Gaussian 09 GINC-KIMIK2075 CBGUSER 000189306 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.25039999999973 0 1 AuxInfo=1/0/N:14,15,26,28,27,25,17,21,13,11,20,18,10,16,9,12,8,22,24,23,19,6,7,5,2,4,3,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCC3C3CCC3CCCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s5;s5;s8s10;s11;s7;s7;s9s13;s8;s9;s1s12;s16;s17;s2s19s21;s3s18;s4s20s23;s1;s2;s3;s4;s6;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8698.inp" -scrdir="/scratch/" chk=000189306.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 000189306 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 23 25 25 25 26 26 26 27 27 27 28 28 28 19 25 22 26 23 27 24 28 6 10 11 7 9 29 8 14 15 12 17 16 18 12 30 31 13 32 33 19 16 34 35 36 37 38 39 40 41 20 21 42 23 43 22 24 44 22 45 24 46 47 48 49 50 51 52 53 54 55 56 57 1.3941 1.4545 1.3902 1.4547 1.3919 1.4546 1.3888 1.4546 1.5039 1.4931 1.492 1.582 1.5227 1.1256 1.5346 1.5419 1.5344 1.4035 1.4077 1.4123 1.4019 1.5041 1.1176 1.1133 1.5354 1.1106 1.1114 1.4086 1.5 1.1063 1.1137 1.0947 1.0963 1.0988 1.0931 1.1001 1.0955 1.4013 1.3928 1.0911 1.397 1.0955 1.4069 1.3974 1.0893 1.4009 1.0884 1.4102 1.0966 1.0946 1.0927 1.0933 1.0962 1.0946 1.0948 1.0931 1.096 1.0962 1.0948 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 19 22 23 24 6 6 10 5 5 5 7 7 9 6 6 6 8 8 14 7 7 12 6 6 16 5 5 5 12 12 30 5 5 5 13 13 32 8 8 10 11 11 11 16 16 34 7 7 7 36 36 37 7 7 7 39 39 40 9 9 13 8 8 21 9 9 23 1 1 12 16 16 24 17 17 22 2 2 19 3 3 18 4 4 20 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 10 11 11 7 9 29 9 29 29 8 14 15 14 15 15 12 17 17 16 18 18 12 30 31 30 31 31 13 32 33 32 33 33 10 19 19 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 13 20 20 21 42 42 23 43 43 12 22 22 24 44 44 22 45 45 19 21 21 18 24 24 20 23 23 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 113.5101 113.9299 113.6015 114.1059 109.829 113.8994 111.7289 105.7466 112.0596 110.9139 113.9563 107.5696 106.566 111.3076 109.4184 109.652 106.6831 108.7276 111.0248 122.036 119.0426 118.9206 122.23 119.3373 118.3584 108.1067 108.6543 114.1965 109.3079 110.0335 106.4556 106.5367 113.8188 108.5858 110.6071 110.0491 107.2228 121.5655 119.7537 118.6641 109.6856 110.2102 109.6718 111.7143 109.2124 106.2767 111.6376 111.3816 112.3171 107.2902 107.9065 105.9983 112.335 110.0214 111.5422 107.6744 107.7411 107.3157 120.1666 120.8349 118.9922 121.6795 119.4801 118.8389 121.013 120.9841 117.9955 117.0766 122.3147 120.4414 120.0771 121.0649 118.8572 119.3203 121.4145 119.2651 123.149 116.8415 119.8623 116.7599 123.0358 120.0637 116.7412 123.5677 119.4819 110.5248 102.267 109.3554 111.6293 111.1945 111.5197 109.1113 110.7034 102.2473 111.2142 111.4143 111.7906 102.2671 109.2697 110.602 111.3832 111.7091 111.2522 110.8671 102.2206 109.0207 111.7456 111.2286 111.3969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 19 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 9 9 9 29 29 29 5 5 7 7 29 29 6 6 14 14 15 15 6 6 6 8 8 8 15 15 15 6 6 6 8 8 8 14 14 14 7 7 17 17 7 7 12 12 6 6 18 18 6 6 16 16 5 5 30 30 31 31 5 5 5 32 32 32 33 33 33 8 8 10 10 11 11 34 34 35 35 9 9 13 13 8 8 42 42 9 9 43 43 1 1 12 12 16 16 44 44 17 17 45 45 3 3 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 19 19 25 25 25 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24 12 22 46 47 48 19 21 49 50 51 18 24 52 53 54 20 23 55 56 57 7 9 29 7 9 29 12 30 31 12 30 31 13 32 33 13 32 33 8 14 15 8 14 15 8 14 15 16 18 16 18 16 18 12 17 12 17 12 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 10 19 10 19 21 42 21 42 13 20 13 20 23 43 23 43 8 19 8 19 8 19 16 34 35 16 34 35 16 34 35 1 22 1 22 9 20 9 20 9 20 24 44 24 44 22 45 22 45 3 24 3 24 2 21 2 21 4 23 4 23 2 19 2 19 4 20 4 20 -117.971 66.7164 -55.3427 -174.3017 67.3871 64.6979 -119.7264 68.2722 -54.4356 -173.6531 -117.6633 66.6523 -174.2623 67.6201 -55.1753 -122.9389 62.3564 -53.4317 -172.6573 69.3405 73.5821 -161.7055 -42.7457 -160.2434 -35.531 83.4288 -62.119 179.3557 60.7048 170.4852 51.96 -66.6909 66.2845 -55.8829 -175.2171 -168.5454 69.2872 -50.047 -43.2442 -160.904 77.1023 -166.7678 75.5724 -46.4213 75.331 -42.3289 -164.3225 0.3069 177.119 120.3383 -62.8495 -121.1855 55.6267 7.8626 -171.7971 127.1657 -52.494 -113.0275 67.3128 64.4741 -175.6126 -56.8841 -56.0479 63.8654 -177.4061 -174.36 -54.4467 64.2818 -175.8699 -55.9325 63.0419 -53.9667 65.9707 -175.0548 63.1016 -176.9609 -57.9865 3.2121 -178.2936 -177.1278 1.3666 179.4526 -1.015 -0.2179 179.3146 2.3894 -178.5297 -174.4527 4.6282 179.4184 0.43 -3.6459 177.3657 22.5738 -155.9366 140.6818 -37.8285 -102.7518 78.7379 -60.1794 176.424 59.7585 63.9948 -59.4018 -176.0673 -177.7137 58.8897 -57.7758 -177.2455 -1.8402 1.2924 176.6978 28.1097 -150.988 150.6173 -28.4804 -92.1082 88.7941 -2.1084 178.2266 176.9831 -2.6818 -0.477 179.6148 179.9876 0.0794 -175.661 0.1591 3.3569 179.1769 -8.2516 176.3007 176.5897 1.1421 -176.3964 -1.4643 3.2759 178.208 -175.7144 0.0145 4.1958 179.9247 -7.4438 177.989 177.0088 2.4416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 20979 LenP2D= 64162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.47D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00300 0.00371 0.00743 0.00750 0.00906 0.00941 0.00969 0.00971 0.00996 0.01145 0.01186 0.01364 0.01448 0.01557 0.01638 0.01686 0.01807 0.01881 0.01939 0.01981 0.02001 0.02020 0.02027 0.02077 0.02092 0.02098 0.02110 0.02136 0.02165 0.03076 0.03431 0.03511 0.03924 0.04070 0.04802 0.04963 0.05263 0.05335 0.05555 0.05569 0.05603 0.05689 0.06053 0.06294 0.06370 0.06738 0.07494 0.08406 0.08621 0.08764 0.09554 0.10013 0.10042 0.10048 0.10062 0.10091 0.10577 0.10582 0.10649 0.10656 0.11257 0.13370 0.15035 0.15447 0.15759 0.15982 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16053 0.16128 0.16143 0.16176 0.16233 0.17007 0.17353 0.18087 0.20085 0.20902 0.22366 0.22946 0.23039 0.23102 0.24060 0.24484 0.24817 0.24940 0.24972 0.24995 0.25015 0.25451 0.25821 0.26359 0.26803 0.28032 0.28338 0.28989 0.30440 0.30946 0.31206 0.31280 0.31615 0.31721 0.32071 0.32157 0.32266 0.32409 0.32453 0.32523 0.32712 0.33010 0.33258 0.33708 0.33760 0.34068 0.34080 0.34118 0.34144 0.34188 0.34267 0.34268 0.34278 0.34285 0.34288 0.34358 0.34423 0.34446 0.34466 0.34500 0.34602 0.34899 0.34989 0.35229 0.36772 0.37647 0.37694 0.38694 0.39561 0.40355 0.40716 0.42102 0.42205 0.44045 0.44482 0.44854 0.45259 0.45315 0.45746 0.46226 0.46307 0.47046 0.47687 0.47943 0.49022 RFO step: Lambda=-2.16889914D-07. 