Gaussian 09 GINC-KIMIK2063 CBGUSER 000129707 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.35609999999974 0 1 AuxInfo=1/0/N:24,18,19,20,25,11,12,9,10,23,22,21,17,15,16,13,14,8,7,4,6,3,5,2,1/E:(2,3,4)(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:52SS1NNNN2NCCCCCC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s3;s3;s4s9;s4s10;s1s6s8;s2s3s5;s5;s1;s6s16;s8;s8;s8;s15;s15s16;s17s21;s21;s7;s9;s9;s10;s10;s11;s11;s12;s12;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s7;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23151.inp" -scrdir="/scratch/" chk=000129707.chk nprocshared=4 mem=3GB #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 000129707 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 32 32 14 14 14 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 24 24 24 25 25 25 13 16 14 9 10 14 11 12 34 7 14 15 13 17 25 46 13 18 19 20 11 26 27 12 28 29 30 31 32 33 21 22 17 22 23 35 36 37 38 39 40 41 42 43 23 24 44 45 47 48 49 50 51 52 1.7104 1.7243 1.6864 1.457 1.4569 1.3556 1.4678 1.4678 1.0196 1.4175 1.4061 1.4417 1.3126 1.3874 1.4613 1.0186 1.4791 1.5689 1.5687 1.5729 1.5268 1.0968 1.0957 1.527 1.0958 1.0968 1.0953 1.0971 1.0971 1.0952 1.3689 1.3768 1.3982 1.4042 1.4119 1.0959 1.0963 1.0962 1.0964 1.0962 1.0954 1.0959 1.0963 1.0956 1.398 1.4953 1.0852 1.0868 1.0934 1.0961 1.0944 1.0951 1.0943 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 11 11 12 7 7 14 13 5 5 25 13 13 13 18 18 19 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 9 9 30 4 4 4 10 10 32 1 1 6 2 2 3 5 5 21 1 1 17 6 6 16 8 8 8 35 35 36 8 8 8 38 38 39 8 8 8 41 41 42 15 15 23 15 15 16 17 17 21 21 21 21 47 47 48 7 7 7 50 50 51 1 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 10 14 14 12 34 34 14 15 15 17 25 46 46 18 19 20 19 20 20 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 8 8 3 5 5 21 22 22 17 22 22 16 23 23 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 24 24 16 44 44 21 45 45 47 48 49 48 49 49 50 51 52 51 52 52 89.6693 116.326 121.7229 121.7261 110.4006 109.2552 109.252 117.932 116.2513 125.5066 109.5677 111.6884 108.028 109.9264 112.1994 112.2164 115.6092 106.884 104.583 104.58 110.8379 107.3567 110.1247 110.0892 110.8712 107.4408 110.8374 109.8386 107.4442 110.8425 110.1646 107.601 111.621 109.0576 109.5333 109.3193 110.0697 107.128 111.6206 109.535 109.0729 110.0448 109.3205 107.1358 116.5099 119.1303 124.3598 118.1957 125.7326 116.004 118.9681 116.9957 124.0362 109.0907 129.0375 121.8718 115.1624 126.1573 118.6803 111.6467 110.7399 110.8878 107.6882 107.981 107.7385 110.5255 111.2822 111.9663 107.7309 107.7347 107.414 111.6551 110.34 111.4361 108.1292 107.6635 107.4478 118.9613 122.6152 118.4235 116.7038 122.4218 120.8733 119.7467 119.3395 120.9137 112.0996 111.2517 110.3663 106.1762 109.321 107.4346 111.5247 112.6059 108.6425 109.7501 107.0939 106.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 12 12 12 34 34 34 11 11 11 34 34 34 14 14 15 15 7 7 15 15 7 7 14 14 17 17 13 13 5 5 5 46 46 46 18 18 19 19 20 20 13 13 13 19 19 19 20 20 20 13 13 13 18 18 18 20 20 20 13 13 13 18 18 18 19 19 19 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 5 5 22 22 5 5 21 21 1 1 22 22 1 1 17 17 6 6 16 16 15 15 24 24 15 15 15 23 23 23 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 21 13 13 16 16 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 14 14 14 14 15 15 15 15 13 13 17 17 25 25 25 25 25 25 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 21 21 21 22 22 22 22 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 6 8 17 22 11 26 27 11 26 27 12 28 29 12 28 29 2 5 2 5 9 30 31 9 30 31 10 32 33 10 32 33 25 46 25 46 2 3 2 3 21 22 21 22 1 8 16 23 50 51 52 50 51 52 1 6 1 6 1 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 23 24 23 24 16 44 16 44 6 23 6 23 15 44 15 44 21 45 21 45 17 45 17 45 47 48 49 47 48 49 -0.0266 -179.9949 -0.0032 -179.9817 48.9992 -71.267 172.0555 -136.3628 103.371 -13.3065 -48.995 -171.8175 71.4176 136.3673 13.5447 -103.2202 87.1784 -90.0035 -98.4727 84.3454 57.9822 178.8747 -64.1781 178.151 -60.9566 55.9906 -57.9777 64.1521 -178.8816 -178.1484 -56.0186 60.9478 -125.633 113.3593 60.406 -60.6017 -170.2827 6.6574 3.0612 -179.9987 83.4631 -96.5619 -89.9804 89.9946 0.0475 -179.9861 -0.0497 179.9387 53.3335 -70.5639 171.1428 173.2307 49.3334 -68.96 179.9695 0.0038 59.6041 -120.3616 -60.2179 119.8165 -178.942 -58.9537 60.5979 -55.5316 64.4567 -175.9917 55.0043 174.9926 -65.4558 54.9635 174.6218 -65.1509 -68.4364 51.2219 171.4492 -178.9744 -59.316 60.9112 -177.2622 -56.9815 62.2991 -53.3694 66.9113 -173.8081 58.8256 179.1063 -61.6131 -52.414 -173.1537 69.4373 66.2115 -54.5283 -171.9372 -175.0379 64.2224 -53.1866 52.4086 -69.4275 173.168 174.6476 52.8115 -64.593 -66.3729 171.791 54.3865 179.9892 -0.0251 0.0161 -179.9982 -179.984 -0.3777 -0.0104 179.5959 0.0308 -179.9586 -179.989 0.0216 179.967 0.3542 -0.009 -179.6218 179.9963 0.1248 -0.0156 -179.8871 -0.0024 179.8669 -179.9888 -0.1194 45.6483 164.3691 -76.4683 -134.3659 -15.6452 103.