Gaussian 09 GINC-KIMIK2023 CBGUSER 000132306 EM64L-G09RevD.01 15-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 373.2488031999997 0 1 AuxInfo=1/0/N:29,16,24,26,25,28,8,9,11,12,23,14,13,18,19,20,22,10,17,15,21,27,7,1,6,5,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:53FOOOO1NCCCC3CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3s8;s3s9;s10;s10;s4s13;s2;s1s14;s15s17;s4;s19;s6;s21;s20s22;s20;s21s24;s22;s5s6;s26s27;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;s19;s23;s24;s25;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26581.inp" -scrdir="/scratch/" chk=000132306.chk nprocshared=4 mem=7GB #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 000132306 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 28 29 29 29 17 7 16 11 12 15 19 27 21 27 29 8 9 10 11 30 31 12 32 33 13 14 34 35 36 37 15 38 17 39 18 40 41 42 18 43 20 44 45 23 24 22 25 23 26 46 25 47 48 28 49 28 50 51 52 53 1.3394 1.4374 1.4195 1.4252 1.4259 1.37 1.4224 1.2317 1.4337 1.3984 1.4601 1.5442 1.5447 1.528 1.5278 1.0961 1.098 1.5268 1.0994 1.0939 1.3948 1.3949 1.0948 1.0963 1.096 1.0948 1.3904 1.0834 1.3949 1.0842 1.3905 1.0919 1.0957 1.0932 1.3948 1.0862 1.4913 1.0984 1.0984 1.3927 1.3908 1.4041 1.4043 1.4021 1.4572 1.0883 1.3972 1.0871 1.0861 1.3338 1.0847 1.4856 1.0846 1.0944 1.0938 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 7 11 15 21 21 27 2 2 2 8 8 9 7 7 7 11 11 30 7 7 7 12 12 32 7 7 13 3 3 3 8 8 34 3 3 3 9 9 36 10 10 15 10 10 17 4 4 13 2 2 2 40 40 41 1 1 14 15 15 17 4 4 4 20 20 44 19 19 23 6 6 22 21 21 23 20 20 22 20 20 25 21 21 24 22 22 28 5 5 6 26 26 27 6 6 6 51 51 52 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 16 12 19 27 29 29 8 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 13 14 14 8 34 35 34 35 35 9 36 37 36 37 37 15 38 38 17 39 39 13 18 18 40 41 42 41 42 42 14 18 18 17 43 43 20 44 45 44 45 45 23 24 24 22 25 25 23 26 26 22 46 46 25 47 47 24 48 48 28 49 49 6 28 28 27 50 50 51 52 53 52 53 53 111.3512 112.017 116.7672 121.9413 119.0291 119.0296 107.6008 106.8612 107.5486 108.319 110.7796 115.3992 111.8896 111.5588 109.1165 107.7411 108.7921 107.6139 111.6557 108.4568 114.1785 106.3657 109.3767 106.3746 120.0294 119.9805 119.9901 111.1134 107.6551 109.4546 109.6531 111.5149 107.3007 110.4075 109.7628 107.4688 112.0308 109.6377 107.3831 119.6856 117.0726 123.2401 120.0066 122.9095 117.0837 119.7038 119.658 120.6381 115.6983 106.4151 111.6447 105.9805 110.8261 105.4891 119.995 120.0064 119.9987 119.681 120.5696 119.7494 109.405 110.75 110.9506 108.6298 107.986 109.0466 120.1116 120.0879 119.8004 119.0369 122.3434 118.6197 120.3648 119.7519 119.8833 120.2867 119.6889 120.0242 120.1948 120.683 119.1219 120.7336 121.7914 117.475 120.587 119.0189 120.3942 125.0621 117.9273 117.0105 121.6723 120.8107 117.517 109.4707 111.3473 109.4727 107.9349 110.6666 107.9336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 16 16 16 7 7 7 12 12 12 11 11 11 19 19 15 15 15 27 27 29 29 21 21 29 29 21 21 21 27 27 27 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 7 7 14 14 7 7 13 13 10 10 38 38 10 10 39 39 4 4 13 13 1 1 14 14 4 4 44 44 45 45 19 19 24 24 19 19 23 23 6 6 25 25 6 6 22 22 21 21 26 26 21 21 23 23 20 20 47 47 22 22 49 49 5 5 6 6 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 7 7 7 16 16 16 11 11 11 12 12 12 15 15 19 19 19 21 21 21 21 27 27 27 27 29 29 29 29 29 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 25 25 25 25 28 28 28 28 28 28 28 28 8 9 10 40 41 42 8 34 35 9 36 37 13 18 20 44 45 22 25 22 25 5 28 5 28 51 52 53 51 52 53 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 14 13 14 13 14 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 15 38 15 38 17 39 17 39 4 18 4 18 1 18 1 18 17 43 17 43 15 43 15 43 23 24 23 24 23 24 22 46 22 46 25 47 25 47 23 26 23 26 24 48 24 48 20 46 20 46 28 49 28 49 21 48 21 48 27 50 27 50 26 50 26 50 179.3874 -64.4638 60.0019 -50.0289 -167.4344 77.9562 -61.2427 178.6748 62.3533 62.095 -61.8879 -178.3672 0.0121 179.959 -178.2059 62.0821 -59.1654 0.0063 179.9739 -179.9869 -0.0193 -179.9774 0.064 0.0158 -179.9428 -60.7179 -179.9829 60.7524 119.2887 0.0237 -119.241 65.3191 -55.4673 -174.2374 -49.868 -170.6544 70.5755 -177.3771 61.8364 -56.9336 -64.7414 178.3786 59.9783 50.9281 -65.9518 175.6479 175.7416 58.8616 -59.5387 57.3375 -122.7069 -59.9982 119.9573 176.4756 -3.5689 55.389 174.2786 -67.0218 178.3676 -62.7429 55.9567 -65.2433 53.6463 172.3459 -57.3293 65.3364 -175.5472 60.8099 -176.5243 -57.4079 175.3132 -62.0211 57.0953 179.9502 -0.5169 -0.0053 179.5276 -179.9592 0.2345 -0.0037 -179.8099 179.9601 0.0137 0.4574 -179.489 179.9668 0.0044 -0.216 179.8217 -179.9594 0.0444 -0.013 179.9908 -179.9585 0.0377 0.0038 -179.9999 90.0436 -89.9964 -148.9489 31.0111 -30.8159 149.1441 179.9766 -0.1799 0.0164 179.8599 -179.9818 0.1778 -0.0217 -179.862 179.939 -0.0695 -0.0298 179.9617 -179.943 0.0003 0.0247 179.968 0.0096 -179.8334 -179.9819 0.1751 0.0593 -179.9362 -179.9491 0.0553 0.0009 -179.9448 179.8437 -0.102 0.0146 179.9906 -179.9899 -0.0139 179.9631 -0.0137 -0.0753 179.9479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 18318 LenP2D= 55731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.50D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00373 0.00531 0.00613 0.00667 0.00792 0.01058 0.01199 0.01306 0.01411 0.01431 0.01558 0.01656 0.01696 0.01743 0.01805 0.01935 0.02010 0.02028 0.02076 0.02103 0.02126 0.02143 0.02158 0.02162 0.02171 0.02183 0.02190 0.02250 0.02289 0.02339 0.02441 0.02593 0.02641 0.03663 0.04044 0.04448 0.04711 0.05057 0.05133 0.05354 0.06105 0.06126 0.06965 0.07168 0.07309 0.07498 0.07842 0.07924 0.08067 0.08093 0.08782 0.09982 0.10325 0.10695 0.10725 0.11346 0.11608 0.11769 0.12692 0.14084 0.14341 0.14956 0.15640 0.15683 0.15828 0.15917 0.15988 0.16003 0.16006 0.16014 0.16031 0.16085 0.16091 0.16217 0.16268 0.16749 0.18017 0.20869 0.21530 0.22209 0.22288 0.22568 0.23337 0.23469 0.23641 0.23717 0.24410 0.24638 0.24739 0.24904 0.25023 0.25404 0.25591 0.26402 0.27495 0.27570 0.28392 0.29050 0.30125 0.30421 0.31662 0.32976 0.33573 0.33693 0.33883 0.33942 0.33986 0.34106 0.34138 0.34159 0.34237 0.34268 0.34286 0.34318 0.34377 0.34398 0.34500 0.34607 0.34976 0.35057 0.35203 0.35316 0.35355 0.35422 0.35468 0.35567 0.35621 0.36884 0.37131 0.37534 0.39039 0.40011 0.40339 0.40599 0.41340 0.42036 0.42815 0.43194 0.43823 0.44676 0.45768 0.45849 0.45911 0.46446 0.46525 0.47109 0.47426 0.48578 0.53769 0.57299 0.57698 0.87708 RFO step: Lambda=-7.79217853D-09. 