Gaussian 09 GINC-KIMIK2075 CBGUSER 000213388 EM64L-G09RevD.01 17-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 310.2408999999998 0 1 AuxInfo=1/0/N:8,9,10,11,23,12,25,24,17,18,22,21,15,16,6,4,5,20,7,19,13,14,3,1,2/E:(1,2,3,4)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3,22.3/rA:56OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s7;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s20;s21;s22s24;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8548.inp" -scrdir="/scratch/" chk=000213388.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 000213388 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 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 7 13 14 19 4 5 6 8 9 26 10 11 27 7 28 29 12 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 15 16 17 46 18 47 18 48 49 20 21 22 23 24 50 25 51 52 53 54 25 55 56 1.4817 1.3596 1.4034 1.4016 1.5129 1.5026 1.4935 1.5373 1.5381 1.1225 1.5383 1.5344 1.1262 1.5448 1.1137 1.1153 1.5175 1.1105 1.0938 1.0972 1.0983 1.0974 1.0942 1.0966 1.0934 1.0945 1.0981 1.0937 1.0978 1.0967 1.0945 1.0982 1.1013 1.4115 1.4151 1.4018 1.3897 1.0893 1.3927 1.0901 1.403 1.0897 1.0874 1.4126 1.3978 1.4004 1.4904 1.3978 1.0882 1.3997 1.0896 1.0992 1.0984 1.103 1.3974 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 4 4 5 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 7 7 28 1 1 1 6 6 12 4 4 4 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 7 7 7 43 43 44 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 20 19 19 22 19 19 24 20 20 25 20 20 20 52 52 53 21 21 25 22 22 24 1 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 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 23 23 23 24 24 24 25 25 25 13 19 5 6 6 8 9 26 9 26 26 10 11 27 11 27 27 7 28 29 28 29 29 6 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 14 15 15 13 16 16 17 46 46 18 47 47 18 48 48 17 49 49 20 21 21 22 23 23 24 50 50 25 51 51 52 53 54 53 54 54 25 55 55 24 56 56 122.437 116.771 112.8988 112.6727 112.9838 110.3742 109.6936 110.5522 108.7577 108.6595 108.7597 114.477 109.3129 106.4329 110.8091 107.9452 107.5432 109.8838 112.671 111.7426 108.7195 107.9992 105.6227 105.5757 100.9183 108.9388 115.5387 112.2944 112.4965 111.0788 111.0663 111.9178 107.9016 107.7608 106.9109 110.9969 110.9637 112.0273 107.7213 107.2069 107.7238 111.7633 111.0261 111.7641 107.6779 107.678 106.685 110.9104 112.0844 110.778 107.4806 108.1148 107.2893 111.7219 111.142 110.143 107.4719 108.9001 107.3125 129.4378 112.0141 118.5306 118.7317 120.2839 120.8008 120.2819 118.219 121.4991 119.8452 119.2956 120.8591 120.6095 119.6604 119.73 119.9305 120.0391 120.0299 114.8928 122.4535 122.5421 117.3543 121.3061 121.3396 118.5677 120.5039 120.9277 120.9214 119.389 119.6883 111.4265 111.6747 111.6822 107.576 107.0708 107.1541 120.2088 119.6597 120.1315 120.3945 119.6539 119.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 19 19 14 14 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 26 26 26 3 3 3 8 8 8 26 26 26 3 3 3 11 11 11 27 27 27 3 3 3 10 10 10 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 1 1 15 15 1 1 14 14 2 2 13 13 13 13 46 46 14 14 47 47 15 15 48 48 2 2 21 21 2 2 20 20 19 19 23 23 19 19 19 22 22 22 19 19 50 50 20 20 51 51 21 21 55 55 1 1 1 1 1 2 2 2 2 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 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 7 7 7 13 13 14 14 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 12 30 14 15 13 16 20 21 8 9 26 8 9 26 10 11 27 10 11 27 7 28 29 7 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 12 30 1 12 30 1 12 30 43 44 45 43 44 45 43 44 45 2 16 2 16 17 46 17 46 18 47 18 47 18 48 18 48 17 49 17 49 16 49 16 49 22 23 22 23 24 50 24 50 25 51 25 51 52 53 54 52 53 54 25 55 25 55 24 56 24 56 22 56 22 56 -83.8347 155.5297 36.9635 -3.4838 178.0856 136.4536 -48.4312 145.493 -38.2588 177.4283 57.6091 -62.3244 -53.0902 -172.9095 67.1571 70.6452 -164.3848 -48.5127 -58.6769 66.2932 -177.8348 130.9753 -107.6297 11.1076 -99.5869 21.8081 140.5453 -177.5779 -57.4793 61.9263 -57.1956 62.9029 -177.6914 61.0443 -178.8572 -59.4515 56.4022 176.1509 -63.4056 -64.3998 55.3489 175.7924 177.4236 -62.8277 57.6158 -57.4902 -177.7388 63.2709 178.3326 58.0839 -60.9064 60.8143 -59.4344 -178.4247 170.4511 -69.4135 50.3874 -62.4742 57.6612 177.4621 55.2897 175.4251 -64.774 -156.3074 -45.7523 85.1088 79.9596 -169.4853 -38.6242 -34.1868 76.3682 -152.7706 -74.0271 46.0108 164.8067 172.6919 -67.2702 51.5257 41.9272 161.9651 -79.2391 -3.0143 -178.1034 175.3295 0.2405 178.7361 -1.2062 0.1157 -179.8266 -175.4452 4.4223 -0.4322 179.4353 -0.2817 179.8264 179.6588 -0.2331 0.265 -179.9989 -179.6003 0.1358 0.0904 -179.6457 179.9822 0.2461 174.9544 -5.0238 -1.2901 178.7317 -175.0387 5.2615 0.9238 -178.776 0.7887 -179.63 -179.2331 0.3482 110.9781 -128.6881 -8.7169 -68.9992 51.3345 171.3057 -0.0366 179.9423 179.6618 -0.3593 0.0424 179.7904 -179.5376 0.2104 -0.4355 179.8173 179.5858 -0.