Gaussian 09 GINC-KIMIK2077 CBGUSER 000298972 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 306.2554999999998 0 1 AuxInfo=1/0/N:25,23,24,19,21,20,22,9,11,13,12,14,10,6,17,18,15,16,7,8,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:54NNNCCCC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s4;s5;s6;s2s9;s7;s8;s7;s8;s2;s2;s3s15;s3s16;s11;s12;s13;s14;s19s21;s20s22;s3;s4;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8545.inp" -scrdir="/scratch/" chk=000298972.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 000298972 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 4 5 6 10 15 16 17 18 25 5 7 26 8 27 9 28 29 11 13 12 14 10 30 31 32 33 19 34 20 35 21 36 22 37 17 38 39 18 40 41 42 43 44 45 23 46 24 47 23 48 24 49 50 51 52 53 54 1.5002 1.496 1.4869 1.5007 1.5001 1.5005 1.5008 1.5008 1.4937 1.5344 1.4898 1.1035 1.4911 1.1035 1.5372 1.1185 1.1097 1.4031 1.4051 1.4036 1.402 1.5391 1.1075 1.108 1.1148 1.1104 1.3971 1.0923 1.397 1.0879 1.397 1.0875 1.3976 1.0902 1.5417 1.1105 1.1123 1.542 1.1119 1.1111 1.1104 1.1116 1.1117 1.1105 1.3984 1.0885 1.399 1.0884 1.3986 1.0882 1.3984 1.0884 1.0875 1.0876 1.1018 1.0997 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 10 15 17 17 18 1 1 5 5 7 1 1 4 4 8 1 1 1 9 9 28 4 4 11 5 5 12 6 6 6 10 10 30 2 2 2 9 9 32 7 7 19 8 8 20 7 7 21 8 8 22 2 2 2 17 17 38 2 2 2 18 18 40 3 3 3 15 15 42 3 3 3 16 16 44 11 11 23 12 12 24 13 13 23 14 14 24 19 19 21 20 20 22 3 3 3 52 52 53 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 6 6 15 16 16 18 25 25 7 26 7 26 26 8 27 8 27 27 9 28 29 28 29 29 11 13 13 12 14 14 10 30 31 30 31 31 9 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 17 38 39 38 39 39 18 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 52 53 54 53 54 54 117.7192 117.6724 111.1386 110.7703 109.4538 109.5776 110.3492 110.3365 117.9751 118.6312 122.1129 116.7332 112.5922 117.3384 119.7429 122.186 117.4391 111.7379 109.8195 106.4294 114.221 109.4912 109.9539 106.75 121.7903 118.5756 119.634 119.0273 120.9392 120.0149 111.9312 108.9379 110.2355 110.22 108.9349 106.4339 109.6823 109.2277 113.0441 108.5292 109.842 106.3764 120.0452 119.4931 120.4611 119.8114 120.0546 120.13 120.0179 120.3033 119.6784 119.8308 119.6671 120.4992 109.4602 108.2783 112.7805 109.3427 109.5205 107.386 109.4535 112.8473 108.1839 109.5605 109.1771 107.5376 109.3063 108.1646 112.921 109.3012 109.6346 107.4368 109.4728 112.9075 108.154 109.5704 109.2357 107.418 120.2542 119.7657 119.9798 120.215 119.8295 119.9552 120.2316 119.8239 119.9445 120.2199 119.8054 119.9745 119.8167 120.1029 120.0803 119.9064 120.0239 120.0694 108.9223 115.099 108.9078 108.3711 106.8835 108.3521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 4 5 5 5 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 18 18 18 25 25 25 17 17 17 25 25 25 17 17 17 18 18 18 7 7 26 26 1 1 5 5 26 26 1 1 4 4 27 27 1 1 1 28 28 28 29 29 29 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 6 6 6 30 30 30 31 31 31 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 5 5 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 25 25 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 26 8 27 9 28 29 9 28 29 9 32 33 9 32 33 17 38 39 17 38 39 18 40 41 18 40 41 15 42 43 15 42 43 16 44 45 16 44 45 52 53 54 52 53 54 8 27 8 27 11 13 11 13 11 13 12 14 12 14 12 14 10 30 31 10 30 31 10 30 31 19 34 19 34 21 36 21 36 20 35 20 35 22 37 22 37 2 32 33 2 32 33 2 32 33 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 51 139.2552 -2.5181 -138.7354 2.1229 -81.607 159.9657 42.4418 -152.2769 89.2959 -28.228 -82.0662 159.1042 40.8839 156.0273 37.1977 -81.0226 177.0779 57.9568 -60.7299 -60.2526 -179.3737 61.9396 -177.0781 60.6377 -58.2157 60.0334 -62.2508 178.8958 -60.0348 -178.9515 62.2885 178.2758 59.3592 -59.4008 59.922 -62.4301 178.8485 -178.381 59.2669 -59.4545 -61.2689 60.6349 -177.4973 177.4921 -60.6042 61.2636 0.7053 -144.3669 146.1883 1.1161 8.3987 -171.7115 -60.8743 119.0155 152.3656 -27.7447 -145.9694 35.6019 -76.6458 104.9255 70.1904 -108.2383 -75.8986 161.9567 45.5169 40.6196 -81.5251 162.0351 157.6038 35.4591 -80.9807 -179.8698 0.4207 0.2416 -179.4679 179.9967 -0.2137 -0.1111 179.6785 -178.0949 2.6389 0.3486 -178.9176 177.9693 -2.6434 -0.4439 178.9434 -73.1932 46.0665 161.9837 48.2154 167.4751 -76.6077 164.6446 -76.0957 39.8215 -0.1721 -179.9485 179.5345 -0.2418 0.0229 -179.7756 179.2886 -0.51 -0.0897 179.8862 -179.8807 0.0952 0.1683 -179.974 -179.2138 0.6439 60.1731 178.3817 -64.099 178.6345 -63.1569 54.3623 -63.9498 54.2588 171.778 -59.835 64.489 -178.0899 64.3939 -171.282 -53.861 -178.0803 -53.7563 63.6648 -0.0291 -179.9107 179.7467 -0.1349 -0.2984 179.9246 179.4999 -0.2771 0.1602 -179.9582 -179.8157 0.066 0.2025 179.9793 -179.655 0.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 17881 LenP2D= 54282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.33D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00315 0.00321 0.00417 0.00457 0.00478 0.00524 0.00589 0.00715 0.00766 0.01389 0.01588 0.01629 0.02030 0.02056 0.02065 0.02081 0.02088 0.02099 0.02106 0.02106 0.02109 0.02112 0.02113 0.02115 0.02118 0.02119 0.02120 0.02130 0.02191 0.02307 0.02484 0.02543 0.03088 0.03743 0.04028 0.04338 0.04430 0.04481 0.04631 0.04696 0.04799 0.05092 0.05323 0.05449 0.05572 0.05599 0.06045 0.06077 0.06838 0.07256 0.07560 0.08281 0.08724 0.08784 0.08859 0.08891 0.08949 0.08991 0.09236 0.09632 0.11135 0.11619 0.12185 0.12582 0.12601 0.12782 0.13879 0.14430 0.15854 0.15872 0.15928 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16020 0.16028 0.16099 0.16587 0.17600 0.18014 0.18891 0.20227 0.21693 0.21954 0.21997 0.22005 0.22009 0.22922 0.23339 0.23476 0.23706 0.24727 0.24976 0.26570 0.26962 0.27183 0.28325 0.28887 0.29095 0.29511 0.30309 0.30867 0.31724 0.31943 0.32186 0.32299 0.32388 0.32409 0.32428 0.32434 0.32493 0.32532 0.32556 0.32561 0.32616 0.32681 0.32746 0.32948 0.33031 0.33143 0.33273 0.33300 0.33419 0.33478 0.33490 0.33667 0.33850 0.34401 0.34785 0.34987 0.35000 0.35011 0.35037 0.35066 0.35094 0.35099 0.35181 0.35721 0.41532 0.41630 0.41720 0.41829 0.45155 0.45396 0.45536 0.45810 0.45909 0.45936 0.46126 0.49607 RFO step: Lambda=-1.05530607D-07. 