Gaussian 09 GINC-KIMIK2072 CBGUSER 000183742 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2454999999998 0 1 AuxInfo=1/0/N:21,8,9,14,11,4,5,23,24,12,13,18,19,16,17,3,22,7,2,6,20,10,15,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:56OCCCCC3CCCC3CC3C3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;;s4;s5;s7;s7;s6;s6;s7;s1;s12s15;s13s15;s10;s10;;s11;s1s20;s18s20;s19s20;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s18;s19;s16;s17;s21;s21;s21;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17514.inp" -scrdir="/scratch/" chk=000183742.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 000183742 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 12 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 1 15.9949146 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 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 1.0078250 0 0 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 15 22 3 4 5 25 6 26 27 8 28 29 9 30 31 12 13 10 11 14 32 33 34 35 36 37 38 18 19 21 39 40 16 41 17 42 43 44 45 16 17 48 49 23 46 24 47 22 23 24 50 51 52 53 54 55 56 1.3787 1.4614 1.5477 1.5434 1.5429 1.1199 1.503 1.109 1.1085 1.5267 1.1078 1.1072 1.5265 1.1095 1.108 1.4 1.409 1.516 1.5447 1.5343 1.121 1.0956 1.0966 1.0957 1.0955 1.0963 1.096 1.4042 1.4031 1.5258 1.107 1.1075 1.3999 1.0897 1.3892 1.0901 1.0953 1.0952 1.0965 1.3986 1.4109 1.0835 1.0871 1.3955 1.0886 1.3963 1.0887 1.5031 1.4027 1.401 1.0981 1.0955 1.0954 1.1048 1.1064 1.0881 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 15 3 3 3 4 4 5 2 2 2 6 6 26 2 2 2 8 8 28 2 2 2 9 9 30 3 3 12 10 10 10 11 11 14 4 4 4 33 33 34 5 5 5 36 36 37 7 7 18 7 7 7 21 21 39 6 6 16 6 6 17 7 7 7 43 43 44 1 1 16 12 12 15 13 13 15 10 10 23 10 10 24 22 22 23 11 11 11 50 50 51 1 1 1 20 20 53 18 18 20 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 22 4 5 25 5 25 25 6 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 12 13 13 11 14 32 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 19 19 21 39 40 39 40 40 16 41 41 17 42 42 43 44 45 44 45 45 16 17 17 15 48 48 15 49 49 23 46 46 24 47 47 23 24 24 50 51 52 51 52 52 20 53 54 53 54 54 20 55 55 20 56 56 117.665 109.6285 111.6183 107.7445 112.6097 107.9318 107.0923 111.9675 109.7134 109.583 109.6169 110.7037 105.0244 112.5907 109.4614 109.875 109.1826 109.7791 105.7177 114.689 108.5934 108.8124 109.374 109.3193 105.6652 120.3133 120.3751 119.3115 111.1951 110.3618 108.8788 110.8174 107.7272 107.7401 111.1175 111.5161 111.6976 107.3955 107.4901 107.3999 111.0241 111.5121 111.6048 107.5069 107.5409 107.4412 121.1208 119.7561 119.1231 112.0982 110.0437 109.1858 109.819 109.7284 105.7671 121.0959 119.8493 119.0548 120.7926 119.6499 119.5571 112.0397 111.288 111.0209 107.5163 107.2064 107.5435 125.8007 112.5225 121.6767 118.4074 119.702 121.8906 118.7156 121.841 119.4433 120.5636 119.8136 119.6223 120.4884 120.0897 119.4219 119.5502 120.7171 119.7246 111.3704 111.8316 111.2397 107.2398 107.4017 107.5259 105.092 108.229 108.4724 112.7685 111.4302 110.5701 119.9995 119.6492 120.3513 120.0988 120.4838 119.4132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 15 4 4 4 5 5 5 25 25 25 3 3 3 5 5 5 25 25 25 3 3 3 4 4 4 25 25 25 2 2 26 26 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 13 13 3 3 12 12 11 11 14 14 32 32 10 10 10 14 14 14 32 32 32 10 10 10 11 11 11 32 32 32 7 7 19 19 7 7 18 18 7 7 7 39 39 39 40 40 40 6 6 41 41 6 6 42 42 1 1 17 17 1 1 16 16 10 10 46 46 10 10 47 47 23 23 23 24 24 24 22 22 24 24 22 22 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 15 15 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 22 22 22 22 22 22 23 23 23 23 24 24 24 24 16 17 20 53 54 6 26 27 6 26 27 6 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 12 13 12 13 12 13 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 41 16 41 17 42 17 42 18 19 18 19 18 19 21 39 40 21 39 40 21 39 40 43 44 45 43 44 45 43 44 45 23 46 23 46 24 47 24 47 50 51 52 50 51 52 50 51 52 15 48 15 48 15 49 15 49 12 48 12 48 13 49 13 49 20 55 20 55 20 56 20 56 1 53 54 1 53 54 18 55 18 55 19 56 19 56 -0.9536 179.181 178.8953 -60.3858 59.6163 -165.4498 -43.5062 71.3124 69.0722 -168.9842 -54.1656 -48.2347 73.709 -171.4724 168.8609 47.2281 -68.4459 -66.2324 172.1348 56.4609 51.7632 -69.8696 174.4564 65.0407 -57.6338 -172.1887 -58.7706 178.5549 63.9999 -177.2594 60.0661 -54.4889 80.6712 -99.1901 -41.3276 138.8111 -156.7259 23.4128 -177.898 62.3164 -57.8701 -56.107 -175.8926 63.9209 59.355 -60.4306 179.3829 -177.2519 62.8871 -57.2857 -54.9995 -174.8605 64.9667 60.2512 -59.6098 -179.7826 179.9442 -0.095 -0.1931 179.7678 -179.9364 0.2707 0.2009 -179.5919 -62.7087 117.2044 60.6925 -119.3944 178.7528 -1.3341 -64.9945 57.5296 173.2007 171.8651 -65.6108 50.0602 54.2345 176.7586 -67.5704 -66.1537 173.4338 53.6784 57.4667 -62.9458 177.2987 175.0894 54.6769 -65.0786 179.8781 0.1403 -0.0356 -179.7734 179.7704 -0.28 -0.3148 179.6348 58.8198 -61.1537 178.5978 -63.8317 176.1947 55.9463 -179.6863 60.3402 -59.9083 0.0432 -179.9369 -179.918 0.1019 -0.059 -179.9076 179.734 -0.1146 -179.7506 0.229 0.1033 -179.9171 179.7763 -0.3714 -0.0954 179.7569 0.409 -179.5364 -179.8527 0.2019 0.2907 179.5419 -179.6593 -0.4081 150.4137 32.7323 -92.3033 -30.627 -148.3084 86.656 178.537 -1.5179 -0.4327 179.5123 -178.8727 1.8681 0.0848 -179.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 336 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= 21736 NPrTT= 108480 LenC2= 15696 LenP2D= 47848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00226 0.00249 0.00270 0.00317 0.00337 0.00421 0.00431 0.00516 0.00616 0.00715 0.00921 0.01383 0.01491 0.01548 0.01875 0.01984 0.02005 0.02024 0.02070 0.02078 0.02084 0.02089 0.02095 0.02098 0.02101 0.02111 0.02112 0.02124 0.02134 0.02152 0.03222 0.03387 0.03415 0.03648 0.03768 0.03977 0.04669 0.04732 0.04771 0.04844 0.04870 0.05135 0.05384 0.05438 0.05467 0.05494 0.05521 0.05525 0.05554 0.05563 0.05581 0.05618 0.06407 0.07339 0.08516 0.08642 0.08833 0.09556 0.11383 0.12286 0.12486 0.12571 0.13032 0.13885 0.14818 0.15501 0.15964 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16015 0.16020 0.16034 0.16059 0.16172 0.16269 0.17619 0.18122 0.18396 0.21699 0.21971 0.21998 0.22044 0.22200 0.22481 0.22938 0.22999 0.23567 0.24007 0.24445 0.24854 0.24957 0.25070 0.25660 0.27666 0.27974 0.28631 0.28883 0.29291 0.29731 0.29820 0.30105 0.30877 0.31154 0.31502 0.31601 0.32213 0.32628 0.32728 0.32798 0.32830 0.32862 0.32908 0.32923 0.32955 0.33019 0.33121 0.33771 0.33912 0.34067 0.34132 0.34172 0.34183 0.34186 0.34192 0.34197 0.34220 0.34242 0.34274 0.34643 0.34765 0.34830 0.34910 0.34973 0.35003 0.35124 0.35641 0.36170 0.37363 0.41017 0.41598 0.41680 0.41733 0.44258 0.45001 0.45195 0.45434 0.45644 0.45854 0.46511 0.47922 0.50821 RFO step: Lambda=-1.91621532D-08. 