1 2 0.00091074 0.00000037 0.00000025 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 2.68476 2.79937 2.67929 2.79897 2.67976 2.79955 2.67568 2.79959 2.80373 2.76688 2.77857 3.00754 2.89488 2.12212 2.93480 2.93494 2.93618 2.68890 2.68527 2.69207 2.67909 2.87293 2.08739 2.12342 2.91045 2.11656 2.09093 2.67980 2.87019 2.08959 2.09260 2.09139 2.08453 2.08327 2.08870 2.08474 2.08983 2.67270 2.66157 2.06781 2.66037 2.06725 2.68076 2.66123 2.07058 2.66299 2.06855 2.69027 2.08765 2.08049 2.09157 2.09160 2.08848 2.08046 2.08030 2.09166 2.08836 2.08809 2.08019 2.09134 1.99733 1.99498 1.99520 1.99811 1.94161 2.06340 2.01759 1.86252 1.96250 1.91747 2.00992 1.84230 1.86480 1.88273 1.92923 1.92108 1.91703 1.90747 1.90612 2.12803 2.09664 2.05848 2.12525 2.09284 2.06378 1.92044 1.91239 1.96230 1.90237 1.91327 1.85118 1.89330 1.97954 1.87906 1.90912 1.92863 1.87414 2.12064 2.09708 2.06506 1.89594 1.93160 1.88905 1.92294 1.94382 1.88051 1.94682 1.94203 1.93137 1.87794 1.89865 1.86412 1.92891 1.91985 1.93092 1.89458 1.88911 1.89965 2.08259 2.08877 2.10905 2.12657 2.09270 2.06384 2.12685 2.11109 2.04483 2.05265 2.11761 2.11110 2.12156 2.10289 2.05870 2.09509 2.12054 2.06755 2.13146 2.07469 2.07654 2.06438 2.13313 2.08539 2.06915 2.13662 2.07467 1.93325 1.84100 1.92359 1.93100 1.91548 1.91850 1.92183 1.93666 1.84119 1.91607 1.91764 1.92935 1.84116 1.92144 1.93738 1.91762 1.92976 1.91540 1.93806 1.84030 1.92022 1.93033 1.91603 1.91776 -2.06359 1.14240 -1.03052 -3.12051 1.09265 1.15979 -2.01598 1.10508 -1.01993 -3.10989 -2.03679 1.13097 -3.09897 1.11624 -1.00815 -2.10374 1.11835 -1.00358 -3.09493 1.12122 1.31408 -2.74940 -0.67501 -2.57289 -0.35319 1.72121 -0.95277 -3.04415 1.18516 2.91318 0.82180 -1.23207 1.00542 -1.11940 3.09285 -2.91291 1.24546 -0.82548 -0.88942 -2.98563 1.19042 -3.08071 1.10627 -1.00086 1.15020 -0.94600 -3.05314 -0.23034 2.85515 1.90828 -1.28941 -2.33533 0.75016 0.26373 -2.88679 2.36760 -0.78291 -1.82475 1.30792 0.97440 3.07168 -1.14191 -1.10110 0.99617 3.06577 3.09043 -1.09548 0.97412 -3.07582 -0.98406 1.11530 -1.01114 1.08062 -3.10321 1.08639 -3.10503 -1.00568 0.06034 -3.11202 -3.07252 0.03832 -3.13459 -0.00629 -0.00158 3.12672 0.11398 -3.10688 -2.97241 0.08992 3.11938 -0.05416 -0.07636 3.03329 0.25572 -2.85566 2.35317 -0.75821 -1.91090 1.26091 -1.05019 3.11977 1.06275 1.11720 -0.99603 -3.05304 -3.10630 1.06366 -0.99336 -3.14110 -0.06365 -0.02930 3.04815 0.52958 -2.53181 2.64812 -0.41326 -1.54932 1.67248 -0.02139 3.12886 3.03971 -0.09322 -0.01093 3.12554 -3.13945 -0.00298 -3.12353 -0.00737 0.04885 -3.11818 -0.05028 3.12552 -3.12533 0.05047 -3.12713 -0.06313 0.00601 3.07001 -3.12177 -0.01326 0.02479 3.13330 -0.03017 -3.09102 3.13789 0.07704 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00008 -0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 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-0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00016 0.00004 0.00004 -0.00019 -0.00004 -0.00009 -0.00008 0.00013 0.00004 -0.00002 -0.00004 -0.00007 -0.00005 0.00001 0.00005 0.00014 -0.00031 -0.00001 0.00012 0.00011 -0.00016 0.00006 -0.00001 0.00002 0.00001 -0.00004 0.00006 -0.00010 0.00002 0.00010 -0.00004 -0.00004 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00005 0.00006 -0.00007 -0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00013 -0.00014 0.00000 -0.00013 -0.00002 0.00016 0.00001 0.00002 -0.00004 -0.00006 -0.00001 0.00007 -0.00001 0.00009 -0.00008 -0.00012 0.00021 -0.00007 -0.00001 -0.00004 0.00005 0.00004 0.00003 -0.00007 0.00013 -0.00014 0.00001 0.00009 -0.00009 0.00000 0.00015 -0.00018 0.00002 0.00011 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00010 0.00001 -0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00003 -0.00007 0.00006 0.00000 -0.00020 -0.00039 0.00073 0.00069 0.00074 0.00053 0.00045 0.00029 0.00031 0.00027 -0.00085 -0.00062 0.00035 0.00036 0.00031 0.00005 0.00012 -0.00006 0.00003 0.00000 -0.00010 -0.00002 -0.00007 -0.00038 -0.00031 -0.00035 -0.00005 -0.00010 -0.00003 0.00023 0.00019 0.00026 0.00020 0.00019 0.00020 -0.00008 -0.00010 -0.00008 0.00028 0.00063 0.00036 0.00016 0.00051 0.00024 0.00029 0.00063 0.00036 0.00015 0.00042 0.00032 0.00060 0.00017 0.00045 -0.00037 0.00030 -0.00049 0.00018 -0.00054 0.00013 -0.00128 -0.00131 -0.00129 -0.00112 -0.00115 -0.00114 -0.00100 -0.00103 -0.00101 0.00025 0.00008 0.00019 0.00034 0.00017 0.00028 0.00003 -0.00014 -0.00004 0.00019 0.00032 -0.00047 -0.00033 -0.00028 -0.00026 0.00037 0.00039 0.00015 0.00006 -0.00013 -0.00022 -0.00017 0.00004 0.00010 0.00031 0.00006 -0.00007 0.00013 -0.00001 0.00015 0.00002 0.00006 0.00004 0.00003 0.00004 0.00001 0.00000 0.00009 0.00007 0.00006 -0.00021 -0.00001 -0.00008 0.00013 -0.00022 -0.00014 -0.00014 -0.00005 -0.00016 -0.00007 0.00007 0.00019 -0.00002 0.00010 -0.00005 -0.00018 -0.00007 -0.00020 0.00039 0.00017 0.00019 -0.00003 0.00044 0.00052 0.00024 0.00033 0.00028 0.00021 0.00016 0.00009 -0.00022 -0.00030 -0.00010 -0.00018 -0.00061 -0.00054 -0.00038 -0.00032 2.68466 2.79932 2.67931 2.79891 2.67966 2.79946 2.67569 2.79952 2.80372 2.76699 2.77871 3.00748 2.89490 2.12218 2.93469 2.93492 2.93617 2.68884 2.68523 2.69206 2.67904 2.87295 2.08739 2.12345 2.91046 2.11655 2.09092 2.67984 2.87023 2.08959 2.09257 2.09132 2.08455 2.08326 2.08868 2.08475 2.08977 2.67269 2.66152 2.06783 2.66039 2.06723 2.68080 2.66118 2.07058 2.66298 2.06854 2.69025 2.08762 2.08048 2.09155 2.09159 2.08847 2.08045 2.08029 2.09166 2.08834 2.08809 2.08019 2.09133 1.99749 1.99501 1.99523 1.99793 1.94158 2.06331 2.01751 1.86265 1.96253 1.91745 2.00989 1.84223 1.86475 1.88274 1.92928 1.92121 1.91672 1.90746 1.90624 2.12814 2.09648 2.05854 2.12524 2.09286 2.06378 1.92040 1.91245 1.96220 1.90240 1.91336 1.85114 1.89326 1.97952 1.87905 1.90917 1.92865 1.87415 2.12061 2.09710 2.06508 1.89599 1.93166 1.88898 1.92290 1.94380 1.88052 1.94679 1.94202 1.93137 1.87793 1.89868 1.86413 1.92904 1.91971 1.93092 1.89445 1.88909 1.89981 2.08260 2.08879 2.10902 2.12652 2.09268 2.06391 2.12684 2.11118 2.04475 2.05252 2.11782 2.11103 2.12155 2.10286 2.05875 2.09513 2.12056 2.06748 2.13159 2.07455 2.07655 2.06446 2.13303 2.08539 2.06930 2.13644 2.07469 1.93335 1.84099 1.92354 1.93099 1.91546 1.91848 1.92182 1.93677 1.84120 1.91601 1.91761 1.92933 1.84117 1.92145 1.93735 1.91761 1.92973 1.91545 1.93801 1.84033 1.92025 1.93025 1.91609 1.91776 -2.06379 1.14201 -1.02979 -3.11982 1.09339 