1 2 0.00115794 0.00000067 0.00000033 0.00000018 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 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 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 2.83345 2.81851 2.81555 2.80604 2.80323 2.80503 2.80029 2.80091 2.78644 2.94931 2.82339 2.08666 2.82893 2.08743 2.90972 2.08898 2.11222 2.68004 2.68406 2.68269 2.67746 2.91942 2.09274 2.09416 2.08905 2.11518 2.66800 2.06774 2.66720 2.07384 2.66739 2.07435 2.66942 2.06938 2.90560 2.08856 2.11677 2.90561 2.11548 2.08993 2.09114 2.11829 2.11801 2.09109 2.67267 2.07125 2.67436 2.07127 2.67352 2.07127 2.67234 2.07144 2.07094 2.07101 2.08831 2.11739 2.08823 2.03903 2.04618 1.97602 1.96870 1.91943 1.92797 1.96293 1.96308 2.10256 2.02301 2.18156 1.95604 1.99054 2.09205 2.02894 2.17971 1.95503 1.99221 1.92773 1.87973 1.94251 1.89995 1.91832 1.89444 2.13138 2.07825 2.07355 2.08319 2.12358 2.07628 1.96036 1.89912 1.91412 1.92394 1.90119 1.86258 1.96380 1.88248 1.94577 1.88185 1.91257 1.87381 2.10285 2.06866 2.11151 2.10508 2.08656 2.09154 2.10731 2.08538 2.09050 2.10282 2.06330 2.11689 1.92871 1.90821 1.94063 1.90358 1.89853 1.88329 1.92683 1.94884 1.89516 1.89467 1.90956 1.88814 1.92669 1.89659 1.94626 1.91125 1.89654 1.88589 1.92769 1.94582 1.89662 1.89679 1.91069 1.88557 2.10095 2.08956 2.09267 2.09621 2.09254 2.09443 2.09569 2.09254 2.09495 2.09910 2.09082 2.09326 2.08599 2.09972 2.09746 2.08684 2.09716 2.09918 1.91474 1.97868 1.91431 1.88449 1.88498 1.88409 2.38661 -0.13078 -2.39264 0.12078 -1.51853 2.69190 0.61736 -2.77028 1.44015 -0.63439 -1.34881 2.86104 0.80805 2.74051 0.66717 -1.38582 3.05062 0.95527 -1.12239 -1.01256 -3.10792 1.09761 -3.04695 1.12673 -0.95359 1.01216 -1.09734 3.10552 -1.00109 -3.09733 1.10896 3.07291 0.97666 -1.10023 1.00238 -1.10837 3.09856 -3.07170 1.10074 -0.97552 -1.01020 1.09792 -3.07796 3.08278 -1.09228 1.01503 0.00809 -2.52385 2.54150 0.00957 0.11033 -3.03322 -1.12162 2.01802 2.63850 -0.50505 -3.01171 0.14756 -1.77507 1.38420 0.74567 -2.37825 -1.18069 2.96741 0.93600 0.87971 -1.25538 2.99640 2.95248 0.81740 -1.21401 3.13906 -0.02196 -0.00057 3.12158 -3.13571 0.00594 0.00399 -3.13754 -3.13110 0.01387 -0.00670 3.13827 3.12558 0.00348 0.00159 -3.12050 -1.13536 0.93834 2.97260 0.98559 3.05930 -1.18962 3.02374 -1.18574 0.84852 -0.00397 3.13715 -3.12565 0.01547 0.00554 -3.13784 -3.13944 0.00037 -0.00288 -3.14082 3.13865 0.00071 0.00469 -3.13462 3.12618 -0.01314 1.00899 3.09640 -1.13045 3.10713 -1.08865 0.96768 -1.12605 0.96135 3.01769 -1.00956 1.13014 -3.09727 1.13196 -3.01153 -0.95575 -3.09423 -0.95453 1.10125 0.00509 -3.14075 -3.13603 0.00132 0.00080 3.13891 -3.13901 -0.00090 -0.00168 -3.13903 3.13625 -0.00109 -0.00589 3.13919 3.13343 -0.00468 0.00006 0.00008 0.00006 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 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-0.00005 0.00006 0.00005 -0.00001 0.00010 -0.00010 0.00001 -0.00006 0.00005 0.00005 -0.00003 0.00004 -0.00005 -0.00007 0.00003 0.00005 0.00013 -0.00008 0.00000 -0.00014 -0.00004 0.00015 0.00001 -0.00002 -0.00002 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00004 0.00010 0.00002 -0.00004 -0.00011 -0.00002 0.00023 0.00015 -0.00065 -0.00079 -0.00133 -0.00129 -0.00121 -0.00095 -0.00091 -0.00083 0.00017 0.00003 0.00011 -0.00005 -0.00019 -0.00011 0.00019 0.00029 0.00031 0.00033 0.00042 0.00044 -0.00012 -0.00023 -0.00016 -0.00026 -0.00037 -0.00030 -0.00002 0.00003 0.00008 -0.00034 -0.00029 -0.00023 0.00005 0.00001 0.00001 0.00032 0.00028 0.00028 -0.00011 -0.00007 -0.00002 -0.00041 -0.00037 -0.00032 -0.00023 -0.00039 -0.00020 -0.00036 -0.00067 -0.00056 -0.00054 -0.00043 -0.00055 -0.00044 0.00043 0.00059 0.00033 0.00048 0.00057 0.00072 0.00045 0.00014 0.00026 0.00013 -0.00018 -0.00006 0.00023 -0.00007 0.00004 0.00004 0.00005 -0.00007 -0.00006 0.00001 -0.00012 0.00012 -0.00002 0.00010 0.00011 -0.00005 -0.00004 -0.00013 -0.00006 0.00002 0.00009 -0.00090 -0.00071 -0.00096 -0.00061 -0.00042 -0.00067 -0.00074 -0.00055 -0.00080 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00012 -0.00004 0.00001 0.00010 0.00006 -0.00007 -0.00001 -0.00014 -0.00023 -0.00020 -0.00041 -0.00027 -0.00024 -0.00045 -0.00039 -0.00036 -0.00057 0.00015 0.00029 0.00017 0.00026 0.00041 0.00029 0.00018 0.00032 0.00020 -0.00003 -0.00002 -0.00004 -0.00002 0.00009 0.00008 0.00006 0.00005 0.00008 0.00006 -0.00001 -0.00002 -0.00012 -0.00011 0.00002 0.00002 2.83376 2.81889 2.81579 2.80601 2.80314 2.80503 2.80012 2.80079 2.78633 2.94935 2.82339 2.08659 2.82895 2.08739 2.90961 2.08899 2.11217 2.68003 2.68404 2.68269 2.67748 2.91938 2.09277 2.09419 2.08908 2.11522 2.66797 2.06773 2.66721 2.07381 2.66739 2.07432 2.66939 2.06936 2.90567 2.08860 2.11675 2.90567 2.11546 2.08996 2.09119 2.11828 2.11797 2.09112 2.67267 2.07124 2.67432 2.07126 2.67348 2.07126 2.67232 2.07143 2.07092 2.07100 2.08834 2.11734 2.08825 2.03863 2.04596 1.97604 1.96870 1.91959 1.92807 