1 2 0.00144790 0.00000099 0.00000053 0.00000002 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 A103 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 2.65890 2.78132 2.95561 2.93528 2.93976 2.10277 2.87587 2.09595 2.09272 2.91811 2.09712 2.09594 2.92228 2.09266 2.09343 2.67691 2.68559 2.89339 2.94332 2.93363 2.09773 2.08967 2.08838 2.09165 2.08922 2.08928 2.08958 2.68277 2.67893 2.91636 2.09569 2.09540 2.67082 2.07399 2.66082 2.07303 2.09044 2.09027 2.08784 2.67825 2.67586 2.06747 2.06831 2.66579 2.07281 2.66926 2.07352 2.86425 2.67732 2.67325 2.08783 2.09142 2.08919 2.09698 2.10179 2.07448 2.06793 2.04765 1.91461 1.96451 1.86481 1.98085 1.87157 1.86058 1.99342 1.87654 1.90457 1.91084 1.91799 1.85505 1.99810 1.88724 1.91212 1.90030 1.91198 1.84795 2.01465 1.89061 1.89773 1.90399 1.89901 1.85098 2.10872 2.12355 2.05082 1.96180 1.93938 1.87635 1.93116 1.87037 1.88076 1.93719 1.95147 1.93727 1.87609 1.88016 1.87856 1.92766 1.95128 1.95241 1.87658 1.87334 1.87898 2.11555 2.11233 2.05530 1.98608 1.90413 1.88794 1.91383 1.91264 1.85446 2.12792 2.08188 2.07336 2.12219 2.08233 2.07865 1.93771 1.93192 1.94098 1.88132 1.87932 1.89040 2.17699 2.01544 2.09075 2.08305 2.08298 2.11715 2.09162 2.12037 2.07120 2.11248 2.09062 2.08004 2.12018 2.07878 2.08423 2.09158 2.11932 2.07160 1.94029 1.93714 1.93974 1.87907 1.88441 1.88063 1.89787 1.92064 1.89694 1.93061 1.93128 1.88630 2.10706 2.08621 2.08991 2.09965 2.10515 2.07820 0.03901 -3.10183 3.06862 -1.09742 0.96503 -2.95161 -0.82758 1.17744 1.10818 -3.05097 -1.04596 -0.92834 1.19569 -3.08248 3.06651 0.94508 -1.06121 -1.00246 -3.12388 1.15301 1.04752 -1.07391 -3.08020 1.18603 -0.95399 -2.95812 -1.00176 3.14141 1.13728 -3.05812 1.08505 -0.91908 1.30420 -1.82242 -0.80084 2.35573 -2.83211 0.32446 -3.04374 1.14467 -0.95330 -0.92950 -3.02427 1.16094 1.08390 -1.01087 -3.10885 -3.12154 1.07284 -1.03608 -0.98866 -3.07746 1.09681 1.02329 -1.06551 3.10876 -3.12639 0.02293 0.00083 -3.13303 3.12745 -0.01786 0.00036 3.13823 -1.05434 2.09006 1.12062 -2.01816 -3.10848 0.03593 -1.08220 1.06103 3.07121 3.02151 -1.11845 0.89172 0.97548 3.11871 -1.15430 -1.10889 3.08559 0.98330 1.08327 -1.00544 -3.10773 3.12289 1.03418 -1.06811 -3.13713 0.01498 0.00174 -3.12933 3.12855 -0.01371 -0.01033 3.13060 1.05532 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0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00007 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00010 -0.00007 0.00013 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00039 -0.00030 0.00020 0.00030 0.00022 0.00008 -0.00001 0.00005 -0.00006 -0.00015 -0.00009 -0.00003 -0.00013 -0.00007 0.00017 0.00027 0.00031 0.00024 0.00034 0.00037 0.00032 0.00042 0.00046 -0.00002 0.00005 0.00004 -0.00004 0.00002 0.00001 -0.00010 -0.00003 -0.00004 0.00097 0.00105 0.00103 0.00111 0.00102 0.00110 -0.00089 -0.00086 -0.00090 -0.00097 -0.00094 -0.00099 -0.00105 -0.00101 -0.00106 0.00063 0.00061 0.00065 0.00053 0.00052 0.00056 0.00056 0.00054 0.00058 0.00003 0.00003 -0.00004 -0.00004 -0.00007 -0.00008 0.00000 -0.00001 0.00176 0.00210 0.00168 0.00202 0.00158 0.00192 0.00048 0.00051 0.00048 0.00065 0.00068 0.00065 0.00063 0.00066 0.00063 0.00031 0.00034 0.00026 0.00042 0.00045 0.00037 0.00045 0.00047 0.00039 0.00037 0.00042 0.00005 0.00009 -0.00042 -0.00041 -0.00009 -0.00008 -0.00023 -0.00023 -0.00025 -0.00031 -0.00031 -0.00034 -0.00026 -0.00026 -0.00029 0.00004 -0.00002 0.00004 -0.00003 0.00004 0.00001 0.00005 0.00002 0.00011 0.00017 0.00001 0.00007 -0.00013 -0.00011 -0.00004 -0.00002 0.00002 0.00005 -0.00003 0.00001 0.00008 0.00000 0.00007 -0.00001 -0.00053 -0.00049 -0.00060 -0.00062 -0.00058 -0.00070 -0.00013 -0.00016 -0.00004 -0.00007 0.00008 0.00016 -0.00001 0.00007 2.65890 2.78144 2.95557 2.93528 2.93980 2.10278 2.87586 2.09595 2.09271 2.91811 2.09713 2.09593 2.92226 2.09264 2.09342 2.67689 2.68561 2.89338 2.94325 2.93371 2.09774 2.08966 2.08836 2.09164 2.08922 2.08926 2.08958 2.68276 2.67893 2.91637 2.09570 2.09539 2.67082 2.07399 2.66077 2.07303 2.09044 2.09026 2.08781 2.67824 2.67587 2.06747 2.06832 2.66579 2.07281 2.66924 2.07352 2.86421 2.67732 2.67326 2.08782 2.09141 2.08918 2.09696 2.10178 2.07448 2.06793 2.04756 1.91454 1.96451 1.86473 1.98100 1.87153 1.86060 1.99343 1.87653 1.90460 1.91077 1.91800 1.85508 1.99819 1.88718 1.91218 1.90021 1.91199 1.84793 2.01459 1.89056 1.89780 1.90400 1.89905 1.85098 2.10870 2.12358 2.05081 1.96206 1.93915 1.87633 1.93108 1.87041 1.88080 1.93712 1.95148 1.93728 1.87609 1.88018 1.87859 1.92774 1.95124 1.95241 1.87657 1.87333 1.87897 2.11561 2.11228 2.05530 1.98611 1.90420 1.88790 1.91380 1.91266 1.85443 2.12795 2.08188 2.07333 2.12218 2.08233 2.07868 1.93755 1.93192 1.94100 1.88138 1.87935 1.89045 2.17704 2.01542 2.09073 2.08304 2.08293 2.11721 2.09166 2.12037 2.07116 2.11247 2.09063 2.08003 2.12019 2.07876 2.08423 2.09162 2.11929 2.07158 1.94023 1.93716 1.93972 1.87909 1.88443 1.88064 1.89786 1.92055 1.89687 1.93075 1.93130 1.88631 2.10707 2.08621 2.08990 2.09965 2.10516 2.07818 0.03862 -3.10213 3.06882 -1.09712 0.96525 -2.95152 -0.82759 1.17748 1.10813 -3.05112 -1.04605 -0.92837 1.19557 -3.08255 3.06668 0.94536 -1.06090 -1.00222 -3.12355 1.15338 1.04784 -1.07348 -3.07974 1.18601 -0.95394 -2.95809 -1.00180 3.14143 1.13729 -3.05821 1.08502 -0.91913 1.30517 -1.82137 -0.79981 2.35684 -2.83108 0.32557 -3.04463 1.14381 -0.95421 -0.93047 -3.02521 1.15996 1.08285 -1.01189 -3.10991 -3.12091 1.07346 -1.03542 -0.98813 -3.07694 1.09737 1.02385 -1.06497 3.10934 -3.12635 0.02297 