1.16032 -2.01553 1.10538 -1.01962 -3.10962 -2.03764 1.13034 -3.09862 1.11659 -1.00784 -2.10368 1.11848 -1.00365 -3.09490 1.12122 1.31399 -2.74943 -0.67508 -2.57327 -0.35350 1.72085 -0.95283 -3.04425 1.18514 2.91341 0.82199 -1.23181 1.00562 -1.11921 3.09305 -2.91299 1.24536 -0.82557 -0.88914 -2.98500 1.19078 -3.08055 1.10678 -1.00063 1.15048 -0.94537 -3.05278 -0.23019 2.85557 1.90860 -1.28882 -2.33516 0.75061 0.26336 -2.88649 2.36711 -0.78274 -1.82529 1.30805 0.97313 3.07037 -1.14320 -1.10222 0.99502 3.06464 3.08944 -1.09651 0.97311 -3.07556 -0.98397 1.11548 -1.01080 1.08080 -3.10293 1.08642 -3.10517 -1.00571 0.06052 -3.11169 -3.07298 0.03798 -3.13487 -0.00655 -0.00121 3.12711 0.11413 -3.10682 -2.97254 0.08970 3.11921 -0.05412 -0.07626 3.03360 0.25578 -2.85573 2.35329 -0.75822 -1.91075 1.26092 -1.05013 3.11981 1.06278 1.11724 -0.99601 -3.05304 -3.10621 1.06373 -0.99330 -3.14130 -0.06365 -0.02937 3.04828 0.52935 -2.53194 2.64799 -0.41331 -1.54947 1.67241 -0.02133 3.12905 3.03969 -0.09312 -0.01099 3.12536 -3.13952 -0.00317 -3.12315 -0.00720 0.04903 -3.11821 -0.04985 3.12604 -3.12509 0.05080 -3.12685 -0.06292 0.00618 3.07010 -3.12199 -0.01356 0.02469 3.13312 -0.03078 -3.09157 3.13751 0.07672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.004776 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.750375e-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 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 23 25 25 25 26 26 26 27 27 27 28 28 28 19 25 22 26 23 27 24 28 6 10 11 7 9 29 8 14 15 12 17 16 18 12 30 31 13 32 33 19 16 34 35 36 37 38 39 40 41 20 21 42 23 43 22 24 44 22 45 24 46 47 48 49 50 51 52 53 54 55 56 57 1.4207 1.4814 1.4178 1.4812 1.4181 1.4815 1.4159 1.4815 1.4837 1.4642 1.4704 1.5915 1.5319 1.123 1.553 1.5531 1.5538 1.4229 1.421 1.4246 1.4177 1.5203 1.1046 1.1237 1.5401 1.12 1.1065 1.4181 1.5188 1.1058 1.1074 1.1067 1.1031 1.1024 1.1053 1.1032 1.1059 1.4143 1.4084 1.0942 1.4078 1.0939 1.4186 1.4083 1.0957 1.4092 1.0946 1.4236 1.1047 1.101 1.1068 1.1068 1.1052 1.1009 1.1008 1.1069 1.1051 1.105 1.1008 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 19 22 23 24 6 6 10 5 5 5 7 7 9 6 6 6 8 8 14 7 7 12 6 6 16 5 5 5 12 12 30 5 5 5 13 13 32 8 8 10 11 11 11 16 16 34 7 7 7 36 36 37 7 7 7 39 39 40 9 9 13 8 8 21 9 9 23 1 1 12 16 16 24 17 17 22 2 2 19 3 3 18 4 4 20 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 10 11 11 7 9 29 9 29 29 8 14 15 14 15 15 12 17 17 16 18 18 12 30 31 30 31 31 13 32 33 32 33 33 10 19 19 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 13 20 20 21 42 42 23 43 43 12 22 22 24 44 44 22 45 45 19 21 21 18 24 24 20 23 23 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 114.4385 114.3037 114.3165 114.4834 111.2463 118.2243 115.5995 106.7144 112.4428 109.8627 115.1601 105.556 106.8451 107.8726 110.5369 110.0696 109.8377 109.2898 109.2128 121.9271 120.1289 117.9421 121.7679 119.9109 118.2458 110.0331 109.572 112.4316 108.9979 109.6221 106.0648 108.478 113.4196 107.6623 109.3846 110.5023 107.3802 121.5039 120.1539 118.3194 108.6291 110.6724 108.2344 110.1761 111.3728 107.7451 111.5443 111.2698 110.6591 107.5979 108.7849 106.8063 110.5182 109.9992 110.6335 108.5515 108.2379 108.842 119.3234 119.6779 120.8398 121.8438 119.9026 118.2494 121.8595 120.9567 117.1599 117.6079 121.33 120.9571 121.5564 120.4869 117.9549 120.0399 121.4978 118.4616 122.1235 118.8712 118.9769 118.28 122.2192 119.484 118.5535 122.4193 118.8701 110.7668 105.4815 110.2133 110.6381 109.7489 109.9217 110.1126 110.9627 105.4923 109.7829 109.8725 110.5436 105.4905 110.0902 111.0039 109.8718 110.5672 109.7445 111.0425 105.4414 110.0204 110.5995 109.7805 109.8798 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 19 19 19 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 9 9 9 29 29 29 5 5 7 7 29 29 6 6 14 14 15 15 6 6 6 8 8 8 15 15 15 6 6 6 8 8 8 14 14 14 7 7 17 17 7 7 12 12 6 6 18 18 6 6 16 16 5 5 30 30 31 31 5 5 5 32 32 32 33 33 33 8 8 10 10 11 11 34 34 35 35 9 9 13 13 8 8 42 42 9 9 43 43 1 1 12 12 16 16 44 44 17 17 45 45 3 3 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 19 19 25 25 25 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 12 22 46 47 48 19 21 49 50 51 18 24 52 53 54 20 23 55 56 57 7 9 29 7 9 29 12 30 31 12 30 31 13 32 33 13 32 33 8 14 15 8 14 15 8 14 15 16 18 16 18 16 18 12 17 12 17 12 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 10 19 10 19 21 42 21 42 13 20 13 20 23 43 23 43 8 19 8 19 8 19 16 34 35 16 34 35 16 34 35 1 22 1 22 9 20 9 20 9 20 24 44 24 44 22 45 22 45 3 24 3 24 2 21 2 21 4 23 4 23 2 19 2 19 4 20 4 -118.2349 65.4547 -59.0447 -178.792 62.6043 66.4512 -115.507 63.3165 -58.4379 -178.1838 -116.6997 64.7996 -177.558 63.9556 -57.7627 -120.5353 64.077 -57.501 -177.3263 64.2413 75.2914 -157.5292 -38.6752 -147.4155 -20.2361 98.6179 -54.59 -174.417 67.9049 166.9127 47.0857 -70.5924 57.6063 -64.1367 177.2072 -166.8976 71.3595 -47.2966 -50.9602 -171.0637 68.2062 -176.5116 63.3849 -57.3452 65.9015 -54.202 -174.9321 -13.1974 163.5882 109.3365 -73.8779 -133.8047 42.9809 15.1107 -165.4008 135.6538 -44.8577 -104.5504 74.9381 55.8293 175.9944 -65.4264 -63.0885 57.0765 175.6558 177.0687 -62.7663 55.813 -176.2314 -56.3822 63.9017 -57.9341 61.9151 -177.801 62.2458 -177.9051 -57.6211 3.4571 -178.3054 -176.0422 2.1953 -179.5989 -0.3605 -0.0903 179.1481 6.5306 -178.0109 -170.3066 5.1519 178.7272 -3.1031 -4.375 173.7948 14.6516 -163.6172 134.8265 -43.4423 -109.4866 72.2446 -60.1715 178.7495 60.8912 64.0108 -57.0682 -174.9265 -177.978 60.943 -56.9153 -179.9716 -3.6467 -1.6786 174.6463 30.3426 -145.0618 151.7264 -23.678 -88.7693 95.8263 -1.2256 179.2707 174.1627 -5.341 -0.6264 179.08 -179.877 -0.1705 -178.9653 -0.4225 2.7987 -178.6585 -2.8811 179.0791 -179.0683 2.8919 -179.1712 -3.6169 0.3445 175.8989 -178.8642 -0.7599 1.4205 179.5248 -1.7289 -177.1026 179.