1.96299 1.96323 2.10224 2.02324 2.18137 1.95611 1.99065 2.09191 2.02897 2.17949 1.95531 1.99223 1.92770 1.87941 1.94268 1.90009 1.91834 1.89445 2.13144 2.07818 2.07356 2.08328 2.12349 2.07628 1.96051 1.89920 1.91401 1.92406 1.90102 1.86249 1.96402 1.88254 1.94580 1.88182 1.91238 1.87370 2.10284 2.06868 2.11150 2.10507 2.08658 2.09154 2.10730 2.08542 2.09047 2.10281 2.06325 2.11695 1.92876 1.90820 1.94073 1.90348 1.89854 1.88323 1.92688 1.94889 1.89514 1.89471 1.90951 1.88807 1.92672 1.89664 1.94639 1.91118 1.89654 1.88576 1.92765 1.94596 1.89664 1.89677 1.91067 1.88549 2.10096 2.08957 2.09265 2.09622 2.09256 2.09440 2.09569 2.09254 2.09495 2.09911 2.09083 2.09324 2.08600 2.09971 2.09747 2.08685 2.09712 2.09921 1.91478 1.97878 1.91433 1.88445 1.88488 1.88407 2.38684 -0.13063 -2.39329 0.11998 -1.51986 2.69061 0.61615 -2.77123 1.43924 -0.63522 -1.34864 2.86106 0.80816 2.74046 0.66697 -1.38593 3.05082 0.95555 -1.12208 -1.01224 -3.10750 1.09805 -3.04707 1.12650 -0.95375 1.01190 -1.09772 3.10522 -1.00111 -3.09731 1.10904 3.07257 0.97637 -1.10047 1.00243 -1.10836 3.09857 -3.07138 1.10102 -0.97524 -1.01031 1.09785 -3.07798 3.08237 -1.09265 1.01470 0.00786 -2.52423 2.54130 0.00921 0.10966 -3.03379 -1.12216 2.01759 2.63794 -0.50550 -3.01128 0.14814 -1.77474 1.38468 0.74624 -2.37753 -1.18024 2.96755 0.93625 0.87984 -1.25556 2.99633 2.95272 0.81732 -1.21397 3.13910 -0.02191 -0.00064 3.12153 -3.13569 0.00582 0.00411 -3.13756 -3.13100 0.01398 -0.00675 3.13823 3.12545 0.00342 0.00162 -3.12041 -1.13626 0.93764 2.97164 0.98498 3.05889 -1.19029 3.02300 -1.18629 0.84772 -0.00394 3.13718 -3.12563 0.01549 0.00553 -3.13781 -3.13946 0.00038 -0.00300 -3.14086 3.13867 0.00081 0.00475 -3.13470 3.12617 -0.01328 1.00876 3.09619 -1.13086 3.10686 -1.08889 0.96723 -1.12644 0.96099 3.01712 -1.00941 1.13043 -3.09710 1.13222 -3.01113 -0.95547 -3.09405 -0.95421 1.10145 0.00506 -3.14077 -3.13606 0.00130 0.00089 3.13900 -3.13895 -0.00085 -0.00161 -3.13897 3.13625 -0.00112 -0.00600 3.13908 3.13344 -0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000012 0.004893 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.986555e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 4 5 6 10 15 16 17 18 25 5 7 26 8 27 9 28 29 11 13 12 14 10 30 31 32 33 19 34 20 35 21 36 22 37 17 38 39 18 40 41 42 43 44 45 23 46 24 47 23 48 24 49 50 51 52 53 54 1.4994 1.4915 1.4899 1.4849 1.4834 1.4844 1.4819 1.4822 1.4745 1.5607 1.4941 1.1042 1.497 1.1046 1.5398 1.1054 1.1177 1.4182 1.4203 1.4196 1.4168 1.5449 1.1074 1.1082 1.1055 1.1193 1.4118 1.0942 1.4114 1.0974 1.4115 1.0977 1.4126 1.0951 1.5376 1.1052 1.1201 1.5376 1.1195 1.1059 1.1066 1.121 1.1208 1.1066 1.4143 1.0961 1.4152 1.0961 1.4148 1.0961 1.4141 1.0962 1.0959 1.0959 1.1051 1.1205 1.105 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 10 15 17 17 18 1 1 5 5 7 1 1 4 4 8 1 1 1 9 9 28 4 4 11 5 5 12 6 6 6 10 10 30 2 2 2 9 9 32 7 7 19 8 8 20 7 7 21 8 8 22 2 2 2 17 17 38 2 2 2 18 18 40 3 3 3 15 15 42 3 3 3 16 16 44 11 11 23 12 12 24 13 13 23 14 14 24 19 19 21 20 20 22 3 3 3 52 52 53 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 6 6 15 16 16 18 25 25 7 26 7 26 26 8 27 8 27 27 9 28 29 28 29 29 11 13 13 12 14 14 10 30 31 30 31 31 9 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 17 38 39 38 39 39 18 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 52 53 54 53 54 54 116.8278 117.2373 113.2179 112.7984 109.9755 110.4647 112.4679 112.4763 120.4676 115.9098 124.9944 112.0729 114.0496 119.8655 116.2496 124.8884 112.015 114.1452 110.4509 107.7004 111.2974 108.859 109.9119 108.5433 122.1192 119.0748 118.8059 119.358 121.6723 118.9622 112.3206 108.8113 109.6708 110.2339 108.9299 106.7178 112.5172 107.8579 111.4843 107.8223 109.5823 107.3615 120.4844 118.5255 120.9806 120.6122 119.5511 119.8364 120.74 119.4833 119.7767 120.4826 118.2187 121.2891 110.5069 109.3324 111.19 109.0668 108.778 107.9045 110.3992 111.6603 108.5849 108.5568 109.4097 108.1825 110.3914 108.6664 111.5125 109.5068 108.6637 108.0537 110.4483 111.487 108.6686 108.6782 109.4747 108.0354 120.3759 119.7231 119.9011 120.1042 119.8936 120.0022 120.0744 119.8935 120.0317 120.2698 119.7951 119.9349 119.5186 120.3052 120.1757 119.5673 120.1581 120.2742 109.7064 113.3702 109.682 107.9733 108.0015 107.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 4 4 4 5 5 5 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 18 18 18 25 25 25 17 17 17 25 25 25 17 17 17 18 18 18 7 7 26 26 1 1 5 5 26 26 1 1 4 4 27 27 1 1 1 28 28 28 29 29 29 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 6 6 6 30 30 30 31 31 31 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 5 5 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 25 25 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 26 8 27 9 28 29 9 28 29 9 32 33 9 32 33 17 38 39 17 38 39 18 40 41 18 40 41 15 42 43 15 42 43 16 44 45 16 44 45 52 53 54 52 53 54 8 27 8 27 11 13 11 13 11 13 12 14 12 14 12 14 10 30 31 10 30 31 10 30 31 19 34 19 34 21 36 21 36 20 35 20 35 22 37 22 37 2 32 33 2 32 33 2 32 33 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 136.7428 -7.4933 -137.0882 6.92 -87.0054 154.2347 35.3723 -158.7255 82.5146 -36.3478 -77.2809 163.9252 46.2978 157.0197 38.2258 -79.4016 174.7878 54.7328 -64.3081 -58.0156 -178.0707 62.8884 -174.5774 64.5571 -54.6366 57.9923 -62.8732 177.9331 -57.3582 -177.4642 63.5385 176.0647 55.9587 -63.0386 57.4319 -63.5049 177.5345 -175.9956 63.0676 -55.8931 -57.8802 62.9062 -176.3539 176.6305 -62.5831 58.1567 0.4634 -144.6057 145.6172 0.5481 6.3214 -173.7908 -64.2639 