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 312 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= 22578 NPrTT= 111289 LenC2= 17908 LenP2D= 53529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.02D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00150 0.00230 0.00230 0.00231 0.00657 0.00761 0.00954 0.01021 0.01049 0.01241 0.01396 0.01507 0.01537 0.01609 0.01806 0.01848 0.01921 0.02009 0.02030 0.02107 0.02144 0.02204 0.02249 0.02265 0.02619 0.02814 0.02959 0.03254 0.04269 0.04416 0.04723 0.04797 0.05020 0.05389 0.05394 0.05426 0.05441 0.05469 0.05558 0.05593 0.05593 0.05595 0.05806 0.06284 0.06420 0.07015 0.07112 0.07347 0.07426 0.07722 0.08249 0.08712 0.08914 0.09081 0.09198 0.09556 0.11854 0.12562 0.12581 0.12952 0.14982 0.15136 0.15794 0.15835 0.15936 0.15995 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16016 0.16040 0.16068 0.16104 0.16148 0.16192 0.16238 0.16475 0.22041 0.22664 0.23024 0.23726 0.24131 0.24370 0.24802 0.24944 0.25038 0.25192 0.25457 0.25885 0.26089 0.26227 0.26695 0.27310 0.28285 0.29652 0.31029 0.32516 0.32997 0.33575 0.33998 0.34009 0.34048 0.34085 0.34089 0.34097 0.34102 0.34111 0.34128 0.34134 0.34146 0.34149 0.34170 0.34186 0.34210 0.34218 0.34249 0.34251 0.34297 0.34320 0.34355 0.34418 0.34558 0.35007 0.35182 0.35348 0.35764 0.36365 0.36951 0.37475 0.37810 0.39746 0.40977 0.41559 0.42795 0.43613 0.44407 0.44546 0.44947 0.45881 0.46869 0.49451 0.51248 0.56535 0.59917 0.71952 RFO step: Lambda=-1.55862978D-07. 1 2 3 0.00116060 0.00000110 0.00000000 0.00000073 0.00000039 0.00000039 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 A93 A94 A95 A96 A97 A98 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 3.56776 3.41588 3.27966 2.80153 2.80379 2.60720 2.80064 2.79093 1.94133 2.72291 2.67033 2.75114 2.47997 2.66505 2.79256 1.95088 2.87171 2.93123 2.94446 2.94386 2.91348 2.09358 2.08141 2.92560 2.07062 2.09075 2.08813 2.10936 2.11518 2.08983 2.70752 2.67135 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-0.00005 -0.00011 -0.00007 -0.00003 -0.00007 0.00052 0.00056 0.00052 0.00037 0.00055 0.00040 0.00058 0.00041 0.00059 0.00008 0.00009 0.00007 0.00008 0.00009 0.00007 0.00001 0.00002 0.00000 -0.00008 -0.00009 -0.00008 -0.00012 -0.00013 -0.00012 -0.00005 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00007 0.00008 0.00007 -0.00001 0.00000 -0.00001 -0.00014 -0.00020 -0.00004 -0.00021 -0.00027 -0.00011 -0.00009 -0.00015 0.00001 0.00053 0.00053 0.00061 0.00093 0.00092 0.00100 0.00081 0.00080 0.00088 0.00034 0.00047 -0.00002 0.00010 -0.00041 -0.00049 -0.00003 -0.00011 -0.00012 -0.00006 -0.00007 -0.00001 0.00010 0.00019 0.00004 0.00013 0.00002 0.00007 -0.00004 0.00000 0.00006 0.00001 -0.00007 -0.00012 0.00173 0.00188 0.00201 0.00185 0.00201 0.00214 3.56681 3.41627 3.28000 2.80171 2.80392 2.60699 2.80060 2.79089 1.94131 2.72254 2.67013 2.75125 2.48020 2.66508 2.79255 1.95086 2.87170 2.93126 2.94446 2.94387 2.91344 2.09360 2.08143 2.92551 2.07058 2.09083 2.08818 2.10940 2.11527 2.08985 2.70756 2.67133 2.70537 2.65271 2.67040 2.08934 2.08463 2.08461 2.08738 2.08921 2.08832 2.08914 2.08708 2.08824 2.66496 2.86616 2.06631 2.06854 2.08859 2.08428 2.09684 2.08747 2.09969 2.08684 1.51588 1.96523 2.11924 2.18136 1.95555 1.97184 1.97029 2.07422 2.06347 2.10500 1.97720 2.00376 1.92090 1.96843 1.90660 1.90833 1.91060 1.91370 1.91335 1.91122 1.93004 1.88369 1.89021 1.90247 1.93155 1.92537 1.91021 1.91942 1.90541 1.92325 1.91208 1.89328 1.89616 1.90539 1.97693 1.90578 1.88698 1.89164 1.91669 1.97160 1.90595 1.88406 1.89735 1.88667 1.98971 2.07780 2.21567 2.15111 2.08328 2.04876 2.11427 2.04466 2.12167 1.93088 2.24439 2.10786 2.01110 2.18497 2.08708 1.90776 1.93860 1.93781 1.90099 1.90071 1.87715 1.93592 1.91137 1.94694 1.89181 1.88814 1.88817 1.91057 1.93662 1.94779 1.89220 1.88833 1.88683 2.06963 2.10890 2.10365 2.07346 2.07511 2.13451 2.10649 2.07136 2.10506 1.92285 1.93244 1.96203 1.88297 1.89625 1.86463 1.91643 1.99695 1.87802 1.88291 1.88815 1.89880 0.00179 -3.13933 -0.00146 3.12865 0.99081 -1.08873 3.11002 -1.96110 2.24256 0.15812 -0.97412 -3.08926 1.11861 1.96980 -0.14534 -2.22065 0.24219 -2.89068 -2.68531 0.46500 1.03379 3.11050 -1.06326 -3.00026 -0.92355 1.18587 -1.03995 1.06425 -3.11893 2.99328 -1.18570 0.91430 -2.51786 1.52206 0.92354 -1.31972 -2.49212 0.64111 0.34232 -2.80764 1.10618 -1.95939 -1.73011 1.48750 -0.00159 3.13949 0.00040 3.13391 1.09546 -1.02441 -3.13645 -2.96847 1.19485 -0.91719 -3.12867 0.01346 1.06023 -2.08082 -1.03344 2.10868 -3.14072 -1.04267 1.04527 -1.04974 1.04831 3.13624 1.04893 -3.13620 -1.04827 1.04470 3.13201 -1.06146 -1.04521 1.04210 3.13181 3.13800 -1.05788 1.03184 -3.12586 -1.03815 1.06740 -1.03477 1.05294 -3.12470 1.06542 -3.13006 -1.02451 -0.98580 -3.06227 1.16623 1.08234 -0.99413 -3.04882 -3.08039 1.12632 -0.92837 0.97762 -1.17874 3.06187 3.09044 0.93408 -1.10850 -1.11101 3.01581 0.97323 -3.05549 0.13386 0.00671 -3.08713 3.07203 -0.08519 0.00679 3.13277 0.00100 -3.13299 -3.13015 0.01905 3.13444 0.00903 -0.01966 3.13811 -3.13829 -0.02164 -0.00511 3.11154 -0.00743 -3.12359 3.08655 -0.02961 0.71622 2.79771 -1.40143 -2.37668 -0.29519 1.78884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000016 0.005435 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.345082e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 24 24 24 25 25 25 13 16 14 9 10 14 11 12 34 7 14 15 13 17 25 46 13 18 19 20 11 26 27 12 28 29 30 31 32 33 21 22 17 22 23 35 36 37 38 39 40 41 42 43 23 24 44 45 47 48 49 50 51 52 1.888 1.8076 1.7355 1.4825 1.4837 1.3797 1.482 1.4769 1.0273 1.4409 1.4131 1.4558 1.3123 1.4103 1.4778 1.0324 1.5196 1.5511 1.5581 1.5578 1.5417 1.1079 1.1014 1.5482 1.0957 1.1064 1.105 1.1162 1.1193 1.1059 1.4328 1.4136 1.4317 1.4038 1.4131 1.1056 1.1031 1.1031 1.1046 1.1056 1.1051 1.1055 1.1044 1.105 1.4102 1.5167 1.0934 1.0946 1.1052 1.103 1.1096 1.1046 1.1111 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 10 11 11 12 7 7 14 13 5 5 25 13 13 13 18 18 19 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 9 9 30 4 4 4 10 10 32 1 1 6 2 2 3 5 5 21 1 1 17 6 6 16 8 8 8 35 35 36 8 8 8 38 38 39 8 8 8 41 41 42 15 15 23 15 15 16 17 17 21 21 21 21 47 47 48 7 7 7 50 50 51 1 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 