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25039999999973 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0.12246 -0.03975 0.40664 0.01157 -0.12827 0.09767 -0.00685 0.15402 0.06176 -0.02094 0.02159 -0.72006 -0.43040 0.83936 -0.04281 -0.10955 -0.11967 0.00224 0.39611 -1.23565 -0.90130 0.05411 -0.00729 -0.37570 -0.26514 -0.28036 -0.40523 0.35565 0.44324 -0.23075 -0.30631 0.27726 -0.67196 -0.62114 -0.11305 0.02089 -0.00563 -0.06329 -0.09817 0.04040 0.00143 0.13740 -0.05107 -0.11163 -0.00565 -0.10380 0.02252 0.00542 0.01300 -0.19966 -0.07193 -0.04595 -0.04129 0.00161 -0.00239 0.11986 0.01089 0.08161 0.07212 -0.11002 -0.01066 0.00217 -0.00047 0.04478 -0.00538 0.00076 0.00638 -0.01345 0.00371 0.00475 0.02750 -0.00879 0.01065 -0.00728 -0.02654 -0.00258 0.00257 0.00361 -0.02189 0.01278 -0.00354 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 1 -0.3115 -0.8337 0.9256 1.2841 -148.9380 -163.5623 -159.3353 -11.5376 0.6324 -2.1554 8.3406 -6.2838 -2.0568 -11.5376 0.6324 -2.1554 -13.5813 -15.8540 21.4261 6.8213 -2.4300 -9.1642 -6.4570 -1.1722 -3.4455 -28.5435 -13716.3211 -2203.3395 -986.9998 -624.6739 -138.8911 204.8975 -2.7669 -54.0767 13.6674 -2984.9792 -2466.9632 -534.0047 -40.6901 -27.8556 -3.0689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25039999999973 AuxInfo=1/0/N:14,15,26,28,27,25,17,21,13,11,20,18,10,16,9,12,8,22,24,23,19,6,7,5,2,4,3,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCC3C3CCC3CCCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s5;s5;s8s10;s11;s7;s7;s9s13;s8;s9;s1s12;s16;s17;s2s19s21;s3s18;s4s20s23;s1;s2;s3;s4;s6;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4593907 0.0785965 0.0746659 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 20879 LenP2D= 63748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.73D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 312 313 313 316 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1247.35043517149 -1247.47164925503 -0.121214083540 -1247.69592396063 -0.224274705592 -1247.22939835054 0.466525610086 -1247.71792007149 -0.488521720947 -1247.76827864571 -0.050358574227 -1247.76867643693 -0.000397791214 -1247.76869757697 -0.000021140042 -1247.76870163541 -0.000004058445 -1247.76905134431 -0.000349708894 -1247.76907568158 -0.000024337266 -1247.76907530370 0.000000377879 -1247.76907576462 -0.000000460919 -1247.76907577263 -0.000000008013 -1247.76907577340 -0.000000000774 -1247.76907577351 -0.000000000109 -1247.76907577351 0.000000000001 -1247.76907577 17 1.242824254367e+03 -8.335707224782e+03 3.132368052483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 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. -1.22550687e-01 -3.27993096e-01 3.64167144e-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 57 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.000409727 -0.007321212 -0.006243233 0.006767635 0.004146293 0.007556356 -0.000962157 0.009682306 -0.004622931 -0.007255896 -0.005737041 0.005994031 0.000892271 -0.008526131 0.019504139 0.010994192 -0.005572510 -0.004881515 -0.002378903 0.002619209 0.005224657 -0.007608506 -0.003006107 0.000782322 0.006435775 -0.002370556 0.003567801 -0.004566744 -0.007004305 -0.016035231 0.004524972 0.002425697 -0.013277454 0.004651612 -0.001544821 0.001590032 0.006244184 -0.009333799 -0.005713567 -0.005756266 0.008331616 -0.001270276 -0.004358849 -0.004735131 -0.006544301 0.001709260 -0.005850570 -0.004237802 -0.004679969 0.007096754 -0.003906826 -0.000651898 0.003027467 0.001879677 -0.009051678 0.005080466 -0.007114134 0.002126586 0.003108141 0.003599128 -0.000586944 0.001896579 0.000075051 -0.004275731 0.008860307 0.002221794 0.009605132 0.001793009 -0.003872203 0.004131452 -0.008672833 0.000686290 0.005491634 -0.009345979 -0.001275467 0.009498473 0.000960348 0.004369193 -0.005272263 0.009387545 -0.001182832 -0.010413008 -0.002067613 0.002027974 0.003166189 -0.001107893 -0.001664455 -0.004142675 0.006858457 0.002773071 -0.004290355 -0.000976542 0.004186939 -0.001669997 0.000957120 0.004175699 -0.000219191 0.004059909 0.000741197 -0.002313430 0.001109583 0.001233521 0.003124923 -0.001850937 0.004167699 0.003006090 -0.001346779 0.006927199 0.002484943 0.003490081 -0.002078228 0.003866136 0.003384970 -0.003209686 0.004412015 0.005863738 -0.001872649 0.001667702 -0.002922928 -0.000577476 -0.006092133 0.002320519 0.000328662 -0.000433336 0.002168696 -0.001056545 -0.007784239 -0.006061203 0.001366799 -0.002039631 -0.002884110 -0.000737444 0.003353160 0.002186822 -0.000342871 0.004448935 0.002941056 0.002976052 0.005377923 -0.002146935 0.008049355 -0.002167984 0.001577698 0.009131249 0.000978102 -0.001160787 -0.009087686 0.000369623 -0.006063957 -0.001801248 0.006639867 -0.005371830 -0.004903156 -0.006978888 0.000415489 0.006863296 0.000588057 -0.002762374 0.008799195 -0.005220564 -0.004161216 0.001667323 -0.000504827 0.005965811 -0.000873745 -0.005929935 0.005563458 -0.005332649 0.000639426 0.002626954 -0.008750091 0.019504139 0.005253857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.78950280234 -1247.78951038600 -0.000007583657 -1247.78951022153 0.000000164473 -1247.78951046356 -0.000000242032 -1247.78951047452 -0.000000010964 -1247.78951047702 -0.000000002496 -1247.78951047703 -0.000000000012 -1247.78951047702 0.000000000013 -1247.78951048 8 1.241618402308e+03 -8.280611027299e+03 3.105605755146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777860 -18.777509 -18.777115 -18.774741 -13.982884 -9.954896 -9.953879 -9.951233 -9.950755 -9.937942 -9.937441 -9.937377 -9.935665 -9.930275 -9.918895 -9.918662 -9.914979 -9.910341 -9.909963 -9.908824 -9.905966 -9.900165 -9.899451 -9.898191 -9.895996 -9.895350 -9.875888 -9.868207 -0.959079 -0.957925 -0.939471 -0.937628 -0.850379 -0.778787 -0.771630 -0.732035 -0.713349 -0.691390 -0.683439 -0.665744 -0.660675 -0.636110 -0.624881 -0.622781 -0.608275 -0.606399 -0.603360 -0.576635 -0.552772 -0.547969 -0.531822 -0.520821 -0.498178 -0.475903 -0.464828 -0.459537 -0.447586 -0.444302 -0.438429 -0.429369 -0.417331 -0.411699 -0.407897 -0.405453 -0.402889 -0.397303 -0.394794 -0.392072 -0.386530 -0.383695 -0.377228 -0.375264 -0.373434 -0.370053 -0.367703 -0.366463 -0.358262 -0.350248 -0.341307 -0.337089 -0.331165 -0.327568 -0.320583 -0.319821 -0.311898 -0.306770 -0.298385 -0.295331 -0.290868 -0.289562 -0.282105 -0.272661 -0.269844 -0.269231 -0.243512 -0.241307 -0.223600 -0.217302 -0.203245 -0.200194 -0.192705 -0.191174 -0.156033 -0.036044 -0.029694 -0.029234 -0.025252 0.033484 0.035467 0.058835 0.059269 0.078078 0.084102 0.089138 0.093293 0.101133 0.104989 0.106606 0.113334 0.117022 0.120578 0.122254 0.124814 0.128435 0.132017 0.136662 0.142791 0.147757 0.150548 0.151805 0.156734 0.158760 0.161253 0.164423 0.167742 0.167926 0.168670 0.170205 0.174395 0.177207 0.180183 0.181815 0.186113 0.187868 0.189080 0.191096 0.195430 0.199428 0.201142 0.206312 0.215614 0.217316 0.219076 0.226508 0.228830 0.232913 0.236570 0.240347 0.244089 0.247488 0.252692 0.256579 0.262504 0.266213 0.271933 0.279661 0.283733 0.286639 0.293264 0.295272 0.300569 