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 336 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= 22578 NPrTT= 113193 LenC2= 20136 LenP2D= 62230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.44D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00214 0.00243 0.00281 0.00296 0.00325 0.00468 0.00519 0.00774 0.00990 0.01187 0.01575 0.01647 0.01876 0.01921 0.01965 0.01999 0.02022 0.02051 0.02079 0.02089 0.02102 0.02104 0.02113 0.02117 0.02121 0.02128 0.02138 0.02151 0.02163 0.02277 0.03646 0.03715 0.03903 0.04142 0.04894 0.04912 0.05074 0.05135 0.05245 0.05312 0.05353 0.05484 0.05544 0.05596 0.05629 0.05681 0.05746 0.05806 0.05827 0.05908 0.06141 0.06540 0.07257 0.07420 0.08608 0.09780 0.13514 0.14961 0.15430 0.15858 0.15939 0.15989 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16005 0.16007 0.16012 0.16032 0.16036 0.16053 0.16065 0.16108 0.16137 0.16236 0.16280 0.17368 0.17799 0.18162 0.18921 0.19357 0.20894 0.21939 0.22001 0.22431 0.22570 0.23445 0.23953 0.24325 0.24532 0.24600 0.25007 0.25503 0.27409 0.27945 0.28462 0.28731 0.29052 0.29788 0.30134 0.30343 0.31077 0.31350 0.31761 0.32009 0.32367 0.32640 0.32991 0.33344 0.33564 0.33659 0.33672 0.33856 0.33869 0.33894 0.33935 0.33978 0.34048 0.34072 0.34151 0.34245 0.34293 0.34333 0.34364 0.34402 0.34439 0.34574 0.34744 0.34812 0.34856 0.34891 0.34910 0.34983 0.35020 0.35095 0.35359 0.36848 0.39059 0.40563 0.41067 0.41460 0.41758 0.44434 0.44647 0.44823 0.45177 0.45565 0.45746 0.45962 0.46111 0.46753 0.50195 0.51684 0.96428 RFO step: Lambda=-3.64160949D-07. 1 2 3 0.00209486 0.00000470 0.00000000 0.00000149 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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0.00291 0.00322 0.00313 0.00304 0.00335 -0.00003 -0.00003 -0.00011 -0.00011 -0.00008 0.00006 -0.00002 0.00012 0.00011 -0.00003 0.00011 -0.00003 2.84358 2.64095 2.69307 2.69017 2.84607 2.83301 2.81034 2.92634 2.92209 2.11899 2.94452 2.91764 2.08700 2.94994 2.10004 2.08872 2.88477 2.08161 2.08992 2.08799 2.08463 2.09021 2.08819 2.08559 2.08960 2.09011 2.08876 2.08951 2.08485 2.08769 2.08551 2.08596 2.08343 2.69444 2.68618 2.67332 2.65890 2.06845 2.66238 2.06915 2.67488 2.06943 2.06855 2.68528 2.67092 2.67679 2.86247 2.66812 2.06846 2.67187 2.07221 2.09163 2.08490 2.08686 2.67100 2.07015 2.06956 2.17875 2.09967 2.01554 1.97320 2.00037 1.93329 1.96551 1.92206 1.88591 1.87897 1.87504 2.00092 1.94283 1.84740 1.93215 1.87776 1.85351 2.01179 1.94489 1.90753 1.88296 1.85499 1.85317 1.88638 1.81191 1.88899 2.00261 1.93128 1.93519 1.91745 1.91686 1.96785 1.89842 1.87775 1.88383 1.92952 1.90133 1.97626 1.88360 1.89714 1.87304 1.94503 1.92244 1.95016 1.88396 1.88937 1.87004 1.91667 1.95236 1.92722 1.87150 1.89421 1.90018 1.92645 1.93117 1.90540 1.89257 1.91632 1.89158 2.23692 1.98695 2.05668 2.07083 2.10700 2.10120 2.12442 2.04075 2.11799 2.10982 2.07269 2.10059 2.09200 2.08880 2.10238 2.08218 2.09236 2.10857 2.01573 2.13507 2.12959 2.04664 2.10638 2.13013 2.08230 2.09647 2.10441 2.12428 2.06852 2.09038 1.93946 1.93736 1.94213 1.88628 1.85636 1.89945 2.09506 2.08663 2.10148 2.08846 2.09562 2.09911 -1.16689 2.98258 0.92544 -0.46142 2.76060 2.54807 -0.69105 2.60504 -0.61537 2.79618 0.68197 -1.41044 -1.13482 3.03415 0.94173 1.16844 -2.90476 -0.89825 -1.17149 1.03850 3.04501 2.23458 -1.89529 0.14741 -1.68934 0.46399 2.50669 3.09300 -1.10274 0.99879 -1.02959 1.05786 -3.12380 0.99061 3.07805 -1.10361 0.95303 3.02005 -1.18054 -1.18800 0.87902 2.96161 3.07242 -1.14374 0.93885 -0.93738 -3.02790 1.17891 3.13033 1.03981 -1.03657 1.11211 -0.97841 -3.05480 2.99660 -1.21078 0.90838 -1.03940 1.03641 -3.12762 0.99388 3.06968 -1.09434 -2.77736 -0.76535 1.44031 1.32007 -2.95111 -0.74545 -0.66147 1.35054 -2.72699 -1.14449 0.95048 3.03079 3.08400 -1.10422 0.97609 0.88035 2.97532 -1.22755 -0.00450 -3.04889 3.05390 0.00951 3.06813 -0.06683 -0.00197 -3.13693 -3.05565 0.07201 -0.01329 3.11437 -0.00201 -3.14154 3.13265 -0.00688 0.00912 3.13781 -3.11831 0.01038 -0.00150 -3.13007 3.13802 0.00945 3.07201 -0.06110 0.00897 -3.12415 -3.06733 0.07786 -0.00966 3.13554 -0.00294 3.13629 3.13006 -0.01390 1.20293 -2.98053 -0.86228 -1.92978 0.16995 2.28820 0.00409 3.14103 -3.14112 -0.00418 -0.00227 3.13867 -3.14147 -0.00052 0.00171 -3.13923 -3.13519 0.00705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000023 0.007953 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.546335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 7 13 14 19 4 5 6 8 9 26 10 11 27 7 28 29 12 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 15 16 17 46 18 47 18 48 49 20 21 22 23 24 50 25 51 52 53 54 25 55 56 1.5048 1.3975 1.4251 1.4236 1.5062 1.4992 1.4871 1.5486 1.5462 1.1213 1.558 1.5439 1.1044 1.5611 1.1113 1.1053 1.5266 1.1015 1.1059 1.1049 1.1031 1.1061 1.1051 1.1036 1.1058 1.106 1.1053 1.1057 1.1033 1.1047 1.1036 1.1039 1.1025 1.4258 1.4214 1.4146 1.407 1.0946 1.4089 1.0949 1.4155 1.0951 1.0946 1.4209 1.4134 1.4165 1.5148 1.4119 1.0946 1.4139 1.0966 1.1068 1.1033 1.1043 1.4135 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 7 14 4 4 5 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 7 7 28 1 1 1 6 6 12 4 4 4 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 7 7 7 43 43 44 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 20 19 19 22 19 19 24 20 20 25 20 20 20 52 52 53 21 21 25 22 22 24 1 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 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 23 23 23 24 24 24 25 25 25 13 19 5 6 6 8 9 26 9 26 26 10 11 27 11 27 27 7 28 29 28 29 29 6 