0.00079 -3.13307 3.12738 -0.01794 0.00036 3.13823 -1.05258 2.09217 1.12230 -2.01614 -3.10690 0.03785 -1.08172 1.06154 3.07169 3.02216 -1.11777 0.89237 0.97611 3.11937 -1.15367 -1.10857 3.08593 0.98356 1.08369 -1.00499 -3.10736 3.12334 1.03466 -1.06772 -3.13676 0.01541 0.00178 -3.12924 3.12813 -0.01412 -0.01042 3.13052 1.05509 -1.03595 -3.12860 -1.08290 3.10925 1.01659 -3.11206 1.08009 -1.01257 -0.00249 -3.14111 3.13141 -0.00721 0.00021 3.13951 -3.13766 0.00163 -3.13768 0.00088 0.00302 3.14158 3.13887 -0.00050 -0.00192 -3.14128 0.01062 -3.12854 -3.14148 0.00255 0.00674 3.12733 -3.13420 -0.01361 2.61516 0.50418 -1.58585 -0.56701 -2.67800 1.51517 3.08785 -0.05619 -0.01427 3.12488 -3.09576 0.06652 0.00571 -3.11520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.006898 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.775873e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 15 22 3 4 5 25 6 26 27 8 28 29 9 30 31 12 13 10 11 14 32 33 34 35 36 37 38 18 19 21 39 40 16 41 17 42 43 44 45 16 17 48 49 23 46 24 47 22 23 24 50 51 52 53 54 55 56 1.407 1.4718 1.564 1.5533 1.5557 1.1127 1.5218 1.1091 1.1074 1.5442 1.1097 1.1091 1.5464 1.1074 1.1078 1.4166 1.4212 1.5311 1.5575 1.5524 1.1101 1.1058 1.1051 1.1069 1.1056 1.1056 1.1058 1.4197 1.4176 1.5433 1.109 1.1088 1.4133 1.0975 1.408 1.097 1.1062 1.1061 1.1048 1.4173 1.416 1.0941 1.0945 1.4107 1.0969 1.4125 1.0973 1.5157 1.4168 1.4146 1.1048 1.1067 1.1056 1.1097 1.1122 1.0978 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 15 3 3 3 4 4 5 2 2 2 6 6 26 2 2 2 8 8 28 2 2 2 9 9 30 3 3 12 10 10 10 11 11 14 4 4 4 33 33 34 5 5 5 36 36 37 7 7 18 7 7 7 21 21 39 6 6 16 6 6 17 7 7 7 43 43 44 1 1 16 12 12 15 13 13 15 10 10 23 10 10 24 22 22 23 11 11 11 50 50 51 1 1 1 20 20 53 18 18 20 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 22 4 5 25 5 25 25 6 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 12 13 13 11 14 32 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 19 19 21 39 40 39 40 40 16 41 41 17 42 42 43 44 45 44 45 45 16 17 17 15 48 48 15 49 49 23 46 46 24 47 47 23 24 24 50 51 52 51 52 52 20 53 54 53 54 54 20 55 55 20 56 56 117.3214 109.6993 112.5579 106.8459 113.4946 107.2329 106.6033 114.2148 107.5178 109.1237 109.4828 109.8927 106.2865 114.4828 108.1308 109.5566 108.8791 109.5481 105.88 115.4309 108.3239 108.7321 109.0909 108.8053 106.0532 120.8208 121.6703 117.5036 112.403 111.1183 107.5069 110.6471 107.1643 107.7596 110.9929 111.8111 110.9977 107.4918 107.7252 107.6337 110.4469 111.8003 111.8649 107.5199 107.3347 107.6579 121.2123 121.0274 117.7601 113.7941 109.0988 108.1712 109.6544 109.5865 106.2529 121.921 119.2828 118.7948 121.5927 119.3088 119.0981 111.0228 110.6907 111.2101 107.7917 107.6769 108.3118 124.7325 115.4761 119.7914 119.3501 119.3459 121.3038 119.841 121.488 118.6709 121.0362 119.7837 119.1774 121.4773 119.1053 119.4174 119.8385 121.4279 118.694 111.1706 110.9899 111.1386 107.663 107.9686 107.7522 108.74 110.0448 108.6865 110.616 110.6542 108.0769 120.7254 119.5312 119.7433 120.3009 120.6164 119.072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 15 15 15 4 4 4 5 5 5 25 25 25 3 3 3 5 5 5 25 25 25 3 3 3 4 4 4 25 25 25 2 2 26 26 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 13 13 3 3 12 12 11 11 14 14 32 32 10 10 10 14 14 14 32 32 32 10 10 10 11 11 11 32 32 32 7 7 19 19 7 7 18 18 7 7 7 39 39 39 40 40 40 6 6 41 41 6 6 42 42 1 1 17 17 1 1 16 16 10 10 46 46 10 10 47 47 23 23 23 24 24 24 22 22 24 24 22 22 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 15 15 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 22 22 22 22 22 22 23 23 23 23 24 24 24 16 17 20 53 54 6 26 27 6 26 27 6 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 12 13 12 13 12 13 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 41 16 41 17 42 17 42 18 19 18 19 18 19 21 39 40 21 39 40 21 39 40 43 44 45 43 44 45 43 44 45 23 46 23 46 24 47 24 47 50 51 52 50 51 52 50 51 52 15 48 15 48 15 49 15 49 12 48 12 48 13 49 13 49 20 55 20 55 20 56 20 56 1 53 54 1 53 54 18 55 18 55 19 56 19 2.235 -177.7218 175.8191 -62.8775 55.2922 -169.1145 -47.4168 67.4622 63.4943 -174.808 -59.929 -53.1897 68.508 -176.6129 175.6979 54.1493 -60.803 -57.4367 -178.9854 66.0623 60.0184 -61.5302 -176.4825 67.9543 -54.6599 -169.4881 -57.3964 179.9895 65.1613 -175.2172 62.1686 -52.6596 74.7251 -104.4167 -45.8849 134.9732 -162.2677 18.5905 -174.3936 65.5849 -54.6203 -53.2562 -173.2777 66.5171 62.1028 -57.9186 -178.1239 -178.8511 61.4694 -59.3628 -56.646 -176.3255 62.8423 58.6302 -61.0493 178.1186 -179.1288 1.3141 0.0478 -179.5094 179.1896 -1.0233 0.0204 179.8076 -60.4092 119.7519 64.2069 -115.632 -178.1026 2.0585 -62.0053 60.7927 175.9673 173.1195 -64.0825 51.0921 55.8909 178.6889 -66.1365 -63.5345 176.7914 56.3389 62.0667 -57.6074 -178.0599 178.9285 59.2544 -61.1981 -179.7444 0.8586 0.0996 -179.2974 179.2525 -0.7853 -0.5918 179.3704 60.4652 -59.3423 -179.2412 -62.0278 178.1647 58.2658 -178.293 61.8994 -57.9994 -0.1448 -179.9711 179.4144 -0.4118 0.0099 179.88 -179.7776 0.0924 -179.7822 0.0406 0.1729 179.9956 179.8515 -0.0222 -0.1075 -179.9813 0.6072 -179.2551 -179.9922 0.1455 0.3818 179.1829 -179.5803 -0.7792 149.868 28.915 -90.8276 -32.4519 -153.4049 86.8525 176.9278 -3.2102 -0.8156 179.0465 -177.3783 3.8022 0.3277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 292.2454999999998 AuxInfo=1/0/N:21,8,9,14,11,4,5,23,24,12,13,18,19,16,17,3,22,7,2,6,20,10,15,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:56OCCCCC3CCCC3CC3C3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;;s4;s5;s7;s7;s6;s6;s7;s1;s12s15;s13s15;s10;s10;;s11;s1s20;s18s20;s19s20;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s18;s19;s16;s17;s21;s21;s21;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7589481 0.0589630 0.0575832 -9.89948 -9.89925 -9.89705 -9.89574 -9.89552 -9.89518 -9.89346 -9.89343 -9.89308 -9.89129 -9.89058 -9.88605 -9.88338 -9.88131 -9.87918 -9.87581 -9.87267 -9.87260 -9.87014 -0.97429 -0.78753 -0.77764 -0.74114 -0.73487 -0.70157 -0.67994 -0.67658 -0.67348 -0.66792 -0.65426 -0.63229 -0.61162 -0.57312 -0.56500 -0.55368 -0.55239 -0.54593 -0.52990 -0.51533 -0.49866 -0.48016 -0.47341 -0.45349 -0.43193 -0.42828 -0.41792 -0.41135 -0.40694 -0.40284 -0.39499 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-0.63399 0.49121 1.81052 -1.00589 0.00210 0.25963 -0.67713 -0.06066 1.67308 -1.43749 -0.51556 2.39884 1.09175 -0.10347 -0.00910 -0.00245 0.00358 0.06742 -0.02738 -0.04326 0.00433 0.13044 0.01591 -0.01111 -0.02309 0.02336 0.00461 0.02157 0.00072 0.00391 0.00121 -0.00665 -0.01011 0.01357 0.02396 0.02221 -0.07641 -0.00479 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.3516 0.8785 0.7964 1.2368 -133.7511 -144.7293 -144.3877 1.4061 -1.2335 6.9187 7.2049 -3.7732 -3.4317 1.4061 -1.2335 6.9187 -83.3548 1.8268 -24.4669 0.0387 -13.2818 -11.8566 -32.4481 -3.4824 -4.0967 -4.6608 -22912.7017 -1437.8055 -852.3952 -25.0780 45.9803 -160.0967 -25.4332 92.9448 -9.3302 -4196.9805 -4039.1101 -372.4966 55.8582 45.3795 -72.7694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2454999999998 AuxInfo=1/0/N:21,8,9,14,11,4,5,23,24,12,13,18,19,16,17,3,22,7,2,6,20,10,15,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:56OCCCCC3CCCC3CC3C3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;;s4;s5;s7;s7;s6;s6;s7;s1;s12s15;s13s15;s10;s10;;s11;s1s20;s18s20;s19s20;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s18;s19;s16;s17;s21;s21;s21;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8030725 0.0554933 0.0545794 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= 276 277 278 278 279 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 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= 108480 LenC2= 15421 LenP2D= 46981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.89D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 278 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -968.983539149987 -969.154238238175 -0.170699088187 -969.489703597434 -0.335465359259 -969.486388893896 0.003314703537 -969.522484673669 -0.036095779772 -969.524141161365 -0.001656487696 -969.524193591641 -0.000052430276 -969.524222824032 -0.000029232391 -969.524323658923 -0.000100834891 -969.524330651444 -0.000006992521 -969.524328200283 0.000002451161 -969.524331492540 -0.000003292257 -969.524331562765 -0.000000070226 -969.524331563639 -0.000000000874 -969.524331563793 -0.000000000153 -969.524331563809 -0.000000000016 -969.524331564 16 9.652519219381e+02 -6.019668742512e+03 2.200941377150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 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. -1.38319184e-01 3.45633015e-01 3.13328958e-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 6 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 1 -0.010221721 -0.000166568 0.000623761 0.002673368 0.006639046 0.001228155 0.003424617 0.003390066 -0.004641857 0.000069875 0.001936206 -0.000825900 -0.006455100 -0.001801737 0.009184588 0.008738178 0.000562900 -0.007343802 -0.005077181 -0.001527846 -0.003007611 0.005339713 -0.001643118 0.000868403 0.002136591 -0.002613752 -0.001590011 -0.009150314 -0.005618309 -0.006604683 -0.005069858 -0.001189610 0.000335191 0.001625467 0.003132552 0.002575850 0.003031370 -0.003716624 -0.002508358 -0.002983316 0.003788927 -0.003925505 -0.001090711 -0.011186032 -0.007716187 -0.001301169 0.003406675 0.003264922 0.000287648 0.000836914 0.001102075 -0.004770738 0.001130169 0.004127106 0.000586266 -0.000715350 -0.002426550 0.005732205 0.006550452 0.006885348 0.003119845 -0.004139535 0.003918520 0.001982268 -0.006654614 -0.005102602 0.000506610 0.001904261 0.002896859 0.006893274 -0.001014615 -0.008552281 0.002189997 -0.000791768 -0.004464933 0.000802763 -0.000018795 0.003004445 -0.000667454 0.000043115 0.001156604 -0.001115088 0.000935650 0.000236412 0.000178299 0.000419075 -0.000839548 0.001217694 0.000329864 0.000148690 -0.000314432 -0.000477806 -0.000208930 0.001999924 0.002440950 0.006318527 0.006703472 0.001766086 0.000279639 0.000680185 -0.005474769 0.001485830 -0.003805770 0.003637434 0.004667959 -0.001268778 -0.006090999 0.000771722 0.005723495 -0.000540816 -0.000516944 -0.001909684 0.000371048 -0.005672673 0.000893434 0.001587628 0.000297544 -0.001099918 0.000168757 -0.000854772 0.003229111 0.003706015 0.001131501 0.002580202 -0.002251161 -0.002762044 0.000653905 0.002137814 0.006735876 -0.006846306 -0.002637166 -0.000850571 0.001613885 0.004100054 -0.003935601 -0.003470037 0.000934304 0.003922759 -0.002741081 -0.002527691 -0.003811375 -0.004024999 0.004640886 0.003460114 -0.003741909 -0.002538571 -0.001175799 0.004382876 0.001185934 0.000455359 -0.002021744 -0.002337357 -0.006590500 -0.001796617 -0.004843316 0.004615126 -0.002742617 0.004194933 0.003368191 0.000829484 0.004194775 0.001999981 0.002598264 0.002731353 0.004884111 0.001262260 -0.000285921 -0.000022131 0.011186032 0.003720425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.534726298074 -969.534742152714 -0.000015854640 -969.534742090277 0.000000062437 -969.534742199895 -0.000000109618 -969.534742206805 -0.000000006909 -969.534742208411 -0.000000001607 -969.534742208415 -0.000000000003 -969.534742208408 0.000000000006 -969.534742208 8 9.642215695501e+02 -5.959089873412e+03 2.171234413448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786931 -9.958139 -9.957051 -9.913204 -9.907449 -9.904601 -9.903528 -9.902738 -9.902556 -9.900842 -9.900618 -9.899574 -9.899032 -9.898628 -9.897533 -9.894167 -9.889737 -9.889093 -9.885379 -9.881642 -9.880733 -9.878060 -9.876058 -9.875364 -0.963251 -0.781030 -0.772105 -0.735589 -0.730088 -0.697161 -0.677026 -0.672655 -0.669925 -0.663400 -0.650985 -0.631442 -0.611636 -0.572870 -0.563878 -0.551826 -0.550028 -0.545508 -0.529628 -0.514786 -0.497592 -0.478457 -0.472865 -0.450098 -0.428102 -0.424554 -0.414790 -0.409807 -0.404550 -0.400890 -0.394705 -0.386198 -0.384731 -0.379577 -0.371218 -0.368910 -0.364554 -0.362125 -0.358551 -0.350037 -0.343910 -0.339666 -0.338319 -0.327333 -0.322988 -0.317362 -0.314544 -0.311130 -0.305665 -0.302278 -0.297457 -0.293701 -0.291512 -0.284502 -0.278484 -0.275960 -0.273431 -0.271673 -0.264513 -0.260738 -0.256861 -0.222456 -0.222229 -0.209399 -0.183891 -0.037491 -0.035211 -0.031403 -0.019649 0.055202 0.078190 0.083908 0.089948 0.091660 0.094142 