0.304331 0.307630 0.311045 0.313645 0.323697 0.327874 0.331413 0.337458 0.341965 0.347883 0.350124 0.361503 0.364495 0.368443 0.369783 0.379930 0.385491 0.389835 0.393519 0.397223 0.404633 0.409042 0.413617 0.417035 0.421942 0.429009 0.431989 0.438074 0.441889 0.446149 0.453798 0.457495 0.468377 0.469487 0.473877 0.486109 0.494883 0.496531 0.503494 0.505638 0.520753 0.522481 0.523872 0.530257 0.546407 0.563079 0.574807 0.586747 0.588242 0.596192 0.606866 0.612955 0.618147 0.622553 0.626957 0.634973 0.641791 0.655169 0.664532 0.667798 0.705231 0.708368 0.731898 0.753733 0.761268 0.765261 0.790950 0.798439 0.821976 0.832184 0.840300 0.844096 0.852528 0.861095 0.864412 0.872716 0.876060 0.887988 0.891089 0.909490 0.912683 0.924979 0.928932 0.933926 0.950607 0.959492 0.966029 0.968678 0.978653 0.990359 0.999528 1.004683 1.023312 1.029355 1.039334 1.046817 1.058585 1.073910 1.078185 1.084151 1.086172 1.095816 1.101168 1.112768 1.118515 1.129094 1.134347 1.139406 1.141694 1.143114 1.149989 1.155242 1.162126 1.169889 1.182988 1.185640 1.194810 1.199398 1.207618 1.209056 1.220725 1.240695 1.257850 1.273844 1.285633 1.322255 1.332364 1.351302 1.389155 1.412661 1.451366 1.465442 1.490609 1.562650 1.665185 1.732286 1.733335 1.773430 1.775082 22.311121 22.391990 22.516717 22.518679 22.536329 22.539382 22.542659 22.585710 22.587167 22.601831 22.611938 22.628596 22.648310 22.667692 22.676427 22.698448 22.705027 22.725137 22.742035 22.751243 22.774710 22.823533 22.832020 31.583126 41.556576 41.556891 41.572546 41.574988 29.117541 29.117590 29.117575 29.117626 22.047712 15.955370 15.955137 15.954256 15.955247 15.958515 15.958503 15.958544 15.958570 15.957886 15.956454 15.958437 15.958907 15.953558 15.953834 15.952649 15.953938 15.952565 15.952974 15.953868 15.954026 15.955723 15.955558 15.955671 2.435919 2.430786 2.618004 2.614727 1.661630 1.531895 1.578277 1.449255 1.543554 1.622092 1.689106 1.661691 1.612960 1.599367 1.582483 1.595813 1.494494 1.614488 1.534379 1.600210 1.548057 1.491084 1.558137 1.559775 1.613403 1.533455 1.458166 1.530664 1.374349 1.381714 1.273380 1.613065 1.342920 1.290289 1.246154 1.304193 1.154981 1.142866 1.254332 1.282427 1.204599 1.318508 1.196994 1.187852 1.241088 1.248676 1.291926 1.158091 1.277862 1.322039 1.219153 1.228480 1.223108 1.191805 1.408697 1.193387 1.268699 1.411596 1.602915 1.748153 1.600936 1.405605 1.592957 1.723059 1.625139 1.730815 1.964221 1.932571 1.722965 1.888500 1.905566 1.749209 1.716047 1.690824 1.694388 1.486301 1.564515 1.650217 1.579306 1.958870 1.954317 1.912851 1.909055 1.462212 1.394888 1.443641 1.365683 1.251883 1.459593 1.311916 1.307224 1.543402 1.322295 1.182620 1.241414 1.321532 1.181510 1.275222 1.338674 1.305884 1.343619 1.425414 1.071072 1.143654 1.186373 1.238388 1.498349 1.227125 1.219720 1.475021 1.184907 1.566455 1.199051 1.346054 1.339836 1.777074 1.474566 1.390996 1.447989 1.309800 1.465793 1.512856 1.467874 1.543647 2.079109 1.684503 1.436784 1.363341 1.437046 1.331716 1.386003 1.621779 1.543146 1.499336 1.699325 1.588915 1.499605 1.407733 1.696198 1.715222 1.641542 1.720354 1.655949 1.909816 1.935936 1.958236 2.011799 1.976989 1.645608 1.852196 1.629062 1.774648 1.631792 1.907940 1.705354 1.862304 1.841317 1.968940 1.747313 1.751332 1.941030 2.246566 2.093745 2.067440 2.460618 2.093266 1.853156 2.281827 1.907486 2.043295 2.056706 2.110642 2.449622 1.804676 2.091635 1.966355 2.213259 2.208579 1.687733 2.135348 1.929710 1.935375 1.943770 1.841542 1.958522 1.989882 2.005249 1.872954 2.059548 1.885922 2.268788 2.084249 2.100730 2.424009 2.425525 2.863626 2.217297 2.280917 2.418151 2.660923 2.110992 2.490953 2.324141 2.285759 2.389729 2.528139 2.281173 2.173851 2.447340 2.327506 2.280609 2.586063 2.692103 2.559454 2.558807 2.665374 2.628720 2.635322 2.665027 2.710514 2.973951 2.951529 2.749871 2.710501 2.926699 2.844418 2.840029 2.781767 2.752594 2.687828 2.757803 2.856741 2.698144 2.901059 2.794974 2.852414 2.860276 2.970072 2.811099 2.765116 2.669995 2.904248 2.660999 2.752838 2.707292 2.800964 2.773002 2.742129 2.722115 2.639553 2.759832 2.732715 2.706159 2.798364 2.781525 2.693868 2.809719 2.706781 2.716231 2.742289 2.771524 2.722863 2.819952 2.871776 2.824565 2.762392 3.078884 2.821625 3.151994 2.749052 2.903268 3.034177 3.032379 3.076626 2.948602 3.426633 3.261795 3.867117 5.400384 5.415549 5.393163 5.391196 57.406868 57.406539 57.391771 57.391431 57.396828 57.392504 57.406806 57.407148 57.410873 57.408137 57.405772 57.397899 57.399540 57.401982 57.396035 57.401332 57.403824 57.395336 57.400103 57.397701 57.397716 57.390323 57.390218 80.072313 105.842559 105.842520 105.839827 105.839717 1.241618402308D+03 PT10590.700S 2017-10-24T15:39:16.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S 1.13227 0.85946 0.93628 0.91074 1.23529 1.10945 1.10656 0.36277 0.34711 0.29897 1.13228 0.85944 0.93838 0.90786 1.00423 1.21777 1.22736 0.21283 0.37450 0.41600 1.13228 0.85944 0.93824 0.91003 1.15396 1.12402 1.17087 0.29066 0.36746 0.34283 1.13228 0.85944 0.93867 0.90697 1.02544 1.18266 1.24145 0.23221 0.36064 0.40794 1.15948 0.83071 0.83130 0.81629 0.90150 0.89511 1.18929 0.08150 0.07628 0.36822 1.17437 0.81387 0.72170 0.67075 0.86414 0.82122 0.90291 0.02698 0.01073 0.18235 1.17435 0.81374 0.72379 0.56822 0.85507 0.85566 0.86945 0.04772 -0.00667 -0.07499 1.17434 0.81369 0.75038 0.42756 0.90596 0.90223 0.79505 -0.16323 -0.20959 0.11416 1.17430 0.81375 0.74711 0.43682 0.90105 0.89723 0.81734 -0.09711 -0.08360 0.07716 1.17429 0.81405 0.72925 0.67250 0.81500 0.92486 0.91105 0.08953 0.18023 0.21341 1.17433 0.81418 0.73096 0.63576 0.88251 0.82950 0.91741 0.11561 0.11306 0.18295 1.17431 0.81366 0.75096 0.43149 0.91268 0.90352 0.80131 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0.81426 0.74871 0.68729 0.89239 0.98681 0.76945 0.16308 0.20425 0.09612 1.17433 0.81427 0.74860 0.68808 0.90674 0.86206 0.88086 0.16858 0.13810 0.15749 1.17433 0.81426 0.74877 0.68819 0.83975 0.97874 0.83067 0.13859 0.20004 0.12614 1.17433 0.81427 0.74863 0.68981 0.91929 0.84414 0.88665 0.17989 0.12732 0.15640 0.51070 0.28998 0.50686 0.23212 0.51324 0.28195 0.51470 0.28540 0.51434 0.26997 0.51374 0.27018 0.50731 0.25909 0.51501 0.25955 0.51672 0.26432 0.51880 0.26018 0.51788 0.25915 0.50973 0.24321 0.51503 0.24763 0.52032 0.24363 0.51494 0.24640 0.51508 0.21805 0.51503 0.23256 0.51330 0.22801 0.51740 0.25559 0.51894 0.26009 0.51838 0.25726 0.51373 0.23107 0.51736 0.25721 0.51714 