115.6239 151.1748 -28.9375 -172.5583 8.4545 -101.7039 79.3089 42.7236 -136.2636 -67.6487 170.0199 53.6287 50.4035 -71.9279 171.6809 169.1647 46.8333 -69.5579 179.8552 -1.2584 -0.0329 178.8536 -179.6627 0.3406 0.2288 -179.7679 -179.3988 0.7949 -0.384 179.8097 179.0823 0.1996 0.0912 -178.7915 -65.0515 53.7632 170.3177 56.4704 175.2851 -68.1604 173.2475 -67.9378 48.6167 -0.2274 179.7454 -179.0863 0.8865 0.3173 -179.7848 -179.8769 0.0209 -0.1651 -179.9559 179.8316 0.0408 0.2688 -179.6007 179.1167 -0.7528 57.811 177.4104 -64.7703 178.0253 -62.3753 55.4441 -64.518 55.0814 172.9007 -57.8433 64.7522 -177.4604 64.8563 -172.5482 -54.7607 -177.2861 -54.6907 63.0968 0.2918 -179.9518 -179.681 0.0755 0.0457 179.8464 -179.852 -0.0513 -0.0964 -179.8532 179.6941 -0.0627 -0.3372 179.8623 179.5321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 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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 1 0.5072 -0.1138 -1.3435 1.4405 -141.2724 -148.5667 -142.2090 4.1256 -1.5199 7.5699 2.7436 -4.5506 1.8070 4.1256 -1.5199 7.5699 -50.4173 0.3556 2.1884 -23.4911 11.6150 -32.8714 -34.6972 -5.8318 14.1790 9.9666 -12422.4727 -3271.4842 -1171.2592 701.8973 -228.3324 438.0162 143.9833 -87.7022 22.9338 -2546.0086 -2349.4780 -733.5886 93.6900 -70.3472 220.1578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:25,23,24,19,21,20,22,9,11,13,12,14,10,6,17,18,15,16,7,8,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:54NNNCCCC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s4;s5;s6;s2s9;s7;s8;s7;s8;s2;s2;s3s15;s3s16;s11;s12;s13;s14;s19s21;s20s22;s3;s4;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3071964 0.1060653 0.0911494 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= 290 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18097 LenP2D= 54804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.60D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 290 290 290 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1018.12560449038 -1018.26289408922 -0.137289598846 -1018.49979250856 -0.236898419342 -1018.49971313990 0.000079368663 -1018.50929158402 -0.009578444117 -1018.50973765908 -0.000446075059 -1018.50977481772 -0.000037158642 -1018.50978070663 -0.000005888915 -1018.50979601253 -0.000015305893 -1018.50980292420 -0.000006911674 -1018.50980171765 0.000001206549 -1018.50980319244 -0.000001474786 -1018.50980320220 -0.000000009762 -1018.50980320259 -0.000000000386 -1018.50980320268 -0.000000000099 -1018.50980320269 -0.000000000006 -1018.50980320 16 1.013666098973e+03 -6.555643171484e+03 2.428787345876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99559256e-01 -4.47700564e-02 -5.28565311e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002327283 0.002071290 -0.006983952 -0.000753825 -0.008699857 0.015314990 0.000411399 0.012404188 -0.012480696 -0.001387467 -0.004861908 -0.000365185 0.002178069 0.004392380 0.000490642 0.007011031 0.005922181 0.004685199 0.007061446 0.001463029 -0.008845137 0.002509989 -0.007162844 -0.004533627 -0.001103989 -0.002420800 -0.000326780 -0.001181014 0.007621683 -0.003837480 0.006749494 0.006686505 0.004285978 -0.001924452 -0.000716681 -0.002674674 -0.000837644 -0.001014943 -0.002236361 0.006551221 -0.001638982 0.001250289 -0.002360178 0.008241273 -0.009254747 -0.000847126 0.007974776 -0.008377015 0.001764571 -0.008269471 0.009608762 0.002095112 -0.009155419 0.009489243 0.001790173 0.002441870 0.008199712 -0.010005072 0.002078657 -0.002581534 -0.008327530 -0.005539784 -0.003263787 0.005172040 0.005174294 0.006727302 -0.006752662 -0.003321708 0.007184908 -0.004722667 0.007377075 0.004683314 -0.001045695 -0.012604634 0.012193751 0.003378601 0.004170303 -0.002165159 0.003897051 -0.006849744 -0.001437211 -0.002276736 -0.007035792 -0.001704062 -0.005540190 -0.000632733 -0.003481406 0.000542252 0.000051052 0.001312263 -0.001620365 0.000997531 -0.001717629 0.003726347 -0.001239462 -0.004073057 0.004028002 -0.002979358 0.002003177 0.001994018 -0.000255664 -0.001403401 -0.002351248 -0.003421549 -0.004008006 0.000036088 -0.001474815 -0.006596801 0.002909477 -0.002059865 -0.000102207 0.001431168 0.001313507 0.001963193 -0.000161268 -0.000027935 0.004063390 0.001632170 -0.003234966 0.000814183 0.001579006 -0.001856722 -0.001336528 -0.001057068 0.001191795 0.001279393 -0.001609837 0.004125349 -0.001186219 -0.000293580 0.000659417 -0.004627063 0.000010175 -0.001383022 -0.001546258 0.000633342 0.001155010 0.004948971 -0.005127447 0.001190313 -0.000745164 -0.004320110 -0.003216746 -0.001279110 0.002502994 0.003090405 0.003674582 -0.003835730 -0.002008004 0.003945676 -0.002719254 0.004225564 0.002901837 0.001434169 -0.001577807 -0.001697795 -0.003210071 0.006726416 -0.007963312 0.000015541 0.001915352 0.001810610 0.015314990 0.004731027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1018.51925402139 -1018.51929987550 -0.000045854109 -1018.51945686265 -0.000156987147 -1018.51946048574 -0.000003623098 -1018.51946250586 -0.000002020118 -1018.51946618508 -0.000003679221 -1018.51946650019 -0.000000315110 -1018.51946650644 -0.000000006248 -1018.51946650665 -0.000000000209 -1018.51946650667 -0.000000000020 -1018.51946651 10 1.013143305053e+03 -6.557109204766e+03 2.429734439913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.002454 -13.982462 -13.980792 -9.935352 -9.935178 -9.916531 -9.911580 -9.910561 -9.910265 -9.909736 -9.909496 -9.909073 -9.908440 -9.905629 -9.900326 -9.900251 -9.899440 -9.899115 -9.898954 -9.898807 -9.898801 -9.898377 -9.894463 -9.893716 -9.890827 -0.888093 -0.850386 -0.813226 -0.768607 -0.768432 -0.714455 -0.682601 -0.682371 -0.678707 -0.667009 -0.665726 -0.652022 -0.616219 -0.578725 -0.575811 -0.569217 -0.554806 -0.539823 -0.536634 -0.525803 -0.504799 -0.499677 -0.481494 -0.465746 -0.451158 -0.442675 -0.430771 -0.419394 -0.412877 -0.406006 -0.404145 -0.400409 -0.398317 -0.394357 -0.385755 -0.380259 -0.377811 -0.371035 -0.366819 -0.363715 -0.362849 -0.346889 -0.344928 -0.338430 -0.331730 -0.327909 -0.315809 -0.314644 -0.310325 -0.302828 -0.300150 -0.299119 -0.295873 -0.294175 -0.290737 -0.286003 -0.280127 -0.278356 -0.266386 -0.221316 -0.219172 -0.214572 -0.208205 -0.188017 -0.158730 -0.157106 -0.041143 -0.034653 -0.026334 -0.024435 0.068691 0.071199 0.078881 0.083017 0.086718 0.094251 0.097353 0.102922 0.107808 0.110030 0.115071 0.118510 0.120752 0.123514 0.129806 0.131939 0.134329 0.138757 0.139770 0.143975 0.145328 0.148128 0.148902 0.152703 0.160042 0.161609 0.165726 0.174426 0.177072 0.178513 0.182014 0.187084 0.189347 0.192311 0.198576 0.200799 0.206332 0.208887 0.211803 0.214566 0.217305 0.218843 0.224456 0.226813 0.232303 0.239047 0.247984 0.249682 0.251056 0.256726 0.263405 0.264099 0.268570 0.275590 0.278142 0.285100 0.289173 0.294080 0.296580 0.311566 0.317609 0.320798 0.326453 0.329620 0.340899 0.342445 0.345986 0.349080 0.353585 0.358896 0.360975 0.361950 0.363469 0.366828 0.368722 0.373906 0.375976 0.381940 0.384786 0.387617 0.391918 0.397916 0.402364 0.406217 0.407291 0.410346 0.414158 0.418490 0.420743 0.424743 0.428844 0.436929 0.447099 0.449210 0.451748 0.456169 0.465084 0.467249 0.478580 0.487189 0.493791 0.498446 0.508195 0.512127 0.528019 0.541062 0.548038 0.564696 0.576225 0.587936 0.593716 0.601376 0.609530 0.623262 0.626710 0.630213 0.637355 0.646367 0.661986 0.670505 0.683526 0.690965 0.698732 0.708797 0.721244 0.747829 0.749040 0.771167 0.792430 0.830281 0.836012 0.839824 0.848104 0.858758 0.867731 0.884253 0.904449 0.919382 0.924700 0.927391 0.935148 0.936076 0.942300 0.947123 0.957606 0.960044 0.973534 0.998392 1.001530 1.005044 1.017370 1.018440 1.033943 1.042910 1.048065 1.068944 1.075113 1.094493 1.098011 1.113661 1.125502 1.132733 1.139483 1.154601 1.156498 1.163448 1.174450 1.190607 1.193593 1.199973 1.223349 1.228091 1.244140 1.262223 1.270364 1.284551 1.312960 1.322025 1.356434 1.382031 1.429116 1.498995 1.505616 1.516175 1.520208 1.526729 1.554305 1.618716 22.297157 22.390804 22.488027 22.517486 22.542668 22.555481 22.558790 22.570980 22.581595 22.584824 22.601176 22.623167 22.642911 22.645938 22.672234 22.680520 22.688877 22.696368 22.699609 22.711263 22.785014 22.792550 31.534184 31.544595 31.556146 22.047409 22.049647 22.049323 15.956256 15.955607 15.958164 15.957887 15.957394 15.957907 15.957563 15.954613 15.954631 15.958312 15.957670 15.955803 15.955899 15.954842 15.955546 15.955151 15.956031 15.956172 15.955921 15.954407 15.954201 15.956959 1.713687 1.659867 1.811362 1.494326 1.497562 1.460833 1.491520 1.568773 1.577123 1.598175 1.614034 1.534349 1.589345 1.519078 1.523179 1.483559 1.463155 1.439338 1.457097 1.471970 1.400003 1.400110 1.275361 0.989720 1.124090 1.105466 1.216594 1.213965 1.258049 1.133497 1.096547 1.082592 1.326049 1.317988 1.371218 1.307196 1.203035 1.226077 1.175721 1.194150 1.207242 1.270098 1.170219 1.104028 1.198027 1.167500 1.181514 1.038911 1.287177 1.307523 1.360523 1.168537 1.348504 1.337011 1.384203 1.308724 1.402793 1.497204 1.511742 1.117087 1.168988 1.181322 1.429715 1.543982 1.691020 1.618982 1.441749 1.341134 1.416150 1.425412 1.658881 1.418320 1.178653 1.258297 1.119125 1.476800 1.204102 1.385371 1.182847 1.364616 1.160996 1.475167 1.309978 1.397297 1.306319 1.448706 1.211561 1.128016 1.162015 1.130686 1.177336 1.215048 1.248499 1.221854 1.355692 1.340348 1.323904 1.400769 1.498811 1.402210 1.270267 1.288532 1.366600 1.298466 1.238451 1.231293 1.204968 1.319800 1.217983 1.179911 1.561086 1.288505 1.203550 1.252786 1.272482 1.442993 1.371556 1.360817 1.355458 1.349615 1.277866 1.384698 1.372370 1.581792 1.362452 1.469637 1.548077 1.503834 1.507410 1.498635 1.472684 1.338823 1.448831 1.524799 1.776408 1.578649 1.578529 1.929765 1.564743 1.987775 2.199386 1.920049 2.037168 1.811011 2.069739 1.831922 1.656645 1.680641 1.616233 2.119936 1.890394 1.907981 1.774937 1.751794 2.017232 1.836257 1.720986 1.646208 2.000924 1.839645 1.862754 1.887987 2.466358 2.125881 2.253997 2.128126 1.995413 2.268608 1.992223 1.752964 2.297946 2.030892 2.065837 1.968120 1.953205 1.948102 1.686447 2.012918 2.017864 2.115173 2.150669 1.911163 2.155749 2.187466 2.553021 2.238521 3.287650 2.259380 1.836912 2.167322 2.121409 2.187227 2.118769 2.299176 2.469004 2.359379 2.554208 2.426696 2.408037 2.331823 2.652334 2.443756 2.638658 2.636269 2.558152 2.811960 2.846682 2.881983 2.885450 2.605322 2.874325 2.949467 2.910856 2.931883 2.893803 2.848389 2.748384 2.846557 2.927969 2.986059 3.038224 2.990258 2.863919 2.660260 2.906629 2.877018 2.685653 2.938376 2.940947 2.641888 2.643463 2.608262 2.711259 2.617087 2.614389 2.653973 2.654375 2.704298 2.665614 2.727477 2.783334 2.696399 2.820686 2.705985 2.784155 2.721545 2.798897 2.750285 2.850266 2.830199 2.860104 3.180790 3.220735 2.906685 3.742767 3.246833 3.749755 3.884760 57.412526 57.404861 57.401340 57.412773 57.409500 57.406026 57.406627 57.406103 57.394092 57.413247 57.406398 57.394488 57.394893 57.389552 57.389417 57.390699 57.388752 57.392760 57.397106 57.386003 57.381512 57.381253 80.073339 80.072171 80.073259 1.013143305053D+03 PT9750.400S 