0.095994 0.098417 0.102386 0.104016 0.108623 0.113079 0.117024 0.129083 0.130090 0.136043 0.140766 0.146176 0.148824 0.152142 0.156230 0.160418 0.162428 0.162677 0.165486 0.166526 0.167432 0.170461 0.171297 0.173610 0.178881 0.181570 0.185571 0.189220 0.190658 0.192756 0.194547 0.198877 0.200560 0.209134 0.212824 0.214468 0.217542 0.218535 0.221250 0.226618 0.232262 0.238447 0.244947 0.251601 0.254044 0.259258 0.262939 0.271029 0.277107 0.278787 0.282594 0.288007 0.296335 0.297712 0.303091 0.312039 0.318291 0.320579 0.323777 0.326272 0.332087 0.336790 0.339590 0.341707 0.344948 0.347716 0.355707 0.359120 0.365375 0.366360 0.372934 0.377530 0.381239 0.390106 0.392673 0.397397 0.401453 0.405480 0.411608 0.414223 0.420849 0.424266 0.430672 0.431879 0.434762 0.439172 0.443072 0.447307 0.453740 0.457041 0.460229 0.465978 0.473461 0.474398 0.489732 0.493988 0.497591 0.513535 0.518047 0.523309 0.537912 0.541455 0.551081 0.553608 0.578035 0.596781 0.603968 0.605961 0.614429 0.625531 0.630083 0.638276 0.643557 0.664028 0.666733 0.680437 0.706800 0.726657 0.729737 0.751749 0.770608 0.780186 0.789026 0.842121 0.867496 0.881041 0.884834 0.889316 0.911708 0.916919 0.921068 0.929725 0.936124 0.943190 0.950427 0.969155 0.978544 0.986740 1.011896 1.017859 1.019205 1.031476 1.037739 1.053627 1.053984 1.061020 1.066303 1.071399 1.075974 1.086698 1.095981 1.105313 1.109744 1.118664 1.120357 1.129161 1.140031 1.149234 1.154204 1.155792 1.166203 1.173126 1.195696 1.212793 1.219989 1.222364 1.229375 1.233293 1.277615 1.303407 1.319163 1.350035 1.361939 1.369571 1.401663 1.404696 1.420040 1.454906 1.492346 1.505482 1.821445 22.323646 22.356522 22.504551 22.516596 22.549985 22.557818 22.581700 22.585520 22.588481 22.608055 22.628403 22.630800 22.656980 22.660701 22.673967 22.676027 22.690335 22.693930 22.704720 22.726683 22.738697 22.793115 22.800520 41.574948 29.115989 15.956845 15.957751 15.954546 15.955415 15.954562 15.958372 15.955371 15.954448 15.954506 15.954347 15.954908 15.954429 15.954543 15.954374 15.959528 15.958579 15.956452 15.958334 15.956939 15.958392 15.957524 15.957761 15.957534 2.521399 1.478245 1.502871 1.397366 1.380104 1.533290 1.555790 1.591760 1.596978 1.384886 1.398578 1.552013 1.588611 1.470069 1.428112 1.379063 1.350334 1.421076 1.464261 1.484102 1.286255 1.306972 1.412652 1.137865 1.162131 1.141857 1.198545 1.175636 1.068510 1.064796 1.259350 1.256711 1.216539 1.061588 1.152860 1.162557 1.079338 1.141901 1.082808 1.018010 1.222525 1.303729 1.133619 1.196281 1.265603 1.179133 1.092904 1.081178 1.428785 1.227598 1.219678 1.173695 1.336398 1.308675 1.534249 1.375206 1.496689 1.354056 1.192693 1.334864 1.472931 1.134431 1.135601 1.260535 1.672494 1.398380 1.355497 1.458020 1.625742 1.952528 1.127809 1.209516 1.136758 1.109396 1.265521 1.074425 1.373790 1.207131 1.415424 1.179556 1.064700 1.130762 1.034236 0.968686 1.153377 1.171008 1.135236 1.223114 1.255062 1.179727 1.238394 1.127924 1.092063 1.223434 1.229627 1.129301 1.338145 1.127094 1.414928 1.099450 1.121482 1.275451 1.213495 1.091746 1.192860 1.161820 1.282656 1.243971 1.216374 1.366640 1.145344 1.290328 1.368243 1.276631 1.301959 1.327132 1.189684 1.288356 1.301713 1.194902 1.249969 1.206811 1.516264 1.280409 1.460894 1.426094 1.506524 1.510214 1.384024 1.417439 1.527167 1.533500 1.319686 1.457651 1.715430 1.601064 1.853139 1.476763 1.419960 1.394216 1.463417 1.509569 1.499297 1.776161 1.607374 1.889705 1.870545 1.763777 1.683177 1.674057 1.770587 2.069810 1.985852 2.104545 2.214099 2.277615 1.916637 1.935012 2.070265 2.163911 2.006953 2.340899 2.003434 1.890728 1.980327 2.159200 2.091514 2.113605 1.873449 1.687988 2.091386 2.288494 2.027550 2.039372 1.812274 2.101335 1.941635 1.928217 1.873748 1.747392 2.098448 2.024427 2.127947 2.412322 2.611860 2.450301 2.427240 3.225768 2.222058 2.117998 2.309334 1.937429 1.834805 2.079595 2.306360 2.290885 2.429739 2.324750 2.685306 2.667442 3.001296 2.935831 2.758130 2.823064 2.847999 2.827318 2.957604 2.918095 3.021453 3.025441 2.990179 3.036371 2.959293 2.931548 3.001067 2.983353 2.912241 2.864889 2.875255 2.925974 2.879779 2.783285 2.812026 2.743698 2.664418 2.737998 2.611197 2.673302 2.692398 2.634414 2.780454 2.692081 2.784542 2.704768 2.664805 2.672542 2.853971 2.801458 2.725345 2.666829 2.587335 2.616265 2.665503 2.702397 2.809029 2.727574 2.752731 2.750170 2.736102 2.804370 2.859600 2.928312 2.821698 2.980716 3.003729 5.374183 57.407119 57.408424 57.419947 57.415324 57.407744 57.409535 57.408503 57.408250 57.405004 57.404512 57.400470 57.400014 57.389145 57.385337 57.389277 57.387692 57.374725 57.382485 57.389964 57.398211 57.398553 57.383450 57.383074 105.841515 9.642215695501D+02 PT6132.900S 2017-10-15T01:04:20.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85935 0.94222 0.90727 1.01364 1.19086 1.24388 0.21269 0.36486 0.41129 1.17437 0.81410 0.72661 0.55640 0.86423 0.86716 0.87276 0.03074 0.00242 0.06078 1.17424 0.81408 0.71829 0.71970 0.87353 0.91910 0.89341 0.09694 0.26972 0.16841 1.17428 0.81422 0.72285 0.62820 0.87126 0.91101 0.88115 0.09585 0.19362 0.11346 1.17427 0.81423 0.72200 0.63800 0.91753 0.85990 0.88808 0.18526 0.07761 0.14532 1.17434 0.81393 0.75370 0.37799 0.91078 0.87472 0.82020 -0.15607 -0.13787 0.03778 1.17430 0.81405 0.72253 0.60474 0.86178 0.87246 0.89694 0.05013 0.05196 0.15910 1.17422 0.81432 0.72534 0.67903 0.91314 0.92267 0.88564 0.21578 0.23880 0.16058 1.17421 0.81437 0.72522 0.67647 0.91588 0.91035 0.89738 0.22059 0.21228 0.17558 1.17439 0.81392 0.75722 0.38691 0.90936 0.79141 0.89151 -0.14351 0.10253 -0.23608 1.17430 0.81424 0.72623 0.61464 0.90215 0.86822 0.88739 0.16586 0.07019 0.15572 1.17435 0.81395 0.74815 0.56129 0.92203 0.88829 0.81933 0.10835 0.18207 0.21026 1.17437 0.81399 0.75331 0.53096 0.92875 0.88293 0.81637 0.08561 0.17980 0.23398 1.17423 0.81427 0.72661 0.69362 0.90324 0.89123 0.92501 0.20108 0.17182 0.23627 1.17441 0.81400 0.77722 0.28489 0.77124 0.92343 0.86291 -0.05533 -0.02090 0.10023 1.17426 0.81409 0.74485 0.51944 0.92901 0.88707 0.84691 0.03361 0.17539 0.24837 1.17431 0.81405 0.74823 0.54636 0.93367 0.88453 0.82542 0.08996 0.18465 0.21042 1.17433 0.81397 