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 14 15 15 13 16 16 17 46 46 18 47 47 18 48 48 17 49 49 20 21 21 22 23 23 24 50 50 25 51 51 52 53 54 53 54 54 25 55 55 24 56 56 124.8534 120.2952 115.4858 113.0617 114.6235 110.773 112.6504 110.1271 108.0336 107.656 107.4116 114.638 111.3002 105.8326 110.7157 107.605 106.2084 115.2522 111.4488 109.3009 107.8599 106.3045 106.1769 108.0829 103.7955 108.2403 114.764 110.6294 110.8897 109.8719 109.8218 112.741 108.7749 107.597 107.9273 110.5745 108.9187 113.2415 107.9114 108.6956 107.3174 111.4522 110.1513 111.7317 107.9432 108.2461 107.1417 109.8254 111.8566 110.4128 107.2238 108.537 108.8775 110.3792 110.6388 109.1801 108.4308 109.7889 108.3918 128.1801 113.8309 117.8406 118.6324 120.7424 120.3872 121.7229 116.9239 121.3521 120.887 118.7587 120.3494 119.8598 119.6758 120.4644 119.299 119.879 120.8178 115.5061 122.3156 122.0173 117.2624 120.6939 122.0419 119.3092 120.1167 120.5738 121.7134 118.5159 119.7705 111.1293 110.9961 111.2635 108.0797 106.3747 108.8266 120.0364 119.5545 120.4085 119.6591 120.0708 120.2701 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 13 7 7 19 19 14 14 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 26 26 26 3 3 3 8 8 8 26 26 26 3 3 3 11 11 11 27 27 27 3 3 3 10 10 10 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 1 1 15 15 1 1 14 14 2 2 13 13 13 13 46 46 14 14 47 47 15 15 48 48 2 2 21 21 2 2 20 20 19 19 23 23 19 19 19 22 22 22 19 19 50 50 20 20 51 51 21 21 55 1 1 1 1 1 2 2 2 2 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 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 7 7 7 13 13 14 14 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 12 30 14 15 13 16 20 21 8 9 26 8 9 26 10 11 27 10 11 27 7 28 29 7 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 12 30 1 12 30 1 12 30 43 44 45 43 44 45 43 44 45 2 16 2 16 17 46 17 46 18 47 18 47 18 48 18 48 17 49 17 49 16 49 16 49 22 23 22 23 24 50 24 50 25 51 25 51 52 53 54 52 53 54 25 55 25 55 24 56 24 56 22 56 22 -66.896 170.8341 52.9615 -26.2401 158.3326 146.1867 -39.3962 149.0898 -35.4392 160.181 39.0459 -80.8391 -65.0217 173.8432 53.9582 66.9757 -166.4039 -51.4444 -67.1179 59.5025 174.4621 127.9635 -108.6944 8.3545 -96.8361 26.5061 143.555 177.1601 -63.2319 57.1564 -59.015 60.593 -179.0187 56.6987 176.3067 -63.3049 54.6637 173.0824 -67.6003 -68.0212 50.3976 169.7149 176.1053 -65.4759 53.8414 -53.8822 -173.6698 67.3674 179.197 59.4094 -59.5534 63.533 -56.2546 -175.2174 171.6352 -69.4341 51.9813 -59.6219 59.3088 -179.2758 56.9087 175.8394 -62.7452 -159.1582 -43.8888 82.4989 75.6188 -169.1117 -42.724 -37.9109 77.3585 -156.2538 -65.6391 54.382 173.59 176.6346 -63.3444 55.8636 50.3811 170.4022 -70.3899 -0.3158 -174.7534 174.9534 0.5159 175.8418 -3.7823 -0.0941 -179.7182 -175.0616 4.1355 -0.7424 178.4546 -0.1136 -180.0016 179.4939 -0.3941 0.5248 179.7858 -178.6595 0.6015 -0.0983 -179.3522 179.7888 0.5349 175.9938 -3.5277 0.5079 -179.0136 -175.7273 4.4744 -0.5489 179.6528 -0.1669 179.7008 179.3477 -0.7846 68.7507 -170.9388 -49.5895 -110.7475 9.563 130.9124 0.2362 179.9698 -179.9665 -0.2329 -0.1256 179.829 -179.9917 -0.037 0.0919 -179.8627 -179.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.00011 0.00023 -0.00018 0.00099 -0.00185 0.00012 0.00250 0.00034 0.00174 -0.00012 -0.00023 0.00002 0.00028 -0.00008 0.00001 -0.00005 0.00006 -0.00007 -0.00609 0.00266 -0.00103 -0.00419 -0.00040 0.00141 -0.00047 -0.00170 -0.00602 0.00287 -0.00698 -0.00338 0.00180 -0.00053 0.00070 -0.00141 -0.00662 -0.00444 -0.00673 0.00758 0.00168 0.00104 0.00843 -0.00313 -0.01684 0.05772 0.03546 0.02051 -0.04549 0.04369 -0.00349 0.01939 0.01072 0.04680 0.02135 0.02579 0.01373 0.01018 -0.03690 0.01042 -0.02370 0.06040 0.07413 -0.06560 -0.01305 -0.00857 0.00491 0.06541 0.01978 0.00598 -0.03441 -0.01492 -0.13674 0.02814 -0.04543 -0.03198 0.00956 -0.00192 -0.00976 0.00107 -0.00434 0.00554 -0.00692 -0.00598 0.00537 -0.00495 -0.00697 -0.00679 0.00444 0.00449 -0.00707 -0.02763 0.03944 0.06563 0.02398 -0.10413 0.47913 -0.02014 -0.34012 -0.04085 -0.01195 0.02000 -0.28668 0.03301 -0.30942 -0.04514 0.49982 0.09444 0.14225 0.07895 -0.13497 -0.25228 -0.67774 0.09225 -0.14828 -0.06314 0.14993 -0.00737 -0.14060 0.04141 -0.24184 -0.28070 -0.24981 -0.03055 0.07348 -0.22484 0.17869 0.50177 -0.12117 -0.16940 0.08706 -0.18971 -0.00473 -0.07657 0.09940 -0.20132 -0.07283 0.12558 0.16585 0.26565 0.23953 0.30346 0.63653 0.38451 -0.24085 0.22520 0.11893 0.10218 -0.37937 0.18082 0.24602 0.10614 0.48076 -0.01586 -0.07705 0.55751 0.45832 -0.27824 0.78405 -0.15864 -0.22050 0.78794 0.38224 1.34550 -0.37196 -0.62732 0.39265 -1.76533 1.05735 0.00286 0.72019 -0.17286 0.26278 -0.14937 0.19837 -0.49469 -0.01902 0.30100 0.27328 -0.35584 -0.47945 -0.33028 0.23014 -0.19543 0.06660 0.00000 0.20892 0.05510 0.40428 0.02386 -0.64765 -0.16183 -0.18748 0.15759 0.51317 0.21261 -0.52642 0.20402 -0.71037 0.32273 -0.06471 0.28441 -0.93638 0.19842 1.37480 -1.45924 -2.33194 -0.33499 -0.36271 0.31246 -1.09190 -0.07909 -1.16370 0.32413 0.34589 0.09093 -0.03053 1.12617 0.32556 0.26767 0.04297 0.02641 0.08029 0.16232 0.04174 -0.46415 -0.05303 0.17318 0.46326 0.04956 0.95649 0.22015 -0.46711 -0.12320 0.38926 -0.10363 -0.21843 0.60353 0.77140 -0.03487 0.33271 0.17250 -0.46232 -0.49826 0.52576 -0.38522 -1.72336 0.62500 -0.72510 0.15649 -0.09283 0.83121 -1.23921 -0.02953 0.53755 -0.41480 0.24697 0.90882 -1.31725 -0.84571 0.72711 0.76473 1.48578 1.06079 -0.39644 0.48471 1.41345 -0.66910 0.02595 0.98534 -0.54484 -0.54489 1.04306 0.09286 -0.30909 -0.55403 -1.49532 1.28897 -0.77620 -0.03952 0.07742 -0.13445 -0.05272 -0.03155 -0.02880 0.07613 -0.11930 -0.00182 -0.01683 -0.07843 -0.03639 -0.03809 0.00700 -0.00193 -0.02022 0.01577 0.01809 -0.01409 0.01884 -0.00030 0.01578 -0.04066 -0.01986 0.02448 -0.00307 0.00463 -0.00847 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.6486 2.1953 0.2830 2.3066 -148.2690 -151.1028 -144.3263 0.8585 -1.7312 2.9225 -0.3696 -3.2034 3.5731 0.8585 -1.7312 2.9225 -113.0862 52.0729 -21.6894 -52.1324 14.5202 -25.2261 -43.8856 11.6968 -24.0342 -13.6873 -5809.4429 -3887.1194 -2175.7960 -408.7600 407.9821 -525.4170 -479.1430 365.3059 -530.6883 -1538.5203 -1304.3340 -932.6313 -178.6206 173.9226 -158.5310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:8,9,10,11,23,12,25,24,17,18,22,21,15,16,6,4,5,20,7,19,13,14,3,1,2/E:(1,2,3,4)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3,22.3/rA:56OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s7;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s20;s21;s22s24;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2478221 0.1803195 0.1280962 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= 301 302 302 302 302 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 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= 22578 NPrTT= 113193 LenC2= 19972 LenP2D= 61127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.84D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 297 299 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.12184772571 -1060.27224048018 -0.150392754468 -1060.56410021263 -0.291859732444 -1059.91707671247 0.647023500152 -1060.58167086289 -0.664594150418 -1060.65495353743 -0.073282674542 -1060.65584820787 -0.000894670433 -1060.65587320235 -0.000024994487 -1060.65589078855 -0.000017586195 -1060.65614885827 -0.000258069725 -1060.65615767996 -0.000008821683 -1060.65615672628 0.000000953682 -1060.65615789840 -0.000001172127 -1060.65615792122 -0.000000022822 -1060.65615792222 -0.000000000992 -1060.65615792229 -0.000000000070 -1060.65615792231 -0.000000000028 -1060.65615792 17 1.056169861649e+03 -7.204556572312e+03 2.719357319684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. -2.55198140e-01 8.63712678e-01 1.11355507e-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 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 1 0.007897368 -0.002146596 0.002968829 0.000203569 0.000150457 0.003336051 -0.002148429 0.011082289 -0.014178395 0.000337401 -0.002344744 0.004530821 0.009926894 0.001319302 0.006540141 0.002554147 0.002450618 0.006790684 0.002993624 -0.008588609 -0.002629013 -0.002305371 -0.002329365 -0.001321622 -0.000765901 0.002943351 0.000879345 -0.002277055 0.000992460 -0.001608515 0.000567683 -0.002957673 0.001125793 0.012605038 0.007349476 0.006595855 -0.010410861 -0.010913032 -0.010736697 0.004423166 -0.006972243 -0.003048021 -0.001320385 0.000213902 -0.000392658 -0.002845425 0.002246435 0.002984626 -0.004372533 -0.008135806 -0.008561433 -0.011436580 -0.002269394 -0.002636213 0.000063299 0.001793211 0.013346931 -0.000776898 0.000058910 -0.003796726 -0.000310057 -0.001179731 -0.006820174 -0.002180335 0.004327432 0.003049460 0.004287076 -0.013024604 0.007966048 -0.003302395 0.003685247 -0.009362220 -0.004571298 0.010835062 0.004152681 0.001966649 -0.001317419 -0.000177815 -0.011365589 -0.008810894 -0.001469870 0.003936047 -0.001242848 0.000317397 0.000234871 0.000490118 0.010550719 0.007325667 0.000722996 -0.006106007 0.003572907 0.004557009 -0.004957534 0.002705684 -0.001807143 0.004293033 0.000756061 -0.001050562 -0.004614334 0.001111396 -0.005358926 0.002572982 0.003078442 0.002489219 -0.006186892 0.001150669 0.005296033 0.000059395 0.003322379 0.004217439 -0.006438419 -0.000807516 0.004717021 0.005524845 -0.002808328 -0.000485097 -0.000084549 -0.001806212 0.006143774 0.005176550 -0.002284762 0.000642745 -0.001279512 0.005019446 -0.002310906 0.001289109 -0.002833342 -0.004799282 0.003692554 -0.000598028 -0.000236991 -0.004774245 -0.000188137 0.001050918 0.001536510 0.003100992 -0.000668642 -0.000760071 -0.001857715 0.001498874 0.002070704 -0.001066906 -0.002805033 -0.002715876 -0.005087342 -0.000807995 -0.000322028 0.000560181 -0.001710323 -0.003741660 -0.000600870 0.001075880 0.004644496 0.003265432 0.002023752 0.002900742 -0.003370442 0.001713312 0.003464866 -0.000090390 0.001294721 -0.000357152 -0.001051178 0.002261362 -0.003611944 -0.002125807 0.004630535 0.000328429 0.014178395 0.004723862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1060.67429402353 -1060.67436098105 -0.000066957525 -1060.67435911064 0.000001870415 -1060.67470483039 -0.000345719754 -1060.67471089318 -0.000006062792 -1060.67470908504 0.000001808140 -1060.67471130548 -0.000002220439 -1060.67471131807 -0.000000012591 -1060.67471131930 -0.000000001226 -1060.67471131958 -0.000000000277 -1060.67471131966 -0.000000000081 -1060.67471131967 -0.000000000008 -1060.67471132 12 1.055104719479e+03 -7.095857794597e+03 