10 14 14 12 34 34 14 15 15 17 25 46 46 18 19 20 19 20 20 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 8 8 3 5 5 21 22 22 17 22 22 16 23 23 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 24 24 16 44 44 21 45 45 47 48 49 48 49 49 50 51 52 51 52 52 86.8489 112.6283 121.4232 124.9679 112.048 112.9735 112.8831 118.8146 118.2352 120.6083 113.2983 114.7903 110.0496 112.7761 109.2366 109.3394 109.4668 109.6497 109.628 109.5061 110.5812 107.9345 108.3035 108.998 110.6712 110.3121 109.4471 109.9634 109.1826 110.1809 109.5591 108.4869 108.6373 109.1668 113.2687 109.2004 108.1138 108.388 109.8208 112.962 109.1986 107.9499 108.7094 108.1022 113.9867 119.0458 126.9675 123.2482 119.3893 117.3608 121.1556 117.1355 121.5623 110.6433 128.599 120.7546 115.2227 125.186 119.5898 109.3086 111.0732 111.0275 108.9173 108.9011 107.5545 110.9191 109.5151 111.549 108.3928 108.1847 108.1841 109.47 110.9591 111.5972 108.4138 108.1934 108.1103 118.5747 120.8412 120.5272 118.8116 118.8813 122.3008 120.6964 118.6774 120.6105 110.1795 110.7181 112.4088 107.8758 108.6591 106.835 109.8006 114.4174 107.6038 107.8857 108.1836 108.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 12 12 12 34 34 34 11 11 11 34 34 34 14 14 15 15 7 7 15 15 7 7 14 14 17 17 13 13 5 5 5 46 46 46 18 18 19 19 20 20 13 13 13 19 19 19 20 20 20 13 13 13 18 18 18 20 20 20 13 13 13 18 18 18 19 19 19 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 5 5 22 22 5 5 21 21 1 1 22 22 1 1 17 17 6 6 16 16 15 15 24 24 15 15 15 23 23 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 13 13 16 16 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 14 14 14 14 15 15 15 15 13 13 17 17 25 25 25 25 25 25 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 21 21 21 22 22 22 22 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 6 8 17 22 11 26 27 11 26 27 12 28 29 12 28 29 2 5 2 5 9 30 31 9 30 31 10 32 33 10 32 33 25 46 25 46 2 3 2 3 21 22 21 22 1 8 16 23 50 51 52 50 51 52 1 6 1 6 1 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 23 24 23 24 16 44 16 44 6 23 6 23 15 44 15 44 21 45 21 45 17 45 17 45 47 48 49 47 48 0.115 -179.8673 -0.0934 179.2516 56.7485 -62.3965 178.1731 -112.4556 128.3994 8.969 -55.7804 -176.9452 64.1364 112.9718 -8.193 -127.1114 13.952 -165.5708 -153.8682 26.6089 59.2441 178.2349 -60.901 -171.8998 -52.909 67.9551 -59.5875 60.9762 -178.7019 171.509 -67.9273 52.3946 -144.3302 87.1714 52.9254 -75.573 -142.7003 36.8417 19.6229 -160.8351 63.3338 -112.3315 -99.0895 85.2452 -0.1019 179.8788 0.026 179.5663 62.7692 -58.6927 -179.7014 -170.1105 68.4276 -52.5811 -179.2809 0.7394 60.7242 -119.2556 -59.2352 120.7851 -179.9545 -59.7456 59.8856 -60.1506 60.0582 179.6895 60.0989 -179.6922 -60.061 59.862 179.4564 -60.8124 -59.8791 59.7154 179.4465 179.7972 -60.6083 59.1228 -179.0983 -59.4818 61.1581 -59.2924 60.324 -179.036 61.0445 -179.339 -58.6991 -56.474 -175.4438 66.8224 62.0255 -56.9442 -174.6781 -176.4884 64.5418 -53.1921 55.983 -67.5672 175.3972 177.0161 53.4659 -63.5697 -63.7026 172.7472 55.7116 -175.0863 7.6426 0.386 -176.8851 176.0374 -4.8526 0.3909 179.501 0.0641 -179.5038 -179.3403 1.0918 179.5844 0.5064 -1.1288 179.7932 -179.8121 -1.244 -0.2903 178.2777 -0.4292 -178.9695 176.8507 -1.6896 40.9375 160.1892 -80.4114 -136.2803 -17.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.35609999999974 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-0.00013 0.00018 0.00012 0.00018 0.00016 0.00092 0.00037 -0.00014 0.00013 0.00018 0.00009 0.00014 0.00003 -0.00354 -0.00567 0.00393 -0.00270 0.00018 0.00771 -0.00036 -0.00335 -0.00390 0.00638 0.00117 0.00364 -0.00646 0.01191 0.00015 0.00078 -0.01784 -0.00364 0.00127 -0.00343 0.00425 -0.00251 0.00736 0.00341 -0.00299 0.00062 -0.01822 0.02156 0.01740 0.01140 -0.00254 -0.00197 0.00447 -0.00128 0.01466 0.04020 -0.03913 0.03364 0.07017 0.04667 0.06156 0.11825 0.01624 -0.05767 -0.00931 -0.01130 0.00470 0.00388 -0.04238 -0.02593 0.00035 -0.00442 0.00677 -0.01976 0.00487 -0.01845 -0.00883 0.00427 -0.03197 0.01666 0.03613 0.00322 -0.03437 -0.06895 -0.04866 0.03059 0.00050 -0.00715 0.03827 0.06383 -0.06883 0.03782 0.01963 -0.05684 -0.03764 -0.04240 -0.01561 -0.37443 -0.05115 -0.04279 -0.06446 0.14264 0.17741 0.17978 0.01054 0.12897 0.21784 0.12710 0.10686 -0.39258 0.03836 -0.39929 -0.20608 -0.06567 0.68650 0.53445 -0.13872 -0.73418 0.03282 0.00221 1.23138 -0.06536 0.03154 0.11325 0.98811 0.23235 -0.36579 0.33314 -0.25078 0.10673 -0.11004 -0.12570 -0.26725 -0.17414 0.11196 0.22554 -0.07934 0.14737 -0.05671 0.12460 0.11091 0.38340 0.32494 -0.08180 0.19465 -0.02928 0.40021 0.58540 -0.12190 0.13702 -0.06096 0.06307 -0.31220 0.05378 0.16617 -0.22655 0.03831 -0.07639 0.76193 -0.13389 0.38614 0.37416 0.22190 -0.04396 0.10570 -0.03040 -0.04568 -0.12176 0.16655 0.25947 -0.32406 -0.01032 0.01429 0.02048 0.03441 0.06531 -0.33031 0.10445 0.05647 -0.02092 -0.16011 0.32848 -0.08497 -0.27773 0.07926 0.14851 -0.48681 0.81990 -0.17178 -0.55147 -0.05110 -0.10096 -0.65291 -0.35937 -0.40532 -0.07895 0.16103 1.00578 -0.02182 0.20240 0.23589 0.08908 0.12573 -0.32595 -0.08253 -0.09854 0.17051 -0.50650 0.32366 0.18405 0.44784 0.14583 -0.10295 0.10131 0.53200 -0.18926 0.47347 0.19592 -0.39651 -0.18891 -0.01059 0.28262 -0.79919 -0.76401 -0.33955 -0.59708 0.16154 0.02994 -0.06743 0.12366 -0.37109 -0.29140 0.07635 -0.82773 0.09920 -0.14564 0.15761 0.06483 -0.15174 0.58485 0.54385 -1.18213 0.97803 -0.17355 -0.55576 -0.05582 -0.18855 0.40473 0.18746 -0.10345 0.03211 -0.36076 0.30165 0.13290 1.57198 0.47713 0.02742 -0.34705 -1.44297 -0.15775 -0.13718 -0.20642 -0.11137 -0.00635 -0.12992 0.09616 0.06223 -0.25187 -0.03164 