2018-04-20T16:06:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.15976 0.83033 0.86114 0.87668 0.85824 0.94030 1.12215 0.01322 0.17819 0.33830 1.15953 0.83074 0.83945 0.78123 0.89316 1.03056 1.04732 0.07544 0.20584 0.23333 1.15955 0.83074 0.84395 0.76375 0.89026 1.02738 1.04765 0.06253 0.21581 0.23486 1.17428 0.81401 0.74159 0.60278 0.83455 0.87625 0.91746 0.06648 0.10499 0.13023 1.17428 0.81402 0.74355 0.56203 0.85316 0.85840 0.91745 0.12528 0.02242 0.18522 1.17436 0.81417 0.73776 0.62667 0.82404 0.91109 0.88926 0.07731 0.15384 0.18394 1.17436 0.81389 0.75968 0.40029 0.87392 0.81914 0.91588 -0.08712 0.09637 -0.21656 1.17435 0.81388 0.75821 0.40119 0.91263 0.84897 0.84695 -0.20394 0.01466 -0.00322 1.17429 0.81414 0.72664 0.62969 0.90967 0.87530 0.87832 0.18003 0.13272 0.10359 1.17435 0.81417 0.73291 0.62782 0.81606 0.91020 0.89687 0.07501 0.17972 0.11611 1.17436 0.81394 0.75357 0.55328 0.89533 0.81918 0.91402 0.18816 0.21011 0.05133 1.17435 0.81400 0.75217 0.53722 0.91192 0.86669 0.85319 0.09492 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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 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.15972 0.83036 0.85622 0.88385 0.86162 0.93739 1.12664 0.03040 0.16241 0.34492 1.15941 0.83089 0.83031 0.75594 0.91347 1.06234 1.03296 0.07547 0.23126 0.20243 1.15941 0.83090 0.83469 0.73029 0.91521 1.05714 1.03595 0.06365 0.23454 0.20180 1.17431 0.81401 0.74063 0.61223 0.82493 0.86867 0.92066 0.06783 0.11063 0.13121 1.17430 0.81402 0.74118 0.59642 0.84991 0.84605 0.91918 0.11841 0.00679 0.18440 1.17437 0.81417 0.73847 0.62679 0.84816 0.90980 0.86397 0.08448 0.15521 0.15370 1.17439 0.81391 0.75804 0.42804 0.88087 0.80038 0.91141 -0.12662 0.13099 -0.22483 1.17439 0.81391 0.75734 0.42619 0.85197 0.85405 0.88597 -0.05295 -0.01973 -0.13874 1.17430 0.81414 0.72595 0.63401 0.90476 0.87809 0.87747 0.18600 0.13773 0.10659 1.17434 0.81419 0.73280 0.62254 0.83891 0.88913 0.89892 0.08556 0.14775 0.11893 1.17438 0.81397 0.75357 0.55767 0.90909 0.79468 0.90916 0.18807 0.20888 0.04908 1.17438 0.81404 0.75054 0.55889 0.84664 0.86900 0.89747 0.14955 0.12053 0.22264 1.17438 0.81404 0.75058 0.55572 0.88074 0.79933 0.93320 0.09011 0.22155 0.19336 1.17439 0.81399 0.75283 0.55886 0.86240 0.87339 0.87527 0.23275 0.12087 0.13005 1.17432 0.81416 0.73187 0.62529 0.82837 0.87984 0.92598 0.04728 0.14235 0.17445 1.17434 0.81416 0.73299 0.62078 0.91513 0.88931 0.82568 0.13993 0.12210 0.11978 1.17434 0.81417 0.73207 0.62793 0.91319 0.88942 0.82654 0.14805 0.13328 0.12334 1.17434 0.81417 0.73205 0.62802 0.82798 0.87999 0.92138 0.06263 0.14723 0.19073 1.17441 0.81412 0.75463 0.52363 0.88007 0.78767 0.93749 0.01864 0.19119 0.15940 1.17442 0.81415 0.75473 0.52391 0.85557 0.86818 0.88012 0.19228 0.11850 0.05063 1.17441 0.81415 0.75434 0.52551 0.89606 0.79501 0.91344 0.16753 0.22821 -0.03239 1.17441 0.81412 0.75451 0.52334 0.84573 0.86477 0.89395 0.10586 0.07341 0.18563 1.17442 0.81417 0.75482 0.53261 0.88786 0.79324 0.92175 0.10241 0.20337 0.06015 1.17442 0.81417 0.75503 0.53180 0.84533 0.87786 0.87917 0.11337 0.17690 0.07349 1.17430 0.81432 0.73538 0.68086 0.84882 0.88555 0.94024 0.13374 0.17681 0.22388 0.51438 0.25872 0.51355 0.25944 0.50980 0.23633 0.51414 0.31568 0.51436 0.28740 0.51163 0.27686 0.51368 0.26744 0.51293 0.29954 0.51335 0.24540 0.51638 0.25419 0.51663 0.25604 0.51320 0.22826 0.51742 0.28595 0.50931 0.30392 0.50990 0.30411 0.51563 0.27861 0.51542 0.28038 0.50918 0.30819 0.50913 0.30530 0.51540 0.28106 0.51662 0.25981 0.51653 0.26165 0.51659 0.26125 0.51664 0.26078 0.51623 0.25821 0.51624 0.25845 0.51322 0.26552 0.50866 0.30483 0.51319 0.26475 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.193542 -0.094489 -0.063580 -0.265086 -0.250659 -0.369115 0.453415 0.447597 -0.439031 -0.323078 -0.358562 -0.403675 -0.413024 -0.394794 -0.343914 -0.354195 -0.382321 -0.378517 -0.241250 -0.232493 -0.236286 -0.235753 -0.244804 -0.241541 -0.613899 0.226896 0.227010 0.253877 0.170180 0.198242 0.211518 0.218878 0.187537 0.241246 0.229429 0.227330 0.258543 0.196625 0.186762 0.185990 0.205753 0.204197 0.182637 0.185576 0.203541 0.223564 0.221817 0.222167 0.222581 0.225563 0.225312 0.221256 0.186509 0.222060 0.00000 1.52381990e-01 -1.09154102e-01 -5.36360389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3873 -0.2774 -1.3633 1.4441 -144.4510 -148.6956 -139.2585 2.5237 0.0842 5.9768 -0.3160 -4.5605 4.8765 2.5237 0.0842 5.9768 -55.2484 16.0788 0.4344 -37.7591 8.1729 -36.5342 -41.7510 -1.3655 6.3958 18.4202 -11458.0557 -3531.8773 -1318.4751 530.6598 -138.0278 103.9577 142.5041 -9.3863 51.3113 -2374.4530 -2139.0555 -790.1908 45.3774 -2.9569 118.0995 0 -1018.5194665 9.618E-9 2.8E-5 -0.2349197,-3.390647,3.6255666,1.8763452,0.0626008,4.443586 C01 [X(C22H29N3)] 0.152382 -0.1091541 -0.5363604 @ 0.000087690 0.000024301 0.000198852 0.000024165 -0.000026292 0.000017279 -0.000022913 0.000003039 -0.000023962 -0.000060649 -0.000069421 -0.000089015 -0.000029199 0.000030739 -0.000101600 0.000009228 -0.000106259 -0.000080423 0.000024420 0.000026657 0.000033822 -0.000023134 -0.000014076 -0.000011899 0.000013378 0.000047202 -0.000001174 0.000010482 0.000033379 -0.000032914 -0.000004440 -0.000004893 0.000001670 0.000007424 -0.000005311 -0.000007121 0.000019450 -0.000009980 -0.000014600 -0.000003067 0.000013259 0.000040666 -0.000026136 -0.000004696 0.000029278 0.000005959 -0.000015910 -0.000000312 0.000012806 0.000054034 0.000049724 0.000026866 0.000009706 -0.000029438 0.000012735 0.000005973 -0.000003092 0.000001736 0.000012924 0.000013525 -0.000010065 