2.665635946774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803931 -18.775855 -13.978585 -9.967556 -9.965229 -9.962848 -9.941739 -9.925536 -9.920085 -9.919452 -9.911209 -9.910538 -9.909911 -9.908642 -9.906669 -9.906444 -9.902412 -9.901561 -9.899483 -9.891345 -9.881603 -9.875855 -9.874366 -9.873813 -9.869415 -0.983292 -0.946641 -0.825469 -0.785502 -0.770067 -0.709394 -0.706346 -0.704347 -0.688225 -0.673199 -0.663024 -0.648706 -0.620855 -0.613578 -0.607461 -0.598627 -0.577955 -0.552254 -0.546480 -0.529326 -0.527253 -0.511549 -0.487984 -0.476739 -0.461202 -0.441474 -0.436970 -0.431624 -0.424488 -0.415086 -0.407387 -0.402218 -0.394251 -0.393867 -0.385235 -0.378453 -0.372637 -0.371302 -0.359940 -0.355885 -0.349499 -0.346961 -0.344288 -0.338867 -0.338040 -0.332265 -0.329428 -0.328407 -0.326198 -0.319682 -0.316089 -0.312316 -0.311990 -0.306425 -0.300901 -0.298829 -0.291731 -0.290296 -0.288278 -0.279278 -0.277229 -0.269400 -0.251811 -0.229399 -0.220808 -0.199370 -0.182198 -0.150374 -0.045954 -0.038152 -0.028610 -0.021366 0.036285 0.065044 0.074708 0.086401 0.087035 0.093572 0.095918 0.102496 0.105194 0.108891 0.110730 0.112921 0.119429 0.122598 0.127697 0.131497 0.133877 0.135527 0.137477 0.139483 0.144078 0.146726 0.147353 0.150518 0.157748 0.160773 0.162101 0.166485 0.172391 0.173904 0.178196 0.180370 0.183315 0.187081 0.189513 0.190197 0.194481 0.195617 0.199948 0.207694 0.211746 0.215471 0.218500 0.232582 0.234964 0.235876 0.239751 0.246038 0.249906 0.256806 0.260462 0.263391 0.266730 0.273421 0.278288 0.282397 0.287027 0.291516 0.294552 0.301415 0.304952 0.312391 0.316943 0.323949 0.328673 0.332953 0.337377 0.342816 0.348861 0.350505 0.355281 0.357778 0.358976 0.363678 0.367556 0.369835 0.373862 0.375464 0.380064 0.387810 0.393481 0.398129 0.400943 0.408147 0.408728 0.414550 0.416803 0.419718 0.424870 0.431440 0.437035 0.443827 0.445377 0.448578 0.458060 0.466368 0.469433 0.473981 0.480975 0.485348 0.496804 0.499891 0.515292 0.521911 0.533100 0.538548 0.545135 0.558783 0.568873 0.578742 0.588051 0.600647 0.606398 0.616129 0.620088 0.624947 0.640400 0.646231 0.655836 0.662372 0.665577 0.694931 0.711773 0.715292 0.726029 0.760191 0.793185 0.806619 0.815710 0.850171 0.875988 0.889688 0.898111 0.912147 0.914197 0.916264 0.930893 0.937335 0.938488 0.955688 0.959885 0.962447 0.972152 0.980477 0.989016 0.999965 1.008833 1.021300 1.027367 1.035995 1.050949 1.067652 1.075631 1.082791 1.094713 1.102122 1.104424 1.116667 1.125496 1.136080 1.144635 1.150648 1.153884 1.162087 1.180485 1.186313 1.191992 1.206699 1.209504 1.213552 1.230952 1.238158 1.251270 1.270788 1.278374 1.293484 1.316519 1.330622 1.347567 1.358439 1.367246 1.386599 1.408933 1.428654 1.486626 1.499109 1.531356 1.601588 1.852045 1.866615 22.280713 22.316098 22.498310 22.522443 22.535700 22.542340 22.563104 22.579337 22.589953 22.631260 22.641675 22.647794 22.651576 22.654366 22.658082 22.669025 22.674327 22.678631 22.699954 22.701773 22.776380 22.783860 31.571318 41.597842 41.600347 29.115358 29.115994 22.049610 15.955880 15.956352 15.955820 15.959540 15.961130 15.954901 15.960231 15.955813 15.954324 15.957046 15.955015 15.956043 15.954317 15.955963 15.956037 15.954437 15.955879 15.956295 15.956170 15.956458 15.955690 15.955408 2.518784 2.548044 1.676813 1.547824 1.565725 1.508023 1.547727 1.405119 1.700525 1.575979 1.673402 1.681690 1.517293 1.341297 1.350980 1.436115 1.645610 1.524365 1.524357 1.487449 1.453080 1.550084 1.435703 1.297082 1.398435 1.104248 1.247451 1.356881 1.370647 1.301987 1.163986 1.021358 1.289451 1.103824 1.177750 1.116829 1.159762 1.229296 1.324675 1.043509 1.377468 1.156570 1.209267 1.229845 1.373906 1.038616 1.095744 1.163659 1.316064 1.354243 1.333785 1.279122 1.390352 1.236780 1.245040 1.464979 1.373609 1.529238 1.363880 1.388740 1.376999 1.459827 1.838456 1.243431 1.257220 1.601682 1.841304 1.769661 1.388596 1.479747 1.527145 1.686383 2.151592 1.880697 1.123383 1.386314 1.496101 1.330210 1.219484 1.387595 1.221308 1.602578 1.157414 1.146190 1.271737 1.540055 1.166463 1.222163 1.171550 1.194802 1.378443 1.150867 1.294520 1.135780 1.236012 1.198716 1.068258 1.033713 1.209040 1.290397 1.319002 1.216724 1.251935 1.595512 1.304928 1.151249 1.341629 1.490239 1.337018 1.646007 1.142334 1.440123 1.432144 1.427999 1.304526 1.253057 1.248627 1.208615 1.398151 1.145724 1.325153 1.412476 1.414077 1.447906 1.529704 1.499279 1.261558 1.414904 1.374670 1.548099 1.580729 1.409336 1.537169 1.633177 1.503858 1.495067 1.773803 1.388393 1.465768 1.497181 1.661772 1.858920 1.776246 1.826037 1.787461 2.144469 1.703138 1.720365 1.684623 1.843631 1.641618 2.150302 1.720996 1.891276 1.758038 2.050850 1.964278 1.980816 2.334476 1.815794 1.938700 1.812425 2.153071 2.352705 1.799833 2.104543 1.948005 2.289595 1.841673 2.136179 2.077564 2.139047 2.061373 1.891450 2.078565 2.268295 2.148915 2.029164 1.998112 2.031379 2.019313 2.018410 1.942972 2.258236 2.219030 2.122063 3.022808 2.616619 2.073308 1.844813 2.020921 2.333694 1.994322 2.159291 2.685060 2.784500 2.159242 2.345243 2.439064 2.479639 2.569463 2.607961 2.697833 2.802526 2.997553 2.901632 2.976758 2.869075 2.897318 2.899243 2.835141 2.865132 2.869451 2.906747 2.935088 2.870761 2.995649 2.962787 2.992913 2.902393 2.840161 2.919552 2.830329 2.775178 2.789900 2.744297 2.754241 2.688926 2.651836 2.718014 2.795602 2.648745 2.696446 2.820506 2.720802 2.695342 2.739201 2.730093 2.674323 2.725129 2.763825 2.639443 2.711076 2.787342 2.875043 2.761875 2.754408 2.752728 2.797022 3.043479 2.857328 2.994886 2.823644 3.097599 2.879327 2.997610 2.968441 3.006739 3.128832 3.916437 5.337910 5.573188 57.406721 57.408511 57.409975 57.412035 57.409713 57.407813 57.411471 57.405293 57.406077 57.394389 57.385440 57.394084 57.393334 57.379616 57.394583 57.395047 57.392676 57.397489 57.381393 57.400548 57.382660 57.384086 80.070274 105.839809 105.838712 1.055104719479D+03 PT24686.500S 2017-11-17T05:47:00.