Gaussian 09 GINC-KIMIK2152 CBGUSER 000156274 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.2442999999998 0 1 AuxInfo=1/0/N:12,13,7,8,26,24,25,22,23,16,17,18,19,9,14,11,15,21,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18372.inp" -scrdir="/scratch/" chk=000156274.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156274 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 10 14 10 20 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 46 20 47 22 23 24 48 25 49 26 50 26 51 52 1.3634 1.4312 1.2236 1.361 1.3848 1.4904 1.5006 1.4925 1.4919 1.4911 1.4754 1.0857 1.4743 1.087 1.0958 1.0955 1.0954 1.0955 1.0958 1.0956 1.3467 1.0891 1.5034 1.5026 1.095 1.0949 1.0949 1.0939 1.095 1.0949 1.5004 1.0972 1.0972 1.3901 1.3903 1.3949 1.0866 1.3948 1.0865 1.3948 1.0866 1.3948 1.0869 1.3832 1.3832 1.395 1.0861 1.3949 1.0857 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 20 46 46 20 47 47 18 19 19 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 115.445 117.6993 120.3718 116.7758 117.3015 119.0907 113.5023 119.7421 118.096 117.8901 117.8126 113.2152 120.42 117.0771 118.2056 117.7712 113.5282 110.3229 113.2117 110.6203 106.8176 107.7816 107.8634 110.5542 110.3814 113.1811 107.8879 107.6845 106.9368 127.7182 115.0278 117.2496 126.421 109.531 124.048 121.165 123.7914 115.0435 112.3642 110.2509 110.2355 107.6709 107.6597 108.5315 112.9135 110.1305 110.1635 107.4904 107.5319 108.4625 109.0563 109.7008 109.7239 110.2238 110.2275 107.8955 119.6835 119.6525 120.664 119.6669 120.9414 119.3916 119.6653 120.9186 119.4159 120.0033 119.67 120.3267 120.0037 118.3696 121.6117 119.9643 120.0388 119.9969 119.1543 119.145 121.7007 119.1534 122.2585 118.5721 119.1424 120.9306 119.927 119.9971 120.0095 119.9926 120.0058 119.9968 119.9974 120.0006 120.0023 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 21 21 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 14 14 14 20 20 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 6 15 42 43 18 19 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 3 19 3 19 3 18 3 18 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 -0.0008 179.9794 -179.996 59.1965 -59.1697 -134.9985 45.0442 45.0082 -134.9612 1.2693 146.3207 -143.165 1.8864 -142.0407 3.0527 1.1611 146.2546 161.3314 41.6923 -79.5044 92.0376 -27.6014 -148.7981 -53.1574 -172.7964 66.0069 -147.8322 92.8761 -26.936 -79.1762 161.5321 41.7199 65.3435 -53.9482 -173.7603 139.1772 -3.42 -2.3987 -144.9959 86.4227 -94.3685 156.5149 -24.2763 -60.2199 118.9889 85.6963 -94.323 155.3432 -24.6761 -60.5434 119.4373 -179.9932 0.0049 0.8131 -179.1887 0.0546 -120.0552 120.1397 -179.9436 59.9465 -59.8586 0.0643 -120.0986 120.3035 -179.9374 59.8996 -59.6983 89.9936 -89.9535 -149.5195 30.5334 -30.5241 149.5288 -179.9545 -0.0993 -0.008 179.8473 179.9626 -0.1972 0.016 179.8562 -0.0021 179.9524 -179.8596 0.0949 -0.014 178.5977 -179.8566 -1.2449 -179.9533 0.004 0.0925 -179.9502 179.9613 0.004 1.3957 -178.5615 -179.9509 1.5269 0.0176 -178.5046 179.9592 -0.0049 -0.0093 -179.9735 -0.0189 -179.6743 178.5581 -1.0973 0.0023 179.9931 179.9669 -0.0424 0.0124 -179.9097 179.6678 -0.2543 -0.004 179.918 -179.9947 -0.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 312 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 52 52 52 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= 110370 LenC2= 16361 LenP2D= 49518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00129 0.00169 0.00384 0.00523 0.00657 0.00827 0.00929 0.01402 0.01452 0.01661 0.01810 0.02019 0.02106 0.02156 0.02157 0.02158 0.02161 0.02166 0.02172 0.02178 0.02187 0.02200 0.02207 0.02213 0.02239 0.02252 0.02271 0.02284 0.02325 0.02405 0.02545 0.02715 0.02811 0.02906 0.03200 0.04477 0.04573 0.04720 0.05693 0.05776 0.05977 0.06036 0.06824 0.06964 0.07042 0.07229 0.07302 0.07433 0.09084 0.10303 0.11711 0.12350 0.14410 0.15429 0.15815 0.15845 0.15895 0.15952 0.15972 0.15987 0.16000 0.16001 0.16003 0.16007 0.16010 0.16030 0.16038 0.16059 0.16082 0.16113 0.16131 0.16259 0.16292 0.16413 0.16547 0.17167 0.18236 0.19028 0.21651 0.21977 0.22000 0.22502 0.22621 0.23093 0.23614 0.23648 0.24082 0.24356 0.24678 0.25174 0.25252 0.25608 0.26528 0.28907 0.30276 0.31842 0.32234 0.32447 0.33103 0.33276 0.33687 0.33880 0.34074 0.34152 0.34181 0.34196 0.34215 0.34220 0.34236 0.34256 0.34271 0.34301 0.34337 0.34405 0.34509 0.34817 0.35011 0.35136 0.35183 0.35209 0.35215 0.35246 0.35263 0.35268 0.35270 0.35281 0.35332 0.36320 0.36952 0.38633 0.41131 0.42460 0.42569 0.43186 0.43615 0.45413 0.46502 0.46578 0.46709 0.47077 0.47337 0.47971 0.48472 0.50245 0.50566 0.56119 0.57839 0.59830 0.97551 RFO step: Lambda=-2.96153505D-08. 