0.74945 0.53410 0.92597 0.80635 0.90578 0.13291 0.20177 0.16118 1.17436 0.81397 0.75134 0.54514 0.92045 0.80553 0.90447 0.10587 0.24809 0.19908 1.17433 0.81391 0.75411 0.40179 0.89266 0.81520 0.90393 -0.13660 0.11595 -0.17187 1.17422 0.81434 0.72545 0.67886 0.91772 0.88508 0.92019 0.21037 0.15464 0.22362 1.17435 0.81404 0.74369 0.68040 0.85875 0.85362 0.90118 0.10075 0.12957 0.18416 1.17434 0.81399 0.74808 0.55999 0.92348 0.80591 0.90518 0.10858 0.24529 0.18576 1.17435 0.81396 0.75078 0.55753 0.93418 0.79355 0.90113 0.10124 0.18582 0.16221 0.51441 0.27720 0.51334 0.28177 0.51455 0.27556 0.51576 0.28718 0.51593 0.27795 0.51402 0.25760 0.51587 0.27582 0.51341 0.28675 0.51536 0.26642 0.51590 0.26118 0.51514 0.26989 0.51475 0.26580 0.51613 0.26163 0.51703 0.26871 0.51578 0.28336 0.51496 0.28547 0.51985 0.24424 0.52007 0.24115 0.51594 0.27236 0.51559 0.26765 0.51405 0.25618 0.52079 0.24438 0.52032 0.23934 0.52157 0.22590 0.51551 0.23150 0.51260 0.25019 0.51496 0.27721 0.51545 0.26856 0.51564 0.26148 0.51350 0.26634 0.52089 0.24561 0.51409 0.22291 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 C 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 H -0.278341 0.030437 -0.647422 -0.405903 -0.422198 0.530494 -0.207995 -0.729526 -0.722324 0.552339 -0.378930 -0.428064 -0.400079 -0.737380 0.367904 -0.373018 -0.411603 -0.405819 -0.468298 0.436588 -0.704491 -0.440518 -0.470613 -0.374750 0.208388 0.204890 0.209884 0.197062 0.206122 0.228378 0.208302 0.199841 0.218217 0.222920 0.214966 0.219453 0.222240 0.214257 0.200857 0.199569 0.235908 0.238778 0.211697 0.216755 0.229772 0.234828 0.240341 0.252530 0.252987 0.237204 0.207837 0.215983 0.222878 0.220164 0.233499 0.263002 0.00000 -9.90460 -9.90353 -9.90274 -9.90256 -9.90084 -9.90062 -9.89957 -9.89903 -9.89863 -9.89753 -9.89417 -9.88974 -9.88909 -9.88538 -9.88164 -9.88073 -9.87806 -9.87606 -9.87536 -0.96325 -0.78103 -0.77210 -0.73559 -0.73009 -0.69716 -0.67703 -0.67266 -0.66992 -0.66340 -0.65099 -0.63144 -0.61164 -0.57287 -0.56388 -0.55183 -0.55003 -0.54551 -0.52963 -0.51479 -0.49759 -0.47846 -0.47287 -0.45010 -0.42810 -0.42455 -0.41479 -0.40981 -0.40455 -0.40089 -0.39471 -0.38620 -0.38473 -0.37958 -0.37122 -0.36891 -0.36455 -0.36212 -0.35855 -0.35004 -0.34391 -0.33967 -0.33832 -0.32733 -0.32299 -0.31736 -0.31454 -0.31113 -0.30566 -0.30228 -0.29746 -0.29370 -0.29151 -0.28450 -0.27848 -0.27596 -0.27343 -0.27167 -0.26451 -0.26074 -0.25686 -0.22246 -0.22223 -0.20940 -0.18389 -0.03749 -0.03521 -0.03140 -0.01965 0.05520 0.07819 0.08391 0.08995 0.09166 0.09414 0.09599 0.09842 0.10239 0.10402 0.10862 0.11308 0.11702 0.12908 0.13009 0.13604 0.14077 0.14618 0.14882 0.15214 0.15623 0.16042 0.16243 0.16268 0.16549 0.16653 0.16743 0.17046 0.17130 0.17361 0.17888 0.18157 0.18557 0.18922 0.19066 0.19276 0.19455 0.19888 0.20056 0.20913 0.21282 0.21447 0.21754 0.21854 0.22125 0.22662 0.23226 0.23845 0.24495 0.25160 0.25404 0.25926 0.26294 0.27103 0.27711 0.27879 0.28259 0.28801 0.29634 0.29771 0.30309 0.31204 0.31829 0.32058 0.32378 0.32627 0.33209 0.33679 0.33959 0.34171 0.34495 0.34772 0.35571 0.35912 0.36537 0.36636 0.37293 0.37753 0.38124 0.39011 0.39267 0.39740 0.40145 0.40548 0.41161 0.41422 0.42085 0.42427 0.43067 0.43188 0.43476 0.43917 0.44307 0.44731 0.45374 0.45704 0.46023 0.46598 0.47346 0.47440 0.48973 0.49399 0.49759 0.51353 0.51805 0.52331 0.53791 0.54145 0.55108 0.55361 0.57803 0.59678 0.60397 0.60596 0.61443 0.62553 0.63008 0.63828 0.64356 0.66403 0.66673 0.68044 0.70680 0.72666 0.72974 0.75175 0.77061 0.78019 0.78903 0.84212 0.86750 0.88104 0.88483 0.88932 0.91171 0.91692 0.92107 0.92972 0.93612 0.94319 0.95043 0.96916 0.97854 0.98674 1.01190 1.01786 1.01921 1.03148 1.03774 1.05363 1.05398 1.06102 1.06630 1.07140 1.07597 1.08670 1.09598 1.10531 1.10974 1.11866 1.12036 1.12916 1.14003 1.14923 1.15420 1.15579 1.16620 1.17313 1.19570 1.21279 1.21999 1.22236 1.22938 1.23329 1.27761 1.30341 1.31916 1.35003 1.36194 1.36957 1.40166 1.40470 1.42004 1.45491 1.49235 1.50548 1.82144 22.32365 22.35652 22.50455 22.51660 22.54999 22.55782 22.58170 22.58552 22.58848 22.60806 22.62840 22.63080 22.65698 22.66070 22.67397 22.67603 22.69034 22.69393 22.70472 22.72668 22.73870 22.79311 22.80052 41.57495 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 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1.17431 0.81424 0.72254 0.63113 0.86320 0.90638 0.88151 0.08593 0.18644 0.12904 1.17430 0.81425 0.72159 0.64861 0.91629 0.85191 0.88615 0.17352 0.07623 0.15189 1.17439 0.81397 0.75281 0.40353 0.90126 0.85666 0.82504 -0.14659 -0.09900 -0.00361 1.17433 0.81406 0.72223 0.61354 0.85187 0.86564 0.90128 0.05577 0.05195 0.16417 1.17425 0.81435 0.72356 0.69204 0.90165 0.91695 0.88321 0.20358 0.23670 0.17238 1.17425 0.81439 0.72384 0.68707 0.90896 0.89969 0.89388 0.22285 0.20112 0.18830 1.17443 0.81395 0.75640 0.41045 0.90510 0.77310 0.89298 -0.15032 0.13723 -0.25064 1.17433 0.81425 0.72570 0.62100 0.89866 0.85925 0.88720 0.16572 0.06403 0.15874 1.17438 0.81397 0.74771 0.57724 0.91258 0.87191 0.82677 0.09840 0.19620 0.19990 1.17440 0.81403 0.75260 0.54924 0.91681 0.86340 0.82876 0.10122 0.17730 0.22743 1.17427 0.81430 0.72550 0.70142 0.89953 0.87919 0.91978 0.20131 0.16370 0.23777 1.17446 0.81403 0.77500 0.31342 0.76041 0.90245 0.86985 -0.05353 0.01068 0.07537 1.17431 0.81411 0.74509 0.53512 0.92100 0.87016 0.84814 0.03708 0.17592 0.23315 1.17434 0.81409 0.74760 0.55371 0.92035 0.87418 0.83443 0.07815 0.19474 0.20071 1.17437 0.81400 0.74886 0.55215 0.91953 0.78793 0.90987 0.12256 0.22365 0.15002 1.17440 0.81400 0.75101 0.55900 0.91582 0.78729 0.90771 0.10159 0.25345 0.18821 1.17437 0.81394 0.75293 0.42283 0.88628 0.80069 0.90530 -0.14395 0.14989 -0.19105 1.17425 0.81436 0.72408 0.68945 0.91624 0.87305 0.91445 0.21676 0.14855 0.22100 1.17437 0.81408 0.74138 0.68302 0.85259 0.85719 0.89266 0.09880 0.13778 0.17680 1.17438 0.81401 0.74792 0.56930 0.91869 0.78864 0.90776 0.10130 0.25077 0.17523 1.17438 0.81399 0.75044 0.56789 0.92674 0.77918 0.90656 0.10067 0.20646 0.15681 0.51728 0.28090 0.51249 0.28641 0.51415 0.27817 0.51485 0.29145 0.51475 0.28091 0.51396 0.26343 0.51594 0.27646 0.51725 0.28186 