1 2 0.00117460 0.00000066 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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0.00004 0.00004 2.66597 2.82486 2.77090 2.78598 2.77974 2.65013 2.79730 2.40354 2.65399 2.71563 2.79246 2.93946 2.93190 2.91076 2.91312 2.08967 2.08910 2.91341 2.08911 2.09159 2.68561 2.67068 2.08359 2.09576 2.09962 2.08377 2.67234 2.06672 2.66023 2.06351 2.67966 2.09396 2.08241 2.09427 2.63866 2.06425 2.85580 2.09918 2.09419 2.65359 2.69012 2.71650 2.69414 2.68731 2.73299 2.07432 2.65061 2.06904 2.06463 2.59788 2.07215 2.76808 2.06553 2.08704 2.07941 2.08712 2.01947 1.92330 2.05051 2.14957 2.09711 2.03651 1.79785 1.93584 1.90926 1.89380 1.92462 1.99251 1.94348 1.90346 1.89501 1.91676 1.91921 1.88480 1.93384 1.90070 1.94112 1.88335 1.92712 1.87564 2.05545 2.13939 2.08802 1.94804 1.83434 1.91321 1.93792 1.91541 1.91338 1.93800 1.91333 1.83732 1.92784 1.93760 1.90759 2.10027 2.05646 2.12597 2.06164 2.14076 2.08078 2.17479 2.00244 2.10593 1.95105 1.83852 1.95563 1.91066 1.90543 1.90077 2.05780 2.06204 2.16334 2.04717 2.10952 2.12648 1.88308 1.88972 1.91957 1.94372 1.93558 1.89172 2.11135 2.10425 2.06728 2.08706 2.12381 2.07231 2.08471 2.06847 2.12998 2.12235 2.09754 2.06329 2.11762 2.07675 2.08858 2.10202 2.10221 2.07895 2.11062 2.07119 2.10138 2.10807 2.15875 2.01636 2.13428 2.13761 2.01130 1.93418 1.86712 1.93383 1.90923 1.91000 1.90886 -3.08950 -1.06638 1.14677 -0.96224 -3.03588 1.18313 -1.04171 3.13922 1.08416 1.06366 -1.07131 -3.12128 0.06426 -3.08456 3.06590 0.96015 -1.10397 0.00105 3.13851 -3.13867 -0.00121 3.14023 -0.00228 -0.00318 3.13750 -1.05991 -3.13992 1.06390 2.08344 0.00343 -2.07594 1.13457 -0.98342 -3.03319 -0.91840 -3.03639 1.19703 -3.11258 1.05261 -0.99715 -1.02358 -3.09247 1.12692 0.93924 -1.12966 3.08974 3.09315 1.02426 -1.03953 0.69043 -2.47896 -1.27496 1.83884 2.87105 -0.29833 0.98481 3.02527 -1.13979 3.09503 -1.14770 0.97043 -1.11643 0.92403 3.04216 -1.03067 1.09586 -3.06833 1.04871 -3.10795 -0.98894 3.09395 -1.06271 1.05630 3.11101 -0.06358 -0.00364 3.10495 -3.10927 0.03548 0.00403 -3.13440 3.13420 0.00024 0.02695 -3.10701 -3.14081 -0.00112 -0.00227 3.13741 -3.13207 0.00364 0.00261 3.13831 3.13749 0.00184 -0.00219 -3.13784 2.33076 -0.83822 -1.88085 1.23336 0.22745 -2.94153 3.10323 -0.04056 -0.01155 3.12784 -3.11214 0.05271 0.00275 -3.11558 3.13723 0.00166 -0.00036 -3.13593 3.13748 -0.00518 -0.00821 3.13232 0.01040 -3.12904 -3.13744 0.00631 -0.00308 3.13891 -3.13848 0.00351 0.00713 -3.13341 3.12530 -0.01524 0.00181 -3.14086 -3.14018 0.00033 3.14148 0.00089 0.00083 -3.13975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.005663 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 28 29 29 29 17 7 16 11 12 15 19 27 21 27 29 8 9 10 11 30 31 12 32 33 13 14 34 35 36 37 15 38 17 39 18 40 41 42 18 43 20 44 45 23 24 22 25 23 26 46 25 47 48 28 49 28 50 51 52 53 1.4108 1.4949 1.4663 1.4743 1.471 1.4024 1.4803 1.2719 1.4044 1.4371 1.4777 1.5555 1.5515 1.5403 1.5416 1.1058 1.1055 1.5417 1.1055 1.1068 1.4212 1.4133 1.1026 1.109 1.1111 1.1027 1.4141 1.0937 1.4077 1.092 1.418 1.1081 1.102 1.1082 1.3963 1.0924 1.5112 1.1108 1.1082 1.4042 1.4236 1.4375 1.4257 1.4221 1.4462 1.0977 1.4026 1.0949 1.0926 1.3747 1.0965 1.4648 1.093 1.1044 1.1004 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 7 11 15 21 21 27 2 2 2 8 8 9 7 7 7 11 11 30 7 7 7 12 12 32 7 7 13 3 3 3 8 8 34 3 3 3 9 9 36 10 10 15 10 10 17 4 4 13 2 2 2 40 40 41 1 1 14 15 15 17 4 4 4 20 20 44 19 19 23 6 6 22 21 21 23 20 20 22 20 20 25 21 21 24 22 22 28 5 5 6 26 26 27 6 6 6 51 51 52 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 16 12 19 27 29 29 8 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 13 14 14 8 34 35 34 35 35 9 36 37 36 37 37 15 38 38 17 39 39 13 18 18 40 41 42 41 42 42 14 18 18 17 43 43 20 44 45 44 45 45 23 24 24 22 25 25 23 26 26 22 46 46 25 47 47 24 48 48 28 49 49 6 28 28 27 50 50 51 52 53 52 53 53 115.705 110.196 117.4845 123.161 120.1541 116.6848 103.0114 110.9167 109.3963 108.5076 110.2672 114.1604 111.3537 109.0593 108.576 109.8231 109.9616 107.9919 110.8042 108.9013 111.219 107.9067 110.4149 107.4651 117.7708 122.5747 119.6352 111.6125 105.1004 109.6193 111.0344 109.7456 109.6284 111.0399 109.6254 105.2715 110.4586 111.0143 109.2959 120.3354 117.8272 121.8096 118.1239 122.656 119.2199 124.6068 114.7304 120.6615 111.7884 105.3424 112.048 109.471 109.1727 108.9053 117.9039 118.1468 123.9492 117.2943 120.8664 121.8384 107.8891 108.274 109.9817 111.3679 110.903 108.3892 120.9741 120.5628 118.4453 119.5805 121.6848 118.7344 119.4458 118.5145 122.0388 121.6019 120.1813 118.2167 121.3319 118.9896 119.6653 120.4364 120.4492 119.1144 120.9298 118.6706 120.3996 120.7837 123.6873 115.529 122.285 122.4761 115.2389 110.8219 106.9787 110.7995 109.3874 109.4337 109.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 16 16 16 7 7 7 12 12 12 11 11 11 19 19 15 15 15 27 27 29 29 21 21 29 29 21 21 21 27 27 27 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 7 7 14 14 7 7 13 13 10 10 38 38 10 10 39 39 4 4 13 13 1 1 14 14 4 4 44 44 45 45 19 19 24 24 19 19 23 23 6 6 25 25 6 6 22 22 21 21 26 26 21 21 23 23 20 20 47 47 22 22 49 49 5 5 6 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 7 7 7 16 16 16 11 11 11 12 12 12 15 15 19 19 19 21 21 21 21 27 27 27 27 29 29 29 29 29 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 25 25 25 25 28 28 28 28 28 28 28 8 9 10 40 41 42 8 34 35 9 36 37 13 18 20 44 45 22 25 22 25 5 28 5 28 51 52 53 51 52 53 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 14 13 14 13 14 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 15 38 15 38 17 39 17 39 4 18 4 18 1 18 1 18 17 43 17 43 15 43 15 43 23 24 23 24 23 24 22 46 22 46 25 47 25 47 23 26 23 26 24 48 24 48 20 46 20 46 28 49 28 49 21 48 21 48 27 50 27 50 26 50 26 -177.0036 -61.0849 65.7204 -55.0851 -173.8955 67.836 -59.6917 179.8588 62.1122 60.9439 -61.3836 -178.8371 3.6537 -176.7514 175.666 55.0164 -63.25 0.0642 179.8303 -179.8262 -0.0602 179.9213 -0.1315 -0.1847 179.7625 -60.7499 -179.9229 60.9344 119.3528 0.1797 -118.9629 65.0131 -56.3396 -173.7826 -52.6166 -173.9692 68.5878 -178.3283 60.319 -57.1239 -58.6596 -177.1985 64.5567 53.8049 -64.7339 177.0212 177.2077 58.6688 -59.576 39.5633 -142.0388 -73.0466 105.3513 164.507 -17.0952 56.4294 173.338 -65.3016 177.3357 -65.7557 55.6047 -63.9623 52.9463 174.3067 -59.0465 62.7962 -175.7955 60.0933 -178.0639 -56.6556 177.2744 -60.8829 60.5254 178.2347 -3.651 -0.2121 177.9022 -178.1377 2.0451 0.2313 -179.5858 179.5901 0.0179 1.5525 -178.0197 -179.953 -0.0627 -0.1294 179.7609 -179.465 0.2003 0.1473 179.8126 179.7634 0.1016 -0.1267 -179.7885 133.483 -48.0729 -107.8251 70.619 12.9752 -168.5807 177.8211 -2.3056 -0.6552 179.2181 -178.3313 2.999 0.1516 -178.5182 179.7443 0.0901 -0.0287 -179.6828 179.7707 -0.2888 -0.4613 179.4791 0.5962 -179.2796 -179.7623 0.3619 -0.1739 179.8493 -179.8187 0.2046 0.4064 -179.5348 179.0673 -0.8739 0.105 -179.9568 -179.9186 0.0195 179.9911 0.0488 0.0457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2488031999997 AuxInfo=1/0/N:29,16,24,26,25,28,8,9,11,12,23,14,13,18,19,20,22,10,17,15,21,27,7,1,6,5,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:53FOOOO1NCCCC3CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3s8;s3s9;s10;s10;s4s13;s2;s1s14;s15s17;s4;s19;s6;s21;s20s22;s20;s21s24;s22;s5s6;s26s27;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;s19;s23;s24;s25;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3570542 0.0541561 0.0514532 -14.06175 -10.00276 -9.99551 -9.97740 -9.97175 -9.96892 -9.96508 -9.93712 -9.93532 -9.93448 -9.93320 -9.93193 -9.92548 -9.92482 -9.92388 -9.92350 -9.92302 -9.92285 -9.91481 -9.91334 -9.90857 -9.90697 -9.89906 -9.89777 -1.14377 -1.00656 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-0.00071 -0.00002 -0.00256 -0.00218 -0.00334 -0.00028 -0.00037 -0.00461 -0.00154 -0.00087 0.00732 -0.00001 -0.00047 0.00035 0.00029 0.00013 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00086 -0.00025 0.00001 -0.00004 -0.00040 0.00003 0.00012 0.00000 0.00401 0.00000 0.00062 0.00001 0.00053 0.00005 0.00011 -0.00002 -0.00055 0.00025 0.00051 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00025 -0.00550 -0.00007 0.00000 -0.00378 -0.00146 -0.00087 -0.00025 -0.00012 -0.00015 -0.00004 0.00067 0.00072 0.00028 0.00291 0.00194 0.00006 0.00069 0.00285 0.00089 0.00034 0.01721 0.00149 0.00326 -0.00264 -0.01274 -0.00074 -0.02280 -0.01205 0.00321 0.00029 -0.01545 -0.00015 -0.03645 0.07742 0.01799 0.00407 0.02820 0.02318 -0.00415 -0.01044 -0.00756 0.02844 -0.00088 0.01587 0.02476 -0.02762 0.10763 -0.02363 0.03948 0.06866 -0.03946 -0.00991 -0.03610 -0.00770 0.01417 0.00079 -0.00432 0.00214 -0.03058 0.00672 0.00302 -0.00355 0.05487 0.00956 0.04984 -0.00119 -0.00074 -0.02562 -0.04789 0.00097 -0.01071 -0.00002 0.06246 -0.00144 0.09843 0.04903 0.00369 -0.03937 0.06914 0.11227 0.02363 -0.00840 -0.04221 -0.51540 0.23873 0.03779 0.04282 -0.06835 -1.01534 0.38491 -0.18265 -0.12718 0.06476 0.30717 0.16963 -0.12544 0.14784 0.02819 -0.07555 -0.18661 -0.43607 0.06824 0.33041 -0.08652 0.39166 0.27765 -1.65047 0.04102 0.05791 -0.10539 0.43195 0.30401 -0.17230 0.00773 -0.30995 0.04665 0.03995 -0.00513 -0.07282 0.02695 -0.00498 -0.06065 0.00887 0.16683 -0.16092 -0.00523 -0.17034 -0.14083 -0.19431 0.05286 -0.07489 -0.11389 -0.22944 -0.07513 0.13814 -0.20848 -0.15400 0.17302 0.14088 -0.28845 0.01394 0.15047 0.13644 0.05492 -0.13736 -0.07666 0.23628 -0.03990 0.04394 -0.07577 -0.03842 0.04931 -0.33987 -0.26851 0.07667 0.17296 -0.23117 -0.02716 -0.03180 0.18321 0.24467 0.04303 0.10785 -0.12807 -0.16003 -0.25061 0.09371 0.11067 -0.46247 -0.09897 0.23743 -0.23290 -0.40467 -0.22694 0.06037 0.34068 -0.00157 0.21720 0.21386 -0.03070 -0.04900 0.15154 -0.00291 0.04306 0.01434 -0.00890 -0.12949 -0.11391 -0.05960 -0.00965 0.14997 -0.21910 0.03299 0.14760 0.10595 -0.06737 -0.01741 0.02194 0.00026 -0.01496 -0.31566 -0.02281 -0.15865 0.02121 0.20550 0.03076 0.16259 0.20680 -0.32253 0.06325 -0.11412 -0.02647 0.22469 0.03673 0.58503 -0.18756 0.51051 0.26254 0.01339 -0.92066 -0.05373 -0.40763 -0.99386 -0.49061 -0.16076 0.14586 0.14263 0.00192 0.12229 0.11462 -0.05874 0.11375 -0.06416 0.13672 -0.10755 0.25269 0.04128 -0.10954 -0.08511 -0.25391 -0.36611 0.01474 -1.84627 -0.45139 0.43558 -0.16089 0.23607 -0.12900 -0.08844 -0.07586 0.06900 0.49986 0.32431 0.59418 0.01341 0.02087 0.10736 0.19361 -0.15628 0.06066 -0.03207 -0.15027 -0.17116 -0.02160 -0.04150 -0.03014 -0.10269 -0.15726 0.01831 0.09342 -0.31819 0.36355 -0.04729 -0.00358 0.00388 -0.00181 0.04348 -0.00844 -0.01490 0.01517 -0.01003 -0.00084 0.05144 -0.00993 -0.07620 0.00206 -0.14892 0.00447 0.03976 0.00974 0.03170 0.00634 0.00198 0.02147 0.01436 0.01095 0.00189 0.00240 0.01556 0.00513 0.00157 0.05131 0.00008 0.00236 0.00123 -0.00125 -0.00012 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.7577 -1.1607 0.1105 2.1092 -221.4740 -182.2695 -153.1956 4.6057 -22.9916 -2.7310 -35.8276 3.3768 32.4508 4.6057 -22.9916 -2.7310 359.6309 0.6792 -10.3067 -58.8870 90.0017 28.3125 -65.4863 0.7335 5.9300 14.9770 -28161.7942 -2476.5443 -1311.0236 526.6280 -1393.0297 -31.7793 -2.4025 73.3799 8.4590 -4550.5452 -3631.6849 -639.8614 37.6286 4.8015 40.6165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2488031999997 AuxInfo=1/0/N:29,16,24,26,25,28,8,9,11,12,23,14,13,18,19,20,22,10,17,15,21,27,7,1,6,5,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:53FOOOO1NCCCC3CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3s8;s3s9;s10;s10;s4s13;s2;s1s14;s15s17;s4;s19;s6;s21;s20s22;s20;s21s24;s22;s5s6;s26s27;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;s19;s23;s24;s25;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3521799 0.0521536 0.0481786 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= 316 316 316 316 317 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 18048 LenP2D= 54770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 315 315 315 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1344.12693742177 -1344.08175623985 0.045181181923 -1344.42098421983 -0.339227979976 -1344.46997948256 -0.048995262730 -1344.58687145826 -0.116891975704 -1344.59385649954 -0.006985041276 -1344.59506460494 -0.001208105402 -1344.59534800343 -0.000283398495 -1344.59537153790 -0.000023534469 -1344.59526753619 0.000104001709 -1344.59528937717 -0.000021840980 -1344.59528506588 0.000004311293 -1344.59529019300 -0.000005127115 -1344.59529033616 -0.000000143165 -1344.59529034042 -0.000000004261 -1344.59529034073 -0.000000000312 -1344.59529034080 -0.000000000067 -1344.59529034078 0.000000000023 -1344.59529034 18 1.340050192830e+03 -8.362865490123e+03 3.066733142360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. 