1 2 3 0.00118996 0.00000104 0.00000000 0.00000028 0.00000003 0.00000003 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 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 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 2.65282 2.85431 2.38245 2.67583 2.68202 2.90371 2.95158 2.88933 2.88649 2.97028 2.80660 2.07156 2.79717 2.06628 2.08955 2.08596 2.09095 2.09148 2.09086 2.08317 2.58383 2.07844 2.87236 2.86910 2.08601 2.09499 2.09502 2.08155 2.09455 2.09421 2.85480 2.08545 2.08143 2.68083 2.68187 2.66267 2.07215 2.66431 2.07006 2.66960 2.06713 2.67509 2.06762 2.67335 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0.00019 0.00043 0.00038 0.00029 0.00058 0.00054 0.00045 -0.00003 0.00051 -0.00026 0.00028 -0.00039 -0.00038 -0.00084 -0.00082 -0.00063 -0.00061 0.00015 0.00001 0.00024 0.00010 -0.00025 -0.00039 -0.00018 -0.00010 -0.00020 -0.00011 0.00096 0.00098 0.00100 0.00087 0.00090 0.00092 0.00051 0.00056 0.00056 0.00059 0.00065 0.00064 -0.00081 -0.00073 -0.00085 -0.00077 -0.00075 -0.00068 0.00017 0.00007 0.00009 0.00000 -0.00016 -0.00004 -0.00008 0.00003 -0.00003 -0.00010 0.00007 0.00000 0.00001 0.00008 -0.00011 -0.00003 -0.00020 -0.00005 -0.00013 0.00002 0.00021 0.00006 0.00014 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 2.65273 2.85435 2.38241 2.67582 2.68205 2.90388 2.95121 2.88938 2.88648 2.97049 2.80656 2.07153 2.79726 2.06629 2.08956 2.08594 2.09093 2.09151 2.09083 2.08319 2.58384 2.07842 2.87239 2.86909 2.08601 2.09500 2.09502 2.08152 2.09454 2.09422 2.85482 2.08545 2.08141 2.68083 2.68184 2.66266 2.07215 2.66430 2.07007 2.66962 2.06713 2.67511 2.06760 2.67335 2.66824 2.66965 2.06822 2.66841 2.06752 2.67338 2.07053 2.67394 2.07025 2.06931 2.02745 2.11957 2.08936 2.05600 2.01466 2.08919 1.98228 2.16360 1.97307 2.09747 1.94378 2.02447 2.14164 2.01664 2.06015 2.04174 1.98929 1.92177 1.96864 1.92604 1.87752 1.88481 1.88238 1.93248 1.91455 1.95188 1.88292 1.88478 1.89545 2.21203 2.02468 2.04647 2.14408 1.92420 2.21469 2.10438 2.17815 2.00066 1.95395 1.93728 1.93849 1.88623 1.88561 1.85858 1.98046 1.93070 1.92631 1.88433 1.87891 1.85817 1.95395 1.87876 1.79066 1.94908 1.95233 1.93193 2.10572 2.10620 2.07122 2.11214 2.08712 2.08391 2.11281 2.07766 2.09268 2.08219 2.12474 2.07623 2.07942 2.10157 2.10208 2.01839 2.15335 2.10855 2.14331 2.02286 2.11371 2.07601 2.10219 2.10492 2.08172 2.07705 2.12441 2.10630 2.08126 2.09559 2.10206 2.08485 2.09627 2.08650 2.09799 2.09869 0.00336 3.12409 1.57318 -0.57528 -2.61396 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004939 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.600662e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 10 14 10 20 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 46 20 47 22 23 24 48 25 49 26 50 26 51 52 1.4038 1.5104 1.2607 1.416 1.4193 1.5366 1.5619 1.529 1.5275 1.5718 1.4852 1.0962 1.4802 1.0934 1.1057 1.1038 1.1065 1.1068 1.1064 1.1024 1.3673 1.0999 1.52 1.5183 1.1039 1.1086 1.1086 1.1015 1.1084 1.1082 1.5107 1.1036 1.1014 1.4186 1.4192 1.409 1.0965 1.4099 1.0954 1.4127 1.0939 1.4156 1.0941 1.4147 1.412 1.4127 1.0945 1.412 1.0941 1.4147 1.0957 1.415 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 20 46 46 20 47 47 18 19 19 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 116.1688 121.4447 119.714 117.8036 115.4218 119.7058 113.5787 123.9751 113.0431 120.186 111.3643 115.9836 122.699 115.5349 118.0469 116.9853 113.9851 110.1104 112.7948 110.3568 107.5735 107.9899 107.8503 110.7236 109.6931 111.8354 107.882 107.9952 108.598 126.7343 116.0148 117.2508 122.8467 110.2498 126.8914 120.5738 124.7982 114.628 111.952 110.9986 111.0675 108.0745 108.0361 106.4892 113.4744 110.6216 110.3672 107.9647 107.6517 106.4661 111.9578 107.6431 102.5999 111.6753 111.8548 110.6893 120.6423 120.6819 118.6729 121.0163 119.5841 119.3987 121.0529 119.038 119.9075 119.3 121.7385 118.9597 119.1435 120.4092 120.4404 115.6486 123.3735 120.8114 122.8078 115.8983 121.1052 118.9467 120.4482 120.6011 119.2752 119.0048 121.7196 120.683 119.246 120.069 120.4395 119.4533 120.1071 119.5464 120.2067 120.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 21 21 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 14 14 14 20 20 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 6 15 42 43 18 19 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 3 19 3 19 3 18 3 18 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 0.201 179.0131 90.1267 -32.9745 -149.781 -152.2793 32.386 38.5302 -146.416 3.9005 153.3021 -141.3476 8.054 -143.3689 3.9857 -2.0098 145.3448 159.0178 38.8422 -81.8603 89.3572 -30.8183 -151.5208 -54.3593 -174.5349 64.7626 -155.4577 85.5882 -34.9646 -84.7853 156.2606 35.7078 57.2375 -61.7166 177.7306 132.5181 -9.4945 -7.9963 -150.0088 154.4381 -25.4927 -132.9507 47.1185 5.8425 -174.0883 139.4482 -41.7996 -151.4681 27.284 -8.3604 170.3918 -179.3612 0.6435 0.5688 -179.4264 0.2595 -120.6047 121.123 -179.7447 59.391 -58.8813 1.6554 -119.8584 122.5768 -178.3401 60.1461 -57.4187 90.7348 -89.8895 -148.4749 30.9009 -23.7921 155.5837 179.9233 -0.4215 0.5352 -179.8096 -179.7241 0.7396 -0.3362 -179.8725 -0.2401 -179.756 -179.8959 0.5882 -0.1524 178.8977 179.38 -1.57 -175.7287 -0.2646 3.8008 179.2649 175.5609 0.4582 -3.4888 -178.5916 175.4882 -3.7932 0.6856 -178.5959 -175.6079 4.1777 -0.4631 179.3225 -0.3423 -179.8393 178.938 -0.559 -0.1078 -179.9735 -179.8875 0.2468 -0.2138 -179.9207 179.2791 -0.4278 0.4421 -179.8511 -179.6931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,22,23,16,17,18,19,9,14,11,15,21,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4222148 0.0658566 0.0603196 -9.96746 -9.94995 -9.91341 -9.91195 -9.91038 -9.91032 -9.91021 -9.90991 -9.90756 -9.90754 -9.90706 -9.90690 -9.90462 -9.90183 -9.89711 -9.89393 -9.88035 -9.87996 -9.87911 -9.87880 -9.87794 -1.02764 -1.01398 -0.94685 -0.82471 -0.80224 -0.78957 -0.73090 -0.72419 -0.69411 -0.69134 -0.68802 -0.67259 -0.65139 -0.62832 -0.62285 -0.61878 -0.58843 -0.57112 -0.56388 -0.55652 -0.52909 -0.50893 -0.50715 -0.50019 -0.47853 -0.46067 -0.45499 -0.44175 -0.43359 -0.43148 -0.42693 -0.41138 -0.40588 -0.40268 -0.40017 -0.39728 -0.39016 -0.38796 -0.38697 -0.38249 -0.37129 -0.36792 -0.35665 -0.35279 -0.34845 -0.34208 -0.34036 -0.33626 -0.33334 -0.32736 -0.32245 -0.32048 -0.31882 -0.31414 -0.30760 -0.30412 -0.29620 -0.28912 -0.28695 -0.25850 -0.25416 -0.24819 -0.24130 -0.23429 -0.23050 -0.21911 -0.19861 -0.19232 -0.05061 -0.04462 -0.03823 -0.03326 -0.02767 -0.00350 0.06884 0.07402 0.07698 0.08763 0.09171 0.09617 0.10146 0.10361 0.11340 0.11594 0.11832 0.12193 0.13019 0.13133 0.13202 0.13678 0.13752 0.13989 0.14086 0.14454 0.14882 0.15709 0.15845 0.16262 0.16507 0.16732 0.17028 0.17447 0.18086 0.18677 0.19181 0.19539 0.20291 0.20562 0.20826 0.21161 0.21381 0.21749 0.22067 0.22380 0.23161 0.23368 0.23698 0.23892 0.24370 0.25014 0.25837 0.26273 0.27264 0.27651 0.27833 0.28312 0.28889 0.28976 0.29675 0.30824 0.31267 0.31518 0.31762 0.31997 0.32538 0.33068 0.33220 0.33492 0.33957 0.34258 0.34681 0.35092 0.35407 0.35891 0.36246 0.36942 0.37137 0.38021 0.38711 0.38874 0.39229 0.39732 0.39795 0.39951 0.40321 0.40725 0.41406 0.41660 0.42175 0.42498 0.43147 0.43799 0.44418 0.44986 0.45363 0.45701 0.46681 0.47040 0.47672 0.48414 0.49101 0.50089 0.50580 0.51491 0.52353 0.53507 0.53712 0.54725 0.54839 0.56430 0.56658 0.57929 0.58866 0.59614 0.60109 0.61287 0.61731 0.62064 0.63587 0.64715 0.65414 0.66074 0.66343 0.66882 0.67582 0.68630 0.69157 0.71749 0.72227 0.73735 0.76750 0.77904 0.80440 0.83615 0.84539 0.85319 0.86872 0.87459 0.88370 0.89577 0.90249 0.90710 0.90851 0.91798 0.92462 0.94279 0.94820 0.95927 0.97798 0.98266 0.99000 0.99687 1.01691 1.01805 1.03591 1.05540 1.05755 1.06257 1.06759 1.07519 1.09595 1.10045 1.11188 1.11587 1.12624 1.14570 1.14948 1.15417 1.16813 1.17170 1.18195 1.20147 1.21050 1.22047 1.24492 1.24693 1.27141 1.29975 1.31267 1.31606 1.33929 1.36287 1.38465 1.41861 1.48783 1.49233 1.49590 1.70431 1.80272 1.81189 22.27993 22.33131 22.37056 22.45489 22.51637 22.52686 22.55684 22.55828 22.57668 22.59506 22.62095 22.63678 22.63979 22.65898 22.66391 22.66919 22.67267 22.70083 22.70540 22.71501 22.78522 22.78775 22.80318 41.53671 41.56159 41.58441 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.4819 2.9967 0.2397 3.0446 -148.5536 -153.0316 -148.5640 5.2682 -8.0633 4.8193 1.4962 -2.9819 1.4857 5.2682 -8.0633 4.8193 -73.5721 8.5824 -10.0410 -63.9153 98.0077 49.1029 -14.1436 -21.7696 -17.8448 0.6406 -18907.4566 -2642.8215 -859.4093 -64.4372 -422.8541 -167.8246 46.4870 20.5960 6.8884 -3774.1507 -3505.6861 -596.1836 104.6592 -10.6033 -3.8233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,22,23,16,17,18,19,9,14,11,15,21,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4195874 0.0675546 0.0619550 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= 281 282 282 284 284 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 110370 LenC2= 16442 LenP2D= 49489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1115.62473484253 -1115.71925881212 -0.094523969594 -1116.01431593901 -0.295057126890 -1114.38338005574 1.630935883275 -1115.97162162638 -1.588241570643 -1116.16171685425 -0.190095227876 -1116.16352810063 -0.001811246378 -1116.16392985045 -0.000401749817 -1116.16405885951 -0.000129009059 -1116.16407245758 -0.000013598071 -1116.16424973055 -0.000177272972 -1116.16424988581 -0.000000155263 -1116.16425017732 -0.000000291502 -1116.16425039020 -0.000000212883 -1116.16425044194 -0.000000051741 -1116.16425044389 -0.000000001945 -1116.16425044408 -0.000000000192 -1116.16425044404 0.000000000040 -1116.16425044 18 1.112486680168e+03 -6.850882438546e+03 2.496538914482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759500. IVT= 316302 IEndB= 316302 NGot= 2818572288 MDV= 1626144781 LenX= 1626144781 LenY= 1626046996 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89594741e-01 1.17898921e+00 9.43224565e-02 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 8 8 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 -0.005256886 0.016810124 -0.009719077 0.007549032 -0.041571614 0.025129758 -0.032609785 -0.018800625 -0.015093692 -0.012318145 0.020271998 0.012789181 0.037065242 -0.006030267 -0.006253503 -0.010244763 -0.017989492 -0.013313256 -0.001504435 0.012010206 -0.007120720 -0.008374298 0.000894851 0.013609763 0.000561231 -0.005951959 -0.011482596 0.011946493 0.032428181 -0.019560951 0.004469266 0.002658153 0.001882748 -0.001817611 -0.002055008 -0.001918192 -0.004446872 -0.002014433 0.002233224 -0.023313511 -0.022109200 0.009140652 0.027020532 -0.005780267 0.004375849 -0.005878216 -0.003910404 -0.007399773 -0.007859949 0.005067687 0.006028176 -0.004849543 -0.007241320 -0.014786361 0.003543083 0.005123788 0.017615148 0.022006520 -0.003284242 0.003845303 0.002498677 -0.003875026 0.001430622 