0.51109 0.27475 0.51244 0.26549 0.51078 0.27796 0.51100 0.27365 0.51256 0.26681 0.51294 0.27425 0.51487 0.28987 0.51427 0.28850 0.51647 0.25523 0.51656 0.25318 0.51143 0.27818 0.51110 0.27752 0.51064 0.26206 0.51698 0.25482 0.51650 0.25173 0.51750 0.23628 0.51230 0.24103 0.50975 0.25626 0.51055 0.28494 0.51121 0.27662 0.51405 0.26600 0.51090 0.26987 0.51659 0.25771 0.51322 0.22848 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 C 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 H -0.282905 0.015988 -0.620466 -0.394721 -0.414725 0.521549 -0.214833 -0.718673 -0.714347 0.537323 -0.368856 -0.419065 -0.405186 -0.716766 0.357866 -0.354097 -0.392300 -0.402934 -0.452478 0.428763 -0.692194 -0.428660 -0.448011 -0.383115 0.201823 0.201105 0.207678 0.193701 0.204342 0.222607 0.207593 0.200886 0.214168 0.222072 0.211261 0.215350 0.220632 0.212805 0.195259 0.197228 0.228301 0.230256 0.210392 0.211379 0.227298 0.228199 0.231777 0.246219 0.246673 0.233991 0.204507 0.212171 0.219944 0.219234 0.225698 0.258293 0.00000 -1.50422590e-01 4.01460210e-01 3.35152820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3823 1.0204 0.8519 1.3832 -131.1329 -146.8848 -143.5952 1.7464 -1.0632 6.7010 9.4047 -6.3472 -3.0576 1.7464 -1.0632 6.7010 -95.1108 12.3370 -22.4707 2.6591 -4.1140 -13.3003 -31.5641 -0.2429 -4.3341 -1.7628 -24194.0473 -1330.1138 -867.1103 -60.0775 69.4503 -216.1575 -26.0930 95.2782 -0.1779 -4441.7037 -4276.9252 -358.3446 53.3807 49.0633 -93.3871 0 -969.5347422 4.292E-9 8.578E-6 6.9921982,-4.7189799,-2.2732183,1.2984102,-0.7904822,4.9820587 C01 [X(C23H32O1)] -0.1504226 0.4014602 0.3351528 @ -0.000005149 -0.000001151 -0.000012813 0.000004812 -0.000049515 0.000000090 -0.000020555 0.000019283 -0.000013417 0.000000487 0.000002275 0.000002039 -0.000014305 0.000012181 0.000016155 0.000015159 -0.000005990 -0.000010511 0.000022693 -0.000023716 0.000006429 0.000011012 -0.000003773 0.000005123 0.000004994 -0.000013365 -0.000006730 -0.000011354 0.000008741 0.000001892 -0.000009619 0.000011752 -0.000003517 -0.000007950 0.000000157 -0.000001495 0.000007792 -0.000001820 0.000002718 -0.000012657 0.000025709 -0.000001784 0.000031501 0.000001950 0.000010997 -0.000015773 0.000002933 -0.000000663 -0.000012324 0.000002671 0.000007214 0.000002975 -0.000003568 0.000000523 0.000004116 0.000006977 0.000000758 0.000011563 0.000005811 0.000006518 0.000005349 -0.000016707 -0.000003993 -0.000019152 -0.000006275 0.000010804 -0.000010846 -0.000004640 0.000000399 -0.000011046 0.000005626 -0.000005367 -0.000003553 0.000010235 -0.000002168 0.000002461 -0.000000124 0.000009994 0.000001072 0.000011661 0.000002610 -0.000000383 0.000003172 0.000004102 0.000001666 0.000006583 0.000002189 0.000007348 -0.000001113 -0.000000641 0.000003416 0.000003093 -0.000006575 -0.000001658 -0.000001540 -0.000002993 -0.000005412 -0.000001704 -0.000003037 -0.000002275 0.000004145 0.000002848 0.000003110 -0.000003768 -0.000004023 0.000001504 0.000005170 -0.000014791 -0.000008789 0.000000290 0.000004467 0.000002787 0.000003135 0.000003498 -0.000002492 -0.000004655 -0.000000552 0.000003432 -0.000001461 -0.000002368 0.000001085 -0.000001350 0.000000552 -0.000002000 0.000003028 -0.000000207 0.000005553 -0.000005787 -0.000004788 0.000004455 -0.000001428 0.000002802 -0.000001522 -0.000006030 0.000006394 0.000001729 -0.000005373 0.000000394 0.000000281 0.000000824 0.000002611 0.000003743 -0.000001662 0.000000890 0.000004485 0.000003136 -0.000000931 -0.000006419 0.000001245 -0.000003977 0.000001265 0.000002584 0.000003071 0.000000430 0.000002857 -0.000006459 0.000010556 0.000001815 -0.000003166 0.000002700 0.000000165 -0.000000942 0.000000126 -0.000005066 -0.000002934 -0.000000423 0.000002379 0.000002762 292.2454999999998 AuxInfo=1/0/N:21,8,9,14,11,4,5,23,24,12,13,18,19,16,17,3,22,7,2,6,20,10,15,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:56OCCCCC3CCCC3CC3C3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;;s4;s5;s7;s7;s6;s6;s7;s1;s12s15;s13s15;s10;s10;;s11;s1s20;s18s20;s19s20;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s18;s19;s16;s17;s21;s21;s21;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183742 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2454999999998 0 1 AuxInfo=1/0/N:21,8,9,14,11,4,5,23,24,12,13,18,19,16,17,3,22,7,2,6,20,10,15,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:56OCCCCC3CCCC3CC3C3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;;s4;s5;s7;s7;s6;s6;s7;s1;s12s15;s13s15;s10;s10;;s11;s1s20;s18s20;s19s20;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s18;s19;s16;s17;s21;s21;s21;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18330.inp" -scrdir="/scratch/" chk=000183742-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 000183742 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 12 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 1 15.9949146 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 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 1.0078250 0 0 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 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| 0.000218 0.000062 0.065910 0.023128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.021038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.0991671222 304 704 304 89 89 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 C23H32O 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 0 292.2454999999998 AuxInfo=1/0/N:21,8,9,14,11,4,5,23,24,12,13,18,19,16,17,3,22,7,2,6,20,10,15,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:56OCCCCC3CCCC3CC3C3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;;s4;s5;s7;s7;s6;s6;s7;s1;s12s15;s13s15;s10;s10;;s11;s1s20;s18s20;s19s20;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s18;s19;s16;s17;s21;s21;s21;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8030726 0.0554933 0.0545794 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= 108480 LenC2= 15421 LenP2D= 46981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.89D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 277 278 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -969.026620710378 -969.186265472926 -0.159644762547 -969.501607100377 -0.315341627452 -969.496939673168 0.004667427209 -969.532961622781 -0.036021949613 -969.534511235923 -0.001549613142 -969.534561133496 -0.000049897573 -969.534588771800 -0.000027638305 -969.534677861883 -0.000089090082 -969.534684971312 -0.000007109430 -969.534682648346 0.000002322966 -969.534685735780 -0.000003087434 -969.534685802041 -0.000000066260 -969.534685802722 -0.000000000682 -969.534685802782 -0.000000000060 -969.534685802827 -0.000000000045 -969.534685803 16 9.642219643641e+02 -5.959090689356e+03 2.171234872067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 402653184 MDV= 402462475 LenX= 402462475 LenY= 402369618 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= 402652316 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= 580000000 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= 1.91D-14 1.00D-09 XBig12= 5.09D+02 1.14D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.30D+02 1.96D+00. 168 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.30D-01 3.50D-02. 168 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 9.73D-05 5.57D-04. 78 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.06D-08 5.20D-06. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 5.32D-13 3.53D-08. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 9.67D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 757 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.814 7.772 206.575 5.251 -25.220 192.527 545.405 23.770 372.222 19.838 -91.191 362.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7713.800S 2017-10-15T01:36:40.000+02:00 -18.78693 -9.95814 -9.95704 -9.91320 -9.90744 -9.90459 -9.90353 -9.90273 -9.90255 -9.90083 -9.90060 -9.89957 -9.89903 -9.89863 -9.89753 -9.89416 -9.88974 -9.88908 -9.88537 -9.88165 -9.88074 -9.87806 -9.87606 -9.87536 -0.96325 -0.78102 -0.77210 -0.73559 -0.73009 -0.69716 -0.67702 -0.67265 -0.66992 -0.66340 -0.65099 -0.63144 -0.61163 -0.57287 -0.56388 -0.55182 -0.55003 -0.54550 -0.52963 -0.51478 -0.49759 -0.47845 -0.47286 -0.45009 -0.42810 -0.42455 -0.41479 -0.40980 -0.40454 -0.40089 -0.39470 -0.38620 -0.38473 -0.37958 -0.37122 -0.36891 -0.36456 -0.36213 -0.35855 -0.35004 -0.34391 -0.33966 -0.33831 -0.32733 -0.32298 -0.31736 -0.31454 -0.31113 -0.30566 -0.30228 -0.29745 -0.29370 -0.29151 -0.28450 -0.27848 -0.27596 -0.27343 -0.27167 -0.26451 -0.26074 -0.25686 -0.22245 -0.22222 -0.20940 -0.18389 -0.03749 -0.03521 -0.03140 -0.01964 0.05522 0.07820 0.08392 0.08995 0.09166 0.09415 0.09600 0.09842 0.10239 0.10402 0.10862 0.11308 0.11703 0.12908 0.13008 0.13605 0.14076 0.14618 0.14883 0.15215 0.15623 0.16043 0.16243 0.16268 0.16549 0.16653 0.16743 0.17047 0.17131 0.17361 0.17889 0.18157 0.18557 0.18923 0.19066 0.19276 0.19454 0.19889 0.20057 0.20914 0.21284 0.21447 0.21755 0.21854 0.22126 0.22662 0.23227 0.23845 0.24495 0.25161 0.25405 0.25927 0.26293 0.27104 0.27712 0.27878 0.28260 0.28803 0.29635 0.29773 0.30310 0.31204 0.31829 0.32060 0.32379 0.32628 0.33210 0.33680 0.33960 0.34172 0.34496 0.34772 0.35569 0.35910 0.36538 0.36636 0.37294 0.37758 0.38124 0.39009 0.39268 0.39739 0.40148 0.40548 0.41163 0.41425 0.42087 0.42428 0.43068 0.43189 0.43478 0.43918 0.44306 0.44730 0.45373 0.45706 0.46026 0.46599 0.47346 0.47440 0.48973 0.49398 0.49760 0.51353 0.51806 0.52332 0.53790 0.54145 0.55109 0.55361 0.57805 0.59680 0.60397 0.60596 0.61444 0.62554 0.63008 0.63828 0.64357 0.66403 0.66683 0.68044 0.70680 0.72669 0.72973 0.75175 0.77059 0.78023 0.78905 0.84211 0.86748 0.88104 0.88483 0.88930 0.91172 0.91693 0.92106 0.92973 0.93612 0.94319 0.95043 0.96916 0.97854 0.98674 1.01190 1.01786 1.01920 1.03150 1.03775 1.05364 1.05401 1.06105 1.06631 1.07140 1.07598 1.08670 1.09599 1.10532 1.10974 1.11868 1.12036 1.12916 1.14003 1.14922 1.15422 1.15579 1.16620 1.17312 1.19571 1.21281 1.22000 1.22237 1.22937 1.23330 1.27762 1.30340 1.31918 1.35003 1.36195 1.36958 1.40166 1.40470 1.42006 1.45489 1.49235 1.50549 1.82144 22.32365 22.35653 22.50455 22.51660 22.54999 22.55782 22.58171 22.58553 22.58848 22.60806 22.62841 22.63080 22.65698 22.66070 22.67397 22.67603 22.69034 22.69394 22.70473 22.72669 22.73871 22.79312 22.80053 41.57495 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 C 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 H -0.282892 0.015541 -0.620046 -0.394564 -0.414408 0.521436 -0.214433 -0.718726 -0.714650 0.537450 -0.369007 -0.418889 -0.405278 -0.717047 0.357713 -0.353945 -0.392346 -0.402918 -0.452573 0.428798 -0.692269 -0.428572 -0.448171 -0.383019 0.201847 0.201042 0.207592 0.193673 0.204333 0.222589 0.207560 0.200825 0.214177 0.222070 0.211275 0.215396 0.220692 0.212867 0.195291 0.197231 0.228287 0.230230 0.210412 0.211417 0.227303 0.228137 0.231833 0.246192 0.246704 0.234019 0.204545 0.212178 0.219923 0.219185 0.225705 0.258285 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 O C C C C C C C C C C C C C C C C C C C C C C C -0.282892 0.217388 -0.211412 0.003442 0.015741 0.521436 -0.013607 -0.071204 -0.065696 0.537450 0.023515 -0.190602 -0.175048 -0.067915 0.357713 -0.107753 -0.145643 -0.174781 -0.220739 0.428798 -0.041528 0.010537 -0.222466 -0.124734 0.00000 1.45274336e-01 -4.53413846e-01 2.63924269e-01 3.81813571e+02 7.77195887e+00 2.06574868e+02 5.25126929e+00 -2.52204447e+01 1.92526913e+02 -16.8775 -13.7626 -3.9403 -0.0015 -0.0008 0.0009 1.4959 14.7449 20.2026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.3653 14.2462 20.1602 24.6779 33.8074 44.4569 53.6250 67.4101 85.6068 98.9579 114.1821 126.5193 145.2798 161.0099 170.9410 189.2095 208.9740 213.7444 223.4098 226.9529 242.1520 260.7668 283.6898 289.8553 326.3593 337.2622 341.6039 355.0001 403.6167 411.6544 420.6958 439.5067 458.4059 469.7514 505.3828 523.0486 541.0028 548.7468 584.4763 631.6589 637.5166 697.9538 714.9550 731.3350 744.5194 754.5201 771.1652 796.2466 801.8075 813.1112 818.5519 823.3672 840.0833 844.9621 850.6671 855.6629 894.7907 927.5624 939.1335 948.9028 955.9947 959.7870 964.4569 975.5983 979.3361 995.0554 1003.7908 1004.5443 1011.3891 1014.9781 1026.3736 1028.8126 1055.8752 1068.7033 1078.6633 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