Gaussian 09 GINC-KIMIK2022 CBGUSER 000102653 EM64L-G09RevD.01 26-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 296.2374999999998 0 1 AuxInfo=1/0/N:21,22,10,11,15,16,24,23,17,20,19,18,13,6,8,5,14,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:54O1NNCCCC3CC3CCC3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;s12;s2;s2;s13;s12;s14s17;s14;s15;s16;s18;s20s23;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s15;s16;s16;s17;s3;s3;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19308.inp" -scrdir="/scratch/" chk=000102653.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 000102653 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 24 9 8 15 16 9 42 43 5 6 7 9 10 11 25 8 26 27 12 13 28 29 30 31 32 33 34 35 14 18 17 36 19 20 21 37 38 22 39 40 19 41 23 44 45 24 46 47 48 49 50 51 52 24 53 54 1.2322 1.4608 1.463 1.463 1.3786 1.0148 1.014 1.5919 1.579 1.553 1.5654 1.5388 1.5378 1.088 1.5388 1.0898 1.0961 1.3761 1.3708 1.0939 1.0894 1.0965 1.0935 1.094 1.0982 1.0901 1.0916 1.4153 1.4043 1.3917 1.0777 1.4043 1.4045 1.5193 1.0967 1.0915 1.5193 1.0974 1.0948 1.3953 1.0864 1.3951 1.0811 1.0881 1.3951 1.088 1.0943 1.0955 1.0962 1.096 1.0955 1.0947 1.3917 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 9 9 42 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 26 4 4 12 2 2 2 6 6 28 1 1 3 5 5 5 30 30 31 5 5 5 33 33 34 7 7 14 7 7 17 12 12 19 2 2 2 21 21 37 2 2 2 22 22 39 13 13 19 12 12 23 14 14 17 14 14 24 15 15 15 47 47 48 16 16 16 50 50 51 18 18 24 20 20 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 15 16 16 42 43 43 6 7 9 7 9 9 10 11 25 11 25 25 8 26 27 26 27 27 12 13 13 6 28 29 28 29 29 3 4 4 30 31 32 31 32 32 33 34 35 34 35 35 14 18 18 17 36 36 19 20 20 21 37 38 37 38 38 22 39 40 39 40 40 19 41 41 23 44 44 17 45 45 24 46 46 47 48 49 48 49 49 50 51 52 51 52 52 24 53 53 23 54 54 110.5238 110.5145 110.393 120.3146 123.7636 115.8845 107.333 109.3708 110.8783 113.5258 104.5711 111.0412 114.4752 114.6921 111.8719 108.141 103.5242 102.9586 115.3955 106.3534 109.761 112.5563 105.923 106.5312 120.061 115.246 124.693 109.9636 107.3062 110.7777 105.0815 117.6127 105.3658 120.8964 123.2753 115.6972 110.3575 112.1257 112.0412 106.6182 106.9238 108.4945 109.4533 113.5617 113.533 104.4412 105.6809 109.4813 117.307 123.4117 119.2813 117.9902 127.1121 114.1785 119.2902 119.2711 121.4387 111.1776 112.2339 112.0274 109.8603 103.0403 108.0771 111.1853 111.9994 110.6027 109.6104 105.6293 107.5567 120.0405 120.1028 119.8231 120.6744 124.9664 114.1255 120.6791 120.5456 118.7736 120.6796 120.535 118.7853 112.4725 111.8029 109.6327 108.9784 106.409 107.2753 109.4696 111.8307 112.5571 107.2097 106.4226 109.0727 120.0533 120.0317 119.9035 120.0403 119.9494 120.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 42 42 43 43 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 4 4 4 26 26 26 27 27 27 4 4 13 13 4 4 12 12 7 7 18 18 7 7 14 14 7 7 36 36 12 12 20 20 12 12 19 19 2 2 2 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 13 13 41 41 12 12 44 44 14 14 46 46 18 18 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 6 28 29 6 28 29 21 37 38 21 37 38 22 39 40 22 39 40 1 4 1 4 10 11 25 10 11 25 10 11 25 8 26 27 8 26 27 8 26 27 12 13 12 13 12 13 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 28 29 2 28 29 2 28 29 14 18 14 18 17 36 17 36 19 20 19 20 23 44 23 44 19 41 19 41 17 45 17 45 24 46 24 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 14 45 14 45 24 53 24 53 23 54 23 54 20 54 20 54 57.501 171.2755 -74.2006 -179.996 -66.2216 48.3023 -177.4281 59.0697 -62.7337 59.998 -63.5043 174.6924 57.4208 -65.5904 174.4461 -179.9998 56.9889 -62.9745 -2.8692 -178.8383 174.8136 -1.1555 -66.892 58.9688 175.7463 56.6789 -177.4602 -60.6828 179.4601 -54.679 62.0985 -177.779 56.6416 -58.2249 61.235 -64.3443 -179.2109 -59.9475 174.4731 59.6066 62.6738 -117.3173 -177.4921 2.5168 -60.0104 119.9985 32.3296 -151.8078 -83.0496 92.813 154.1381 -29.9993 -172.6359 -53.9402 68.3385 58.156 176.8517 -60.8696 -50.5984 68.0973 -169.624 -174.1046 69.6275 -56.2995 -45.0184 -161.2863 72.7866 64.1237 -52.1442 -178.0713 -179.6093 65.1974 -51.5888 -57.2866 -172.4799 70.7338 58.7471 -56.4462 -173.2324 179.994 0.003 -0.0158 179.9932 -179.975 10.3569 0.0343 -169.6337 -0.0103 -179.9939 179.9812 -0.0024 179.998 5.8861 0.0071 -174.1049 -0.0264 -177.9124 170.9537 -6.9323 0.0168 179.5359 180.0 -0.4808 -0.0127 179.9179 -179.9959 -0.0654 -74.7125 48.2797 167.1145 50.1352 173.1274 -68.0378 165.1159 -71.892 46.9429 167.2636 48.5994 -74.6011 -68.3635 172.9723 49.7718 47.2432 -71.421 165.3785 0.002 -179.5256 177.8939 -1.6337 0.0033 -178.7636 174.7181 -4.0488 0.0232 179.7062 -179.9085 -0.2256 -0.0184 -179.7012 178.75 -0.9327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18652 LenP2D= 58091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00216 0.00245 0.00281 0.00338 0.00504 0.00567 0.00615 0.00658 0.00752 0.00854 0.01600 0.01815 0.01909 0.01990 0.02006 0.02034 0.02069 0.02086 0.02093 0.02102 0.02149 0.02163 0.02169 0.02171 0.02179 0.02280 0.02384 0.02449 0.03036 0.03422 0.03721 0.04167 0.04258 0.04364 0.04655 0.04860 0.05140 0.05182 0.05198 0.05477 0.05540 0.05561 0.05570 0.05586 0.05628 0.05696 0.05707 0.05737 0.05779 0.07084 0.07714 0.08235 0.09244 0.09372 0.09477 0.09557 0.12618 0.12800 0.12881 0.13028 0.14903 0.15584 0.15722 0.15895 0.15958 0.15985 0.15988 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16013 0.16020 0.16045 0.16074 0.16126 0.16203 0.17204 0.17916 0.18588 0.19377 0.20081 0.21157 0.21856 0.21967 0.22020 0.22204 0.22587 0.23401 0.23693 0.24610 0.24790 0.25068 0.25483 0.26468 0.27427 0.28281 0.28596 0.28983 0.30135 0.30443 0.30779 0.31240 0.33283 0.33674 0.33930 0.34000 0.34055 0.34113 0.34128 0.34179 0.34184 0.34278 0.34290 0.34302 0.34356 0.34393 0.34421 0.34477 0.34565 0.34700 0.34801 0.34990 0.35041 0.35058 0.35096 0.35234 0.35237 0.35263 0.35392 0.35971 0.36101 0.36396 0.37308 0.38245 0.39901 0.41290 0.42524 0.43414 0.44038 0.45170 0.45316 0.45686 0.45923 0.46068 0.46521 0.47191 0.49424 0.50401 0.53119 0.88459 RFO step: Lambda=-2.49612886D-07. 