0.014200805 0.018173376 -0.009822775 -0.017934625 -0.007071558 0.007572757 0.005254343 0.006670179 -0.003262863 -0.008921151 0.002556792 0.003118989 -0.004899400 0.014663974 0.004001864 -0.003310939 -0.005056686 0.007604048 -0.001875193 0.002908928 -0.005435858 -0.006757694 0.002943285 0.001177426 0.003467322 -0.000938911 -0.004260851 0.004561653 0.005677641 0.002111933 -0.007591038 0.002320807 0.001903061 0.002787656 0.005315708 0.003688515 0.000786304 -0.006091945 0.002015196 -0.000167969 -0.001847198 -0.008662526 -0.002330141 -0.002632682 -0.004829732 0.009034471 -0.000510379 0.000951749 0.004113193 0.008097938 -0.000855607 -0.004933942 -0.001871680 0.003373078 0.003517631 0.008168949 0.001034693 0.008287542 -0.000355997 0.003059585 0.003553798 -0.001492284 0.005463023 0.003871549 -0.005242594 -0.001408602 0.004074783 -0.003121206 -0.003217830 0.003550134 0.000857010 0.005081225 -0.005065226 0.000059960 -0.003940542 -0.005812806 0.003634597 0.000781315 0.004721910 -0.004914573 -0.001515260 -0.000963245 -0.006530023 0.000648614 0.003910753 0.004490184 -0.002205045 -0.005478162 0.000461610 0.002957950 -0.001838380 0.006025647 0.001440169 0.041571614 0.010030208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.20383673559 -1116.20386462347 -0.000027887872 -1116.20386447972 0.000000143742 -1116.20386470655 -0.000000226830 -1116.20386472265 -0.000000016099 -1116.20386472650 -0.000000003848 -1116.20386472680 -0.000000000295 -1116.20386472681 -0.000000000014 -1116.20386472680 0.000000000008 -1116.20386473 9 1.110492267664e+03 -6.803127996736e+03 2.474109033898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759500. IVT= 316302 IEndB= 316302 NGot= 2818572288 MDV= 1626144781 LenX= 1626144781 LenY= 1626046996 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803857 -18.796119 -18.750437 -10.020500 -9.972277 -9.971172 -9.952718 -9.929626 -9.915904 -9.915484 -9.914319 -9.913720 -9.913492 -9.913360 -9.912364 -9.910823 -9.910007 -9.909727 -9.909603 -9.908568 -9.908386 -9.893189 -9.890506 -9.887220 -9.886920 -9.880402 -0.993495 -0.984464 -0.917390 -0.801875 -0.789202 -0.776365 -0.728589 -0.713100 -0.685793 -0.683168 -0.677840 -0.665451 -0.643535 -0.625484 -0.621469 -0.616507 -0.581767 -0.565414 -0.558715 -0.547912 -0.523789 -0.504303 -0.495507 -0.479375 -0.476275 -0.453987 -0.441554 -0.435614 -0.430767 -0.420161 -0.417441 -0.403825 -0.402916 -0.399695 -0.397491 -0.385429 -0.382746 -0.381316 -0.381019 -0.374652 -0.372753 -0.359191 -0.351666 -0.350380 -0.349530 -0.340454 -0.336876 -0.335438 -0.330924 -0.325045 -0.322933 -0.320241 -0.318639 -0.315919 -0.307857 -0.299833 -0.291609 -0.286591 -0.285429 -0.277163 -0.249197 -0.242863 -0.235164 -0.230892 -0.228075 -0.220911 -0.194414 -0.190904 -0.051323 -0.047821 -0.045467 -0.038867 -0.031307 -0.003885 0.059219 0.063165 0.082726 0.086797 0.088703 0.095271 0.097366 0.098541 0.101736 0.110249 0.110770 0.117553 0.123448 0.128373 0.128598 0.130156 0.136036 0.136403 0.142151 0.145260 0.147663 0.147973 0.150074 0.154611 0.155048 0.160285 0.163346 0.166449 0.173946 0.179206 0.191061 0.191903 0.195682 0.197597 0.203241 0.208780 0.210104 0.211471 0.216490 0.218018 0.218624 0.228713 0.234837 0.235764 0.241145 0.246141 0.250797 0.257234 0.264627 0.270729 0.276008 0.278110 0.284700 0.287630 0.292230 0.294241 0.299546 0.308349 0.311390 0.318857 0.320960 0.328798 0.333156 0.333979 0.337533 0.339090 0.345187 0.347279 0.356571 0.358814 0.361013 0.364805 0.365439 0.368739 0.370730 0.376033 0.381810 0.386570 0.390030 0.393318 0.393725 0.397792 0.405822 0.409670 0.413886 0.418598 0.423243 0.426286 0.429343 0.431384 0.434639 0.446373 0.447605 0.450844 0.452534 0.467536 0.469421 0.480025 0.485791 0.501983 0.506047 0.508460 0.523455 0.529482 0.534437 0.542742 0.549633 0.572593 0.576406 0.584935 0.602155 0.611664 0.616832 0.617665 0.622690 0.629405 0.634425 0.646053 0.660928 0.663977 0.671246 0.679699 0.699473 0.710565 0.738296 0.754248 0.762204 0.782582 0.794778 0.799016 0.841082 0.849935 0.860476 0.865228 0.876978 0.886059 0.899203 0.901998 0.907601 0.914699 0.934969 0.947037 0.951185 0.962240 0.967711 0.979708 0.986423 0.992015 1.004532 1.020576 1.028995 1.042779 1.044016 1.051422 1.057156 1.075338 1.089559 1.096363 1.103519 1.112374 1.119011 1.122459 1.138395 1.150685 1.163254 1.164665 1.176242 1.181919 1.196826 1.221948 1.226998 1.243053 1.257093 1.293770 1.294747 1.312937 1.324067 1.361761 1.372456 1.421386 1.434992 1.477564 1.483071 1.717623 1.791113 1.808544 22.274065 22.308308 22.354894 22.444905 22.509958 22.515796 22.532793 22.551362 22.572760 22.585676 22.604671 22.624280 22.637218 22.646003 22.650060 22.657991 22.659463 22.672548 22.676801 22.709535 22.762029 22.773157 22.777413 41.524628 41.574184 41.584959 29.115391 29.115625 29.116950 15.956984 15.957064 15.957157 15.957855 15.959226 15.954888 15.955186 15.956208 15.956093 15.956241 15.955011 15.954714 15.954222 15.954673 15.954517 15.954328 15.956290 15.957629 15.955231 15.956503 15.956308 15.956190 15.956217 2.473907 2.551341 2.797518 1.455404 1.536814 1.547889 1.460617 1.676174 1.614899 1.620607 1.674187 1.481738 1.660142 1.430402 1.365888 1.484861 1.692348 