0.08406 0.34202 0.16794 -0.01036 -0.11164 -0.01023 -0.01601 -0.01842 -0.00711 -0.01875 0.01441 -0.04942 -0.06557 -0.06429 0.02515 -0.01164 -0.06201 0.02127 -0.11163 0.04997 0.00304 -0.04492 -0.00248 -0.01440 0.00551 0.00749 -0.01663 -0.00279 -0.02429 0.02517 -0.01933 0.01217 0.00364 0.02103 -0.00019 0.00583 -0.00903 -0.01377 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.7876 -0.3446 3.6544 3.7542 -151.6051 -154.6680 -169.9520 6.5883 -0.4680 0.9088 7.1366 4.0738 -11.2103 6.5883 -0.4680 0.9088 -18.2300 49.0730 72.5642 42.2248 -36.9348 -54.0630 -2.5121 16.5243 15.8551 4.3746 -15061.8924 -1619.8648 -1287.7131 4.5009 -391.2605 -172.7424 -3.6503 179.9037 11.2104 -2936.1451 -3024.1021 -503.8626 67.9329 37.1634 -46.2970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.35609999999974 AuxInfo=1/0/N:24,18,19,20,25,11,12,9,10,23,22,21,17,15,16,13,14,8,7,4,6,3,5,2,1/E:(2,3,4)(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:52SS1NNNN2NCCCCCC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s3;s3;s4s9;s4s10;s1s6s8;s2s3s5;s5;s1;s6s16;s8;s8;s8;s15;s15s16;s17s21;s21;s7;s9;s9;s10;s10;s11;s11;s12;s12;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s7;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3956002 0.0843484 0.0802732 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= 299 299 300 301 301 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111289 LenC2= 18042 LenP2D= 53638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.53D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1769.90879357477 -1770.04640314129 -0.137609566524 -1770.20611769882 -0.159714557523 -1767.83233588122 2.373781817596 -1770.09508988486 -2.262754003645 -1770.26044973519 -0.165359850323 -1770.41765616368 -0.157206428495 -1770.42203915413 -0.004382990451 -1770.42330499934 -0.001265845210 -1770.42458556461 -0.001280565270 -1770.42462944576 -0.000043881145 -1770.42464434505 -0.000014899289 -1770.42447284041 0.000171504636 -1770.42448403388 -0.000011193468 -1770.42448053121 0.000003502669 -1770.42448499051 -0.000004459305 -1770.42448521418 -0.000000223668 -1770.42448522684 -0.000000012662 -1770.42448522733 -0.000000000488 -1770.42448522745 -0.000000000118 -1770.42448522742 0.000000000034 -1770.42448523 21 1.765185543892e+03 -9.280634784050e+03 3.183920488064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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. -3.09878966e-01 -1.35575635e-01 1.43776122e+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 16 16 7 7 7 7 7 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 0.010993521 -0.075233167 0.008151418 -0.021897240 0.003256856 -0.017420591 0.032446149 -0.008229163 0.005031712 -0.001324464 0.001931042 0.014330431 0.006029465 -0.002239643 -0.017485657 -0.005252976 0.017332810 -0.002525658 0.007558533 -0.005413090 0.003625227 -0.060012471 -0.005153481 -0.004751174 -0.000094358 -0.004178659 0.003740992 -0.001095159 0.005489388 0.007371919 0.005174663 0.007095236 -0.002513430 0.001830832 -0.007929781 -0.000582503 -0.039215920 0.024966867 -0.010050246 -0.022305443 0.009001807 -0.001004468 0.038013611 -0.032498044 -0.004360373 0.032328255 -0.004411057 0.004145440 0.010002537 0.029905807 -0.001367534 0.012970888 0.000871839 0.004356858 0.009480308 0.005387319 0.002862648 0.018026884 0.002790999 -0.000797627 -0.023733003 0.045053375 -0.008549133 -0.026414367 -0.015139187 -0.000818962 -0.008283889 -0.001191797 0.000488172 0.003656230 0.004965822 -0.003800162 0.001938578 -0.004374275 0.014488314 0.006126336 0.005051978 0.010555448 -0.001712655 0.003140441 -0.005360648 -0.002651232 -0.003834813 -0.004103683 0.004950694 -0.005303836 0.012143607 0.004590862 0.005657400 0.002920722 -0.006767783 0.003256989 -0.013152627 -0.008276928 -0.003546135 -0.012403287 0.002172674 -0.006095976 0.004448404 0.010206313 -0.001816724 0.001190304 -0.004185539 -0.005988128 0.000082828 0.001992894 0.004272842 0.003164411 0.002736076 0.002715990 -0.003469355 0.001026542 0.003297257 0.005537739 -0.004653753 0.000945883 -0.003536721 0.004004666 -0.006229989 0.000354795 -0.004650708 0.002190952 0.003420508 0.001343355 0.002384257 -0.005846963 0.003451644 -0.006823290 0.000609668 0.004861332 -0.003182886 -0.000660413 -0.002148345 0.004163304 -0.001254995 0.003698894 0.013453437 0.004151872 0.007068963 -0.002742359 -0.001896270 -0.003307073 0.003274072 0.000321219 0.005720306 0.004411066 0.006980275 0.000736920 -0.002673009 -0.003590803 -0.012114988 -0.002839008 0.001481271 0.004959371 0.000802461 0.005347083 0.075233167 0.013144661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1770.49028668784 -1770.49030500353 -0.000018315694 -1770.49030435218 0.000000651355 -1770.49030520054 -0.000000848358 -1770.49030522584 -0.000000025304 -1770.49030523109 -0.000000005253 -1770.49030523149 -0.000000000399 -1770.49030523154 -0.000000000052 -1770.49030523156 -0.000000000015 -1770.49030523 9 1.763448960953e+03 -9.236504436088e+03 3.163159250011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.108864 -88.011177 -14.054756 -14.032404 -14.031382 -14.006392 -13.984348 -9.994094 -9.967830 -9.946540 -9.941091 -9.940365 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0.092716 0.096638 0.099707 0.103218 0.113468 0.115035 0.119562 0.119867 0.120699 0.121122 0.128225 0.130227 0.135541 0.138386 0.143568 0.147063 0.149795 0.156698 0.160189 0.164387 0.166303 0.168473 0.172070 0.173697 0.174836 0.177622 0.181151 0.184248 0.187878 0.192610 0.197900 0.202238 0.204965 0.207764 0.208697 0.209716 0.216348 0.217729 0.224939 0.232625 0.239085 0.241086 0.250341 0.259875 0.268807 0.272735 0.279541 