1 2 3 0.00176640 0.00000160 0.00000000 0.00000105 0.00000005 0.00000005 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 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 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0.00011 -0.00002 0.00009 0.00008 -0.00005 0.00006 0.00016 0.00003 0.00014 -0.00131 -0.00131 -0.00122 -0.00130 -0.00130 -0.00121 -0.00109 -0.00109 -0.00100 -0.00059 -0.00047 -0.00039 -0.00026 -0.00015 -0.00028 0.00005 -0.00007 -0.00002 0.00004 -0.00021 -0.00015 0.00030 0.00024 0.00043 0.00037 2.39888 2.81289 2.81102 2.81190 2.61439 1.92774 1.92619 3.02616 2.97582 2.93702 2.96255 2.92964 2.93141 2.09079 2.92798 2.09176 2.08230 2.75755 2.65215 2.08376 2.11280 2.08938 2.08428 2.09167 2.09119 2.07994 2.08914 2.74985 2.72104 2.69692 2.06410 2.70778 2.71242 2.91214 2.11848 2.09130 2.91163 2.11737 2.08830 2.63005 2.07014 2.63892 2.06423 2.07198 2.63430 2.07257 2.08806 2.08592 2.09048 2.09069 2.08574 2.08827 2.69988 2.07025 2.07001 1.96746 1.96795 1.97026 2.06317 2.12274 2.09048 1.88820 1.89214 1.92510 1.98672 1.84349 1.92756 1.95804 2.00411 1.85369 1.90350 1.87466 1.86239 2.07623 1.89319 1.87625 1.91209 1.84710 1.84513 2.12259 2.10145 2.05642 1.93257 1.88597 1.94035 1.89666 1.95073 1.85424 2.10104 2.16241 2.01882 1.90569 1.96731 1.94670 1.88430 1.87204 1.88440 1.89736 1.94338 1.95276 1.88745 1.86882 1.91135 2.08033 2.16120 2.04164 2.14302 2.08808 2.05183 2.09579 2.09468 2.09271 1.97526 1.94501 1.88159 1.91695 1.88548 1.85420 1.96838 1.94409 1.88173 1.91688 1.89251 1.85571 2.09622 2.08253 2.10442 2.12464 2.09910 2.05938 2.09456 2.07731 2.11130 2.11433 2.06580 2.10306 1.95566 1.91937 1.92858 1.88271 1.87666 1.89919 1.92918 1.92052 1.95409 1.89875 1.87880 1.88079 2.10806 2.08606 2.08906 2.08302 2.10494 2.09523 1.43203 -2.77582 -0.74748 -2.59501 -0.51968 1.50866 -2.72077 1.39166 -0.63660 1.30747 -0.86329 -2.89155 1.32455 -0.84016 -2.86981 -2.70394 1.41454 -0.61512 -0.03138 -3.12887 -3.04767 0.13803 -1.36918 0.81707 2.87076 0.79309 2.97933 -1.25016 2.90559 -1.19135 0.86235 -3.03964 1.04396 -0.94362 1.13926 -1.06032 -3.04790 -0.97835 3.10525 1.11768 1.18532 -1.87535 -2.99580 0.22672 -0.92566 2.29686 0.43268 -2.75476 -1.60375 1.49199 2.52392 -0.66352 3.09095 -1.09817 1.02508 0.85052 2.94458 -1.21535 -1.16158 0.93248 3.05574 2.93567 0.85809 -1.28727 -1.13309 3.07252 0.92716 0.88690 -1.19067 2.94716 -3.07613 1.13819 -0.90251 -0.88559 -2.95445 1.28803 1.09622 -0.97264 -3.01334 -3.06863 0.06848 -0.00595 3.13116 3.07053 -0.04611 0.00686 -3.10978 0.00111 3.13758 -3.13630 0.00016 -3.13503 0.01802 0.00218 -3.12796 -0.00266 -3.13888 3.11446 -0.02175 0.00319 3.13881 -3.13328 0.00234 -0.00305 3.14080 3.13343 -0.00591 -1.09126 1.00254 3.09951 1.09470 -3.09469 -0.99772 3.11000 -1.07939 1.01758 3.12755 1.03000 -1.06114 -0.97602 -3.07356 1.11848 1.04497 -1.05258 3.13946 -0.00253 -3.13804 3.13361 -0.00189 -0.00172 -3.14055 3.12867 -0.01017 0.00356 -3.13978 -3.14034 -0.00050 -0.00120 -3.14105 3.13763 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.009535 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.272664e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 24 9 8 15 16 9 42 43 5 6 7 9 10 11 25 8 26 27 12 13 28 29 30 31 32 33 34 35 14 18 17 36 19 20 21 37 38 22 39 40 19 41 23 44 45 24 46 47 48 49 50 51 52 24 53 54 1.2694 1.4884 1.4874 1.488 1.3835 1.0201 1.0193 1.6014 1.5748 1.5543 1.5677 1.5503 1.5512 1.1064 1.5494 1.1069 1.1019 1.4593 1.4035 1.1027 1.1181 1.1057 1.1029 1.1068 1.1066 1.1006 1.1055 1.4552 1.44 1.4271 1.0923 1.4329 1.4354 1.541 1.1211 1.1067 1.5408 1.1205 1.1051 1.3918 1.0955 1.3964 1.0923 1.0964 1.394 1.0968 1.1049 1.1038 1.1062 1.1064 1.1037 1.1051 1.4287 1.0955 1.0954 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 9 9 42 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 26 4 4 12 2 2 2 6 6 28 1 1 3 5 5 5 30 30 31 5 5 5 33 33 34 7 7 14 7 7 17 12 12 19 2 2 2 21 21 37 2 2 2 22 22 39 13 13 19 12 12 23 14 14 17 14 14 24 15 15 15 47 47 48 16 16 16 50 50 51 18 18 24 20 20 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 15 16 16 42 43 43 6 7 9 7 9 9 10 11 25 11 25 25 8 26 27 26 27 27 12 13 13 6 28 29 28 29 29 3 4 4 30 31 32 31 32 32 33 34 35 34 35 35 14 18 18 17 36 36 19 20 20 21 37 38 37 38 38 22 39 40 39 40 40 19 41 41 23 44 44 17 45 45 24 46 46 47 48 49 48 49 49 50 51 52 51 52 52 24 53 53 23 54 54 112.7266 112.7622 112.9004 118.2014 121.6301 119.7788 108.1651 108.4055 110.3089 113.8251 105.6413 110.4485 112.1935 114.8231 106.2175 109.0483 107.4107 106.7114 118.9401 108.4432 107.5159 109.5797 105.8331 105.728 121.6144 120.4108 117.8188 110.7482 108.0734 111.1605 108.6582 111.7641 106.2348 120.3718 123.8964 115.6803 109.1846 112.722 111.539 107.9576 107.2551 107.9764 108.7122 111.3564 111.876 108.1384 107.0761 109.5155 119.1941 123.8346 116.9709 122.7883 119.6474 117.5496 120.0834 120.0204 119.8956 113.1854 111.4408 107.8091 109.8242 108.0203 106.2429 112.7919 111.3876 107.8201 109.8179 108.4314 106.3198 120.1071 119.3207 120.5715 121.7351 120.2762 117.9854 120.0074 119.023 120.9688 121.1418 118.3618 120.4964 112.0567 109.9772 110.4908 107.871 107.5253 108.8119 110.528 110.0534 111.9616 108.7854 107.6459 107.7566 120.7847 119.5243 119.6907 119.3467 120.6062 120.047 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 42 42 43 43 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 4 4 4 26 26 26 27 27 27 4 4 13 13 4 4 12 12 7 7 18 18 7 7 14 14 7 7 36 36 12 12 20 20 12 12 19 19 2 2 2 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 13 13 41 41 12 12 44 44 14 14 46 46 18 18 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 6 28 29 6 28 29 21 37 38 21 37 38 22 39 40 22 39 40 1 4 1 4 10 11 25 10 11 25 10 11 25 8 26 27 8 26 27 8 26 27 12 13 12 13 12 13 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 28 29 2 28 29 2 28 29 14 18 14 18 17 36 17 36 19 20 19 20 23 44 23 44 19 41 19 41 17 45 17 45 24 46 24 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 14 45 14 45 24 53 24 53 23 54 23 54 20 54 20 82.0023 -159.0841 -42.8739 -148.7063 -29.7927 