6.91523881e-01 -4.56654687e-01 4.34922497e-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 53 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016729961 0.045330307 0.001217242 -0.016729388 -0.025213167 -0.001652741 0.026721980 -0.008217893 0.020702252 -0.015228946 0.032470733 0.003244421 -0.058140451 -0.002502322 0.015753835 0.022000212 0.000225569 0.003516586 0.008843284 0.007139764 0.012987959 -0.001848157 -0.002529866 -0.001903362 0.005089382 0.008292631 0.014547354 0.018412614 0.002890653 0.007712235 -0.012869221 -0.005948736 0.002882657 0.001534264 0.008638002 -0.011135559 0.013299684 -0.014432278 -0.001571769 0.012711465 0.011804036 0.000094230 0.003898850 -0.012891853 -0.001438005 -0.005104448 -0.009340672 -0.035599026 -0.024273488 -0.046837845 -0.000574565 -0.005681844 0.025422196 0.002156488 -0.013122701 -0.022796082 -0.001266319 0.013411044 0.002999217 -0.007469137 -0.027444609 -0.000874591 0.008270822 0.000190753 0.002061183 -0.030782239 0.000984488 -0.000377871 0.001503314 -0.010289712 -0.001092650 0.010072485 -0.002018813 -0.000623030 0.015028429 0.031770266 0.000313768 0.006771046 0.035548436 0.002918372 -0.035756882 -0.021123575 -0.001174192 0.010399070 -0.001439664 -0.000231367 0.003810876 -0.007819319 0.000972775 -0.001524435 0.000590645 0.003920901 0.002832995 0.001972926 0.003248849 0.004145231 -0.002860069 0.004270249 -0.005590527 0.003075975 -0.002210234 0.005639417 -0.005444036 -0.003847935 -0.008780829 -0.004812921 -0.004492241 -0.009544965 0.005962626 0.000551059 0.002341741 -0.003146150 -0.003817441 -0.000855828 0.006552519 -0.001641064 -0.000559838 -0.001377083 0.008984656 0.005759621 -0.003639414 -0.004845582 -0.003555040 0.009038874 0.005819331 -0.002467733 -0.004807064 0.003495474 0.000698875 0.006585533 -0.003356668 0.004254019 0.006436026 -0.002635771 -0.005251454 0.000968274 0.000453962 -0.005440576 0.003804134 0.000021164 0.004243587 -0.004646132 -0.000415665 0.003154750 0.006161555 0.000586212 -0.005910925 -0.008649489 -0.000152946 -0.000869821 0.001895955 -0.004150396 0.006285825 -0.003312353 0.000309546 -0.007235383 0.001637322 0.003509749 0.006709597 0.058140451 0.012755688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1344.63274472160 -1344.63278514148 -0.000040419886 -1344.63278746534 -0.000002323858 -1344.63293921424 -0.000151748894 -1344.63295142537 -0.000012211137 -1344.63294472639 0.000006698986 -1344.63295208206 -0.000007355671 -1344.63295242501 -0.000000342956 -1344.63295242591 -0.000000000898 -1344.63295242625 -0.000000000334 -1344.63295242627 -0.000000000023 -1344.63295242633 -0.000000000061 -1344.63295243 12 1.338148228666e+03 -8.269144608707e+03 3.021158042582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.276629 -18.807676 -18.772697 -18.757454 -18.735454 -14.064743 -10.006325 -9.997999 -9.984616 -9.976999 -9.975704 -9.975203 -9.943275 -9.942537 -9.939063 -9.937620 -9.936543 -9.935610 -9.934848 -9.933758 -9.930140 -9.927444 -9.926347 -9.923654 -9.920841 -9.919260 -9.916911 -9.908000 -9.903913 -1.104662 -0.983853 -0.952613 -0.941702 -0.926309 -0.885687 -0.804345 -0.797715 -0.759481 -0.744169 -0.723276 -0.698519 -0.694928 -0.691352 -0.685837 -0.662556 -0.642900 -0.631674 -0.597199 -0.595196 -0.582650 -0.574563 -0.560549 -0.550399 -0.547220 -0.509338 -0.504452 -0.494430 -0.483633 -0.463809 -0.456391 -0.455271 -0.445030 -0.442840 -0.432847 -0.429354 -0.427937 -0.427476 -0.426736 -0.417531 -0.409937 -0.407955 -0.407349 -0.397075 -0.392395 -0.389732 -0.375507 -0.375096 -0.367997 -0.367528 -0.358112 -0.355712 -0.352884 -0.351512 -0.348051 -0.345038 -0.338270 -0.337272 -0.332701 -0.321902 -0.318688 -0.317199 -0.306747 -0.300114 -0.288993 -0.285868 -0.275200 -0.267584 -0.255889 -0.234247 -0.231778 -0.219818 -0.212313 -0.210383 -0.201897 -0.200096 -0.095852 -0.059864 -0.055128 -0.041061 -0.036405 0.020696 0.038441 0.042813 0.057196 0.060894 0.063378 0.071366 0.076787 0.080238 0.082434 0.089759 0.096795 0.098548 0.101700 0.103714 0.106279 0.108700 0.117745 0.120986 0.125915 0.128550 0.138632 0.144264 0.147650 0.148666 0.151284 0.154501 0.155854 0.164316 0.165052 0.166209 0.170328 0.172554 0.174841 0.178565 0.183447 0.186397 0.190716 0.195366 0.205957 0.208190 0.211226 0.211528 0.212972 0.220594 0.223304 0.226459 0.235371 0.243122 0.243597 0.245757 0.254353 0.256247 0.262959 0.268983 0.272528 0.283562 0.288665 0.290551 0.294813 0.295414 0.298276 0.304676 0.309252 0.311655 0.319128 0.323121 0.326275 0.328502 0.330444 0.336149 0.341047 0.348104 0.348160 0.355956 0.359364 0.360853 0.365075 0.366288 0.373571 0.376400 0.380886 0.382842 0.384916 0.390154 0.397005 0.399819 0.400928 0.405636 0.410877 0.415526 0.419751 0.427100 0.431781 0.439278 0.440197 0.445254 0.450260 0.460996 0.466244 0.478576 0.480607 0.492513 0.497095 0.500990 0.509046 0.517474 0.525455 0.532678 0.536904 0.555101 0.567268 0.569949 0.574879 0.586646 0.588846 0.606414 0.620511 0.632091 0.636647 0.650124 0.659239 0.667304 0.676246 0.680293 0.688716 0.719446 0.742784 0.761313 0.766344 0.776063 0.788180 0.795257 0.813893 0.836119 0.852109 0.853875 0.861406 0.873381 0.877661 0.883077 0.893627 0.903471 0.911507 0.918798 0.924636 0.930045 0.933819 0.943633 0.954298 0.958500 0.966094 0.969562 0.973621 0.988504 0.993786 1.001451 1.006844 1.015690 1.031747 1.040477 1.053055 1.064316 1.068384 1.079494 1.087815 1.100156 1.113514 1.118997 1.126517 1.133562 1.133673 1.146239 1.150151 1.160958 1.169111 1.175654 1.180231 1.185403 1.189800 1.222234 1.240025 1.281292 1.292477 1.312227 1.332853 1.339514 1.364117 