0.284548 0.286966 0.293341 0.301230 0.304180 0.309253 0.312610 0.318219 0.322547 0.328482 0.331725 0.333457 0.336595 0.343109 0.350349 0.352611 0.362411 0.366148 0.369475 0.370829 0.378035 0.380718 0.384502 0.388240 0.392954 0.403620 0.405423 0.413455 0.417468 0.424814 0.434712 0.437144 0.439485 0.443884 0.456281 0.464872 0.467441 0.473856 0.483151 0.489030 0.495191 0.503841 0.509626 0.511916 0.533158 0.534633 0.546963 0.558865 0.566548 0.568421 0.584454 0.588049 0.591995 0.607061 0.614387 0.618621 0.628551 0.648038 0.651985 0.662950 0.670305 0.677269 0.690941 0.714099 0.724060 0.742820 0.755259 0.770281 0.779077 0.800105 0.813348 0.831709 0.848911 0.856171 0.862423 0.872719 0.889500 0.899840 0.904960 0.911597 0.923251 0.931225 0.947373 0.955410 0.960083 0.967843 0.974996 0.994007 1.007553 1.012583 1.025933 1.045913 1.055943 1.063715 1.064403 1.071916 1.083297 1.087800 1.095037 1.106097 1.114227 1.118524 1.124580 1.129260 1.138915 1.139574 1.145154 1.149419 1.153971 1.159576 1.177922 1.184053 1.197709 1.223478 1.259822 1.266243 1.288872 1.315559 1.322325 1.368965 1.384629 1.414533 1.424820 1.446344 1.476560 1.484279 1.519974 1.563110 5.121683 5.137096 5.189653 5.224140 5.253986 5.268198 7.475859 7.530480 22.323789 22.445167 22.471709 22.493198 22.535254 22.556146 22.566257 22.595398 22.606511 22.617159 22.624834 22.639763 22.646623 22.665286 22.681622 22.704298 22.728014 22.799404 31.457892 31.484707 31.520250 31.536062 31.565050 191.723412 191.804745 121.095811 121.096104 22.047404 22.049813 22.046678 22.044989 22.049561 15.959899 15.954354 15.955765 15.953585 15.952581 15.959713 15.957308 15.957853 15.958562 15.957273 15.955035 15.958638 15.953433 15.953464 15.955580 15.956609 15.956600 15.956288 18.392610 18.391429 17.454865 17.459835 17.470836 17.450018 17.463640 17.469235 1.873416 1.843037 1.816124 1.836538 1.678295 1.737167 1.512849 1.866782 1.484613 1.752341 1.747894 1.774737 1.637899 1.340473 1.595996 1.530209 1.689422 1.582714 1.702647 1.590781 1.559174 1.567484 1.566705 1.301818 1.513585 1.525646 1.334391 1.398873 1.412614 1.317193 1.226921 1.126156 1.402709 1.026548 1.286214 1.211130 1.175321 1.224639 1.030281 1.200412 1.265862 1.056716 1.328178 1.324603 1.374719 1.022435 1.194512 1.373117 1.521042 1.061419 1.454624 1.225383 1.428559 1.316677 1.329426 1.660951 1.504424 1.446759 1.299127 1.450885 1.940062 1.646961 1.615711 1.537849 1.813207 1.730450 1.742861 1.860849 1.724783 1.734822 1.750411 2.005554 1.828594 2.273786 1.558369 1.350930 1.728767 1.736145 1.747434 1.375665 1.258265 1.724734 1.472345 1.334009 1.215106 1.348324 1.174887 1.261389 1.155139 1.272583 1.257044 1.281371 1.367321 1.335981 1.242948 1.135587 1.276478 1.274573 1.438659 1.149326 1.029499 1.188536 0.926667 1.395753 1.410627 1.373146 1.401740 1.311895 1.258725 1.210977 1.633928 1.365815 1.471829 1.333718 1.372789 1.465191 1.356450 1.577292 1.586157 1.485427 1.780474 1.488012 1.359711 1.385984 1.618697 1.496356 1.237954 1.298142 1.551965 1.713899 1.574886 1.597827 1.692919 1.270568 1.839324 1.333737 2.022046 2.097722 1.709771 1.789822 1.965055 1.838048 2.173666 2.318254 2.066668 1.855028 2.107219 1.569136 1.450377 1.864399 2.290155 2.011771 2.232529 2.194987 2.311764 2.192691 2.555205 2.222687 2.243082 2.249917 2.383011 2.313638 2.192454 2.252858 2.083338 2.324813 1.903645 2.090321 2.285899 2.091733 2.284090 2.489037 2.278835 2.264623 2.279567 2.047967 2.038973 1.907858 2.083590 2.431305 2.252476 2.979724 2.646557 2.659814 2.219120 2.732022 2.194735 2.304792 2.449769 2.284199 2.479000 2.447204 2.372650 2.407536 2.300124 2.432266 2.500894 2.670848 2.450739 2.613404 2.805739 2.871902 2.764238 3.036997 2.927007 2.833489 2.839352 2.819046 3.179115 2.804233 2.965872 2.936326 2.790490 2.978946 2.883101 2.920582 2.930333 2.817121 2.781238 2.689700 2.891637 2.769993 2.697715 2.660367 2.739883 2.674883 2.772105 2.672021 2.747171 2.693743 2.577671 2.840616 2.600792 2.770139 2.731010 2.753544 2.809192 2.866416 2.858501 2.744249 2.578870 2.873847 2.945548 2.751298 2.856563 2.898357 3.091074 3.491202 3.612080 3.269395 3.331842 3.710798 3.956570 4.313175 13.836513 13.883965 13.854066 13.920181 13.850858 13.859138 29.755594 29.838274 57.408816 57.394558 57.408344 57.407122 57.397875 57.410612 57.412476 57.397481 57.402607 57.382099 57.398076 57.393628 57.398471 57.389295 57.395469 57.389198 57.400251 57.386024 80.060935 80.073146 80.070857 80.078545 80.070324 495.195387 495.383808 1.763448960953D+03 PT18592.200S Wed Jul 5 07:49:01 2017 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74101 1.22737 0.97762 1.00610 1.08576 0.83275 1.79205 1.80062 1.80634 0.21084 0.20923 0.20894 0.63122 0.74417 0.80989 0.24793 0.48526 0.80982 0.74103 1.22737 0.97750 1.00853 1.06870 0.84279 1.80962 1.79651 1.79049 0.20990 0.21257 0.21318 0.83402 0.65415 0.58519 0.91070 0.73456 0.32523 1.15889 0.83138 0.79889 0.62240 0.94960 0.93183 1.28603 0.04535 0.08016 0.35603 1.15937 0.83098 0.83862 0.75505 0.93140 0.90326 1.21176 0.12924 0.05303 0.45851 1.15923 0.83091 0.81998 0.76347 0.96745 1.18604 0.90099 0.08179 0.41305 0.03680 1.15974 0.83024 0.88760 0.74858 0.98169 1.07548 0.88219 0.00320 0.13467 0.26498 1.15945 0.83075 0.85116 0.77119 1.22358 0.96703 0.81832 0.45539 0.12149 0.06375 1.17435 0.81393 0.72135 0.52876 0.84572 0.87570 0.85633 0.02851 -0.01258 -0.02839 1.17430 0.81419 0.73740 0.59603 0.84874 0.84878 0.95335 0.05995 0.12735 0.17678 1.17429 0.81419 0.73722 0.59773 0.90223 0.81346 0.93629 0.09383 0.10006 0.16537 1.17428 0.81420 0.73321 0.61737 0.89726 0.84249 0.91669 0.14008 0.09625 0.19219 1.17428 0.81419 0.73293 0.61980 0.85394 0.86680 0.93535 0.09652 