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85934 0.94144 0.90576 1.03048 1.20915 1.21314 0.19726 0.39267 0.38776 1.13221 0.85941 0.93150 0.92551 1.23808 1.04373 1.18938 0.42153 0.24251 0.35991 1.15948 0.83078 0.82990 0.80451 1.00222 1.00982 0.97326 0.17997 0.20924 0.13509 1.17442 0.81413 0.73464 0.53218 0.85513 0.87942 0.83275 0.05717 0.06700 0.04776 1.17439 0.81407 0.73312 0.55301 0.90270 0.83845 0.83419 0.09029 0.05547 0.01562 1.17430 0.81406 0.72825 0.67204 0.86983 0.85991 0.91154 0.15523 0.07192 0.15808 1.17450 0.81387 0.75425 0.56039 0.87247 0.80236 0.85701 0.02370 0.00776 0.09210 1.17423 0.81422 0.72600 0.69859 0.91681 0.89762 0.90708 0.21715 0.16748 0.20682 1.17423 0.81426 0.72656 0.68691 0.88568 0.91769 0.91745 0.17424 0.22093 0.21559 1.17420 0.81427 0.72371 0.68905 0.90653 0.90473 0.91921 0.17412 0.20324 0.21013 1.17421 0.81418 0.72388 0.71648 0.92722 0.91490 0.88555 0.21272 0.20512 0.17163 1.17419 0.81424 0.72500 0.69736 0.88475 0.91960 0.93168 0.15806 0.20792 0.23737 1.17434 0.81388 0.77311 0.28083 0.79240 0.89164 0.89265 0.02283 0.06475 0.06912 1.17432 0.81394 0.76360 0.29403 0.94307 0.83276 0.80146 -0.02064 0.15747 0.04520 1.17433 0.81405 0.75026 0.54770 0.94177 0.84339 0.85410 0.07455 0.19179 0.19993 1.17432 0.81403 0.75161 0.51624 0.91285 0.85832 0.87229 0.10367 0.14557 0.18925 1.17438 0.81414 0.75437 0.51513 0.91968 0.84751 0.85777 -0.03031 0.19167 0.17424 1.17434 0.81415 0.75025 0.52083 0.94023 0.84349 0.85025 0.13547 0.11564 0.10770 1.17441 0.81380 0.77065 0.34271 0.81488 0.76885 0.96777 0.16534 0.05404 -0.05648 1.17433 0.81387 0.75485 0.38553 0.80334 0.90371 0.90214 0.16570 -0.09423 -0.09999 1.17430 0.81401 0.75022 0.50480 0.81792 0.89931 0.93451 0.22225 0.06064 0.18126 1.17436 0.81401 0.75205 0.55002 0.79344 0.89501 0.94139 0.20276 0.05701 0.16336 1.17413 0.81429 0.72112 0.72976 0.92797 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85936 0.94046 0.91546 1.02569 1.16042 1.24359 0.22470 0.38647 0.40518 1.13226 0.85940 0.93356 0.92974 1.23553 1.07053 1.14336 0.42436 0.28858 0.32306 1.15937 0.83093 0.82087 0.78192 1.01459 0.97729 1.01743 0.18823 0.16124 0.17245 1.17443 0.81415 0.73472 0.53233 0.85442 0.87371 0.83290 0.06371 0.03914 0.09041 1.17440 0.81411 0.73367 0.55619 0.90813 0.82397 0.84035 0.11206 0.07064 0.01753 1.17431 0.81412 0.72973 0.66102 0.87373 0.85740 0.90905 0.15966 0.08785 0.15520 1.17453 0.81393 0.75302 0.55577 0.86283 0.77820 0.87431 0.03167 0.01991 0.09580 1.17427 0.81425 0.72629 0.69563 0.89989 0.88715 0.91558 0.20590 0.15861 0.21237 1.17425 0.81427 0.72409 0.70665 0.89178 0.89568 0.91982 0.19530 0.18708 0.23730 1.17425 0.81430 0.72344 0.69456 0.90261 0.89486 0.90859 0.19220 0.20328 0.20342 1.17424 0.81421 0.72250 0.72242 0.91861 0.91597 0.87638 0.21128 0.21071 0.16295 1.17421 0.81427 0.72507 0.70062 0.87942 0.91851 0.92640 0.14564 0.19872 0.22806 1.17440 0.81392 0.76887 0.32743 0.77933 0.88328 0.88355 0.02853 0.09579 0.03556 1.17439 0.81398 0.76547 0.31594 0.93975 0.83666 0.77058 -0.04522 0.16082 0.03957 1.17436 0.81407 0.75087 0.55282 0.93583 0.83729 0.85026 0.08146 0.20363 0.16780 1.17434 0.81408 0.75056 0.52767 0.90446 0.84843 0.87704 0.11131 0.17455 0.15756 1.17440 0.81417 0.75384 0.52604 0.90568 0.83341 0.86938 -0.02467 0.19444 0.17925 1.17438 0.81417 0.75086 0.53375 0.93290 0.82655 0.85423 0.12316 0.13045 0.10964 1.17445 0.81386 0.77011 0.36580 0.80949 0.76805 0.95305 0.16259 0.05659 -0.08719 1.17438 0.81393 0.75397 0.40978 0.80177 0.89125 0.89411 0.15146 -0.05720 -0.13698 1.17433 0.81407 0.75019 0.51558 0.81431 0.88373 0.93478 0.23149 0.05798 0.18480 1.17440 0.81405 0.75328 0.55007 0.79166 0.88017 0.93684 0.21512 0.08258 0.18671 1.17418 0.81429 0.72296 0.72966 0.92517 0.91618 0.89178 0.22882 0.20559 0.18842 1.17441 0.81414 0.75380 0.53853 0.78908 0.88780 0.92780 0.21384 0.09472 0.03876 1.17440 0.81417 0.75313 0.52940 0.79903 0.90207 0.90837 0.22861 0.15910 -0.02203 0.51545 0.30126 0.52283 0.24914 0.51737 0.25352 0.51439 0.26745 0.51837 0.24357 0.51059 0.28657 0.50958 0.27285 0.51434 0.26880 0.50845 0.27057 0.51061 0.27461 0.51395 0.26029 0.51276 0.26827 0.50934 0.27794 0.51178 0.25688 0.50992 0.28265 0.51508 0.24287 0.51048 0.27039 0.51027 0.26924 0.51049 0.27294 0.50500 0.26584 0.51167 0.23713 0.51293 0.22062 0.51576 0.25599 0.51563 0.25580 0.51255 0.20866 0.51618 0.24995 0.50716 0.25035 0.51125 0.27167 0.50663 0.24908 0.51561 0.25453 0.51568 0.25663 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 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 H -0.293644 -0.340377 -0.124316 -0.009921 -0.051048 -0.422064 0.040027 -0.689932 -0.746224 -0.711508 -0.729266 -0.710906 0.209340 0.228046 -0.368382 -0.339991 -0.225940 -0.250100 0.213204 0.303525 -0.361268 -0.384881 -0.797063 -0.232872 -0.246240 0.183285 0.228028 0.229104 0.218161 0.238062 0.202844 0.217575 0.216858 0.220977 0.214785 0.225756 0.218971 0.212716 0.231332 0.207430 0.242042 0.219135 0.220485 0.216564 0.229155 0.251197 0.266451 0.228258 0.228567 0.278790 0.233866 0.242491 0.217079 0.244292 0.229859 0.227687 0.00000 -1.50793572e-01 9.49640711e-01 -7.07773189e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3833 2.4137 -0.0180 2.4441 -146.9370 -152.7072 -143.1280 0.5945 -1.2911 3.4923 0.6537 -5.1164 4.4627 0.5945 -1.2911 3.4923 -96.4970 63.7967 -28.6751 -46.4782 22.4503 -33.9019 -42.6814 5.0046 -28.2836 -16.1957 -6251.6204 -3839.8612 -2472.6122 -369.1372 589.2979 -481.6607 -478.0251 496.2266 -503.5675 -1609.4930 -1408.9425 -966.2422 -160.1827 205.7160 -136.4463 0 -1060.6747113 3.418E-9 3.225E-5 0.4860187,-3.8039399,3.3179212,0.4419626,-0.9598688,2.5964422 C01 [X(C22H31N1O2)] -0.1507936 0.9496407 -0.0070777 @ 0.000016528 -0.000048478 0.000121039 -0.000021071 0.000014926 -0.000024592 0.000136887 0.000090102 -0.000024742 -0.000027293 -0.000025224 -0.000066500 0.000109486 -0.000121383 -0.000023039 -0.000009258 -0.000066505 0.000013625 -0.000017102 0.000026900 -0.000072543 -0.000050553 0.000012180 0.000064229 0.000049512 0.000028238 0.000024378 -0.000077620 0.000077041 -0.000026377 -0.000029334 0.000033646 -0.000011589 0.000008025 0.000031701 -0.000018190 0.000004974 0.000006055 -0.000089692 0.000000485 -0.000017987 0.000051940 0.000022720 0.000011176 -0.000016715 -0.000028523 0.000010077 0.000025569 -0.000035011 0.000007604 -0.000002327 0.000026783 -0.000016999 -0.000021458 -0.000016703 -0.000010891 -0.000030465 0.000008891 0.000006758 0.000085703 0.000030342 -0.000007192 -0.000006230 0.000024466 -0.000012624 0.000030915 -0.000064148 0.000027928 -0.000046285 -0.000012468 0.000021246 0.000007267 -0.000009970 -0.000005421 -0.000024772 -0.000024340 -0.000024238 0.000018596 -0.000033845 0.000023816 0.000013179 0.000015098 0.000041158 -0.000008218 0.000012210 -0.000021209 0.000009582 0.000010881 -0.000040159 -0.000001853 -0.000003640 0.000008142 -0.000005512 0.000003741 0.000005087 -0.000007448 -0.000011425 -0.000017866 -0.000033885 -0.000029981 -0.000016107 0.000010267 -0.000015069 0.000023710 0.000024044 -0.000027452 0.000022416 0.000007141 0.000006518 -0.000011950 0.000006499 0.000006685 0.000012630 0.000004925 -0.000009332 -0.000003323 0.000011054 0.000014354 0.000001548 0.000003066 0.000005261 -0.000021661 0.000004576 -0.000004420 -0.000002823 0.000021945 -0.000010633 -0.000017541 -0.000000091 0.000017973 0.000028168 0.000009012 0.000002072 -0.000000989 -0.000015013 -0.000004886 0.000010199 -0.000008202 0.000002184 -0.000013610 -0.000002758 -0.000013078 0.000002575 -0.000008562 -0.000003600 -0.000013332 -0.000007197 0.000000326 -0.000002509 0.000004897 -0.000003658 -0.000003270 -0.000002618 0.000023178 -0.000012357 -0.000000076 -0.000000724 -0.000023772 0.000002042 0.000038754 -0.000010626 0.000011683 -0.000001431 0.000003684 0.000010788 -0.000001766 0.000001334 0.000008990 310.2408999999998 AuxInfo=1/0/N:8,9,10,11,23,12,25,24,17,18,22,21,15,16,6,4,5,20,7,19,13,14,3,1,2/E:(1,2,3,4)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3,22.3/rA:56OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s7;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s20;s21;s22s24;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213388 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:8,9,10,11,23,12,25,24,17,18,22,21,15,16,6,4,5,20,7,19,13,14,3,1,2/E:(1,2,3,4)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3,22.3/rA:56OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s7;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s20;s21;s22s24;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9937.inp" -scrdir="/scratch/" chk=000213388-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 000213388 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 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000268 0.000077 0.067849 0.023118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062458e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.4424999458 312 724 312 93 93 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 C22H31NO2 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 0 310.2408999999998 AuxInfo=1/0/N:8,9,10,11,23,12,25,24,17,18,22,21,15,16,6,4,5,20,7,19,13,14,3,1,2/E:(1,2,3,4)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3,22.3/rA:56OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s7;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s20;s21;s22s24;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2478221 0.1803195 0.1280962 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= 22578 NPrTT= 113193 LenC2= 19972 LenP2D= 61127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.84D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 296 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.16425697668 -1060.29936070369 -0.135103727014 -1060.57676722139 -0.277406517696 -1059.85052267049 0.726244550891 -1060.59045487790 -0.739932207404 -1060.67390713264 -0.083452254738 -1060.67451376946 -0.000606636823 -1060.67465794845 -0.000144178989 -1060.67467168014 -0.000013731691 -1060.67464534953 0.000026330610 -1060.67465244749 -0.000007097962 -1060.67465016603 0.000002281462 -1060.67465316611 -0.000003000077 -1060.67465322254 -0.000000056438 -1060.67465322373 -0.000000001183 -1060.67465322389 -0.000000000163 -1060.67465322389 -0.000000000005 -1060.67465322383 0.000000000069 -1060.67465322 18 1.055105021980e+03 -7.095858615620e+03 2.665636440470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 402652308 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= 780000000 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= 2.04D-14 1.00D-09 XBig12= 4.68D+02 7.66D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 8.75D+01 1.67D+00. 