1.385218 1.387701 1.428471 1.463148 1.505469 1.524743 1.708398 1.713133 1.749887 1.800625 1.936708 22.279138 22.302896 22.438066 22.489621 22.505045 22.509497 22.524984 22.541724 22.554146 22.563683 22.574115 22.577267 22.620528 22.636648 22.652621 22.663489 22.676717 22.699788 22.704836 22.718789 22.726265 22.775654 22.789944 31.507966 41.524461 41.553820 41.563309 41.572430 52.988390 37.167957 29.115874 29.117839 29.118178 29.117544 22.045555 15.957145 15.956945 15.956212 15.959875 15.957544 15.954737 15.958427 15.958607 15.953094 15.958798 15.954138 15.953920 15.956680 15.953934 15.953512 15.954228 15.953981 15.954001 15.952856 15.952868 15.952626 15.955508 15.955491 3.670056 2.521186 2.337237 2.381474 2.494432 2.131607 1.573512 1.609683 1.559843 1.630046 1.679033 1.493448 1.644659 1.696116 1.817633 1.566826 1.703343 1.608040 1.596034 1.530036 1.556518 1.758015 1.407135 1.774902 1.741430 1.594537 1.408692 1.445609 1.310167 1.443000 1.425486 1.637778 1.439373 1.555947 1.377239 1.103094 1.290825 1.352551 1.461598 1.566804 1.243390 1.254919 1.458398 1.693201 1.378082 1.682419 1.571696 1.376264 1.294439 1.076962 1.376820 1.604815 1.335278 1.348306 1.708067 1.446549 1.685143 1.567815 1.809156 1.999341 1.450456 1.970821 1.486916 2.066818 1.200995 1.716590 1.478234 2.038386 2.008893 1.635197 1.267604 2.158201 1.719537 2.385632 1.779310 2.246447 1.556710 1.576027 1.652634 1.742344 1.600403 2.059278 2.117043 2.179057 1.939058 1.923832 1.516919 1.331811 1.247372 1.504327 1.438013 1.394588 1.248614 1.370662 1.598263 1.312145 1.382253 1.516392 1.395344 1.271047 1.586640 1.598374 1.220228 1.523132 1.545901 1.468853 1.363309 1.775198 1.517061 1.435941 1.085478 1.782440 1.389183 1.372885 1.391618 1.524297 1.759026 1.606428 1.650653 1.472043 1.202750 1.370516 1.483092 1.308998 1.298799 1.471852 1.662196 1.491810 1.449345 1.694427 1.533882 1.436681 1.502679 1.653427 1.366338 1.421899 1.388555 1.493538 1.735238 1.452675 1.761868 1.460142 1.456106 2.071214 1.784479 2.151025 2.020938 1.737850 1.697848 1.884035 1.613916 1.939916 1.684105 1.872585 1.691550 1.693580 1.683665 1.718214 1.598129 1.751047 2.007591 2.198125 2.049118 1.804984 2.150687 1.951370 1.838611 1.824975 2.249407 2.172145 2.259501 1.580882 1.922504 1.629447 2.022190 2.015972 2.311823 2.099146 1.979327 2.189778 2.658410 1.860090 1.992915 1.814584 2.064160 1.738930 1.742719 2.812911 2.140283 2.026397 1.769295 2.184926 2.456619 2.208769 2.577595 2.758980 2.250772 2.382149 3.111709 2.564803 2.111663 2.887576 2.082253 2.286691 2.463915 2.246593 2.182823 2.257254 2.328682 2.368280 2.286847 2.374796 2.622914 2.506609 2.446563 2.762175 2.806357 2.909142 2.741629 2.691063 2.804555 2.979134 2.815915 3.039007 2.973247 2.922185 2.997443 2.770019 2.987165 2.890675 2.916943 2.924445 2.905156 2.971992 2.951747 2.897238 2.955723 2.865127 2.999899 2.956382 2.815837 2.751767 2.842773 2.813665 2.564380 2.823041 2.831598 2.767344 2.805837 2.856266 2.735878 2.845549 2.678514 2.850692 2.843887 2.833120 2.863350 2.811355 2.823586 2.803969 2.919437 2.819858 2.686768 2.876376 2.936348 2.938390 2.935506 2.934359 2.913122 2.974421 3.011124 3.087226 3.142872 3.557333 3.243908 5.224378 5.253545 5.347492 5.385474 6.392584 57.406757 57.407121 57.408895 57.406395 57.405808 57.404714 57.393453 57.401683 57.396087 57.411086 57.401501 57.408679 57.398137 57.380223 57.396959 57.400178 57.391838 57.397438 57.402340 57.397984 57.393415 57.383198 57.388757 80.071602 105.846283 105.841936 105.843772 105.842934 135.434718 1.338148228666D+03 PT22115.900S 2017-07-15T12:36:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13092 0.86136 1.02431 0.90706 1.39199 1.15945 1.39365 0.47001 0.33576 0.49599 1.13229 0.85942 0.93672 0.92096 1.33527 1.15264 0.96109 0.47266 0.35712 0.13108 1.13227 0.85949 0.94102 0.87606 1.08259 1.24122 1.13210 0.26775 0.37665 0.29987 1.13224 0.85940 0.94136 0.88683 1.06796 1.09440 1.30711 0.25705 0.22604 0.45241 1.13245 0.85924 0.96943 0.84595 1.05565 1.03328 1.31653 0.20863 0.38096 0.44056 1.15918 0.83101 0.82337 0.71444 0.96123 1.14981 0.97691 0.05937 0.42824 0.07914 1.17442 0.81371 0.73827 0.53437 0.88730 0.85643 0.78832 0.01184 0.03527 -0.06733 1.17423 0.81409 0.72665 0.61900 0.91730 0.88292 0.89121 0.16160 0.11249 0.17280 1.17420 0.81411 0.72140 0.64507 0.86829 0.89837 0.93481 0.10300 0.13129 0.23629 1.17435 0.81370 0.75152 0.43113 0.92235 0.91835 0.76526 -0.23475 -0.26461 0.22691 1.17432 0.81416 0.74371 0.60380 0.73762 0.90514 0.97850 0.05298 0.12526 0.20807 1.17432 0.81412 0.74070 0.61971 0.95136 0.86663 0.80265 0.16973 0.10526 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0.52494 0.92900 0.79099 0.93294 0.04233 0.26427 0.12855 1.17437 0.81394 0.75950 0.49607 0.95735 0.74362 0.92990 0.01938 0.23728 0.14059 1.17443 0.81405 0.79005 0.23224 0.88055 0.76727 0.88582 0.06095 0.16441 0.14280 1.17436 0.81400 0.75607 0.54521 0.94943 0.76379 0.91738 0.01379 0.23100 0.15124 1.17417 0.81435 0.73361 0.71215 0.95781 0.95879 0.80290 0.22491 0.19335 0.10420 0.51609 0.27302 0.51391 0.24561 0.51459 0.25668 0.51803 0.25857 0.52096 0.25941 0.51849 0.27250 0.51903 0.28270 0.52065 0.25696 0.51951 0.19010 0.51768 0.20165 0.51677 0.24915 0.51802 0.24711 0.52133 0.26804 0.50955 0.21185 0.51925 0.26740 0.51935 0.26569 0.51850 0.23491 0.51900 0.23363 0.51953 0.22300 0.52016 0.23263 0.51372 0.22787 0.51459 0.24714 0.50513 0.20534 0.51444 0.24555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H 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0.30925 0.31165 0.31913 0.32312 0.32627 0.32850 0.33044 0.33615 0.34105 0.34810 0.34816 0.35596 0.35936 0.36085 0.36508 0.36629 0.37357 0.37640 0.38089 0.38284 0.38492 0.39015 0.39700 0.39982 0.40093 0.40564 0.41088 0.41553 0.41975 0.42710 0.43178 0.43928 0.44020 0.44525 0.45026 0.46100 0.46624 0.47858 0.48061 0.49251 0.49710 0.50099 0.50905 0.51747 0.52545 0.53268 0.53690 0.55510 0.56727 0.56995 0.57488 0.58665 0.58885 0.60641 0.62051 0.63209 0.63665 0.65012 0.65924 0.66730 0.67625 0.68029 0.68872 0.71945 0.74278 0.76131 0.76634 0.77606 0.78818 0.79526 0.81389 0.83612 0.85211 0.85388 0.86141 0.87338 0.87766 0.88308 0.89363 0.90347 0.91151 0.91880 0.92464 0.93005 0.93382 0.94363 0.95430 