1.474230 1.552975 1.583393 1.502168 1.483622 1.339625 1.625829 1.177286 1.221677 1.332377 1.369540 1.427692 1.332486 1.334320 1.504192 1.212546 1.584908 1.303140 1.261477 1.194401 1.185587 0.927412 1.136134 1.474663 1.366677 1.352727 1.383044 1.237149 1.244066 1.006592 1.279359 1.275803 1.249709 1.326820 1.396263 1.291976 1.441638 1.252222 1.813341 1.597885 1.622039 1.444677 1.302430 2.292423 1.495292 1.159421 1.162541 1.558017 2.241912 1.693291 1.355703 1.560482 1.528811 1.968367 1.424870 1.668682 1.643662 2.067524 2.165645 1.144986 1.110494 1.446686 1.514108 1.338170 1.335267 1.391979 1.364841 1.191431 1.309148 1.471627 1.153402 1.293833 1.001173 1.251467 1.180432 1.183855 1.197198 1.259404 1.144900 1.257136 1.339261 1.342622 1.388576 1.115513 1.370428 1.107608 1.110761 1.628236 1.118124 1.194715 2.060962 1.162971 1.292305 1.135188 1.347515 0.985081 1.215383 1.302988 1.586463 1.272978 1.446410 1.365467 1.553887 1.455194 1.318228 1.594064 1.509720 1.562367 1.427816 1.471780 1.332337 1.413884 1.440043 1.452684 1.492495 1.476051 1.796319 1.456879 1.333922 1.512476 1.539689 1.598705 1.735669 1.641485 1.601837 1.766377 1.635822 1.777090 1.618669 1.876003 1.750456 2.145728 1.892501 1.844743 1.941536 2.163861 1.984650 1.867170 1.812986 1.899959 1.996975 1.871413 1.855398 1.753412 2.029116 1.901108 1.728482 1.963918 2.107205 2.056752 1.819558 1.963841 2.163674 2.017864 1.967216 1.952892 2.403407 1.973211 2.552260 2.120771 1.970207 2.095746 2.249285 1.958363 2.030267 2.242909 1.947919 2.050888 3.071248 2.306972 2.058611 2.671682 2.705113 2.276001 1.905087 2.005538 2.045340 2.166846 2.191147 2.488712 2.423715 2.276961 2.200462 2.442781 2.424678 2.673573 2.493417 2.769105 2.782687 2.825950 2.866623 2.961934 2.711892 2.728457 2.900581 2.907495 2.842930 2.885640 3.121393 2.915614 2.962106 2.977170 2.992295 2.972354 2.950452 2.851764 2.992270 2.782222 3.020302 2.875620 2.867768 2.966393 2.786825 2.707609 2.744923 2.801299 2.726255 2.606789 2.646843 2.660857 2.766396 2.645415 2.680881 2.808300 2.625798 2.763848 2.700001 2.739855 2.732041 2.726307 2.848871 2.736071 2.773529 2.632491 2.794908 2.849889 2.926770 2.835502 2.889376 2.975977 5.086383 5.395033 5.491486 57.407606 57.408611 57.416770 57.406422 57.410161 57.405632 57.413880 57.406257 57.408025 57.399055 57.391268 57.392944 57.399139 57.392589 57.388435 57.398009 57.392678 57.384367 57.380238 57.398233 57.381486 57.396644 57.382994 105.848538 105.840113 105.839022 1.110492267664D+03 PT36617.400S 2017-08-31T15:05:07.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85924 0.95228 0.87862 1.02256 1.18388 1.24241 0.15544 0.36143 0.43270 1.13247 0.85919 0.97467 0.84115 1.25857 1.10499 1.03704 0.40382 0.26494 0.33716 1.13212 0.85955 0.93218 0.88576 1.09346 1.09613 1.31361 0.24139 0.27346 0.45169 1.17420 0.81404 0.74310 0.37790 0.89640 0.85575 0.88999 0.05389 -0.07441 -0.11701 1.17412 0.81413 0.73481 0.51994 0.84950 0.92584 0.93271 0.02547 0.14439 0.18778 1.17407 0.81407 0.73165 0.53974 0.90743 0.89507 0.92374 0.10430 0.10581 0.20031 1.17419 0.81424 0.72680 0.70807 0.93027 0.88982 0.92050 0.22198 0.16461 0.22056 1.17418 0.81424 0.72635 0.70359 0.92600 0.93394 0.88391 0.22531 0.23069 0.15229 1.17437 0.81395 0.75108 0.49935 0.88831 0.82956 0.90345 0.08813 0.18881 0.21847 1.17452 0.81381 0.80582 0.22582 0.82331 0.89112 0.77365 0.04755 0.11155 0.15042 1.17443 0.81405 0.75527 0.35815 0.88864 0.80438 0.87299 -0.00128 0.12016 -0.19731 1.17419 0.81428 0.72739 0.71384 0.91377 0.92543 0.90405 0.20778 0.22631 0.19092 1.17417 0.81427 0.72528 0.72248 0.93266 0.92002 0.89587 0.24989 0.21477 0.17095 1.17427 0.81410 0.74216 0.68045 0.84819 0.83951 0.95744 0.05797 0.11740 0.20859 1.17429 0.81392 0.75416 0.37040 0.89726 0.82797 0.90305 -0.14796 0.08061 -0.17931 1.17436 0.81400 0.75413 0.53794 0.91663 0.81250 0.90390 0.10822 0.23288 0.12922 1.17436 0.81398 0.75332 0.54180 0.91425 0.80430 0.91398 0.09679 0.19695 0.18664 1.17432 0.81405 0.75023 0.52679 0.91345 0.82580 0.90751 0.07794 0.19875 0.19093 1.17430 0.81401 0.75063 0.51345 0.92458 0.83172 0.89506 0.11293 0.21887 0.13862 1.17436 0.81396 0.77516 0.28805 0.77007 0.86700 0.93687 -0.02443 0.13630 -0.04340 1.17438 0.81395 0.77731 0.27498 0.93817 0.78059 0.85311 -0.04296 -0.01236 0.10383 1.17429 0.81405 0.75212 0.50562 0.91436 0.92176 0.82134 0.19229 0.03474 0.24180 1.17431 0.81408 0.75160 0.52022 0.89762 0.94604 0.80901 0.13774 0.12521 0.20864 1.17439 0.81411 0.75683 0.50897 0.89371 0.93415 0.79473 0.06908 0.07960 0.18577 1.17439 0.81414 0.75769 0.50360 0.90529 0.91846 0.79909 0.16244 -0.05485 0.21736 1.17436 0.81416 0.75424 0.51759 0.88507 0.94223 0.80378 0.04910 0.12519 0.18826 0.51591 0.18738 0.51507 0.20890 0.51433 0.26602 0.51519 0.25495 0.51398 0.26774 0.51354 0.26484 0.51401 0.26796 0.51547 0.25580 0.52243 0.25887 0.51513 0.25268 0.51272 0.26809 0.51313 0.27008 0.51632 0.23164 0.51275 0.26824 0.51256 0.26350 0.51703 0.25960 0.51669 0.25471 0.51945 0.23604 0.51964 0.23835 0.51578 0.22420 0.51660 0.21517 0.51608 0.21170 0.51554 0.22114 0.52000 0.24490 0.51980 0.24448 0.51991 0.24531 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 O O 