0.25487 0.51841 0.25766 0.51434 0.23261 0.51333 0.22893 0.51717 0.25600 0.51831 0.25738 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 57 O O O O N C C C C C C C C C C C C C C C C 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0.27966 0.28373 0.28664 0.29326 0.29527 0.30057 0.30433 0.30763 0.31105 0.31365 0.32370 0.32787 0.33141 0.33746 0.34197 0.34788 0.35012 0.36150 0.36450 0.36844 0.36978 0.37993 0.38549 0.38984 0.39352 0.39722 0.40463 0.40904 0.41362 0.41704 0.42194 0.42901 0.43199 0.43807 0.44189 0.44615 0.45380 0.45750 0.46838 0.46949 0.47388 0.48611 0.49488 0.49653 0.50349 0.50564 0.52075 0.52248 0.52387 0.53026 0.54641 0.56308 0.57481 0.58675 0.58824 0.59619 0.60687 0.61295 0.61815 0.62255 0.62696 0.63497 0.64179 0.65517 0.66453 0.66780 0.70523 0.70837 0.73190 0.75373 0.76127 0.76526 0.79095 0.79844 0.82198 0.83218 0.84030 0.84410 0.85253 0.86110 0.86441 0.87272 0.87606 0.88799 0.89109 0.90949 0.91268 0.92498 0.92893 0.93393 0.95061 0.95949 0.96603 0.96868 0.97865 0.99036 0.99953 1.00468 1.02331 1.02936 1.03933 1.04682 1.05859 1.07391 1.07818 1.08415 1.08617 1.09582 1.10117 1.11277 1.11852 1.12909 1.13435 1.13941 1.14169 1.14311 1.14999 1.15524 1.16213 1.16989 1.18299 1.18564 1.19481 1.19940 1.20762 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0.45021 0.91384 0.87060 0.80473 -0.14502 -0.08236 0.09402 1.17434 0.81399 0.74833 0.55184 0.91522 0.91275 0.79739 0.10612 0.15988 0.25387 1.17433 0.81390 0.74650 0.57887 0.91140 0.88376 0.83925 0.13521 0.24856 0.24488 1.17438 0.81377 0.75844 0.38612 0.92140 0.78810 0.83964 0.02854 0.05045 0.20062 1.17434 0.81394 0.74573 0.58539 0.92149 0.88792 0.82377 0.14691 0.25544 0.24797 1.17436 0.81402 0.74759 0.56582 0.92926 0.90287 0.79351 0.08647 0.15282 0.23483 1.17440 0.81389 0.76280 0.35543 0.75962 0.93950 0.84650 -0.01435 0.00080 0.17564 1.17439 0.81388 0.75971 0.36883 0.90296 0.80967 0.83305 -0.02788 0.05304 0.14024 1.17441 0.81390 0.76264 0.36423 0.76257 0.91819 0.86173 -0.03410 0.04858 0.13180 1.17438 0.81430 0.74652 0.69461 0.91363 0.97753 0.73378 0.17937 0.20828 0.08624 1.17438 0.81431 0.74642 0.69424 0.89852 0.85131 0.87566 0.17073 0.14194 0.16138 1.17438 0.81431 0.74640 0.69553 0.85946 0.94900 0.81732 0.15459 0.19594 0.12418 1.17438 0.81431 0.74655 0.69572 0.91337 0.80930 0.90327 0.18284 0.12101 0.16919 0.51273 0.27211 0.51237 0.23129 0.50959 0.28909 0.51207 0.29302 0.51638 0.26486 0.51321 0.26821 0.50997 0.25992 0.51094 0.27634 0.51435 0.26756 0.51311 0.22986 0.51224 0.27397 0.50823 0.24879 0.51122 0.26547 0.51817 0.25261 0.51381 0.20856 0.51233 0.22769 0.51216 0.24115 0.50936 0.23289 0.51437 0.25879 0.51299 0.26815 0.51281 0.26555 0.50989 0.23882 0.51431 0.25907 0.51423 0.25757 0.51281 0.26636 0.50976 0.23781 0.50961 0.23639 0.51423 0.25787 0.51277 0.26533 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 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.309185 -0.301656 -0.300447 -0.300534 -0.144291 -0.223852 0.182923 0.457090 0.340580 -0.508273 -0.398040 0.090816 -0.584627 -0.780320 -0.760966 0.356807 -0.433721 -0.576650 0.038539 -0.602878 -0.401551 0.185783 0.172106 0.196047 -0.528644 -0.528901 -0.531116 -0.529948 0.215159 0.256348 0.201321 0.194907 0.218765 0.218579 0.230111 0.212719 0.218088 0.257031 0.213798 0.242981 0.223313 0.229227 0.277621 0.259981 0.246694 0.257746 0.226847 0.218860 0.221634 0.251288 0.226620 0.228204 0.220830 0.252437 0.254002 0.227893 0.221901 0.00000 -1.18058688e-01 -3.58055671e-01 2.25931409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3001 -0.9101 0.5743 1.1172 -150.3608 -164.5316 -157.9794 -10.5336 -0.4555 -2.7862 7.2631 -6.9077 -0.3554 -10.5336 -0.4555 -2.7862 -14.9779 -19.6626 28.3288 8.6664 -4.3125 -5.1130 -9.4984 -4.4917 -12.6134 -23.5181 -13847.1076 -2091.7265 -1213.8455 -652.2826 -166.5376 202.2621 -2.5496 -33.3323 15.7885 -3015.4275 -2489.1974 -547.2634 -74.0908 -3.0754 -23.7154 0 -1247.7895105 7.897E-9 1.699E-5 5.3999597,-5.1356955,-0.2642642,-7.8314625,-0.3386308,-2.0714612 C01 [X(C23H29N1O4)] -0.1180587 -0.3580557 0.2259314 @ -0.000067009 0.000024858 0.000047047 0.000025285 0.000014008 -0.000037405 -0.000014764 -0.000025134 -0.000011736 -0.000042580 0.000017248 0.000044130 -0.000007278 0.000018674 -0.000002623 0.000014185 0.000001570 -0.000020544 -0.000040558 -0.000029905 0.000005516 -0.000004279 -0.000018914 -0.000037195 -0.000015557 0.000004781 0.000021920 0.000032646 -0.000017018 0.000026473 -0.000028198 -0.000043244 0.000012995 -0.000004185 0.000020290 -0.000008110 0.000011077 -0.000012347 -0.000004212 0.000041960 0.000013196 0.000003332 -0.000015750 0.000017857 -0.000022867 -0.000004673 0.000019900 -0.000000533 -0.000023639 -0.000001688 0.000016978 0.000027656 -0.000014065 0.000002117 0.000044932 -0.000027569 -0.000012132 -0.000001882 0.000019318 -0.000006229 -0.000008564 0.000003437 0.000017219 -0.000029164 0.000006156 0.000000153 -0.000029902 0.000018769 0.000020797 0.000030120 -0.000005618 -0.000030272 0.000013136 -0.000002308 -0.000005490 -0.000000782 0.000007692 0.000007950 0.000016006 -0.000001747 -0.000032043 0.000040416 -0.000010212 -0.000004779 0.000003523 0.000004123 0.000012178 0.000001673 0.000001702 0.000008221 -0.000013632 -0.000007151 -0.000000370 0.000004777 0.000005675 -0.000005075 0.000000195 0.000003002 0.000002009 -0.000006203 0.000001936 0.000004847 0.000001502 -0.000004030 0.000011787 -0.000001377 -0.000004558 -0.000014149 0.000030139 0.000003723 0.000004548 0.000001389 -0.000017895 -0.000005777 -0.000002559 -0.000012639 -0.000012066 0.000020504 0.000002822 0.000006352 0.000023136 0.000008272 0.000006786 -0.000018893 0.000011453 -0.000003920 -0.000003212 0.000005480 -0.000006584 0.000004906 -0.000000370 0.000001520 0.000003102 -0.000006965 -0.000002831 -0.000011220 -0.000005080 0.000016598 -0.000000825 0.000001092 0.000002698 0.000003713 -0.000005152 -0.000006973 0.000001963 -0.000006824 0.000008759 0.000007624 0.000002417 -0.000013828 0.000001511 -0.000004124 -0.000002195 -0.000003035 0.000002410 -0.000004863 0.000000604 0.000011116 -0.000000459 0.000000833 0.000011833 -0.000012655 -0.000004536 -0.000003246 0.000013996 -0.000001519 0.000007888 0.000001432 -0.000002736 -0.000004892 -0.000000444 354.25039999999973 AuxInfo=1/0/N:14,15,26,28,27,25,17,21,13,11,20,18,10,16,9,12,8,22,24,23,19,6,7,5,2,4,3,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCC3C3CCC3CCCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s5;s5;s8s10;s11;s7;s7;s9s13;s8;s9;s1s12;s16;s17;s2s19s21;s3s18;s4s20s23;s1;s2;s3;s4;s6;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189306 