86.4175 -155.9923 79.6359 -36.5821 74.7875 -49.5843 -165.8023 75.8781 -48.1441 -164.4322 -154.9201 81.0578 -35.2303 -1.7931 -179.2836 -174.6082 7.9013 -78.4021 46.8421 164.5193 45.4627 170.707 -71.6158 166.5109 -68.2448 49.4323 -174.1139 59.8657 -54.0187 65.346 -60.6744 -174.5588 -56.0018 177.9778 64.0934 67.8919 -107.4685 -171.703 12.9366 -53.07 131.5697 24.8065 -157.802 -91.8617 85.5299 144.6281 -37.9803 177.0977 -62.9281 58.7399 48.7428 168.717 -69.615 -66.5401 53.4342 175.1021 168.0611 49.0246 -73.8992 -65.0688 175.8948 52.971 50.6639 -68.3726 168.7036 -176.2093 65.2312 -51.6757 -50.7328 -169.2923 73.8008 62.8406 -55.7189 -172.6258 -175.756 4.0095 -0.28 179.4856 175.8752 -2.6986 0.3422 -178.2315 0.0371 179.7596 -179.7444 -0.0219 -179.6303 1.0384 0.1401 -179.1913 -0.1495 -179.8299 178.4524 -1.2279 0.1612 179.8264 -179.5616 0.1035 -0.1508 179.9676 179.5722 -0.3094 -62.5306 57.4428 177.5839 62.7167 -177.3099 -57.1688 178.1806 -61.846 58.2951 179.2709 59.0899 -60.7287 -55.8468 -176.0278 64.1536 59.9346 -60.2463 179.9351 -0.1112 -179.7697 179.5652 -0.0934 -0.0897 -179.9246 179.2564 -0.5785 0.205 -179.8987 -179.916 -0.0196 -0.0861 -179.983 179.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,22,10,11,15,16,24,23,17,20,19,18,13,6,8,5,14,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:54O1NNCCCC3CC3CCC3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;s12;s2;s2;s13;s12;s14s17;s14;s15;s16;s18;s20s23;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s15;s16;s16;s17;s3;s3;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3734527 0.1597982 0.1461173 -9.91218 -9.91034 -9.90930 -9.90744 -9.90738 -9.90425 -9.90387 -9.90325 -9.90266 -9.90250 -9.90204 -9.90028 -9.89704 -9.89288 -9.88970 -9.87580 -9.87508 -9.86935 -9.85227 -0.95953 -0.84999 -0.82729 -0.81385 -0.76515 -0.74424 -0.70531 -0.69468 -0.69236 -0.68455 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0.60876 1.09648 -0.33416 0.02259 -0.73473 0.51343 -0.61402 -0.42252 -0.27770 -0.38915 0.61913 0.73093 0.30885 0.02058 -0.06705 1.01356 0.06430 0.73641 0.84712 -0.36173 0.19541 0.91671 0.14965 0.28402 0.32947 0.19259 0.68248 0.46591 0.06319 -0.65420 -0.62606 0.73307 1.48957 1.56336 -1.15813 0.67286 -1.49084 -0.55778 -0.86742 0.32260 0.95272 -0.14272 0.70470 0.07991 0.17166 -0.45116 0.53549 0.04640 0.60525 -0.98286 0.18376 0.08055 0.49686 -0.22030 0.24155 -0.07092 0.07904 0.14943 0.19312 0.07217 -0.26042 0.01000 -0.15087 0.37376 0.66080 -0.26224 0.90253 -0.29139 0.53586 -1.44036 1.31619 0.01795 0.07819 0.34906 -0.95826 0.12738 -0.50622 0.45041 0.18641 0.41652 -0.48859 -0.33950 -0.60716 -0.52988 0.46120 0.12075 -0.48596 -1.52795 0.21655 0.38525 -0.39410 1.92992 0.45261 -1.86170 -1.30746 -0.50006 -0.27916 0.18815 -0.14562 0.14126 -0.38924 0.63581 0.02903 -0.34363 -0.24805 0.35065 -0.67135 2.87438 0.02995 -0.28340 -0.04058 -0.01162 -0.08339 0.00046 -0.00087 -0.07492 0.00572 -0.05507 -0.02978 0.01174 0.03981 -0.01229 -0.00871 0.01344 0.02134 -0.00497 0.08983 -0.02657 -0.00371 -0.02603 0.05422 0.05396 0.00124 -0.00879 0.00722 -0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00007 -0.00011 -0.00007 -0.00001 -0.00001 -0.00036 0.00007 -0.00001 -0.00001 -0.00024 -0.00009 0.00014 -0.00005 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00019 0.00033 0.00565 -0.01458 0.03661 0.01509 0.02406 -0.02854 0.00327 0.04352 -0.03288 -0.02934 0.01289 -0.00210 -0.07164 0.02853 0.03588 0.04917 0.00551 -0.01542 -0.00224 0.02983 -0.02595 -0.09624 -0.04362 0.10509 0.00516 0.02293 -0.01484 0.06748 -0.00407 -0.03545 -0.08346 0.09017 0.02547 -0.04269 0.00337 -0.00834 -0.00476 -0.08208 0.02743 -0.00666 0.06522 -0.02178 0.02623 0.06497 -0.05709 0.04520 0.01080 0.03231 -0.10508 0.01367 0.02357 -0.05764 0.00749 -0.00285 -0.00593 0.00983 0.02058 0.02184 -0.00326 -0.00053 -0.00261 0.00095 -0.00022 0.00109 -0.00030 0.00595 -0.00217 0.00120 -0.00712 -0.00331 -0.00274 0.01346 -0.02032 -0.01410 0.00741 0.04172 0.00368 -0.01878 0.03333 -0.01047 -0.00140 -0.02543 0.00442 0.00650 -0.00903 0.00239 0.01179 0.01426 -0.01082 -0.01204 0.00677 -0.01234 0.01688 0.00247 0.01728 0.01083 -0.00957 0.01246 0.01145 0.00162 -0.05356 -0.00189 -0.03607 0.02560 -0.03341 -0.08743 -0.01755 -0.03609 -0.05123 -0.09970 -0.04609 0.03910 -0.02242 -0.00882 -0.01847 0.02614 -0.01005 -0.01374 0.01666 -0.00663 -0.05318 0.03755 -0.02853 -0.00709 -0.00928 0.01963 0.00482 -0.02005 -0.02781 0.01403 -0.00921 0.02186 -0.02349 0.00625 0.00817 -0.06766 0.05382 0.02374 -0.00046 0.00772 -0.07706 0.04076 -0.00688 0.09724 -0.04601 0.01689 -0.03065 0.03503 0.02082 -0.01600 0.01123 0.00731 -0.01389 0.02017 0.02724 -0.01155 -0.02513 -0.02487 0.01802 0.00892 -0.06653 -0.02714 -0.02927 -0.00479 -0.02189 0.02523 -0.00932 -0.00556 -0.01852 0.00940 0.06363 0.01705 0.00071 0.00295 -0.01931 0.01991 0.04701 -0.05806 0.01570 0.03182 0.03871 -0.01566 0.03983 0.01530 -0.02686 0.08909 0.01691 0.04028 -0.08544 -0.00919 0.02451 0.03454 -0.00922 0.03450 0.05209 0.10252 -0.05927 0.03222 0.05555 -0.04520 0.13260 -0.04553 -0.04349 0.11963 0.05363 0.03183 -0.02701 -0.00118 0.03745 -0.00836 -0.00931 0.08125 -0.04782 0.16078 -0.11206 0.04380 0.07324 0.05715 -0.01272 0.33018 0.00560 0.74030 0.67753 -0.06811 0.05715 -0.22356 0.37120 0.09226 -0.25552 -0.22320 0.21384 -0.11100 -0.10940 0.07570 0.10718 -0.15434 -0.14912 0.15647 0.06985 -0.54844 0.26830 0.01796 -0.08479 -0.00277 0.11158 -0.06567 0.64869 0.01948 -0.04583 0.01024 0.01439 0.01149 -0.00408 -0.00272 0.00195 -0.00164 -0.00922 0.00731 -0.00129 -0.00178 0.00123 0.00063 -0.00104 -0.00065 0.00116 0.00081 0.00091 0.00542 0.00314 0.01425 0.00223 0.00070 0.00030 0.00077 -0.00006 -0.00015 0.00009 -0.00010 0.00020 -0.00044 -0.00130 0.00083 0.00011 0.00002 0.00298 0.00027 0.00070 0.00031 0.00160 -0.00002 -0.00079 0.00009 -0.00048 0.00038 0.00003 -0.00008 -0.00015 -0.00023 -0.00064 -0.00095 -0.00425 0.00295 -0.00598 0.00166 -0.00228 -0.00020 0.00025 0.00319 0.00718 0.01011 0.00395 0.00034 0.00712 0.00433 0.00287 0.00170 0.00882 -0.00756 0.00322 0.00976 -0.01438 -0.02068 -0.01752 0.03979 0.00207 0.02592 -0.01184 