0.12792 0.20432 1.17438 0.81378 0.77294 0.53192 0.94706 0.85888 0.80239 -0.08022 0.13475 0.30369 1.17453 0.81403 0.77265 0.55337 0.85163 0.74620 0.91938 0.19872 0.29322 0.07484 1.17425 0.81381 0.75874 0.32763 0.81902 0.95645 0.85460 -0.10401 -0.12239 0.20540 1.17425 0.81377 0.74095 0.70247 0.93243 0.88494 0.84780 0.07006 0.03553 0.28783 1.17429 0.81385 0.76899 0.28755 0.87272 0.93219 0.82351 0.03176 -0.26057 0.19289 1.17426 0.81422 0.72739 0.69856 0.89269 0.87692 0.93354 0.19495 0.13987 0.25125 1.17427 0.81424 0.72654 0.69880 0.91558 0.91096 0.87646 0.21195 0.21077 0.16292 1.17427 0.81424 0.72678 0.69777 0.92054 0.89781 0.88243 0.21352 0.19415 0.17360 1.17430 0.81381 0.75764 0.34607 0.92989 0.91837 0.77861 -0.14506 -0.18948 0.19759 1.17429 0.81391 0.74869 0.54112 0.91070 0.95213 0.78941 0.07014 0.18802 0.20265 1.17433 0.81393 0.74930 0.58547 0.92141 0.94041 0.77375 0.11651 0.25724 0.23537 1.17413 0.81426 0.72252 0.72714 0.93045 0.90072 0.92840 0.24166 0.19395 0.21348 1.17422 0.81434 0.73516 0.69047 0.93052 0.89065 0.88617 0.18216 0.17155 0.17650 0.51760 0.25940 0.51719 0.27322 0.51756 0.27380 0.51853 0.25951 0.52007 0.26836 0.51919 0.27664 0.51929 0.27757 0.52003 0.26736 0.51457 0.22199 0.51538 0.28064 0.51334 0.25861 0.51291 0.25699 0.51419 0.25519 0.51403 0.26110 0.51533 0.26701 0.51384 0.26251 0.51393 0.25365 0.51556 0.26825 0.51607 0.21488 0.51697 0.21483 0.51050 0.20745 0.51047 0.22173 0.51368 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74107 1.22729 0.97880 1.00613 1.08365 0.87142 1.79077 1.79765 1.80643 0.21162 0.21064 0.20972 0.60560 0.69299 0.79945 0.34568 0.55198 0.85333 0.74103 1.22738 0.97746 1.00903 1.06157 0.86517 1.80495 1.79848 1.79260 0.21087 0.21225 0.21302 0.76945 0.68033 0.61008 0.85215 0.75380 0.46244 1.15918 0.83112 0.82067 0.67834 0.96720 1.05793 1.05068 0.03998 0.25744 0.18552 1.15935 0.83107 0.83277 0.74896 1.05951 0.97655 1.00996 0.29255 0.17655 0.20473 1.15919 0.83106 0.81101 0.76265 0.93893 1.24484 0.87131 0.13290 0.43463 0.04387 1.15974 0.83028 0.88556 0.74848 1.00096 1.04800 0.88412 0.07262 0.11528 0.26031 1.15943 0.83091 0.84319 0.76387 1.21373 0.97952 0.80910 0.45358 0.17457 0.08317 1.17438 0.81392 0.72537 0.52445 0.82976 0.87731 0.86273 0.04788 -0.03601 -0.02245 1.17431 0.81417 0.73620 0.61249 0.84368 0.91744 0.87860 0.10109 0.11707 0.14144 1.17432 0.81414 0.73711 0.61402 0.96314 0.81227 0.86062 0.18042 0.06343 0.10911 1.17433 0.81428 0.73299 0.62200 0.93759 0.83135 0.86193 0.22674 0.08102 0.12721 1.17433 0.81425 0.73148 0.62746 0.85709 0.89437 0.87728 0.14653 0.14947 0.13521 1.17467 0.81373 0.77073 0.56709 0.89031 0.81965 0.77135 -0.02033 0.12915 0.26845 1.17456 0.81419 0.77167 0.49899 0.81926 0.79231 0.88543 0.17243 0.23889 0.10004 1.17438 0.81391 0.75555 0.39895 0.80216 0.92765 0.83212 -0.12140 -0.09696 0.20411 1.17438 0.81382 0.73777 0.71508 0.92838 0.84462 0.82420 0.07593 0.02640 0.26563 1.17436 0.81393 0.76776 0.32046 0.84010 0.92594 0.83021 0.04998 -0.28669 0.17288 1.17426 0.81424 0.72652 0.70564 0.88599 0.88414 0.93247 0.19073 0.14187 0.24270 1.17428 0.81427 0.72586 0.70289 0.91734 0.88449 0.89494 0.20741 0.17882 0.18781 1.17428 0.81427 0.72575 0.70370 0.92317 0.91647 0.85782 0.20954 0.22641 0.13527 1.17439 0.81387 0.75519 0.39872 0.91395 0.88809 0.77643 -0.17236 -0.16501 0.19941 1.17434 0.81395 0.74928 0.55484 0.90994 0.92851 0.79062 0.08759 0.17215 0.21597 1.17434 0.81397 0.74872 0.58242 0.92278 0.92473 0.78014 0.12664 0.24358 0.24276 1.17418 0.81429 0.72056 0.74407 0.93253 0.88409 0.91903 0.27165 0.18852 0.20695 1.17427 0.81440 0.73451 0.69052 0.92663 0.89592 0.85834 0.19190 0.17770 0.14885 0.51222 0.26591 0.50464 0.25273 0.51551 0.25518 0.51189 0.26177 0.51486 0.26811 0.51009 0.27316 0.51071 0.29981 0.51477 0.26889 0.50616 0.22404 0.51097 0.28744 0.50983 0.26346 0.50968 0.26150 0.51023 0.26210 0.51035 0.27237 0.51066 0.27016 0.51039 0.27344 0.50994 0.25901 0.51066 0.27023 0.51237 0.22642 0.51312 0.22551 0.50102 0.20562 0.50349 0.22619 0.51067 0.25063 0.51007 0.27996 0.51281 0.26233 0.50997 0.26037 0.51065 0.26306 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 S S N N N N N 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 0.215777 -0.042056 -0.048067 -0.292007 -0.230399 -0.005333 -0.311076 0.202654 -0.336481 -0.328565 -0.409435 -0.407460 -0.184807 -0.267775 0.309528 -0.406195 0.391072 -0.698564 -0.688100 -0.686667 0.417317 -0.397199 -0.560086 -0.855860 -0.613059 0.221862 0.242629 0.229311 0.226332 0.217034 0.216745 0.189479 0.216333 0.269800 0.201592 0.226712 0.228818 0.227665 0.217279 0.219182 0.216176 0.231050 0.219114 0.261208 0.261366 0.293357 0.270319 0.238698 0.209965 0.224854 0.229669 0.226297 0.00000 2.81969258e-01 -9.71028461e-01 1.39911530e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7167 -2.4681 3.5562 4.3877 -147.8397 -157.4484 -163.0788 -3.1523 4.8615 8.6959 8.2826 -1.3261 -6.9565 -3.1523 4.8615 8.6959 -50.6047 -22.7052 63.8285 29.3716 -79.6131 -39.0247 21.0012 -12.9110 23.6265 17.9995 -14246.0618 -2127.2343 -1616.9560 -220.2763 -207.1705 -443.9522 -107.2954 13.4800 -133.9423 -2705.0634 -2645.7693 -643.5516 47.3706 -6.9114 -141.6605 0 -1770.4903052 4.603E-9 3.422E-5 6.1579165,-0.9859118,-5.1720047,-2.3436435,3.614396,6.4652232 C01 [X(C18H27N5S2)] 0.2819693 -0.9710285 1.3991153 @ -0.000125383 0.000045387 -0.000000147 -0.000042473 0.000048370 -0.000057720 -0.000113048 0.000045841 -0.000008312 -0.000016447 -0.000013186 -0.000017120 0.000097485 0.000082135 0.000020469 -0.000021024 0.000099426 0.000030937 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-0.000000241 0.000001422 0.000004524 -0.000000662 -0.000002867 0.000000721 0.000001342 0.000004548 0.000006456 0.000004075 0.000002782 0.000010645 0.000004924 0.000002000 0.000003361 0.000003641 -0.000005995 0.000007919 -0.000004930 0.000003036 -0.000001520 -0.000000803 -0.000006840 0.000009539 0.000004204 0.000002449 0.000010300 -0.000001724 0.000002424 0.000004648 -0.000005251 -0.000008658 -0.000005963 -0.000010489 0.000003062 0.000003728 0.000006570 0.000008414 -0.000004982 0.000004544 0.000012017 -0.000008981 0.000005319 -0.000002865 -0.000000285 0.000011437 0.000018267 -0.000000225 0.000015040 0.000000470 -0.000016405 -0.000001702 -0.000008352 -0.000007498 -0.000004300 0.000004903 -0.000007764 -0.000001104 350.35609999999974 AuxInfo=1/0/N:24,18,19,20,25,11,12,9,10,23,22,21,17,15,16,13,14,8,7,4,6,3,5,2,1/E:(2,3,4)(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:52SS1NNNN2NCCCCCC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s3;s3;s4s9;s4s10;s1s6s8;s2s3s5;s5;s1;s6s16;s8;s8;s8;s15;s15s16;s17s21;s21;s7;s9;s9;s10;s10;s11;s11;s12;s12;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s7;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000129707 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H27N5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.35609999999974 0 1 AuxInfo=1/0/N:24,18,19,20,25,11,12,9,10,23,22,21,17,15,16,13,14,8,7,4,6,3,5,2,1/E:(2,3,4)(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:52SS1NNNN2NCCCCCC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s3;s3;s4s9;s4s10;s1s6s8;s2s3s5;s5;s1;s6s16;s8;s8;s8;s15;s15s16;s17s21;s21;s7;s9;s9;s10;s10;s11;s11;s12;s12;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s7;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17614.inp" -scrdir="/scratch/" chk=000129707-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 000129707 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 32 32 14 14 14 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000072 0.077080 0.023873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.554929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2539.4059682943 320 732 320 101 101 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 C18H27N5S2 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 0 350.35609999999974 AuxInfo=1/0/N:24,18,19,20,25,11,12,9,10,23,22,21,17,15,16,13,14,8,7,4,6,3,5,2,1/E:(2,3,4)(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:52SS1NNNN2NCCCCCC3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s3;s3;s4s9;s4s10;s1s6s8;s2s3s5;s5;s1;s6s16;s8;s8;s8;s15;s15s16;s17s21;s21;s7;s9;s9;s10;s10;s11;s11;s12;s12;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s7;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3956002 0.0843484 0.0802732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111289 LenC2= 18042 LenP2D= 53638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.53D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 304 305 305 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1770.01617658002 -1769.98861088544 0.027565694581 -1770.30915507669 -0.320544191243 -1770.27550134940 0.033653727283 -1770.47905601518 -0.203554665776 -1770.48813037050 -0.009074355326 -1770.48967745095 -0.001547080448 -1770.49003264071 -0.000355189754 -1770.49006228840 -0.000029647695 -1770.49006503616 -0.000002747762 -1770.49013967793 -0.000074641764 -1770.49015200502 -0.000012327089 -1770.49014981954 0.000002185473 -1770.49015233497 -0.000002515425 -1770.49015241067 -0.000000075706 -1770.49015241227 -0.000000001600 -1770.49015241244 -0.000000000167 -1770.49015241240 0.000000000042 -1770.49015241246 -0.000000000062 -1770.49015241 19 1.763449772190e+03 -9.236506354937e+03 3.163160462040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 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= 939523252 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= 670000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 7.18D+02 9.26D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.40D+02 2.91D+00. 156 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 9.75D-01 9.24D-02. 156 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 3.96D-04 1.65D-03. 92 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 3.97D-08 2.23D-05. 9 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 3.08D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.75D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.114 7.746 245.464 7.298 -8.896 214.229 625.887 18.836 492.745 41.404 -38.980 413.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8878S Wed Jul 5 08:26:16 2017 -88.10884 -88.01116 -14.05474 -14.03241 -14.03135 -14.00638 -13.98434 -9.99406 -9.96781 -9.94653 -9.94108 -9.94036 -9.93374 -9.93039 -9.92866 -9.92630 -9.92196 -9.92079 -9.92023 -9.91524 -9.90768 -9.89312 -9.88979 -9.88870 -9.88071 -7.71009 -7.61306 -5.73183 -5.72792 -5.72132 -5.63705 -5.62905 -5.62395 -0.93096 -0.88761 -0.87460 -0.82051 -0.79246 -0.76464 -0.74738 -0.72896 -0.69921 -0.68738 -0.68290 -0.65949 -0.62534 -0.62100 -0.61666 -0.61418 -0.60398 -0.58811 -0.56911 -0.54433 -0.54041 -0.52751 -0.50496 -0.48987 -0.47366 -0.46648 -0.44987 -0.43464 -0.42864 -0.42395 -0.41393 -0.40908 -0.40214 -0.39786 -0.39739 -0.39543 -0.38874 -0.37817 -0.37605 -0.37138 -0.36754 -0.36412 -0.35677 -0.34926 -0.34765 -0.34367 -0.33490 -0.32822 -0.32724 -0.31952 -0.31700 -0.31334 -0.31158 -0.30231 -0.30149 -0.29807 -0.29303 -0.28787 -0.28644 -0.26198 -0.22491 -0.22404 -0.21727 -0.20449 -0.18676 -0.17584 -0.16970 -0.15563 -0.06750 -0.04218 -0.03287 -0.01588 -0.00626 0.03860 0.04769 0.05952 0.07291 0.07753 0.08711 0.09273 0.09667 0.09971 0.10323 0.11347 0.11505 0.11957 0.11987 