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 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85920 0.95425 0.90690 1.14028 1.09282 1.16550 0.36635 0.29941 0.34603 1.13251 0.85918 0.97040 0.86635 1.14826 1.17468 1.06038 0.41268 0.42115 0.24245 1.13226 0.85941 0.93914 0.90779 1.05741 1.17217 1.22078 0.25371 0.37173 0.39232 1.17435 0.81410 0.73737 0.43185 0.88207 0.80868 0.88292 0.05305 -0.05030 -0.04663 1.17426 0.81407 0.73360 0.58306 0.84752 0.89378 0.90312 0.02860 0.14389 0.14772 1.17421 0.81411 0.72999 0.58559 0.87746 0.86830 0.91939 0.13236 0.08466 0.20065 1.17424 0.81429 0.72618 0.70992 0.92502 0.89199 0.89611 0.22948 0.17799 0.19256 1.17422 0.81429 0.72377 0.71828 0.89446 0.93228 0.89293 0.18526 0.22288 0.18979 1.17440 0.81401 0.75243 0.49459 0.89356 0.82474 0.88682 0.03280 0.21351 0.17853 1.17465 0.81388 0.80580 0.24698 0.79498 0.81827 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H H H H -0.263208 -0.288044 -0.306728 0.312535 -0.269610 -0.386717 -0.737792 -0.748172 -0.265381 0.285447 0.361292 -0.791488 -0.794752 -0.490568 0.471021 -0.364637 -0.352488 -0.389991 -0.366910 0.332744 0.346515 -0.360977 -0.385153 -0.204650 -0.193818 -0.251362 0.259163 0.264522 0.222904 0.212944 0.220600 0.208506 0.211499 0.261027 0.197575 0.227564 0.218167 0.216979 0.237153 0.219931 0.221107 0.237783 0.222527 0.237043 0.269172 0.256755 0.267554 0.267050 0.257074 0.228337 0.229767 0.230190 0.00000 4.49972359e-01 5.02118724e-01 -6.75534901e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1437 1.2763 -0.1717 1.7223 -136.1267 -146.8271 -152.0673 -1.1032 -7.5258 4.8316 8.8804 -1.8201 -7.0603 -1.1032 -7.5258 4.8316 -37.0922 -57.6753 -16.7355 -27.8784 -2.0807 62.5619 -29.7292 -24.6015 -0.1347 -27.7964 -17772.0710 -2380.7705 -1206.8924 -233.6162 -43.5871 -273.1765 -260.9845 381.5814 -288.8095 -3647.8268 -3397.2098 -567.8717 -15.8575 35.0451 -45.3448 0 -1116.2038647 4.162E-9 1.365E-5 6.6023247,-1.3531636,-5.2491612,-0.820177,-5.59525,3.5921691 C01[X(C23H26O3)] 0.4499724 0.5021187 -0.0675535 @ -0.000003472 0.000007265 0.000001053 0.000001124 -0.000006696 -0.000022900 0.000003543 0.000004590 -0.000023811 -0.000017759 -0.000046038 -0.000045270 0.000047259 -0.000020380 0.000074399 -0.000013478 0.000064546 -0.000035651 0.000006927 0.000017983 -0.000013492 0.000010544 0.000012204 0.000002423 -0.000014878 -0.000001534 -0.000020868 -0.000019274 -0.000017039 0.000027268 0.000002414 -0.000007773 0.000017262 0.000002363 0.000001851 -0.000011675 -0.000002189 0.000006253 -0.000005721 0.000020245 -0.000000211 0.000021271 -0.000008718 0.000003565 -0.000006623 -0.000009949 0.000003440 0.000011485 0.000008842 -0.000013156 -0.000018079 -0.000000085 -0.000007177 -0.000000650 0.000009465 0.000007942 0.000020763 -0.000005070 -0.000003238 0.000017710 -0.000012939 0.000004712 0.000021492 0.000002960 0.000012793 0.000002653 0.000002015 -0.000004501 -0.000001122 0.000007665 -0.000000132 -0.000004894 0.000001795 0.000011896 0.000008326 -0.000002544 0.000000377 -0.000001830 0.000003544 0.000006366 -0.000009592 -0.000003717 -0.000017886 -0.000002126 -0.000000715 -0.000002193 -0.000002988 -0.000009385 -0.000001958 -0.000007130 0.000002924 -0.000009663 -0.000005476 -0.000002475 -0.000000737 -0.000008028 -0.000000812 -0.000002512 -0.000008945 -0.000000920 -0.000001921 -0.000003285 -0.000008893 -0.000002932 0.000001312 -0.000000711 -0.000004256 -0.000004284 -0.000000677 -0.000004865 -0.000004167 0.000000590 -0.000005778 -0.000003872 0.000008889 0.000003371 -0.000001873 0.000000660 -0.000000147 -0.000003974 0.000002151 -0.000003135 0.000003317 -0.000003534 0.000000043 0.000006898 0.000002334 -0.000002640 0.000013698 -0.000000936 -0.000005261 0.000006928 -0.000006508 0.000005700 0.000010670 -0.000003169 -0.000002658 0.000006823 -0.000000517 0.000003245 -0.000000369 0.000000190 -0.000002829 -0.000001503 0.000000731 0.000004052 0.000005656 0.000000101 0.000004325 -0.000002125 0.000001241 0.000005385 0.000003084 0.000002809 0.000007339 -0.000002168 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,22,23,16,17,18,19,9,14,11,15,21,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000156274 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:12,13,7,8,26,24,25,22,23,16,17,18,19,9,14,11,15,21,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1364.inp" -scrdir="/scratch/" chk=000156274-Freq.chk nprocshared=8 mem=21GB #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 000156274 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000051 0.087517 0.023996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.851804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.3228529177 312 728 312 94 94 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 52 52 52 1.00e+00 60 F C23H26O3 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 0 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,22,23,16,17,18,19,9,14,11,15,21,20,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4195875 0.0675546 0.0619550 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= 110370 LenC2= 16442 LenP2D= 49489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 284 285 285 