0.04458 0.00754 -0.04419 -0.06331 0.07601 0.00100 -0.03927 -0.02624 0.00299 -0.00974 -0.04950 0.02121 -0.00877 0.06436 -0.02107 0.02687 0.06652 -0.05720 0.04529 0.00177 0.03355 -0.11351 0.02699 0.01562 -0.05124 0.01226 -0.00148 -0.00424 0.00667 0.03053 0.02406 -0.00256 -0.00113 -0.00570 0.00414 0.00099 0.00618 0.00125 0.02932 -0.01504 -0.00683 -0.01789 -0.05019 -0.02844 0.21404 -0.29466 -0.14291 0.08223 0.62975 0.04915 -0.30791 0.55102 -0.21309 0.04634 -0.10834 -0.12913 0.19548 -0.19093 0.10308 0.18087 0.13269 -0.02100 -0.07398 -0.01526 -0.13469 0.01079 -0.09516 0.15929 0.04904 -0.05123 0.06100 0.01181 -0.05993 -0.13687 -0.15278 -0.19130 0.16790 -0.17740 -0.50643 -0.04366 -0.20325 -0.31792 -0.80485 -0.29804 0.48977 -0.17847 0.12003 0.03187 0.18179 -0.01633 -0.17152 0.40969 0.16372 0.04751 0.35209 0.14760 0.06945 -0.06536 0.12353 0.00316 -0.92360 -0.07659 -0.13481 -0.15380 0.41324 0.25470 0.94449 -0.06580 -1.96839 0.07247 0.69653 0.08806 -0.11910 -1.37474 0.11498 0.24549 1.17063 -0.99046 0.47276 -0.49425 0.48475 0.53483 -0.45600 -0.02589 -0.00258 -0.28339 -0.07494 -0.20955 -0.79863 -0.36166 -0.50900 -0.03206 0.41778 -1.33566 -0.39562 -0.51986 -0.50682 -1.06968 -0.02211 -0.04357 0.20379 0.29388 -0.11040 0.31362 -0.03261 0.35275 -0.56411 -0.56904 0.89230 1.19075 -0.07815 0.30760 -0.02869 1.55266 -1.40017 0.29536 0.74751 -0.61336 1.00961 0.70904 0.51550 -0.97756 0.33168 -0.09051 -0.02024 0.12210 -0.57601 0.05364 0.10139 0.12551 0.17569 -0.55483 0.18048 -1.01654 0.39286 0.42227 -0.83868 -0.50351 0.22487 0.17252 0.27365 -0.06711 -0.04033 0.10163 -0.19608 -0.11194 -0.48930 0.27903 -0.07299 -0.31059 -0.18194 0.05454 -0.85919 0.10883 -2.00785 -2.05898 0.25231 -0.25218 0.54753 -1.25482 -0.24292 0.75763 0.60772 -0.39739 0.46861 0.18063 -0.02153 -0.04552 1.13381 0.86322 -0.35551 -0.03986 2.13957 -0.77950 -0.08296 -0.10419 0.01784 -0.20186 0.09948 -2.01722 -0.14630 0.11203 -0.04114 -0.06033 -0.08746 0.03604 0.02575 -0.03838 0.01243 0.06355 -0.05121 -0.01787 -0.01798 0.00003 -0.00209 0.01064 0.00460 0.00180 -0.01855 -0.02380 -0.06014 -0.07551 -0.04616 0.04612 0.00898 -0.00563 0.00294 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.6328 -3.9449 0.2772 4.0049 -137.6060 -150.8526 -142.4816 5.2587 3.4100 -4.1639 6.0408 -7.2059 1.1651 5.2587 3.4100 -4.1639 115.6669 -61.0108 39.0544 44.4630 -21.9126 17.4239 6.8186 -2.0807 -19.2926 6.1465 -7030.4498 -2446.0202 -1566.7525 -29.9367 54.2903 -86.4467 10.4911 9.0237 39.7311 -1551.1740 -1533.3573 -713.0232 15.8855 -1.5219 3.3123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,22,10,11,15,16,24,23,17,20,19,18,13,6,8,5,14,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:54O1NNCCCC3CC3CCC3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;s12;s2;s2;s13;s12;s14s17;s14;s15;s16;s18;s20s23;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s15;s16;s16;s17;s3;s3;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3723940 0.1498426 0.1350791 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= 288 288 289 289 289 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18497 LenP2D= 57192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 288 288 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1001.01877473919 -1001.20631621598 -0.187541476788 -1001.36799567068 -0.161679454696 -998.369024540201 2.998971130477 -1001.18757519661 -2.818550656413 -1001.53492755324 -0.347352356622 -1001.55204945524 -0.017121902006 -1001.55781407592 -0.005764620681 -1001.55938813665 -0.001574060727 -1001.55940686033 -0.000018723681 -1001.55941152388 -0.000004663546 -1001.55949656422 -0.000085040346 -1001.55950590068 -0.000009336461 -1001.55950485823 0.000001042457 -1001.55950611364 -0.000001255412 -1001.55950612484 -0.000000011199 -1001.55950612592 -0.000000001079 -1001.55950612623 -0.000000000308 -1001.55950612627 -0.000000000046 -1001.55950612630 -0.000000000027 -1001.55950613 20 9.980267264893e+02 -6.728399202851e+03 2.529146439795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 2.48955399e-01 -1.55204147e+00 1.09058408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003255980 0.045323629 0.013691688 -0.002988252 0.000953520 -0.008820910 0.000706298 -0.009506454 0.008467209 0.000892843 0.009566120 -0.004985889 -0.006789800 0.012087772 -0.004735180 0.017584021 -0.007480673 0.006967148 -0.071982264 0.048446302 -0.002830332 -0.003345635 0.029183349 0.007348184 0.004537222 -0.037794310 -0.011267612 -0.001790802 -0.007276451 0.000959481 0.000974056 0.011101641 -0.006352125 0.017739990 -0.000005604 0.004130104 0.005569304 -0.021588029 -0.016268592 0.009980006 -0.008861014 -0.000921883 -0.019757788 0.010359477 -0.009444447 -0.010227782 0.012622840 0.011458245 0.018765872 -0.025077750 -0.002438311 0.025581521 0.017582687 0.015673945 -0.013631319 -0.020452333 -0.004482323 0.023180187 0.001559324 0.004549318 -0.009359529 -0.009588402 -0.007469476 -0.000813994 -0.004783116 0.012578071 -0.012988201 0.016220499 0.000531760 0.013203155 -0.023346384 -0.003131089 0.010182542 -0.004737695 0.008688741 -0.000201999 -0.003866203 -0.006466333 -0.000085232 0.003949210 0.001337050 -0.000207826 0.001673043 0.006841143 0.009942866 -0.012856151 -0.002343941 0.002177972 0.005283681 -0.001397485 0.002330290 -0.008000918 -0.000369818 -0.007306477 -0.001601889 -0.003395029 0.002909658 0.000325603 -0.009157307 -0.002977236 -0.001959848 0.008308165 -0.008239312 -0.000340642 0.001486666 -0.006636961 0.009410915 0.002348259 0.007260741 -0.014404116 -0.002353612 0.009638150 0.005228821 0.000879213 0.005268395 -0.014972524 -0.001684337 -0.004119945 -0.000193925 -0.006926297 -0.002568704 -0.006010855 -0.001227256 -0.001175691 0.007174281 0.003017438 0.002458207 -0.003753271 -0.006223475 -0.009438890 0.002540073 -0.001626231 0.005438602 -0.003618422 0.000408351 0.000689682 -0.006288785 -0.000750211 -0.005305587 -0.003625516 0.002967331 -0.000709279 0.005024845 0.003279255 -0.000898532 -0.001292256 -0.006929961 -0.004314497 -0.003498183 0.004537543 -0.000134688 0.005588960 -0.001908802 0.005617073 0.000993618 0.002921949 0.002097289 0.005506198 