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25039999999973 0 1 AuxInfo=1/0/N:14,15,26,28,27,25,17,21,13,11,20,18,10,16,9,12,8,22,24,23,19,6,7,5,2,4,3,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCC3C3CCC3CCCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s5;s5;s8s10;s11;s7;s7;s9s13;s8;s9;s1s12;s16;s17;s2s19s21;s3s18;s4s20s23;s1;s2;s3;s4;s6;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000189306-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189306 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000104 0.000029 0.020559 0.004622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.907026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2685.5973451558 338 788 338 103 103 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 57 57 57 1.00e+00 60 F C23H29NO4 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 0 354.25039999999973 AuxInfo=1/0/N:14,15,26,28,27,25,17,21,13,11,20,18,10,16,9,12,8,22,24,23,19,6,7,5,2,4,3,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCC3C3CCC3CCCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s5;s5;s8s10;s11;s7;s7;s9s13;s8;s9;s1s12;s16;s17;s2s19s21;s3s18;s4s20s23;s1;s2;s3;s4;s6;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4593906 0.0785965 0.0746659 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= 25651 NPrTT= 129961 LenC2= 20879 LenP2D= 63748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.73D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 312 312 313 314 316 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1247.39233103716 -1247.50100899137 -0.108677954212 -1247.71613430327 -0.215125311891 -1247.75184764120 -0.035713337936 -1247.78731740464 -0.035469763438 -1247.78901266677 -0.001695262126 -1247.78911068958 -0.000098022814 -1247.78913917764 -0.000028488055 -1247.78947719193 -0.000338014297 -1247.78949549671 -0.000018304775 -1247.78949133291 0.000004163793 -1247.78949641661 -0.000005083694 -1247.78949653708 -0.000000120474 -1247.78949653883 -0.000000001744 -1247.78949653900 -0.000000000172 -1247.78949653895 0.000000000044 -1247.78949653901 -0.000000000054 -1247.78949654 17 1.241618425416e+03 -8.280611106971e+03 3.105605839860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 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= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 5.53D+02 8.04D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.53D+02 1.74D+00. 171 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 4.18D-01 4.90D-02. 171 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 2.46D-04 9.30D-04. 98 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 2.21D-08 8.81D-06. 8 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 2.11D-12 9.12D-08. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 3.39D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 793 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.753 -10.186 242.407 -4.778 -1.019 196.377 582.883 -14.719 473.987 -15.500 -12.686 345.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13404.900S 2017-10-24T16:35:22.000+02:00 -18.77786 -18.77751 -18.77711 -18.77474 -13.98288 -9.95490 -9.95388 -9.95123 -9.95075 -9.93794 -9.93744 -9.93738 -9.93566 -9.93027 -9.91889 -9.91866 -9.91498 -9.91034 -9.90996 -9.90882 -9.90596 -9.90017 -9.89945 -9.89819 -9.89600 -9.89535 -9.87589 -9.86821 -0.95908 -0.95792 -0.93947 -0.93763 -0.85038 -0.77879 -0.77163 -0.73203 -0.71335 -0.69139 -0.68344 -0.66574 -0.66067 -0.63611 -0.62488 -0.62278 -0.60827 -0.60640 -0.60336 -0.57663 -0.55277 -0.54797 -0.53182 -0.52082 -0.49818 -0.47590 -0.46483 -0.45954 -0.44759 -0.44430 -0.43843 -0.42937 -0.41733 -0.41170 -0.40790 -0.40545 -0.40289 -0.39730 -0.39479 -0.39207 -0.38653 -0.38370 -0.37723 -0.37526 -0.37343 -0.37005 -0.36770 -0.36646 -0.35826 -0.35025 -0.34131 -0.33709 -0.33116 -0.32757 -0.32058 -0.31982 -0.31190 -0.30677 -0.29838 -0.29533 -0.29087 -0.28956 -0.28210 -0.27266 -0.26984 -0.26923 -0.24351 -0.24131 -0.22360 -0.21730 -0.20324 -0.20019 -0.19270 -0.19117 -0.15603 -0.03604 -0.02969 -0.02923 -0.02525 0.03348 0.03547 0.05884 0.05927 0.07808 0.08410 0.08914 0.09329 0.10113 0.10499 0.10661 0.11333 0.11702 0.12058 0.12225 0.12481 0.12843 0.13202 0.13666 0.14279 0.14776 0.15055 0.15180 0.15674 0.15876 0.16125 0.16443 0.16774 0.16792 0.16867 0.17020 0.17440 0.17721 0.18018 0.18182 0.18611 0.18787 0.18908 0.19109 0.19543 0.19943 0.20115 0.20631 0.21561 0.21731 0.21908 0.22651 0.22883 0.23291 0.23657 0.24035 0.24409 0.24749 0.25269 0.25658 0.26250 0.26621 0.27193 0.27966 0.28374 0.28664 0.29327 0.29527 0.30057 0.30433 0.30763 0.31105 0.31365 0.32369 0.32786 0.33142 0.33745 0.34197 0.34788 0.35013 0.36151 0.36450 0.36844 0.36978 0.37993 0.38548 0.38984 0.39352 0.39722 0.40464 0.40904 0.41361 0.41704 0.42194 0.42901 0.43198 0.43807 0.44188 0.44615 0.45380 0.45750 0.46838 0.46948 0.47388 0.48610 0.49488 0.49653 0.50349 0.50564 0.52076 0.52248 0.52387 0.53025 0.54641 0.56309 0.57481 0.58675 0.58824 0.59619 0.60687 0.61296 0.61816 0.62256 0.62696 0.63498 0.64179 0.65517 0.66454 0.66781 0.70523 0.70837 0.73189 0.75374 0.76127 0.76526 0.79095 0.79844 0.82197 0.83218 0.84030 0.84410 0.85253 0.86110 0.86442 0.87271 0.87606 0.88799 0.89109 0.90949 0.91268 0.92498 0.92893 0.93393 0.95061 0.95949 0.96603 0.96868 0.97865 0.99036 0.99953 1.00468 1.02331 1.02936 1.03933 1.04682 1.05858 1.07392 1.07819 1.08415 1.08618 1.09582 1.10117 1.11277 1.11852 1.12910 1.13435 1.13941 1.14170 1.14312 1.14999 1.15524 1.16213 1.16988 1.18299 1.18564 1.19481 1.19940 1.20762 1.20905 1.22072 1.24069 1.25785 1.27385 1.28563 1.32225 1.33237 1.35131 1.38915 1.41266 1.45137 1.46544 1.49061 1.56265 1.66519 1.73229 1.73334 1.77343 1.77508 22.31112 22.39199 22.51672 22.51868 22.53633 22.53938 22.54266 22.58571 22.58717 22.60183 22.61194 22.62860 22.64831 22.66769 22.67643 22.69845 22.70503 22.72514 22.74204 22.75124 22.77471 22.82353 22.83202 31.58313 41.55658 41.55689 41.57255 41.57499 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 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.309198 -0.301658 -0.300462 -0.300530 -0.144325 -0.223824 0.182888 0.457083 0.340638 -0.508258 -0.397958 0.090871 -0.584671 -0.780318 -0.761034 0.356709 -0.433674 -0.576617 0.038546 -0.602901 -0.401550 0.185769 0.172220 0.195985 -0.528649 -0.528877 -0.531110 -0.529936 0.215130 0.256334 