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1115.71087426668 -1115.75601235745 -0.045138090764 -1116.00893437827 -0.252922020828 -1115.02655427822 0.982380100054 -1116.11461363956 -1.088059361338 -1116.19491269765 -0.080299058091 -1116.20292632283 -0.008013625186 -1116.20359527371 -0.000668950879 -1116.20369755818 -0.000102284469 -1116.20370426853 -0.000006710353 -1116.20382170346 -0.000117434924 -1116.20382166443 0.000000039032 -1116.20382218970 -0.000000525270 -1116.20382238612 -0.000000196423 -1116.20382245132 -0.000000065203 -1116.20382245342 -0.000000002102 -1116.20382245353 -0.000000000104 -1116.20382245353 -0.000000000006 -1116.20382245 18 1.110492617432e+03 -6.803128432198e+03 2.474109139394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758772. IVT= 315574 IEndB= 315574 NGot= 2818572288 MDV= 1626145509 LenX= 1626145509 LenY= 1626047724 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458585. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.21D+02 1.03D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.64D+02 2.64D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.62D-01 5.96D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.76D-04 7.74D-04. 92 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.64D-08 2.03D-05. 7 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.60D-12 9.02D-08. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.15D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 726 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.306 26.137 247.328 2.153 -13.492 187.714 587.283 39.585 448.729 10.558 -55.631 365.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4691.700S 2017-08-31T15:15:07.000+02:00 -18.80385 -18.79613 -18.75044 -10.02051 -9.97226 -9.97116 -9.95271 -9.92964 -9.91592 -9.91546 -9.91432 -9.91372 -9.91349 -9.91335 -9.91237 -9.91082 -9.91000 -9.90971 -9.90959 -9.90856 -9.90838 -9.89318 -9.89051 -9.88722 -9.88691 -9.88040 -0.99350 -0.98446 -0.91740 -0.80188 -0.78920 -0.77636 -0.72859 -0.71310 -0.68579 -0.68317 -0.67784 -0.66545 -0.64354 -0.62549 -0.62147 -0.61651 -0.58177 -0.56541 -0.55871 -0.54791 -0.52379 -0.50431 -0.49550 -0.47938 -0.47628 -0.45398 -0.44155 -0.43561 -0.43077 -0.42016 -0.41744 -0.40382 -0.40292 -0.39970 -0.39749 -0.38543 -0.38274 -0.38132 -0.38101 -0.37465 -0.37275 -0.35919 -0.35166 -0.35038 -0.34953 -0.34046 -0.33687 -0.33544 -0.33093 -0.32504 -0.32293 -0.32024 -0.31864 -0.31592 -0.30786 -0.29983 -0.29161 -0.28659 -0.28543 -0.27717 -0.24920 -0.24287 -0.23516 -0.23089 -0.22807 -0.22091 -0.19441 -0.19090 -0.05131 -0.04782 -0.04548 -0.03886 -0.03130 -0.00388 0.05922 0.06318 0.08273 0.08680 0.08871 0.09528 0.09738 0.09855 0.10174 0.11026 0.11077 0.11756 0.12346 0.12837 0.12861 0.13017 0.13603 0.13640 0.14216 0.14526 0.14767 0.14798 0.15009 0.15462 0.15505 0.16030 0.16334 0.16647 0.17395 0.17920 0.19107 0.19192 0.19568 0.19760 0.20325 0.20878 0.21011 0.21149 0.21649 0.21802 0.21863 0.22874 0.23484 0.23577 0.24115 0.24614 0.25081 0.25726 0.26466 0.27073 0.27603 0.27812 0.28472 0.28762 0.29223 0.29427 0.29956 0.30837 0.31143 0.31888 0.32098 0.32882 0.33317 0.33397 0.33753 0.33908 0.34520 0.34729 0.35657 0.35883 0.36101 0.36481 0.36544 0.36874 0.37074 0.37604 0.38181 0.38658 0.39001 0.39334 0.39374 0.39778 0.40582 0.40967 0.41389 0.41860 0.42325 0.42628 0.42935 0.43139 0.43465 0.44637 0.44762 0.45084 0.45254 0.46753 0.46941 0.48003 0.48581 0.50201 0.50605 0.50848 0.52349 0.52949 0.53445 0.54276 0.54967 0.57256 0.57643 0.58491 0.60215 0.61167 0.61682 0.61770 0.62272 0.62941 0.63443 0.64605 0.66091 0.66397 0.67123 0.67969 0.69946 0.71055 0.73829 0.75424 0.76220 0.78261 0.79480 0.79909 0.84108 0.84993 0.86047 0.86522 0.87698 0.88606 0.89922 0.90200 0.90761 0.91470 0.93497 0.94704 0.95118 0.96225 0.96771 0.97973 0.98641 0.99201 1.00458 1.02059 1.02901 1.04278 1.04402 1.05141 1.05711 1.07535 1.08956 1.09636 1.10351 1.11237 1.11903 1.12247 1.13840 1.15069 1.16326 1.16467 1.17624 1.18192 1.19682 1.22195 1.22699 1.24307 1.25711 1.29377 1.29476 1.31293 1.32408 1.36175 1.37247 1.42136 1.43498 1.47756 1.48306 1.71765 1.79110 1.80854 22.27407 22.30832 22.35489 22.44490 22.50997 22.51580 22.53279 22.55136 22.57278 22.58568 22.60467 22.62428 22.63722 22.64600 22.65007 22.65799 22.65947 22.67254 22.67680 22.70955 22.76203 22.77316 22.77743 41.52462 41.57419 41.58496 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 O O 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 -0.263175 -0.288105 -0.306741 0.312478 -0.269610 -0.386596 -0.737854 -0.748036 -0.265317 0.285351 0.361326 -0.791426 -0.794718 -0.490631 0.471329 -0.364633 -0.352592 -0.390142 -0.366708 0.332635 0.346579 -0.360964 -0.385220 -0.204625 -0.193865 -0.251338 0.259173 0.264495 0.222920 0.212948 0.220621 0.208465 0.211463 0.261015 0.197549 0.227564 0.218135 0.216953 0.237122 0.219926 0.221100 0.237744 0.222517 0.237025 0.269136 0.256789 0.267514 0.267047 0.257082 0.228336 0.229786 0.230174 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 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.263175 -0.288105 -0.306741 0.312478 -0.010437 -0.122102 -0.081365 -0.067094 -0.067768 0.285351 0.361326 -0.128775 -0.116570 -0.030369 