0.95850 0.96609 0.96956 0.97362 0.98850 0.99379 1.00145 1.00684 1.01569 1.03175 1.04048 1.05305 1.06432 1.06838 1.07949 1.08781 1.10016 1.11351 1.11900 1.12652 1.13356 1.13367 1.14624 1.15015 1.16096 1.16911 1.17565 1.18023 1.18540 1.18980 1.22223 1.24002 1.28129 1.29248 1.31223 1.33285 1.33951 1.36412 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0.11878 1.17425 0.81396 0.73729 0.59426 0.90728 0.91812 0.83093 0.04052 0.24071 0.26346 1.17427 0.81402 0.74126 0.59260 0.94000 0.89169 0.82388 0.20733 0.17923 0.24110 1.17445 0.81394 0.77371 0.31171 0.77235 0.93638 0.82484 -0.02990 -0.11468 0.15476 1.17435 0.81432 0.74526 0.68292 0.95787 0.90149 0.77625 0.20166 0.17932 0.10335 1.17453 0.81389 0.77965 0.32578 0.94658 0.72281 0.81480 -0.15628 0.03136 0.17201 1.17426 0.81409 0.74220 0.59580 0.91780 0.91109 0.83014 0.15034 0.18146 0.24210 1.17437 0.81405 0.74073 0.70252 0.89644 0.75249 0.95351 0.11531 0.08842 0.21964 1.17433 0.81393 0.75069 0.40922 0.89152 0.81444 0.89938 -0.16067 0.13586 -0.21759 1.17436 0.81387 0.76113 0.37188 0.82731 0.82223 0.92862 -0.00985 0.14565 -0.05286 1.17428 0.81390 0.75179 0.41930 0.92548 0.81966 0.88595 -0.14289 0.14901 -0.17153 1.17436 0.81392 0.74814 0.60100 0.91858 0.78831 0.91151 0.19617 0.25077 0.23746 1.17439 0.81395 0.75191 0.58862 0.92918 0.77414 0.90347 0.08806 0.20403 0.14616 1.17432 0.81404 0.74776 0.53789 0.92234 0.80879 0.90471 0.02299 0.24850 0.15234 1.17441 0.81399 0.75858 0.52478 0.93956 0.76282 0.90374 0.02395 0.22223 0.15094 1.17452 0.81404 0.79061 0.24541 0.85792 0.77675 0.86044 0.05344 0.16809 0.13512 1.17437 0.81408 0.75422 0.54554 0.93620 0.79182 0.89159 0.01069 0.22751 0.14682 1.17421 0.81435 0.73230 0.72134 0.95674 0.92892 0.81448 0.22422 0.18416 0.11382 0.51107 0.26790 0.51116 0.25969 0.51190 0.26542 0.51176 0.27219 0.51674 0.26732 0.51176 0.27579 0.51258 0.29189 0.51651 0.26468 0.51207 0.20061 0.51133 0.22285 0.51127 0.26227 0.51366 0.25542 0.51447 0.27646 0.50509 0.21362 0.51109 0.26586 0.51462 0.26035 0.51516 0.24520 0.51303 0.23186 0.51623 0.22778 0.51444 0.24335 0.50947 0.23909 0.51016 0.25304 0.50040 0.20750 0.51006 0.25200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.209373 -0.300218 -0.234928 -0.273674 -0.275395 -0.205997 0.224707 -0.448734 -0.494606 0.483263 -0.326892 -0.332653 -0.520786 -0.605392 0.382440 -0.536790 0.374880 -0.559297 -0.457471 0.488896 0.217676 0.375041 -0.640208 -0.373899 -0.333691 -0.275005 0.123668 -0.292847 -0.664528 0.221029 0.229148 0.222675 0.216053 0.215942 0.212451 0.195529 0.218809 0.287319 0.265816 0.226455 0.230912 0.209069 0.281297 0.223049 0.225026 0.239639 0.255107 0.255990 0.242213 0.251444 0.236798 0.292100 0.237946 0.00000 7.50846377e-01 -3.09084295e-01 -4.77506973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9085 -0.7856 -1.2137 2.3943 -228.7064 -182.5738 -155.4890 0.5382 -19.9526 1.7893 -39.7833 6.3493 33.4340 0.5382 -19.9526 1.7893 396.2679 17.7671 -49.6260 -72.5739 159.6069 -3.7456 -54.4822 -1.4490 -19.3256 -36.8448 -30541.0162 -2495.8456 -1409.3759 331.9916 -1158.8379 -65.1357 -456.6451 -98.8250 -344.7977 -4823.9517 -3844.5075 -646.0637 11.9346 -50.6143 15.7565 0 -1344.6329524 3.015E-9 4.506E-6 -29.5779304,4.7205474,24.857383,0.4001716,-14.8342595,1.330289 C01 [X(C23H24F1N1O4)] 0.7508464 -0.3090843 -0.477507 @ 0.000000645 0.000000699 0.000005119 -0.000015676 0.000001498 -0.000000620 0.000000175 -0.000008371 0.000003298 -0.000000996 -0.000002446 -0.000011315 0.000004483 0.000000247 0.000001131 -0.000011978 -0.000004494 -0.000006457 0.000004325 0.000010251 0.000014611 0.000000842 0.000001899 -0.000008262 0.000010328 -0.000004496 0.000001952 0.000008355 -0.000006745 -0.000004585 0.000001898 -0.000002212 -0.000003015 -0.000002407 0.000013973 -0.000013187 0.000004909 0.000000215 -0.000002278 -0.000002643 0.000003144 -0.000002579 0.000000972 -0.000003732 0.000008818 0.000000297 0.000004550 -0.000005567 -0.000002305 -0.000002936 -0.000001703 0.000002976 -0.000000796 0.000004533 -0.000000679 -0.000001623 0.000009205 -0.000008801 0.000007369 -0.000007397 0.000010012 -0.000006955 -0.000003091 -0.000004114 0.000002185 0.000005049 0.000002014 0.000000024 0.000001248 0.000000716 -0.000005451 0.000007200 0.000004975 -0.000003000 0.000003624 -0.000003981 0.000000309 -0.000001206 -0.000000038 0.000003123 0.000012380 0.000004237 0.000000991 -0.000002591 -0.000002675 -0.000008718 0.000005156 -0.000000396 -0.000001604 -0.000001144 -0.000000352 -0.000002548 -0.000002449 0.000000165 -0.000002719 -0.000000982 -0.000000953 0.000001914 -0.000000406 0.000000426 -0.000001436 -0.000003489 0.000000783 0.000002249 -0.000002180 -0.000002208 0.000004254 -0.000000165 -0.000000165 -0.000000012 -0.000001581 -0.000001268 0.000002152 -0.000000265 -0.000003291 -0.000000541 0.000002612 -0.000002642 0.000000906 0.000000980 0.000003533 0.000000992 0.000001040 -0.000002239 0.000006388 0.000000504 0.000000049 -0.000001926 0.000002986 0.000001998 -0.000001904 -0.000000631 -0.000000350 -0.000000593 0.000000728 0.000001082 0.000003975 0.000000054 0.000001300 0.000000819 -0.000003265 0.000000563 -0.000001857 -0.000000763 0.000000426 0.000002792 -0.000000447 -0.000000409 0.000002252 0.000000491 0.000001664 -0.000000930 -0.000002148 -0.000000533 -0.000001472 0.000001649 -0.000003050 0.000000344 -0.000000601 373.2488031999997 AuxInfo=1/0/N:29,16,24,26,25,28,8,9,11,12,23,14,13,18,19,20,22,10,17,15,21,27,7,1,6,5,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:53FOOOO1NCCCC3CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3s8;s3s9;s10;s10;s4s13;s2;s1s14;s15s17;s4;s19;s6;s21;s20s22;s20;s21s24;s22;s5s6;s26s27;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;s19;s23;s24;s25;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000132306 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H24FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.2488031999997 0 1 AuxInfo=1/0/N:29,16,24,26,25,28,8,9,11,12,23,14,13,18,19,20,22,10,17,15,21,27,7,1,6,5,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:53FOOOO1NCCCC3CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3s8;s3s9;s10;s10;s4s13;s2;s1s14;s15s17;s4;s19;s6;s21;s20s22;s20;s21s24;s22;s5s6;s26s27;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;s19;s23;s24;s25;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26101.inp" -scrdir="/scratch/" chk=000132306-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 