0.000005662 0.000013470 0.000011096 -0.000007339 -0.000019176 -0.000009999 -0.000008736 -0.000004849 -0.000005670 -0.000002963 -0.000007395 -0.000042950 -0.000002374 -0.000019970 -0.000019390 0.000005779 0.000015071 -0.000002389 0.000027111 0.000014923 -0.000018840 0.000020030 0.000008578 0.000013243 -0.000000674 0.000008371 -0.000002388 -0.000017631 -0.000007809 -0.000003583 -0.000002280 0.000005631 -0.000007341 -0.000003963 0.000013453 -0.000011229 -0.000007230 0.000002848 -0.000006237 -0.000008078 0.000007567 -0.000001411 0.000001084 0.000004459 -0.000005215 -0.000000685 0.000007550 0.000002197 0.000006564 -0.000016646 0.000000672 -0.000003412 -0.000010479 0.000002424 0.000004377 -0.000012874 -0.000008610 0.000009255 0.000000501 -0.000004479 0.000006135 0.000001051 0.000009831 -0.000005648 -0.000011593 0.000005763 -0.000013286 -0.000009497 -0.000004996 -0.000005100 0.000014563 0.000003819 0.000008241 0.000002958 -0.000001704 0.000001993 -0.000000972 0.000002317 0.000001006 0.000000462 0.000004178 -0.000001242 0.000001748 -0.000006164 -0.000001304 -0.000002323 0.000005671 0.000001379 0.000001887 -0.000005397 -0.000002840 -0.000005875 0.000012029 -0.000000010 0.000003290 0.000009872 -0.000010044 0.000009542 0.000008147 0.000001849 0.000002270 306.2554999999998 AuxInfo=1/0/N:25,23,24,19,21,20,22,9,11,13,12,14,10,6,17,18,15,16,7,8,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:54NNNCCCC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s4;s5;s6;s2s9;s7;s8;s7;s8;s2;s2;s3s15;s3s16;s11;s12;s13;s14;s19s21;s20s22;s3;s4;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000298972 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 306.2554999999998 0 1 AuxInfo=1/0/N:25,23,24,19,21,20,22,9,11,13,12,14,10,6,17,18,15,16,7,8,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:54NNNCCCC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s4;s5;s6;s2s9;s7;s8;s7;s8;s2;s2;s3s15;s3s16;s11;s12;s13;s14;s19s21;s20s22;s3;s4;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9440.inp" -scrdir="/scratch/" chk=000298972-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 000298972 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000060 0.074140 0.023528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2095.7119437624 308 716 308 91 91 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 54 54 54 1.00e+00 60 F C22H29N3 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 0 306.2554999999998 AuxInfo=1/0/N:25,23,24,19,21,20,22,9,11,13,12,14,10,6,17,18,15,16,7,8,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:54NNNCCCC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s4;s5;s6;s2s9;s7;s8;s7;s8;s2;s2;s3s15;s3s16;s11;s12;s13;s14;s19s21;s20s22;s3;s4;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3071964 0.1060653 0.0911494 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= 21736 NPrTT= 109423 LenC2= 18097 LenP2D= 54804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.60D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 290 290 290 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1018.14915540808 -1018.27693998697 -0.127784578888 -1018.50619839837 -0.229258411402 -1018.50796529889 -0.001766900517 -1018.51843876117 -0.010473462283 -1018.51915111933 -0.000712358161 -1018.51919065951 -0.000039540182 -1018.51919663789 -0.000005978373 -1018.51944416060 -0.000247522716 -1018.51945377361 -0.000009613009 -1018.51945151303 0.000002260584 -1018.51945417659 -0.000002663568 -1018.51945423521 -0.000000058611 -1018.51945423558 -0.000000000376 -1018.51945423566 -0.000000000084 -1018.51945423575 -0.000000000081 -1018.51945424 16 1.013143368682e+03 -6.557109122190e+03 2.429734355510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652332 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= 700000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.89D+02 7.96D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.10D+02 1.81D+00. 162 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.79D-01 5.16D-02. 162 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 6.35D-05 5.76D-04. 87 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.67D-08 9.29D-06. 3 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.60D-12 8.05D-08. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 7.80D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 741 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.602 9.493 242.634 -2.442 11.759 232.392 434.263 11.971 398.895 16.613 32.966 468.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11739.200S 2018-04-20T16:56:57.000+02:00 -14.00245 -13.98245 -13.98080 -9.93535 -9.93518 -9.91654 -9.91158 -9.91056 -9.91026 -9.90974 -9.90949 -9.90908 -9.90845 -9.90563 -9.90032 -9.90026 -9.89943 -9.89912 -9.89896 -9.89881 -9.89880 -9.89837 -9.89446 -9.89371 -9.89083 -0.88809 -0.85038 -0.81323 -0.76860 -0.76843 -0.71446 -0.68260 -0.68237 -0.67871 -0.66701 -0.66573 -0.65202 -0.61622 -0.57873 -0.57581 -0.56922 -0.55481 -0.53982 -0.53663 -0.52580 -0.50480 -0.49968 -0.48150 -0.46574 -0.45116 -0.44267 -0.43077 -0.41939 -0.41288 -0.40601 -0.40415 -0.40041 -0.39832 -0.39436 -0.38576 -0.38026 -0.37781 -0.37104 -0.36682 -0.36372 -0.36285 -0.34689 -0.34493 -0.33843 -0.33173 -0.32791 -0.31581 -0.31464 -0.31032 -0.30283 -0.30015 -0.29912 -0.29587 -0.29418 -0.29074 -0.28600 -0.28013 -0.27836 -0.26639 -0.22131 -0.21917 -0.21457 -0.20820 -0.18801 -0.15874 -0.15711 -0.04114 -0.03465 -0.02634 -0.02443 0.06869 0.07120 0.07888 0.08301 0.08671 0.09426 0.09735 0.10292 0.10780 0.11003 0.11507 0.11851 0.12075 