0.471329 -0.127607 -0.083456 -0.133353 -0.099194 0.332635 0.346579 -0.093917 -0.128138 0.023711 0.035921 -0.021164 0.00000 -4.60737723e-01 4.30590763e-01 2.48693692e-01 3.86305814e+02 2.61370007e+01 2.47328418e+02 2.15299004e+00 -1.34924379e+01 1.87713682e+02 -5.2491 -3.7354 -0.0010 -0.0008 0.0008 2.7655 9.4433 11.3638 18.2506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2879 11.2506 18.2399 22.5935 29.2145 38.9196 59.2931 70.7921 87.2605 97.2700 114.5493 131.0985 135.2494 154.1458 170.6138 176.5684 199.2843 205.9864 223.6871 239.2902 257.3573 272.6904 282.5903 300.1688 325.6035 337.3271 358.6034 379.6285 391.7151 409.2337 413.7619 415.2189 443.4518 464.0174 475.1904 498.2137 507.4780 510.6595 566.3205 599.4009 612.4690 621.7012 637.3663 679.4413 690.9210 697.8414 727.6465 741.8252 767.5793 794.3884 808.2047 820.6601 830.5340 834.6280 840.4286 854.9741 858.1530 863.3567 881.4840 906.9030 940.8008 948.9954 957.3994 960.4648 967.0832 976.4829 976.9786 984.2925 986.4771 987.7621 991.3194 1007.1754 1012.0382 1019.7803 1036.7220 1052.1814 1074.4763 1077.4128 1081.6553 1115.2466 1116.5545 1125.9029 1152.4848 1165.3737 1169.1894 1174.1000 1189.3289 1197.2964 1217.1455 1228.0198 1234.6788 1243.3556 1287.3660 1301.7351 1311.7731 1324.4037 1344.9349 1370.2093 1378.6380 1386.8389 1388.3525 1388.6518 1398.6660 1400.7233 1415.8825 1418.8414 1441.9700 1454.1618 1460.1801 1461.8619 1465.9771 1471.3648 1471.5917 1471.7705 1475.6052 1482.7738 1490.4415 1494.6554 1586.0242 1596.1039 1603.9425 1608.9374 1620.7389 1685.2555 2956.0908 2964.7757 2973.9917 2977.7002 3026.6647 3031.7670 3035.5641 3057.7649 3066.0804 3077.9572 3080.6232 3092.4833 3096.5055 3096.9377 3110.0642 3120.8083 3130.7480 3130.8461 3140.1987 3145.3972 3152.1504 3156.3321 3164.6603 3166.0867 3169.9733 3174.7269 3.9325 4.8907 4.1930 3.3095 4.7852 4.3665 3.9297 4.0924 4.3452 3.8082 1.1606 3.0684 3.5759 2.2404 1.2294 1.2477 3.7062 2.9355 1.7988 3.0936 3.6324 4.2547 3.3275 4.6985 3.4909 3.3515 2.8907 2.5983 3.2558 2.9064 2.7681 2.6493 2.9844 3.1163 3.4992 3.0443 3.0170 3.8095 5.5383 4.4414 5.6594 4.3756 6.4635 4.9776 2.5403 3.7859 5.2443 2.9114 2.0237 3.3181 3.8318 3.2711 1.4047 2.6147 1.3925 5.2399 1.7414 2.1130 3.0423 1.4255 2.2874 1.4091 1.3656 1.5084 1.3655 1.4723 1.3671 1.8135 4.0255 1.4460 1.2566 2.7183 1.6128 2.0995 1.7274 1.6898 1.3866 1.5075 1.5823 2.1623 1.2947 1.8238 2.1696 2.5452 1.1103 1.1710 1.4176 2.0907 2.4651 4.6239 1.1812 2.4651 1.7947 1.3359 1.3028 1.6494 1.3374 1.6766 5.7718 1.2401 7.6118 1.2796 1.2271 1.2838 3.1975 2.1855 2.3100 1.0499 1.1278 1.0542 1.0516 1.1075 1.9339 1.0763 1.0806 1.1382 1.0690 2.6201 7.0110 6.4795 6.5217 8.8386 6.4989 6.3379 1.0373 1.0390 1.0368 1.0363 1.0969 1.0963 1.0585 1.0989 1.0989 1.0981 1.0981 1.0890 1.0981 1.0964 1.1074 1.0876 1.0877 1.0871 1.0891 1.0888 1.0891 1.0931 1.0964 1.0957 1.0961 1.1004 0.0002 0.0004 0.0008 0.0010 0.0024 0.0039 0.0081 0.0121 0.0195 0.0212 0.0090 0.0311 0.0385 0.0314 0.0211 0.0229 0.0867 0.0734 0.0530 0.1044 0.1417 0.1864 0.1566 0.2494 0.2181 0.2247 0.2190 0.2206 0.2943 0.2868 0.2792 0.2691 0.3458 0.3953 0.4655 0.4452 0.4578 0.5853 1.0465 0.9402 1.2508 0.9964 1.5470 1.3539 0.7145 1.0863 1.6360 0.9440 0.7025 1.2337 1.4747 1.2980 0.5709 1.0732 0.5795 2.2567 0.7556 0.9280 1.3928 0.6908 1.1928 0.7477 0.7375 0.8198 0.7524 0.8271 0.7688 1.0352 2.3081 0.8313 0.7276 1.6247 0.9733 1.2864 1.0939 1.1022 0.9432 1.0310 1.0908 1.5845 0.9510 1.3622 1.6978 2.0366 0.8942 0.9511 1.1814 1.7658 2.1516 4.1084 1.0609 2.2453 1.7524 1.3337 1.3209 1.7046 1.4253 1.8546 6.4635 1.4053 8.6445 1.4538 1.4143 1.4841 3.7767 2.5922 2.8299 1.3081 1.4167 1.3273 1.3315 1.4127 2.4675 1.3736 1.3863 1.4744 1.3992 3.4486 10.3908 9.7255 9.8852 13.4806 10.0582 10.6054 5.3405 5.3809 5.4027 5.4137 5.9201 5.9371 5.7467 6.0538 6.0864 6.1295 6.1400 6.1362 6.2034 6.1954 6.3107 6.2412 6.2816 6.2785 6.3277 6.3466 6.3759 6.4160 6.4694 6.4711 6.4893 6.5346 0.2023 0.0405 0.1770 0.2685 1.5915 0.5140 0.0245 0.2612 1.8504 2.2850 0.3179 0.5748 0.4055 1.3471 0.5550 0.1429 2.2134 1.7427 0.1574 5.8196 1.6323 3.8873 1.7600 5.9494 9.0335 7.7536 2.3642 4.7606 1.4997 1.0306 2.1292 0.3218 4.0975 0.0317 25.2103 15.1683 1.6600 10.6573 20.0088 6.8764 2.8688 3.7863 2.4144 4.5503 21.2508 12.2617 12.9534 35.9633 60.4777 68.5023 33.8212 3.4629 7.9261 48.2044 5.9900 60.0604 6.8522 31.4215 47.3932 5.2537 40.8898 1.1237 0.3823 6.5960 0.8614 26.4795 2.0235 42.9791 0.5773 0.6383 2.3853 11.6616 24.8604 12.4480 26.2509 28.2668 6.3261 11.1313 5.9082 478.0159 14.3561 0.0469 3.1074 75.7501 7.6524 50.6856 22.3498 56.9436 183.1887 321.2333 17.0690 34.7326 53.1974 3.8733 0.2206 23.8444 9.3991 87.1775 2.8355 2.7245 0.1591 45.8238 8.1910 21.5539 2.1728 59.3730 2.5049 2.6016 23.9373 10.8585 7.3784 12.8466 156.2674 42.3645 1.7384 19.1127 10.9126 125.7926 1.7023 37.2394 104.7536 140.6536 26.2659 6.6735 50.5171 65.7674 26.0025 44.8983 10.9824 39.5033 38.0370 19.5374 47.2390 20.6161 29.0778 29.0910 9.7850 30.4352 6.5026 11.7591 13.8794 3.1301 10.8572 5.3359 4.1881 29.5840 10.1726 8.5451 4.0140 9.0278 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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