0.201318 0.194909 0.218747 0.218576 0.230118 0.212716 0.218082 0.257035 0.213813 0.242999 0.223331 0.229204 0.277606 0.259980 0.246704 0.257746 0.226852 0.218864 0.221632 0.251279 0.226610 0.228203 0.220827 0.252432 0.254002 0.227891 0.221899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.309198 -0.301658 -0.300462 -0.300530 -0.144325 -0.008694 0.182888 0.457083 0.340638 -0.050606 0.015697 0.090871 -0.135977 -0.092485 -0.080891 0.356709 -0.204470 -0.299011 0.038546 -0.342921 -0.154845 0.185769 0.172220 0.195985 0.174813 0.170644 0.170354 0.173856 0.00000 1.07854271e-01 3.65172818e-01 2.19666754e-01 3.87752567e+02 -1.01863697e+01 2.42406658e+02 -4.77774308e+00 -1.01907571e+00 1.96376714e+02 -11.8929 -2.3826 -0.0006 -0.0004 0.0008 6.6509 22.7295 38.6620 45.2859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3530 38.6176 45.2599 54.7203 72.8038 76.3900 88.9574 102.9970 105.2122 108.0162 137.4070 147.7198 152.4818 157.8670 162.1864 166.7247 181.6740 190.8736 200.6564 215.4040 223.3359 234.6353 247.2165 261.3791 269.4157 275.4333 280.6018 288.0014 313.2775 329.8016 349.6834 350.8907 367.5713 377.7347 400.1939 417.8914 438.2286 451.5366 466.8913 498.5676 508.1448 512.2287 538.3560 553.0926 557.3334 600.3618 626.0607 655.0818 657.7314 698.1103 703.9699 717.6264 729.0416 746.2161 767.8084 781.3314 811.2031 825.0848 827.9196 864.6281 887.4898 901.5078 909.5957 917.1990 932.1159 936.5463 946.3071 957.7686 960.5564 966.8200 983.7377 998.7592 1009.3241 1023.3270 1056.4403 1078.6301 1107.9958 1112.2530 1113.4321 1114.6527 1115.2278 1136.4342 1145.2170 1146.5898 1150.0689 1153.3714 1155.5908 1158.4874 1167.8055 1172.7907 1181.9415 1191.3546 1199.3998 1213.7176 1223.5902 1235.9397 1249.4611 1256.2682 1266.8824 1273.9630 1298.5921 1312.9859 1316.2288 1349.0361 1363.8659 1368.1686 1371.2773 1380.4964 1390.8310 1394.8189 1411.0785 1422.8718 1424.5965 1440.1766 1441.5768 1444.3496 1453.9392 1456.0350 1456.5176 1458.2400 1459.2526 1461.1519 1465.1474 1472.9963 1477.4353 1478.0710 1482.1222 1486.9006 1487.7001 1488.4648 1488.7977 1496.3713 1565.7732 1576.1941 1601.3573 1617.6422 2802.0313 2813.8856 2853.1962 2968.0843 2968.2504 2970.1153 2971.2427 2975.7757 2982.0126 2983.9127 3021.2176 3032.7061 3046.2613 3063.8287 3063.8621 3066.8989 3067.4742 3068.3582 3078.6344 3091.0322 3091.9731 3116.6249 3117.1832 3117.9657 3119.2978 3138.4631 3140.8972 3157.2725 3163.2470 4.3181 3.9241 4.2717 3.3203 3.3975 3.6731 3.4978 2.6832 2.7824 3.3194 2.9953 1.2694 1.2050 2.4648 1.1995 1.2425 1.9066 2.7924 3.1388 2.7326 2.0692 2.4371 2.2384 2.7296 1.5986 4.0141 3.7336 3.1130 2.8460 2.8411 3.4305 3.6611 4.4874 3.3911 3.8711 4.5930 4.2077 3.9627 5.0492 3.9938 3.7477 4.3488 4.1384 3.4244 4.5085 4.1953 4.9137 3.6577 4.8538 5.1700 4.9561 4.2922 4.6291 3.4062 4.9660 4.0311 4.2253 1.5760 2.9568 3.4254 1.5572 3.3249 2.0529 3.0532 1.4678 2.4255 1.4607 5.3679 2.8883 2.9224 2.8957 2.5182 1.3702 2.7198 2.0835 3.8767 2.0899 1.2491 1.2410 1.2493 1.2392 2.3825 1.8613 1.4964 1.5640 1.4110 1.4403 1.8341 2.3564 1.5507 2.5772 1.7439 1.9960 2.0247 1.3604 1.9644 1.5605 3.7482 1.8684 3.8117 1.5679 1.4779 1.6905 2.6684 5.2450 1.2289 3.0703 1.7287 1.4105 2.0169 2.0747 1.1769 1.2809 1.3948 1.1531 1.3415 1.2930 1.0605 1.0560 1.0889 1.0654 1.0539 1.1739 1.5381 1.0552 1.0647 1.2537 1.1510 1.0576 1.7478 1.0663 1.1719 8.3739 7.8469 7.4539 7.2452 1.0718 1.0803 1.0713 1.0308 1.0309 1.0311 1.0311 1.0349 1.0382 1.0611 1.0879 1.0850 1.1006 1.1037 1.1038 1.1036 1.1036 1.0997 1.0965 1.0989 1.0987 1.1025 1.1029 1.1026 1.1027 1.0869 1.0914 1.0911 1.0961 0.0013 0.0034 0.0052 0.0059 0.0106 0.0126 0.0163 0.0168 0.0181 0.0228 0.0333 0.0163 0.0165 0.0362 0.0186 0.0203 0.0371 0.0599 0.0745 0.0747 0.0608 0.0791 0.0806 0.1099 0.0684 0.1794 0.1732 0.1521 0.1646 0.1821 0.2472 0.2656 0.3572 0.2851 0.3653 0.4726 0.4761 0.4760 0.6485 0.5849 0.5701 0.6723 0.7067 0.6172 0.8251 0.8909 1.1347 0.9248 1.2372 1.4845 1.4471 1.3023 1.4496 1.1175 1.7249 1.4499 1.6382 0.6321 1.1941 1.5088 0.7226 1.5921 1.0007 1.5133 0.7514 1.2534 0.7707 2.9012 1.5701 1.6094 1.6510 1.4800 0.8224 1.6781 1.3700 2.6574 1.5116 0.9104 0.9064 0.9145 0.9081 1.8129 1.4383 1.1591 1.2188 1.1059 1.1332 1.4503 1.8934 1.2566 2.1212 1.4583 1.6918 1.7573 1.2000 1.7680 1.4353 3.4853 1.7668 3.6449 1.5579 1.5011 1.7255 2.8612 5.7483 1.3554 3.4016 1.9410 1.6076 2.3119 2.4339 1.4039 1.5316 1.7044 1.4118 1.6488 1.6105 1.3247 1.3199 1.3642 1.3366 1.3257 1.4848 1.9662 1.3571 1.3704 1.6227 1.4993 1.3791 2.2816 1.3925 1.5461 12.0959 11.4859 11.2618 11.1703 4.9579 5.0398 5.1386 5.3505 5.3515 5.3593 5.3633 5.3996 5.4394 5.5664 5.8507 5.8793 6.0172 6.1042 6.1050 6.1156 6.1184 6.1000 6.1232 6.1860 6.1889 6.3095 6.3142 6.3153 6.3215 6.3075 6.3439 6.4082 6.4623 0.1259 0.5482 0.0831 0.4371 4.2662 4.7108 1.2917 2.0066 14.5274 0.0167 0.4424 0.0179 0.1528 1.7496 1.2726 0.4742 0.3957 8.3257 0.7589 10.8013 1.4830 9.7369 0.7187 3.2718 1.7180 4.9359 5.2241 5.9283 5.2891 0.0481 3.2680 1.2997 1.6012 2.9229 7.3865 2.1504 1.6438 2.4295 9.0430 1.7910 2.7020 2.1812 1.0519 0.4970 1.8406 9.8682 7.9002 13.0943 5.6147 4.5534 2.4102 0.9004 22.1515 6.7579 8.5476 5.3481 1.7311 29.5068 8.9934 7.1251 1.8678 10.4580 13.8285 57.2577 4.8106 15.0491 6.8189 126.3690 15.7598 62.5554 55.8216 9.5557 3.0902 52.6098 1.6431 45.7749 23.3580 12.6040 6.2754 5.5927 5.2396 12.6630 17.0400 5.0451 11.3637 2.6808 23.4083 6.0389 16.8157 69.8735 13.5298 25.2879 4.5232 13.5852 6.8541 21.7683 2.4074 121.4823 37.5345 139.4742 0.7491 13.0248 23.3548 19.7611 9.2459 22.5800 8.1608 50.9311 6.6019 28.0549 16.5110 0.0699 6.7008 26.3185 6.8290 14.9279 35.3029 16.8209 16.4338 2.4568 9.8723 3.3786 2.4337 65.0820 4.5214 4.1471 14.5763 50.7151 19.5737 119.8236 36.4631 21.8304 2.9675 4.7819 2.3465 6.6947 67.0486 65.6183 141.0908 85.4854 91.0280 76.8549 61.9236 27.0953 23.9344 24.0137 49.6822 18.5231 38.7371 21.6996 37.0035 26.0733 25.6506 38.4480 29.8834 32.1703 32.4562 29.4535 23.8976 25.2841 28.5206 9.4898 7.2991 2.5893 13.8161 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.03 0.01 -0.04 -0.02 0.03 -0.13 0.04 0.00 -0.05 -0.01 -0.02 -0.12 0.00 -0.01 0.09 0.01 0.00 0.10 0.01 -0.02 0.12 0.01 -0.01 0.07 0.01 0.01 0.06 -0.01 -0.02 0.09 -0.01 0.00 0.09 -0.01 -0.01 0.05 -0.03 0.02 0.07 -0.01 0.00 0.18 0.05 -0.06 0.12 -0.02 0.01 0.04 0.02 0.00 0.03 0.03 0.01 0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.03 -0.01 0.01 -0.06 0.02 0.01 -0.02 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