0.12070 0.12113 0.12824 0.13024 0.13555 0.13840 0.14360 0.14708 0.14980 0.15671 0.16020 0.16439 0.16631 0.16848 0.17208 0.17371 0.17483 0.17763 0.18116 0.18425 0.18788 0.19262 0.19790 0.20225 0.20497 0.20779 0.20870 0.20973 0.21636 0.21780 0.22496 0.23264 0.23909 0.24111 0.25036 0.25991 0.26884 0.27277 0.27956 0.28458 0.28698 0.29337 0.30127 0.30423 0.30927 0.31263 0.31824 0.32261 0.32851 0.33173 0.33347 0.33662 0.34312 0.35036 0.35264 0.36243 0.36616 0.36950 0.37085 0.37807 0.38076 0.38451 0.38827 0.39298 0.40364 0.40543 0.41347 0.41748 0.42482 0.43473 0.43715 0.43949 0.44390 0.45631 0.46491 0.46744 0.47387 0.48318 0.48904 0.49523 0.50391 0.50968 0.51193 0.53316 0.53465 0.54697 0.55886 0.56655 0.56842 0.58451 0.58806 0.59203 0.60708 0.61439 0.61864 0.62857 0.64805 0.65200 0.66294 0.67035 0.67727 0.69096 0.71413 0.72408 0.74282 0.75530 0.77030 0.77910 0.80012 0.81334 0.83171 0.84890 0.85617 0.86243 0.87273 0.88951 0.89985 0.90497 0.91160 0.92324 0.93121 0.94738 0.95541 0.96009 0.96787 0.97500 0.99402 1.00756 1.01260 1.02595 1.04593 1.05595 1.06372 1.06442 1.07192 1.08331 1.08782 1.09507 1.10611 1.11424 1.11852 1.12459 1.12926 1.13892 1.13962 1.14516 1.14945 1.15399 1.15959 1.17793 1.18407 1.19774 1.22349 1.25982 1.26627 1.28890 1.31556 1.32233 1.36900 1.38464 1.41455 1.42483 1.44632 1.47655 1.48427 1.51998 1.56315 5.12176 5.13712 5.18968 5.22412 5.25401 5.26822 7.47587 7.53050 22.32380 22.44520 22.47172 22.49320 22.53526 22.55615 22.56626 22.59540 22.60652 22.61716 22.62483 22.63977 22.64662 22.66529 22.68163 22.70430 22.72802 22.79941 31.45789 31.48471 31.52027 31.53608 31.56506 191.72343 191.80477 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 S S N N N N N 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 0.215600 -0.042173 -0.048317 -0.292040 -0.230394 -0.005507 -0.311208 0.202416 -0.336602 -0.328378 -0.409225 -0.407483 -0.184380 -0.267262 0.309278 -0.406244 0.391155 -0.698464 -0.688098 -0.686603 0.417530 -0.397194 -0.560040 -0.855934 -0.613033 0.221863 0.242633 0.229269 0.226296 0.217020 0.216665 0.189438 0.216351 0.269793 0.201572 0.226686 0.228813 0.227655 0.217278 0.219203 0.216175 0.231050 0.219118 0.261201 0.261354 0.293369 0.270320 0.238704 0.209959 0.224842 0.229670 0.226300 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 S S N N N N N C C C C C C C C C C C C C C C C C C 0.215600 -0.042173 -0.048317 -0.022247 -0.230394 -0.005507 -0.017839 0.202416 0.127894 0.127187 0.024461 -0.001694 -0.184380 -0.267262 0.309278 -0.406244 0.391155 -0.041394 -0.023961 -0.020259 0.417530 -0.135992 -0.298686 -0.136952 0.067779 0.00000 2.45086793e-01 -2.65965589e-01 1.68806567e+00 3.97114328e+02 7.74552625e+00 2.45464014e+02 7.29766009e+00 -8.89636363e+00 2.14229241e+02 -18.5413 -7.1848 -6.4307 -0.0017 -0.0006 0.0013 10.6018 14.0347 17.8302 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 -4.6739 13.9161 17.1828 28.3127 37.2454 65.4517 82.0996 84.2821 111.7978 120.4791 133.4962 156.4457 164.0378 179.1361 192.1650 198.7649 200.7972 245.0653 249.6822 252.9157 259.9454 267.2441 278.0708 295.0466 301.3288 308.9007 329.2889 337.8813 342.9257 359.6520 374.3557 394.8165 404.9937 422.1421 439.4850 448.3610 450.3871 484.4486 491.4436 522.3778 552.0333 558.8574 599.0572 620.0074 622.2671 653.0074 661.5598 670.0019 672.9052 713.3071 744.1990 749.5312 793.0096 804.8054 829.1811 861.7796 875.5186 892.6376 903.3494 925.1631 933.7021 936.0372 943.4353 953.3387 964.9064 1003.2830 1009.4819 1022.3510 1027.7930 1038.1451 1044.7833 1048.2441 1051.8452 1091.1926 1098.4805 1103.0194 1134.5569 1142.2669 1155.6095 1165.0224 1186.0629 1190.3387 1204.1192 1216.7927 1220.8861 1234.0383 1242.5200 1253.0988 1268.3522 1275.8715 1295.4507 1316.3471 1320.3378 1353.0804 1373.1432 1375.6587 1379.0982 1379.4777 1390.2984 1400.8319 1404.1919 1420.0678 1423.8422 1437.7060 1440.6651 1447.2204 1450.5230 1452.2694 1455.9740 1458.2541 1462.1837 1462.7624 1469.6174 1470.9533 1473.0928 1478.0262 1479.7191 1484.0759 1489.2348 1501.2089 1538.0449 1549.3060 1618.2941 2863.4337 2898.9111 2939.9431 2956.2192 2978.3477 2980.7455 2985.9904 2990.5478 3007.2858 3033.8034 3035.8510 3043.4672 3046.9010 3076.3890 3080.6231 3083.5523 3084.6519 3087.4285 3087.6659 3087.7662 3091.2683 3102.8064 3152.0064 3156.4895 3160.8778 3383.0651 3462.4491 3.6202 3.0931 4.7254 4.5580 5.6490 4.2237 4.5292 5.0060 2.7522 3.6844 3.9151 2.0472 2.3528 1.7540 1.0938 1.6920 1.6638 1.8309 1.5811 2.8401 2.3083 1.2819 2.9313 3.2342 3.4667 3.2715 3.7306 3.3118 3.0757 2.9456 3.0758 4.6387 3.3311 3.8982 2.8736 3.0782 3.1244 3.6737 3.3970 3.4732 3.6407 2.4310 7.3111 7.0401 5.8735 5.6288 5.4382 2.5878 2.2300 2.1847 6.1950 3.2274 3.5932 3.6428 1.5598 2.9473 1.5353 1.4521 2.6000 1.7511 2.1967 2.1617 2.5303 1.2050 2.6561 2.5030 1.7733 1.3907 2.3566 1.6925 1.7473 1.5560 1.9549 4.8363 2.3855 1.5971 2.7172 2.3266 2.4380 2.2818 2.6328 1.1005 2.8386 2.1364 2.2929 1.7063 1.6401 2.3748 2.7880 1.5057 2.9986 1.2055 1.2980 1.3482 5.3825 1.1817 1.4549 1.1944 1.2612 2.6896 1.5471 1.5216 1.1371 1.1186 1.3273 2.5474 1.3825 1.0487 1.0796 1.0750 1.0483 1.0498 1.1328 1.2819 1.0502 1.0531 1.3711 1.1206 1.1279 1.0744 6.7696 6.6828 7.8834 1.0705 1.0693 1.0432 1.0425 1.0344 1.0347 1.0644 1.0357 1.0702 1.0898 1.0892 1.0912 1.0921 1.1004 1.0998 1.1011 1.1004 1.1001 1.0985 1.0986 1.0995 1.0998 1.0921 1.0920 1.0929 1.0752 1.0754 0.0000 0.0004 0.0008 0.0022 0.0046 0.0107 0.0180 0.0210 0.0203 0.0315 0.0411 0.0295 0.0373 0.0332 0.0238 0.0394 0.0395 0.0648 0.0581 0.1070 0.0919 0.0539 0.1335 0.1659 0.1855 0.1839 0.2383 0.2228 0.2131 0.2245 0.2540 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