0.12352 0.12981 0.13194 0.13433 0.13876 0.13976 0.14397 0.14532 0.14813 0.14890 0.15270 0.16004 0.16160 0.16573 0.17442 0.17707 0.17851 0.18202 0.18708 0.18934 0.19231 0.19857 0.20080 0.20634 0.20888 0.21180 0.21455 0.21730 0.21884 0.22445 0.22680 0.23230 0.23904 0.24798 0.24968 0.25105 0.25671 0.26339 0.26408 0.26856 0.27558 0.27813 0.28510 0.28917 0.29408 0.29658 0.31158 0.31758 0.32080 0.32647 0.32961 0.34090 0.34245 0.34597 0.34907 0.35360 0.35890 0.36097 0.36196 0.36346 0.36682 0.36872 0.37391 0.37597 0.38194 0.38478 0.38761 0.39192 0.39793 0.40235 0.40622 0.40729 0.41035 0.41417 0.41850 0.42073 0.42474 0.42888 0.43693 0.44710 0.44920 0.45176 0.45615 0.46508 0.46724 0.47858 0.48721 0.49380 0.49845 0.50820 0.51213 0.52801 0.54106 0.54804 0.56469 0.57622 0.58794 0.59372 0.60137 0.60953 0.62325 0.62671 0.63021 0.63736 0.64639 0.66203 0.67051 0.68351 0.69099 0.69869 0.70880 0.72125 0.74782 0.74903 0.77116 0.79245 0.83026 0.83602 0.83984 0.84809 0.85876 0.86772 0.88426 0.90445 0.91938 0.92469 0.92740 0.93515 0.93608 0.94229 0.94713 0.95760 0.96004 0.97353 0.99840 1.00152 1.00505 1.01738 1.01843 1.03394 1.04291 1.04808 1.06896 1.07511 1.09449 1.09803 1.11366 1.12549 1.13272 1.13949 1.15460 1.15649 1.16344 1.17444 1.19060 1.19359 1.19997 1.22334 1.22808 1.24413 1.26222 1.27034 1.28455 1.31296 1.32203 1.35644 1.38202 1.42911 1.49900 1.50561 1.51617 1.52020 1.52673 1.55430 1.61870 22.29716 22.39080 22.48802 22.51749 22.54267 22.55548 22.55879 22.57098 22.58159 22.58482 22.60117 22.62316 22.64291 22.64594 22.67223 22.68052 22.68888 22.69636 22.69961 22.71126 22.78501 22.79255 31.53419 31.54460 31.55614 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.193473 -0.094539 -0.063481 -0.265089 -0.250665 -0.369196 0.453404 0.447661 -0.439289 -0.322871 -0.358513 -0.403664 -0.413017 -0.395021 -0.343857 -0.354181 -0.382420 -0.378525 -0.241292 -0.232514 -0.236305 -0.235667 -0.244842 -0.241536 -0.613893 0.226922 0.227025 0.253898 0.170217 0.198294 0.211587 0.218866 0.187512 0.241274 0.229429 0.227337 0.258590 0.196618 0.186728 0.185981 0.205746 0.204211 0.182639 0.185557 0.203540 0.223570 0.221832 0.222169 0.222545 0.225571 0.225318 0.221256 0.186503 0.222049 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 N N N C C C C C C C C C C C C C C C C C C C C C C -0.193473 -0.094539 -0.063481 -0.038167 -0.023641 0.054919 0.453404 0.447661 -0.029408 0.083507 -0.117238 -0.174236 -0.185679 -0.136431 0.039489 0.037546 0.004430 0.010572 -0.017722 -0.010682 -0.014136 -0.013121 -0.019271 -0.016217 0.015914 0.00000 1.58188843e-01 -7.80189000e-02 -5.40028517e-01 2.78602171e+02 9.49253895e+00 2.42633507e+02 -2.44189375e+00 1.17591763e+01 2.32391907e+02 -10.0906 -5.7149 0.0005 0.0007 0.0009 5.9774 10.8018 16.5069 27.3747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0954 15.9874 27.3587 33.9039 36.9276 47.7986 60.0581 70.9780 100.6873 128.5616 149.8642 162.1611 196.8432 217.3898 222.4810 224.3773 254.9514 287.4801 319.5135 326.4845 343.2204 361.9756 370.6929 376.9102 395.0023 406.1701 409.4059 409.8892 471.6186 487.9334 491.3020 529.1797 541.1231 576.3935 595.1920 615.2092 616.6666 642.7463 697.0928 704.4966 712.2695 733.2058 754.9054 760.1066 765.0855 784.1585 835.8945 846.7046 852.0954 855.0042 861.0619 883.2662 901.0778 919.1582 926.1883 933.7088 947.9649 976.6579 983.7186 988.9475 989.6451 991.3638 994.2043 1000.5399 1012.0788 1013.8194 1025.5549 1026.6686 1043.2525 1049.4069 1060.9806 1066.7204 1074.7238 1080.4374 1081.3756 1094.7283 1104.2502 1125.1995 1139.2708 1146.0060 1148.9548 1168.6209 1169.2772 1170.3179 1179.4948 1183.0771 1191.9654 1196.1495 1220.1564 1222.5728 1257.7999 1263.3743 1279.1450 1280.7176 1295.6881 1304.9413 1306.9242 1318.5161 1330.8842 1340.9257 1349.7674 1355.5695 1365.9019 1369.1531 1372.2314 1380.1368 1386.3117 1390.3748 1401.5808 1428.9414 1438.8400 1443.5345 1451.9915 1453.2732 1456.7076 1459.4906 1465.3790 1467.4789 1473.1136 1477.9066 1481.2594 1484.9945 1486.4143 1589.4504 1590.4076 1615.5583 1616.2663 2842.5463 2845.0902 2855.9305 2860.7657 2863.8576 2876.4990 2882.0099 2989.8679 3011.6417 3015.4074 3022.2755 3026.0431 3026.8861 3029.4534 3030.9816 3039.4691 3043.0620 3051.9342 3073.7001 3111.4074 3113.7863 3123.2359 3124.5725 3136.8657 3138.1155 3150.2923 3155.6617 3162.3661 3168.5526 4.5702 4.6326 3.8063 3.6660 3.7598 4.0998 3.8714 4.0391 3.7892 4.5223 3.9444 3.5742 2.9736 4.2821 1.5505 1.8754 1.8409 2.1676 2.4289 2.8020 2.9464 2.5266 3.5983 4.0788 2.6742 2.8475 2.8866 2.1210 2.7203 3.2180 2.8050 3.4015 3.2162 3.7220 2.2471 6.3565 6.3938 4.3875 4.8953 1.7381 1.6642 2.6808 3.0234 2.2842 2.0502 2.7233 1.9242 1.5518 1.2598 2.6394 1.3179 2.6020 4.1785 2.1775 1.4727 1.5643 2.3195 1.3806 1.4332 5.4149 3.2875 2.9339 1.3390 1.3687 2.3905 1.6429 2.0832 1.9391 2.0080 1.6100 1.7919 1.3861 1.7726 1.5427 1.5264 1.8449 2.3899 1.7973 2.2851 2.6425 2.7985 2.5301 1.0743 1.0871 1.1064 1.1192 1.2962 1.2333 2.0116 1.2800 1.9291 1.4522 1.4699 1.3973 1.2971 1.2930 1.4499 1.4083 1.3111 1.3198 1.3826 1.4834 1.8860 1.4367 1.4156 5.5094 1.6365 2.9710 2.2182 1.1680 2.1496 2.0638 1.0812 1.0788 1.0916 1.0683 1.0823 1.1239 1.1021 1.1107 1.0536 2.4580 2.5307 6.1166 6.1055 6.1817 6.1146 1.0699 1.0639 1.0685 1.0700 1.0668 1.0677 1.0699 1.0611 1.0831 1.0725 1.0886 1.0912 1.0879 1.0928 1.0888 1.0878 1.0893 1.0957 1.1009 1.0870 1.0865 1.0867 1.0867 1.0924 1.0929 1.0951 1.0968 1.1009 1.0975 0.0003 0.0007 0.0017 0.0025 0.0030 0.0055 0.0082 0.0120 0.0226 0.0440 0.0522 0.0554 0.0679 0.1192 0.0452 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