0.001479762 0.006526261 -0.000924688 0.001052243 0.071982264 0.011982799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1001.60533045412 -1001.60533952348 -0.000009069359 -1001.60533881675 0.000000706727 -1001.60527311639 0.000065700362 -1001.60527994710 -0.000006830712 -1001.60527718663 0.000002760469 -1001.60528035150 -0.000003164871 -1001.60528044144 -0.000000089941 -1001.60528044261 -0.000000001165 -1001.60528044284 -0.000000000237 -1001.60528044294 -0.000000000093 -1001.60528044292 0.000000000015 -1001.60528044 12 9.963017690013e+02 -6.634564000297e+03 2.483287501899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729953 -14.017084 -13.982162 -10.000977 -9.929922 -9.922757 -9.922497 -9.920745 -9.918171 -9.914456 -9.913441 -9.910432 -9.909839 -9.909800 -9.909255 -9.908238 -9.907285 -9.905126 -9.899883 -9.892984 -9.881251 -9.877421 -9.872439 -9.861994 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0.195884 0.201435 0.204901 0.210626 0.215877 0.216532 0.218258 0.225827 0.226919 0.231029 0.239472 0.241045 0.246444 0.252521 0.259194 0.267189 0.270941 0.278082 0.279329 0.282631 0.288708 0.299028 0.303353 0.308201 0.313050 0.313497 0.319121 0.326299 0.328880 0.330178 0.333429 0.339285 0.348455 0.352632 0.359981 0.364536 0.368073 0.369616 0.378378 0.379942 0.382228 0.386646 0.389827 0.391787 0.400481 0.406604 0.412338 0.419628 0.427774 0.435992 0.440468 0.443871 0.444660 0.452260 0.459144 0.460811 0.467702 0.471901 0.478673 0.485896 0.491328 0.493361 0.498444 0.506530 0.514528 0.533353 0.550222 0.552868 0.567054 0.578417 0.581352 0.588801 0.606780 0.614681 0.617223 0.626389 0.632555 0.643037 0.652946 0.659550 0.666505 0.694667 0.701124 0.709424 0.728073 0.755600 0.770108 0.781768 0.809726 0.824699 0.831895 0.848874 0.864355 0.890528 0.895172 0.898468 0.905484 0.918143 0.928489 0.943288 0.950627 0.958519 0.967825 0.977198 0.984673 0.988927 0.995849 1.010280 1.013309 1.015475 1.032533 1.050788 1.056027 1.061404 1.076667 1.083239 1.089804 1.093918 1.104056 1.114453 1.122132 1.139581 1.144599 1.153523 1.163403 1.183694 1.189521 1.209478 1.223435 1.235618 1.244969 1.252726 1.267963 1.285324 1.297275 1.311893 1.324253 1.352474 1.375135 1.385091 1.403982 1.419354 1.423207 1.468591 1.508863 1.520166 1.556079 1.583448 1.797395 22.309511 22.474134 22.498108 22.523370 22.559731 22.561583 22.577111 22.595607 22.616032 22.631920 22.642906 22.655041 22.673579 22.675994 22.696006 22.709357 22.718618 22.745591 22.755837 22.781772 22.807182 31.481878 31.560908 41.597269 29.116918 22.045005 22.049431 15.956949 15.958330 15.954621 15.953153 15.953342 15.959021 15.959109 15.957584 15.954256 15.954380 15.954854 15.954679 15.955068 15.953244 15.953341 15.959354 15.955808 15.957007 15.957118 15.956393 15.956150 2.473310 1.725517 2.079682 1.498219 1.456660 1.463217 1.555568 1.391478 1.392982 1.628434 1.552544 1.543574 1.507388 1.353544 1.502772 1.443068 1.382846 1.483510 1.546924 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1.498293 1.737634 1.514816 1.767986 1.728047 1.634066 1.745802 1.499518 2.069258 1.758946 1.953488 1.900884 1.797410 1.935692 1.605225 2.256358 1.782164 2.252930 2.059944 2.132661 2.103373 2.019790 1.918642 1.999145 2.083347 2.195322 1.960900 2.269226 2.239717 2.396825 2.039703 2.154770 2.025456 2.000564 2.208732 2.158147 2.474421 2.526941 1.944090 1.910477 2.176913 2.007155 1.902154 2.084391 2.220485 2.179558 2.048297 1.973580 2.138019 2.634802 2.641191 2.075128 2.260901 2.394238 2.857008 2.403149 2.213224 2.313187 2.249405 2.361474 1.999229 2.704773 2.666419 2.323136 2.523241 2.667217 2.837678 2.921236 2.765749 2.939120 2.971212 2.841877 3.008077 2.991007 2.920964 2.909438 2.952649 3.030613 2.834503 2.781031 2.854557 2.900034 2.828558 2.889381 2.667200 2.924060 2.699114 2.865734 2.656693 2.670840 2.678492 2.678730 2.703650 2.604503 2.651247 2.675078 2.805153 2.646120 2.685039 2.635944 2.736325 2.857767 2.805362 2.901118 2.794439 2.808577 2.950582 2.907393 2.862434 3.106319 2.885354 2.914094 2.772987 2.967500 3.080566 3.152164 3.196333 3.190428 3.215997 3.525502 3.269656 5.159158 57.409562 57.405949 57.402632 57.399344 57.410181 57.410992 57.399042 57.409938 57.403575 57.405787 57.381270 57.385834 57.396023 57.402947 57.393640 57.399293 57.394128 57.397255 57.402252 57.391058 57.383813 80.074144 80.071349 105.841145 9.963017690013D+02 PT21375.800S 2017-07-26T19:31:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85923 0.96796 0.84414 1.03549 1.06826 1.30949 0.37057 0.20745 0.42743 1.15940 0.83078 0.83496 0.75772 0.95931 1.15750 0.90638 0.09543 0.30167 0.02577 1.15912 0.83121 0.82517 0.72891 1.18357 0.98901 0.97703 0.53175 0.18778 0.19937 1.17436 0.81374 0.71097 0.65591 0.86061 0.86517 0.84803 -0.01118 -0.05476 -0.00199 1.17432 0.81402 0.72312 0.58329 0.92058 0.85276 0.84357 0.11065 0.02513 0.03950 1.17424 0.81398 0.71638 0.71716 0.84871 0.91974 0.90807 0.11318 0.19715 0.19757 1.17428 0.81361 0.74792 0.39717 0.92582 0.91235 0.79518 -0.16998 -0.05966 0.21923 1.17424 0.81403 0.72580 0.67550 0.80814 0.93253 0.92922 0.02705 0.21817 0.17346 1.17455 0.81386 0.78851 0.28233 0.72191 0.85863 0.90075 0.17372 0.03846 0.14318 1.17422 0.81425 0.72429 0.69999 0.92360 0.92554 0.87328 0.23922 0.22768 0.15428 1.17420 0.81423 0.72239 0.70998 0.90980 0.87515 0.94323 0.22054 0.16892 0.22120 1.17419 0.81358 0.75403 0.39509 0.94037 0.93105 0.81117 -0.04209 -0.13826 0.17854 1.17427 0.81385 0.75191 0.52250 0.95308 0.93106 0.78409 0.22581 -0.02846 0.23257 1.17426 0.81371 0.75756 0.39231 0.93527 0.93070 0.78789 -0.13199 -0.25329 0.18247 1.17426 0.81419 0.73437 0.59332 0.90547 0.92592 0.83245 0.09585 0.16645 0.07828 1.17427 0.81418 0.73433 0.59108 0.92574 0.88003 0.85503 0.17520 0.14448 0.03455 1.17435 0.81402 0.74989 0.54715 0.92542 0.94162 0.76703 0.01708 0.15121 0.24525 1.17430 0.81388 0.75530 0.52012 0.93390 0.94071 0.77022 0.03132 0.18984 0.21729 1.17433 0.81393 0.75008 0.57347 0.92901 0.93016 0.77527 0.19510 0.13049 0.23247 1.17434 0.81394 0.75120 0.56289 0.92187 0.93881 0.77114 0.08939 0.20226 0.23865 1.17420 0.81430 0.72477 