168 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.39D-01 4.80D-02. 168 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 8.85D-05 6.67D-04. 81 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.44D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.67D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.25D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 762 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.163 -13.404 294.380 -16.242 -9.054 214.083 406.450 -42.400 514.849 -50.547 -26.904 410.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14722.900S 2017-11-17T06:48:39.000+01:00 -18.80393 -18.77586 -13.97858 -9.96755 -9.96522 -9.96283 -9.94174 -9.92554 -9.92009 -9.91945 -9.91119 -9.91053 -9.90992 -9.90864 -9.90665 -9.90644 -9.90241 -9.90155 -9.89948 -9.89134 -9.88159 -9.87587 -9.87437 -9.87381 -9.86941 -0.98329 -0.94664 -0.82547 -0.78549 -0.77006 -0.70939 -0.70634 -0.70435 -0.68822 -0.67320 -0.66302 -0.64870 -0.62085 -0.61358 -0.60746 -0.59863 -0.57795 -0.55225 -0.54648 -0.52932 -0.52725 -0.51155 -0.48798 -0.47674 -0.46120 -0.44147 -0.43697 -0.43162 -0.42448 -0.41508 -0.40739 -0.40222 -0.39425 -0.39387 -0.38523 -0.37845 -0.37264 -0.37130 -0.35993 -0.35589 -0.34949 -0.34696 -0.34428 -0.33887 -0.33804 -0.33227 -0.32943 -0.32841 -0.32619 -0.31968 -0.31609 -0.31231 -0.31199 -0.30643 -0.30090 -0.29882 -0.29173 -0.29029 -0.28828 -0.27928 -0.27723 -0.26940 -0.25181 -0.22940 -0.22081 -0.19937 -0.18219 -0.15037 -0.04595 -0.03815 -0.02861 -0.02136 0.03629 0.06503 0.07471 0.08641 0.08704 0.09357 0.09592 0.10251 0.10519 0.10889 0.11074 0.11291 0.11943 0.12260 0.12771 0.13150 0.13387 0.13553 0.13748 0.13948 0.14407 0.14674 0.14735 0.15052 0.15774 0.16078 0.16211 0.16648 0.17239 0.17390 0.17820 0.18036 0.18331 0.18707 0.18951 0.19021 0.19449 0.19562 0.19994 0.20769 0.21175 0.21546 0.21850 0.23258 0.23496 0.23586 0.23975 0.24606 0.24990 0.25682 0.26045 0.26341 0.26673 0.27343 0.27830 0.28240 0.28704 0.29150 0.29455 0.30144 0.30496 0.31239 0.31695 0.32395 0.32868 0.33296 0.33738 0.34280 0.34885 0.35051 0.35530 0.35778 0.35897 0.36369 0.36755 0.36984 0.37385 0.37546 0.38008 0.38781 0.39347 0.39817 0.40093 0.40816 0.40875 0.41453 0.41681 0.41971 0.42488 0.43145 0.43704 0.44384 0.44536 0.44858 0.45806 0.46636 0.46947 0.47400 0.48097 0.48538 0.49680 0.49993 0.51531 0.52191 0.53310 0.53855 0.54513 0.55878 0.56887 0.57874 0.58802 0.60063 0.60639 0.61612 0.62008 0.62493 0.64039 0.64624 0.65583 0.66236 0.66559 0.69497 0.71179 0.71529 0.72602 0.76015 0.79319 0.80662 0.81571 0.85019 0.87599 0.88970 0.89811 0.91216 0.91420 0.91627 0.93088 0.93733 0.93849 0.95571 0.95990 0.96245 0.97217 0.98047 0.98900 0.99995 1.00886 1.02131 1.02738 1.03600 1.05096 1.06765 1.07564 1.08279 1.09471 1.10211 1.10443 1.11666 1.12549 1.13609 1.14462 1.15064 1.15389 1.16209 1.18047 1.18631 1.19199 1.20670 1.20948 1.21354 1.23096 1.23814 1.25127 1.27079 1.27837 1.29348 1.31653 1.33060 1.34755 1.35841 1.36724 1.38658 1.40894 1.42865 1.48662 1.49913 1.53137 1.60160 1.85204 1.86663 22.28072 22.31610 22.49831 22.52245 22.53571 22.54234 22.56311 22.57935 22.58996 22.63126 22.64168 22.64779 22.65158 22.65436 22.65809 22.66903 22.67432 22.67863 22.69995 22.70178 22.77639 22.78387 31.57132 41.59784 41.60035 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 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 H -0.293729 -0.340349 -0.124240 -0.009860 -0.050525 -0.422585 0.040143 -0.690258 -0.746147 -0.711621 -0.729457 -0.710861 0.209564 0.227978 -0.368479 -0.340103 -0.225966 -0.250091 0.213412 0.303401 -0.361457 -0.384804 -0.797056 -0.232822 -0.246258 0.183238 0.227931 0.229213 0.218228 0.238108 0.202922 0.217649 0.216975 0.220939 0.214760 0.225708 0.218974 0.212722 0.231346 0.207435 0.242085 0.219160 0.220481 0.216559 0.229146 0.251186 0.266505 0.228265 0.228564 0.278808 0.233875 0.242486 0.217089 0.244288 0.229822 0.227703 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.293729 -0.340349 -0.124240 0.173378 0.177406 0.024855 0.278252 -0.052712 -0.084741 -0.048578 -0.060777 -0.044675 0.209564 0.227978 -0.117293 -0.073598 0.002299 -0.021528 0.213412 0.303401 -0.082649 -0.150929 -0.093193 -0.003000 -0.018555 0.00000 -4.47400240e-02 -8.03848189e-01 -5.26329650e-01 2.57162546e+02 -1.34039792e+01 2.94379923e+02 -1.62423209e+01 -9.05421813e+00 2.14082640e+02 -14.8833 -7.8126 -0.0008 -0.0004 0.0004 3.5266 9.2671 20.8147 33.5266 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 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