000132306 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000050 0.075127 0.023827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2565.2053551390 338 792 338 105 105 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 53 53 53 1.00e+00 60 F C23H24FNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2488031999997 AuxInfo=1/0/N:29,16,24,26,25,28,8,9,11,12,23,14,13,18,19,20,22,10,17,15,21,27,7,1,6,5,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:53FOOOO1NCCCC3CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3s8;s3s9;s10;s10;s4s13;s2;s1s14;s15s17;s4;s19;s6;s21;s20s22;s20;s21s24;s22;s5s6;s26s27;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;s19;s23;s24;s25;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3521799 0.0521536 0.0481786 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= 24753 NPrTT= 126934 LenC2= 18048 LenP2D= 54770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1344.19779800488 -1344.09318316053 0.104614844356 -1344.45300058298 -0.359817422449 -1344.49121671328 -0.038216130303 -1344.61708341455 -0.125866701273 -1344.63054909853 -0.013465683980 -1344.63240094909 -0.001851850555 -1344.63286458032 -0.000463631229 -1344.63290372402 -0.000039143706 -1344.63293113402 -0.000027410003 -1344.63294593538 -0.000014801360 -1344.63294018815 0.000005747233 -1344.63294727875 -0.000007090602 -1344.63294752170 -0.000000242943 -1344.63294753452 -0.000000012818 -1344.63294753505 -0.000000000533 -1344.63294753517 -0.000000000121 -1344.63294753515 0.000000000023 -1344.63294754 18 1.338148262675e+03 -8.269144478262e+03 3.021157912913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 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= 590000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 9.56D+02 1.36D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 3.80D+02 3.71D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.28D+00 9.74D-02. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 6.95D-04 2.77D-03. 111 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.36D-07 3.46D-05. 14 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 2.21D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 5.60D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 764 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.279 15.235 250.142 4.428 25.615 181.402 757.073 55.028 484.566 16.575 69.372 315.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9167.500S 2017-07-15T13:15:17.000+02:00 -24.27663 -18.80767 -18.77269 -18.75744 -18.73546 -14.06475 -10.00633 -9.99800 -9.98461 -9.97700 -9.97571 -9.97522 -9.94327 -9.94253 -9.93907 -9.93761 -9.93655 -9.93561 -9.93485 -9.93377 -9.93014 -9.92745 -9.92635 -9.92366 -9.92084 -9.91927 -9.91691 -9.90800 -9.90390 -1.10467 -0.98385 -0.95262 -0.94170 -0.92630 -0.88569 -0.80435 -0.79772 -0.75948 -0.74416 -0.72328 -0.69852 -0.69493 -0.69135 -0.68584 -0.66256 -0.64290 -0.63167 -0.59720 -0.59520 -0.58265 -0.57457 -0.56055 -0.55040 -0.54722 -0.50934 -0.50445 -0.49443 -0.48363 -0.46381 -0.45639 -0.45527 -0.44502 -0.44284 -0.43285 -0.42936 -0.42794 -0.42748 -0.42674 -0.41753 -0.40993 -0.40796 -0.40735 -0.39708 -0.39239 -0.38974 -0.37551 -0.37510 -0.36799 -0.36753 -0.35811 -0.35571 -0.35288 -0.35151 -0.34805 -0.34504 -0.33827 -0.33727 -0.33270 -0.32190 -0.31869 -0.31720 -0.30674 -0.30011 -0.28899 -0.28587 -0.27521 -0.26758 -0.25588 -0.23425 -0.23178 -0.21981 -0.21231 -0.21038 -0.20190 -0.20009 -0.09585 -0.05987 -0.05513 -0.04107 -0.03641 0.02069 0.03844 0.04281 0.05720 0.06089 0.06337 0.07137 0.07679 0.08024 0.08243 0.08976 0.09680 0.09855 0.10170 0.10370 0.10628 0.10871 0.11774 0.12098 0.12592 0.12855 0.13863 0.14426 0.14765 0.14867 0.15129 0.15450 0.15586 0.16432 0.16507 0.16621 0.17034 0.17256 0.17484 0.17856 0.18344 0.18640 0.19072 0.19536 0.20596 0.20819 0.21123 0.21150 0.21296 0.22060 0.22331 0.22646 0.23538 0.24312 0.24359 0.24575 0.25437 0.25624 0.26299 0.26896 0.27253 0.28354 0.28865 0.29056 0.29480 0.29539 0.29827 0.30468 0.30923 0.31165 0.31912 0.32312 0.32627 0.32849 0.33042 0.33613 0.34107 0.34811 0.34816 0.35595 0.35934 0.36084 0.36507 0.36629 0.37357 0.37639 0.38089 0.38286 0.38492 0.39013 0.39700 0.39980 0.40091 0.40563 0.41086 0.41550 0.41975 0.42708 0.43177 0.43929 0.44019 0.44524 0.45026 0.46100 0.46622 0.47856 0.48061 0.49250 0.49705 0.50095 0.50898 0.51745 0.52546 0.53265 0.53689 0.55508 0.56728 0.56993 0.57487 0.58665 0.58882 0.60639 0.62049 0.63213 0.63662 0.65013 0.65925 0.66732 0.67622 0.68028 0.68872 0.71946 0.74279 0.76131 0.76634 0.77607 0.78818 0.79526 0.81390 0.83614 0.85210 0.85388 0.86142 0.87338 0.87768 0.88310 0.89363 0.90348 0.91152 0.91880 0.92464 0.93004 0.93382 0.94362 0.95431 0.95850 0.96608 0.96957 0.97362 0.98851 0.99379 1.00146 1.00684 1.01569 1.03173 1.04049 1.05306 1.06432 1.06839 1.07947 1.08780 1.10016 1.11351 1.11901 1.12651 1.13357 1.13368 1.14623 1.15015 1.16096 1.16915 1.17567 1.18024 1.18541 1.18982 1.22224 1.24004 1.28128 1.29250 1.31223 1.33285 1.33952 1.36410 1.38521 1.38770 1.42842 1.46313 1.50544 1.52472 1.70839 1.71316 1.74991 1.80062 1.93669 22.27913 22.30289 22.43806 22.48962 22.50504 22.50950 22.52498 22.54172 22.55415 22.56368 22.57411 22.57727 22.62052 22.63665 22.65262 22.66348 22.67672 22.69979 22.70483 22.71879 22.72626 22.77565 22.78994 31.50796 41.52447 41.55383 41.56331 41.57243 52.98839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.209383 -0.300243 -0.234949 -0.273663 -0.275435 -0.205873 0.225205 -0.448961 -0.494881 0.483159 -0.326793 -0.332610 -0.520856 -0.605490 0.382476 -0.536839 0.374989 -0.559308 -0.457523 0.488834 0.217183 0.375182 -0.640162 -0.373894 -0.333510 -0.275012 0.123731 -0.292838 -0.664427 0.221035 0.229118 0.222697 0.216089 0.215951 0.212422 0.195533 0.218825 0.287331 0.265844 0.226470 0.230923 0.209082 0.281299 0.223052 0.225047 0.239630 0.255105 0.255976 0.242222 0.251470 0.236773 0.292058 0.237939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.209383 -0.300243 -0.234949 -0.273663 -0.275435 -0.205873 0.225205 0.001192 -0.056094 0.483159 0.101580 0.081748 -0.233526 -0.339646 0.382476 0.129636 0.374989 -0.278008 -0.009425 0.488834 0.217183 0.375182 -0.400532 -0.118788 -0.077534 -0.032790 0.123731 -0.041368 0.102344 0.00000 7.50916490e-01 -5.03551018e-01 -2.62311180e-01 4.24279116e+02 1.52345404e+01 2.50142371e+02 4.42793634e+00 2.56149261e+01 1.81401776e+02 -7.3575 -4.0210 -2.9694 -0.0009 -0.0004 0.0011 5.8194 16.7726 25.3415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.6440 16.1595 25.3302 29.0414 61.8426 73.0265 86.2131 95.2686 108.7624 116.2804 131.8097 149.0585 181.3054 184.1081 204.3127 214.5746 215.3067 229.2723 234.3076 247.9408 254.5462 274.7225 284.4173 305.8704 322.3486 351.8911 361.4110 379.1393 386.6527 396.6721 411.2560 433.8555 438.6012 474.1145 491.6184 503.2368 513.8016 518.0238 530.1401 537.4141 571.0172 575.1730 590.7148 614.2909 615.8259 647.0189 677.7136 692.8271 699.6473 731.1794 769.4747 780.3106 791.2919 796.1477 803.3456 823.8231 834.2902 840.6440 862.8559 873.2806 882.0593 887.1209 897.7903 909.6967 917.3610 945.2081 960.5799 962.5956 981.2180 984.5600 995.9928 1005.8429 1011.8240 1014.1939 1020.5461 1053.0515 1059.1246 1070.5133 1104.7242 1107.4208 1113.2034 1119.5980 1121.5092 1135.6572 1158.9585 1161.3589 1169.7958 1173.6797 1193.5141 1201.0229 1204.5186 1239.2938 1250.0752 1251.8311 1258.7948 1272.3646 1276.2485 1286.4891 1294.2250 1322.5744 1327.6952 1344.3276 1348.3143 1351.7036 1375.6843 1378.2338 1392.4743 1411.8595 1424.8376 1427.0702 1427.1274 1432.7866 1440.7764 1448.2740 1451.4296 1462.1786 1463.5042 1468.9255 1474.2480 1478.9977 1480.3891 1498.8230 1501.1196 1566.4676 1570.7452 1598.6841 1614.5783 1633.0773 1645.5701 2947.1997 2951.5349 2960.9267 2981.3936 2989.0722 2997.0022 3004.5338 3011.2574 3033.4561 3057.5220 3068.5374 3076.5215 3077.4332 3082.6444 3098.0514 3118.0594 3118.4540 3129.8923 3150.3173 3165.2003 3178.2974 3185.1124 3185.4215 3190.3382 4.4714 5.4823 6.6012 4.5248 6.5939 5.0610 5.3385 5.5051 2.6643 3.4843 3.0743 1.9571 3.6794 2.5186 4.0421 1.2233 2.4571 5.4933 4.3745 4.0656 4.9643 2.6818 3.7795 4.1655 3.4468 3.2785 3.5770 2.9402 3.6332 3.2959 3.4109 3.2248 6.4619 4.9901 3.2426 6.5759 3.1869 3.8598 5.8445 3.9753 6.2146 3.3622 4.8172 4.5619 4.8977 2.8250 4.1717 4.1830 2.2939 5.5390 3.8025 5.2866 4.0657 1.6171 4.2538 1.6964 1.5437 1.5853 1.7420 2.5140 1.6056 2.4974 2.3057 2.5176 2.3538 3.4660 1.5171 2.3948 5.2968 1.3372 2.8880 3.6633 1.9091 2.2086 2.8058 3.9442 2.4578 5.1274 1.9108 1.7256 1.3569 2.0097 1.3163 1.8718 1.4114 1.4189 1.8270 1.8262 1.2595 1.4116 1.1805 1.4092 1.8215 1.4090 1.3231 2.4728 1.8592 2.4086 1.7222 1.4018 3.0586 1.4681 1.2126 1.7549 1.2575 1.7408 7.7397 4.0837 1.9376 1.2636 1.4159 1.3821 3.4285 1.0879 1.0802 1.5885 1.3659 1.1042 1.1238 1.2579 1.0656 1.0453 2.8885 7.3542 6.6214 6.9544 7.5485 6.7103 7.4862 1.0577 1.0321 1.0669 1.0642 1.0344 1.0599 1.0602 1.1041 1.1025 1.1002 1.1004 1.1024 1.0982 1.1021 1.0994 1.0922 1.0985 1.0903 1.0892 1.0901 1.0947 1.0917 1.0959 1.0935 0.0000 0.0008 0.0025 0.0022 0.0149 0.0159 0.0234 0.0294 0.0186 0.0278 0.0315 0.0256 0.0713 0.0503 0.0994 0.0332 0.0671 0.1701 0.1415 0.1473 0.1895 0.1192 0.1801 0.2296 0.2110 0.2392 0.2753 0.2490 0.3200 0.3056 0.3399 0.3576 0.7324 0.6609 0.4617 0.9812 0.4957 0.6103 0.9678 0.6765 1.1939 0.6553 0.9904 1.0142 1.0944 0.6968 1.1289 1.1830 0.6616 1.7447 1.3265 1.8965 1.4999 0.6039 1.6175 0.6783 0.6331 0.6601 0.7641 1.1296 0.7360 1.1580 1.0950 1.2275 1.1671 1.8244 0.8248 1.3074 3.0046 0.7637 1.6880 2.1837 1.1515 1.3384 1.7218 2.5770 1.6244 3.4620 1.3739 1.2468 0.9907 1.4843 0.9755 1.4224 1.1169 1.1276 1.4730 1.4822 1.0571 1.1997 1.0091 1.2752 1.6770 1.3009 1.2352 2.3586 1.7842 2.3487 1.6996 1.4447 3.1766 1.5632 1.2988 1.8891 1.4022 1.9482 8.8420 4.7960 2.3177 1.5162 1.6991 1.6717 4.1932 1.3444 1.3407 2.0009 1.7237 1.4038 1.4391 1.6212 1.3760 1.3835 3.8349 10.6323 9.6253 10.4721 11.5939 10.5440 11.9439 5.4130 5.2977 5.5109 5.5734 5.4452 5.6088 5.6391 5.8986 5.9770 6.0598 6.1044 6.1478 6.1279 6.1702 6.2171 6.2565 6.2941 6.2931 6.3687 6.4344 6.5155 6.5256 6.5518 6.5573 0.5773 0.8568 0.6285 0.7165 1.0125 0.1962 4.2209 3.8192 2.4488 0.5410 2.1666 0.2918 2.8806 4.3065 4.5911 2.5969 5.6958 3.1161 0.1998 0.3852 2.0968 3.4013 7.5313 2.7972 2.1355 2.8142 2.2954 9.4647 6.5015 2.0425 4.7274 2.9369 11.2871 6.5381 4.3826 5.1584 3.1101 5.8205 5.1324 30.8120 5.8614 4.6003 0.8183 2.2547 0.4743 1.3127 6.1875 5.7338 16.0965 2.1267 2.1068 25.6477 14.5230 1.7744 16.3947 30.7398 45.3236 4.6908 39.4177 9.4050 4.8127 13.8191 23.1842 9.7155 13.3327 4.7132 1.7557 15.3547 10.3452 0.9940 18.6312 243.4619 8.0696 33.6528 71.5220 3.8486 14.7668 28.4230 126.6287 96.5655 4.8562 22.5013 0.2206 27.4462 12.1089 7.8011 20.4992 19.7557 34.2738 11.4375 6.2746 6.0939 23.7791 7.7796 3.0559 7.4070 49.7978 211.2025 3.3938 0.3249 1.8153 53.5575 8.9101 17.4343 0.8311 26.3420 35.7734 18.8395 79.5134 15.3301 47.9963 40.6200 17.1830 7.5529 4.7250 44.2883 13.1028 16.1236 77.0867 2.2356 2.4028 19.6446 23.5674 254.7874 22.3798 114.8278 277.3076 29.6559 280.4297 25.3015 56.3226 57.5101 53.1522 35.3743 22.0906 16.2224 22.6869 60.6883 35.2052 22.1077 23.1249 26.7565 42.1224 21.9101 7.0364 3.5027 13.4630 4.8648 9.3290 7.0888 0.5532 4.2523 0.1279 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.02 0.11 -0.02 0.01 -0.04 -0.01 -0.05 -0.05 0.01 0.03 0.03 0.00 -0.06 0.03 -0.01 0.02 -0.06 -0.01 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.05 -0.06 -0.01 -0.02 -0.05 0.00 0.01 0.01 0.01 0.01 0.05 0.01 0.02 0.03 -0.02 0.05 -0.04 0.02 0.02 0.08 0.02 0.03 0.07 0.00 0.03 -0.01 0.00 0.04 -0.03 -0.01 0.03 -0.05 0.01 -0.05 0.06 0.01 -0.05 0.07 -0.02 0.12 -0.14 -0.02 0.11 -0.15 0.02 -0.14 0.17 0.01 -0.06 0.04 0.02 -0.14 0.16 -0.02 0.11 -0.18 0.00 -0.04 -0.03 0.01 -0.06 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.01 -0.08 -0.06 -0.02 -0.04 -0.08 -0.02 -0.01 -0.06 -0.01 -0.02 -0.04 -0.01 0.01 -0.02 0.01 0.00 0.06 -0.01 0.06 -0.02 -0.03 0.06 -0.06 -0.02 0.05 -0.04 0.02 0.03 0.09 -0.02 0.01 -0.01 0.00 0.04 -0.01 0.02 -0.11 0.16 -0.03 0.18 -0.22 -0.03 0.18 -0.24 0.03 -0.20 0.25 0.03 -0.21 0.23 -0.02 0.24 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