0.68485 0.87863 0.93152 0.91928 0.14006 0.24900 0.23395 1.17420 0.81430 0.72568 0.68462 0.92365 0.92643 0.87950 0.23429 0.23687 0.14584 1.17435 0.81403 0.75224 0.53799 0.93321 0.93259 0.76692 0.07026 0.10207 0.24560 1.17437 0.81409 0.75441 0.52621 0.94100 0.92088 0.76727 0.15540 -0.03546 0.22972 0.52775 0.23691 0.52390 0.24343 0.51433 0.21886 0.52418 0.19326 0.52698 0.22788 0.51462 0.26475 0.51645 0.24612 0.51743 0.27156 0.51578 0.28933 0.51127 0.20655 0.51952 0.26339 0.52515 0.18665 0.52182 0.30435 0.52508 0.25268 0.52108 0.30440 0.52274 0.24584 0.52228 0.24294 0.49235 0.18392 0.49341 0.16866 0.52319 0.20483 0.51976 0.23668 0.52009 0.23603 0.51816 0.26040 0.51130 0.25127 0.51493 0.26956 0.51465 0.26795 0.51128 0.24943 0.51845 0.25626 0.52099 0.23941 0.52069 0.24434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222455 -0.028926 -0.612924 0.139128 -0.086948 -0.606178 0.244074 -0.478139 0.104102 -0.756344 -0.759643 0.182328 -0.360681 0.411114 -0.320565 -0.328889 -0.333012 -0.346887 -0.504294 -0.464489 -0.750566 -0.745372 -0.329274 -0.247885 0.235338 0.232669 0.266811 0.282557 0.245144 0.220629 0.237428 0.211013 0.194891 0.282178 0.217093 0.288192 0.173825 0.222234 0.174524 0.231413 0.234776 0.323724 0.337936 0.271978 0.243557 0.243876 0.221438 0.237431 0.215515 0.217402 0.239290 0.225292 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72995 -14.01708 -13.98216 -10.00098 -9.92992 -9.92276 -9.92250 -9.92074 -9.91817 -9.91446 -9.91344 -9.91043 -9.90984 -9.90980 -9.90926 -9.90824 -9.90729 -9.90513 -9.89988 -9.89298 -9.88125 -9.87742 -9.87244 -9.86199 -0.94315 -0.83130 -0.82478 -0.79878 -0.75722 -0.73924 -0.69898 -0.68710 -0.68317 -0.67429 -0.66074 -0.64274 -0.61447 -0.59865 -0.56742 -0.56401 -0.55673 -0.55124 -0.54191 -0.52341 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43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13250 0.85919 0.96965 0.86165 1.03825 1.05850 1.28687 0.38519 0.23908 0.42263 1.15941 0.83088 0.82755 0.77401 0.91658 1.15207 0.93609 0.08184 0.33819 0.08585 1.15913 0.83122 0.82531 0.73557 1.17726 0.98406 0.97943 0.52328 0.18234 0.20479 1.17438 0.81376 0.71320 0.64138 0.86137 0.86235 0.84525 0.00108 -0.05790 -0.00685 1.17438 0.81404 0.72372 0.59301 0.90409 0.83878 0.84659 0.10749 0.05119 0.00776 1.17428 0.81400 0.71980 0.68600 0.84224 0.91702 0.89960 0.09771 0.19890 0.19382 1.17440 0.81374 0.74390 0.48324 0.89046 0.88226 0.79952 -0.20573 -0.04721 0.18095 1.17432 0.81411 0.72534 0.67710 0.79814 0.91440 0.91755 0.04158 0.18951 0.16910 1.17461 0.81385 0.78771 0.30843 0.70957 0.84298 0.90020 0.18866 0.02886 0.15798 1.17425 0.81426 0.72271 0.71542 0.91831 0.92066 0.86597 0.24100 0.21095 0.15074 1.17424 0.81426 0.72227 0.71912 0.89295 0.87221 0.94495 0.18489 0.17228 0.27288 1.17434 0.81368 0.74564 0.50898 0.90437 0.88927 0.80817 -0.06432 -0.09825 0.15905 1.17435 0.81392 0.74964 0.57418 0.93869 0.89264 0.79251 0.20412 0.05023 0.20039 1.17435 0.81378 0.75360 0.46258 0.91621 0.88981 0.79912 -0.14527 -0.18268 0.13165 1.17436 0.81423 0.73363 0.61753 0.90690 0.86621 0.84676 0.11724 0.14697 0.09163 1.17436 0.81424 0.73406 0.61413 0.88465 0.89375 0.84288 0.14684 0.13682 0.08353 1.17438 0.81408 0.75011 0.54733 0.92028 0.89995 0.79518 0.00961 0.15371 0.23175 1.17435 0.81391 0.75394 0.54739 0.92775 0.90449 0.78889 0.02427 0.20218 0.20561 1.17437 0.81396 0.75095 0.58840 0.92782 0.89610 0.79122 0.18104 0.14574 0.21317 1.17438 0.81397 0.75173 0.56511 0.90819 0.91008 0.79492 0.09442 0.19763 0.23246 1.17426 0.81433 0.72660 0.67959 0.88071 0.92435 0.89939 0.15482 0.22682 0.19964 1.17426 0.81434 0.72725 0.67820 0.91600 0.88283 0.90524 0.22380 0.15427 0.19497 1.17440 0.81408 0.75228 0.54985 0.92184 0.89687 0.79084 0.05575 0.11531 0.23443 1.17440 0.81413 0.75328 0.54510 0.93357 0.88681 0.78766 0.14772 0.01315 0.19363 0.51895 0.25815 0.51508 0.27842 0.51382 0.20729 0.51792 0.24607 0.51529 0.27507 0.51100 0.27402 0.51214 0.24769 0.51195 0.28291 0.51134 0.28281 0.50662 0.20972 0.51311 0.27842 0.52044 0.23406 0.51211 0.30198 0.51953 0.28604 0.51318 0.30257 0.51824 0.27950 0.51660 0.25526 0.48848 0.18426 0.48898 0.16961 0.51799 0.21603 0.51578 0.24327 0.51615 0.24483 0.51243 0.27873 0.50878 0.26182 0.50956 0.28477 0.50956 0.28651 0.50903 0.26223 0.51220 0.27313 0.51619 0.25146 0.51597 0.25324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253501 -0.102469 -0.602404 0.151990 -0.061041 -0.543378 0.284468 -0.421153 0.087146 -0.734271 -0.770043 0.159074 -0.390673 0.386850 -0.315467 -0.325270 -0.296393 -0.342781 -0.482783 -0.442877 -0.680500 -0.671158 -0.305644 -0.249457 0.222900 0.206499 0.278891 0.236003 0.209649 0.214977 0.240168 0.205138 0.205848 0.283664 0.208477 0.245501 0.185914 0.194429 0.184254 0.202262 0.228143 0.327263 0.341410 0.265978 0.240945 0.239018 0.208844 0.229405 0.205670 0.203928 0.228740 0.214675 0.232353 0.230789 0.00000 1.20870710e-01 -1.58915085e+00 3.83159405e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3072 -4.0392 0.0974 4.0521 -136.0953 -150.5988 -143.4891 2.3577 1.6816 -2.9283 7.2991 -7.2044 -0.0947 2.3577 1.6816 -2.9283 96.7334 -39.5442 47.9251 32.8000 -23.3603 25.2905 4.5427 -11.1829 -29.1414 8.6969 -7572.5335 -2389.4955 -1657.6379 46.4834 164.9228 7.5786 -177.7107 153.5242 -180.1967 -1661.5750 -1654.8405 -701.0962 1.6300 25.4562 36.6378 0 -1001.6052804 3.964E-9 2.621E-5 5.4267208,-5.3563272,-0.0703936,1.7529127,1.2502417,-2.177102 C01 [X(C21H30N2O1)] 0.1208707 -1.5891508 0.0383159 @ -0.000015569 -0.000018104 -0.000005055 -0.000076002 0.000124260 0.000002624 -0.000030832 0.000029949 -0.000013813 -0.000020529 -0.000058932 -0.000079474 -0.000014269 -0.000010887 -0.000024966 0.000070178 -0.000016050 0.000039766 0.000055123 0.000047934 0.000044723 0.000076654 -0.000042181 0.000030600 0.000063746 0.000016197 0.000053438 0.000039266 0.000016754 0.000018296 0.000007491 0.000056478 -0.000011841 -0.000026316 0.000013709 0.000004960 0.000019427 -0.000024056 -0.000011849 0.000031530 -0.000013664 0.000016080 -0.000022992 -0.000099106 -0.000059049 0.000001887 -0.000048903 0.000033038 -0.000008708 0.000000206 0.000001816 -0.000014219 0.000001736 -0.000035028 -0.000016466 0.000010994 -0.000010587 -0.000034984 0.000002250 -0.000009778 0.000007830 0.000007375 0.000007356 0.000011103 0.000014776 0.000009957 0.000023756 -0.000018864 -0.000002364 -0.000003379 0.000032429 0.000001903 0.000013642 -0.000008878 0.000012103 -0.000049466 -0.000016512 -0.000008811 0.000011532 0.000004238 -0.000003443 -0.000040118 0.000002498 0.000019086 0.000003860 0.000021752 -0.000011251 -0.000004344 -0.000012359 0.000007697 0.000000652 -0.000015816 -0.000002366 -0.000011810 -0.000007010 0.000004406 -0.000020692 -0.000027392 -0.000012170 0.000001555 -0.000008697 -0.000006820 -0.000012632 0.000006008 0.000006223 -0.000009964 0.000028586 -0.000009502 -0.000001360 0.000026808 0.000001304 -0.000001575 -0.000013923 0.000027901 0.000006379 0.000011865 -0.000011430 0.000000640 0.000000957 -0.000003853 -0.000004335 0.000004771 0.000002088 -0.000002352 -0.000007253 -0.000004754 0.000000479 0.000000733 -0.000003001 -0.000024749 0.000005714 -0.000016317 0.000002905 -0.000006834 0.000015676 -0.000000938 -0.000001873 0.000000860 -0.000001338 -0.000004175 0.000012395 0.000005150 -0.000000771 0.000009829 -0.000004823 -0.000001512 0.000009201 0.000004745 0.000002769 -0.000009464 0.000006981 -0.000006009 -0.000016197 0.000010763 -0.000009010 0.000004206 -0.000001709 0.000009505 -0.000015103 -0.000000804 -0.000002481 0.000000755 296.2374999999998 AuxInfo=1/0/N:21,22,10,11,15,16,24,23,17,20,19,18,13,6,8,5,14,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:54O1NNCCCC3CC3CCC3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;s12;s2;s2;s13;s12;s14s17;s14;s15;s16;s18;s20s23;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s15;s16;s16;s17;s3;s3;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102653 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:21,22,10,11,15,16,24,23,17,20,19,18,13,6,8,5,14,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:54O1NNCCCC3CC3CCC3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;s12;s2;s2;s13;s12;s14s17;s14;s15;s16;s18;s20s23;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s15;s16;s16;s17;s3;s3;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8128.inp" -scrdir="/scratch/" chk=000102653-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 000102653 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000439 0.000084 0.070372 0.018469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.3694303478 300 696 300 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H30N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,22,10,11,15,16,24,23,17,20,19,18,13,6,8,5,14,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:54O1NNCCCC3CC3CCC3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;s12;s2;s2;s13;s12;s14s17;s14;s15;s16;s18;s20s23;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s15;s16;s16;s17;s3;s3;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3723940 0.1498426 0.1350791 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= 20910 NPrTT= 104790 LenC2= 18497 LenP2D= 57192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 286 287 287 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1001.09474627680 -1001.26605865027 -0.171312373474 -1001.37545671670 -0.109398066430 -998.727188267239 2.648268449465 -1001.23778776994 -2.510599502697 -1001.56912510085 -0.331337330910 -1001.59339097728 -0.024265876428 -1001.60384376814 -0.010452790860 -1001.60524456425 -0.001400796115 -1001.60529390553 -0.000049341276 -1001.60530197993 -0.000008074404 -1001.60524171323 0.000060266703 -1001.60525045206 -0.000008738831 -1001.60524779838 0.000002653677 -1001.60525079373 -0.000002995350 -1001.60525091840 -0.000000124664 -1001.60525092052 -0.000000002125 -1001.60525092111 -0.000000000593 -1001.60525092119 -0.000000000077 -1001.60525092111 0.000000000078 -1001.60525092 20 9.963017100674e+02 -6.634563690440e+03 2.483287299104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 780000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.29D+02 1.02D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.51D+02 1.55D+00. 162 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.57D-01 5.49D-02. 162 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.32D-04 7.04D-04. 79 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.76D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 2.24D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.82D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 733 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.357 -4.805 254.717 -20.452 2.785 183.662 515.944 -31.312 532.646 -57.245 4.928 302.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11418.300S 2017-07-26T20:19:08.000+02:00 -18.72995 -14.01709 -13.98218 -10.00097 -9.92992 -9.92276 -9.92251 -9.92075 -9.91818 -9.91445 -9.91344 -9.91044 -9.90984 -9.90980 -9.90926 -9.90824 -9.90729 -9.90513 -9.89989 -9.89297 -9.88126 -9.87741 -9.87243 -9.86199 -0.94315 -0.83130 -0.82478 -0.79879 -0.75723 -0.73925 -0.69898 -0.68709 -0.68316 -0.67429 -0.66074 -0.64274 -0.61447 -0.59865 -0.56742 -0.56401 -0.55673 -0.55124 -0.54192 -0.52341 -0.50352 -0.49734 -0.47554 -0.46352 -0.45329 -0.44737 -0.42710 -0.42521 -0.41930 -0.40632 -0.39904 -0.39315 -0.38492 -0.38312 -0.38017 -0.37328 -0.37068 -0.36267 -0.35706 -0.35250 -0.34194 -0.33848 -0.33697 -0.33235 -0.32730 -0.32394 -0.32017 -0.31548 -0.30894 -0.30672 -0.30047 -0.29738 -0.29629 -0.29426 -0.28612 -0.28121 -0.28020 -0.27307 -0.26233 -0.25328 -0.22899 -0.22306 -0.20231 -0.19155 -0.15651 -0.07546 -0.04631 -0.02511 -0.01392 0.04217 0.05873 0.06468 0.08197 0.08623 0.09286 0.09857 0.10271 0.10523 0.11188 0.11298 0.11751 0.11968 0.12362 0.12561 0.12848 0.13158 0.13612 0.13864 0.14449 0.15086 0.15728 0.15860 0.15963 0.16138 0.16646 0.17064 0.17314 0.17794 0.18096 0.18639 0.18713 0.18992 0.19095 0.19588 0.20145 0.20491 0.21064 0.21588 0.21654 0.21826 0.22583 0.22693 0.23102 0.23947 0.24105 0.24645 0.25252 0.25920 0.26720 0.27095 0.27808 0.27935 0.28263 0.28870 0.29902 0.30335 0.30820 0.31304 0.31350 0.31911 0.32629 0.32888 0.33020 0.33343 0.33928 0.34843 0.35263 0.35997 0.36454 0.36806 0.36961 0.37838 0.37993 0.38222 0.38662 0.38983 0.39177 0.40048 0.40661 0.41232 0.41962 0.42779 0.43599 0.44045 0.44387 0.44466 0.45224 0.45916 0.46081 0.46771 0.47189 0.47867 0.48590 0.49134 0.49335 0.49844 0.50654 0.51454 0.53335 0.55021 0.55286 0.56705 0.57841 0.58135 0.58877 0.60676 0.61465 0.61723 0.62640 0.63256 0.64303 0.65293 0.65955 0.66650 0.69467 0.70112 0.70942 0.72810 0.75558 0.77008 0.78175 0.80972 0.82469 0.83188 0.84888 0.86436 0.89053 0.89518 0.89846 0.90548 0.91814 0.92849 0.94330 0.95063 0.95852 0.96781 0.97720 0.98466 0.98893 0.99585 1.01025 1.01334 1.01549 1.03254 1.05079 1.05602 1.06140 1.07664 1.08324 1.08980 1.09392 1.10406 1.11445 1.12213 1.13958 1.14461 1.15353 1.16341 1.18370 1.18953 1.20947 1.22345 1.23561 1.24497 1.25273 1.26797 1.28533 1.29727 1.31191 1.32426 1.35248 1.37513 1.38509 1.40400 1.41934 1.42322 1.46862 1.50886 1.52017 1.55609 1.58347 1.79743 22.30951 22.47413 22.49811 22.52337 22.55973 22.56159 22.57711 22.59560 22.61604 22.63192 22.64291 22.65504 22.67358 22.67599 22.69600 22.70935 22.71863 22.74559 22.75583 22.78177 22.80717 31.48188 31.56090 41.59728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253599 -0.102677 -0.602555 0.151981 -0.060914 -0.543062 0.284459 -0.421334 0.087412 -0.734210 -0.770098 0.159057 -0.390802 0.386789 -0.315250 -0.325138 -0.296462 -0.342638 -0.482693 -0.442835 -0.680584 -0.671081 -0.305660 -0.249479 0.222918 0.206411 0.278780 0.236063 0.209673 0.214966 0.240169 0.205109 0.205855 0.283663 0.208473 0.245480 0.185889 0.194387 0.184223 0.202242 0.228180 0.327275 0.341429 0.265869 0.240942 0.239007 0.208865 0.229415 0.205673 0.203899 0.228710 0.214644 0.232356 0.230808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.253599 -0.102677 0.066149 0.151981 0.162004 -0.057871 0.284459 0.024403 0.087412 -0.073966 -0.072108 0.159057 -0.145322 0.386789 0.065026 0.061327 -0.068282 -0.076769 -0.241750 -0.203828 -0.036631 -0.023828 -0.073304 -0.018671 0.00000 1.39893448e-01 1.43533000e+00 -6.79820888e-01 3.04356698e+02 -4.80515279e+00 2.54717419e+02 -2.04519544e+01 2.78512080e+00 1.83662466e+02 -11.9351 -8.8801 -0.0006 -0.0004 -0.0002 3.7329 25.1611 30.2476 39.6022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1146 30.1935 39.4530 51.9007 60.6273 66.9383 73.9579 78.8167 107.2004 116.9311 142.7520 160.5715 165.3165 176.7267 189.2366 196.6286 211.2475 219.7962 241.8007 267.4735 286.8940 297.0225 303.1615 304.5596 332.3161 337.8557 354.4212 383.0351 407.9045 432.2061 434.2918 440.1300 457.9919 474.3923 491.1488 518.0528 524.9568 534.3543 552.6805 576.8587 588.6156 613.1209 653.2152 658.4755 729.9928 732.4083 747.1725 768.2396 785.0518 787.9897 794.4390 797.9852 802.8891 815.2281 868.1522 873.7800 884.8065 914.3550 915.9076 922.7168 944.8500 956.4711 963.8562 969.3220 984.4279 993.2941 995.3955 1027.0431 1039.2518 1053.5858 1063.3359 1068.2172 1072.8794 1081.9792 1084.9588 1090.6256 1112.3834 1133.9011 1140.9822 1153.2419 1165.3548 1175.4634 1181.7877 1190.0629 1203.8046 1225.2129 1234.2814 1254.9759 1268.0236 1275.8712 1282.6930 1289.3346 1294.9719 1310.7719 1325.5431 1330.8259 1358.4403 1361.0373 1366.6691 1374.6663 1378.2796 1384.7124 1389.4350 1394.7146 1401.1503 1408.7199 1439.3707 1454.4457 1461.8318 1461.9497 1463.5651 1469.6217 1473.1768 1475.6244 1478.7566 1485.0149 1486.1493 1490.8616 1492.6634 1499.5928 1515.9083 1572.1936 1584.3343 1599.7717 1621.4174 1629.2652 2840.5624 2850.2832 2870.5267 2974.5513 2981.8729 2983.2137 2983.5170 3002.6213 3012.0811 3013.2381 3034.5328 3057.0698 3059.5307 3067.9180 3074.6540 3076.2035 3086.2678 3088.7333 3091.8524 3092.3671 3115.1231 3119.9845 3122.8564 3135.2024 3145.8009 3155.9669 3172.1849 3173.7104 3503.3015 3659.0957 3.4084 4.0080 3.9620 3.5962 2.9586 3.8487 2.1341 3.0919 2.5081 3.3937 3.7188 2.9797 3.1771 1.6099 2.2792 3.0797 1.5128 1.3144 1.7413 1.2908 2.1609 2.5048 3.3913 2.8245 2.9470 3.1432 3.3497 3.4926 3.0330 2.7220 3.4760 2.7152 2.7465 3.2507 3.1156 5.3017 3.1087 1.4073 2.2233 2.2942 2.0575 2.9887 3.5983 4.0162 2.0866 3.5935 1.2738 2.4873 3.4905 2.2927 1.1404 1.2955 2.4861 1.7176 1.9921 2.2652 2.1305 1.4416 1.5416 1.4846 2.6180 1.8658 1.5377 2.0438 1.3732 2.3965 1.3597 3.0671 2.3807 2.1547 2.5187 2.1027 1.9305 2.7451 2.1750 2.1997 1.9202 2.1416 2.2675 1.5038 1.6163 1.9574 1.2097 1.4728 2.3072 1.9848 1.8757 1.5544 1.3442 1.6279 1.2088 1.2623 1.4420 1.5220 1.7569 1.3678 1.3697 2.1710 1.3422 1.3414 1.2040 1.2255 1.2251 1.2066 2.8355 4.0458 2.5128 1.9448 1.0918 1.0726 1.0567 1.0619 1.0556 1.0572 1.0566 1.0616 1.0701 1.0776 1.0748 1.0506 3.5825 1.8087 6.3756 5.1050 2.5837 6.1509 1.0719 1.0719 1.0707 1.0375 1.0380 1.0358 1.0359 1.0658 1.0826 1.0853 1.0868 1.0948 1.0896 1.0973 1.0985 1.0978 1.0955 1.0985 1.1003 1.1002 1.0981 1.0869 1.0862 1.0898 1.0947 1.0963 1.0937 1.0960 1.0444 1.1044 0.0013 0.0022 0.0036 0.0057 0.0064 0.0102 0.0069 0.0113 0.0170 0.0273 0.0446 0.0453 0.0512 0.0296 0.0481 0.0702 0.0398 0.0374 0.0600 0.0544 0.1048 0.1302 0.1836 0.1544 0.1918 0.2114 0.2479 0.3019 0.2973 0.2996 0.3863 0.3099 0.3394 0.4310 0.4428 0.8383 0.5048 0.2368 0.4001 0.4498 0.4200 0.6620 0.9046 1.0260 0.6551 1.1357 0.4190 0.8649 1.2675 0.8388 0.4241 0.4860 0.9442 0.6726 0.8846 1.0190 0.9827 0.7101 0.7619 0.7447 1.3770 1.0057 0.8417 1.1314 0.7841 1.3931 0.7938 1.9061 1.5149 1.4092 1.6779 1.4137 1.3092 1.8934 1.5084 1.5416 1.3999 1.6223 1.7392 1.1784 1.2933 1.5935 0.9954 1.2289 1.9699 1.7554 1.6836 1.4424 1.2734 1.5613 1.1718 1.2363 1.4248 1.5407 1.8188 1.4273 1.4892 2.3695 1.4770 1.4935 1.3476 1.3845 1.3934 1.3828 3.2798 4.7304 3.0673 2.4240 1.3746 1.3507 1.3336 1.3512 1.3498 1.3563 1.3613 1.3794 1.3925 1.4111 1.4110 1.3920 4.8505 2.6341 9.4290 7.6977 4.0020 9.6199 5.0958 5.1307 5.1980 5.4085 5.4379 5.4314 5.4326 5.6613 5.7871 5.8061 5.8964 6.0283 6.0095 6.0848 6.1182 6.1208 6.1478 6.1744 6.1974 6.1988 6.2781 6.2334 6.2414 6.3112 6.3830 6.4335 6.4846 6.5045 7.5522 8.7125 0.0144 0.3828 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