Gaussian 09 GINC-KIMIK2035 CBGUSER 000188396 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.26099999999974 0 1 AuxInfo=1/0/N:28,27,11,25,9,10,20,17,15,18,22,7,8,19,14,12,24,21,13,16,26,23,5,4,6,3,2,1/E:(5,6)(12,13)/CRV:4.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:58OO1NNNN2CCCCCCC3C3C3C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s12;s13;s13;s1s14;s15;s16s17;s1;s19;s4;s5;s4s5s6;s21;s20s22;s2s6s24;s21;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s20;s22;s22;s25;s4;s5;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26619.inp" -scrdir="/scratch/" chk=000188396.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188396 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 22 22 22 24 24 25 27 27 27 28 28 28 16 19 26 7 8 12 21 23 51 22 23 52 23 26 9 29 30 10 31 32 11 33 34 11 35 36 37 38 13 39 40 14 15 16 41 17 42 18 18 43 44 20 45 46 25 47 24 27 25 48 49 26 28 50 53 54 55 56 57 58 1.3771 1.4624 1.2108 1.5022 1.5013 1.5022 1.42 1.4291 1.016 1.4914 1.4192 1.0249 1.3182 1.4335 1.538 1.1116 1.1111 1.5373 1.1107 1.1131 1.5336 1.1047 1.1086 1.5336 1.1086 1.1047 1.1062 1.1053 1.5118 1.1128 1.1172 1.3933 1.41 1.4091 1.0905 1.3933 1.0858 1.3996 1.4007 1.0903 1.0824 1.4962 1.104 1.1076 1.3344 1.0952 1.3619 1.4913 1.5026 1.1167 1.1251 1.4889 1.489 1.0917 1.1031 1.0971 1.1037 1.106 1.098 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 7 7 8 21 21 23 22 22 23 23 3 3 3 9 9 29 3 3 3 10 10 31 7 7 7 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 3 3 3 13 13 39 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 1 1 1 20 20 45 19 19 25 4 4 24 5 5 5 25 25 48 4 4 5 21 21 26 20 20 22 2 2 6 21 21 21 53 53 54 24 24 24 56 56 57 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 8 12 12 23 51 51 23 52 52 26 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 13 39 40 39 40 40 14 15 15 16 41 41 17 42 42 14 18 18 18 43 43 17 44 44 20 45 46 45 46 46 25 47 47 24 27 27 25 48 49 48 49 49 5 6 6 26 28 28 22 50 50 6 24 24 53 54 55 54 55 55 56 57 58 57 58 58 118.0265 111.0359 109.6977 110.5817 118.6349 119.2585 121.6931 117.5998 112.1854 115.3496 121.7548 109.7454 107.7628 112.8529 109.3746 109.842 107.1643 109.864 112.7712 107.563 110.0214 109.4846 107.0291 111.1082 109.651 109.2486 110.6002 109.5715 106.5469 111.1456 109.2228 109.6326 109.6298 110.6002 106.4911 109.8273 110.1946 110.1973 110.1776 110.2173 106.171 111.0209 112.9016 107.886 110.7187 107.7528 106.2749 120.5455 119.3759 120.0488 118.7649 121.0274 120.2028 120.017 120.1069 119.876 112.515 125.4013 122.0836 121.1454 119.738 119.1166 117.94 122.1156 119.944 103.0005 108.3318 108.8636 114.0524 111.5551 110.6182 123.1676 113.6239 123.2041 120.0788 115.6094 124.3098 114.5101 105.7295 110.1445 110.6841 109.1939 106.2281 114.6803 122.4814 122.707 120.9943 122.5136 116.4921 124.2765 121.9126 113.788 119.2446 124.7614 115.9924 110.703 114.4746 110.6189 107.2027 106.5774 106.8734 110.7818 111.795 111.9403 106.8387 106.918 108.3077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 19 19 16 16 16 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 23 23 51 51 21 21 51 51 23 23 23 52 52 52 22 22 52 52 26 26 23 23 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 3 3 39 39 40 40 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 1 1 14 14 15 15 43 43 1 1 45 45 46 46 19 19 47 47 4 4 27 27 4 4 4 24 24 24 5 5 48 48 49 49 21 21 28 28 21 21 21 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 16 16 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 21 21 21 21 23 23 23 23 22 22 22 22 22 22 23 23 23 23 23 23 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 24 24 24 24 27 27 27 27 27 27 25 25 25 25 25 25 26 26 26 26 28 28 28 28 28 28 14 18 20 45 46 9 29 30 9 29 30 10 31 32 10 31 32 13 39 40 13 39 40 24 27 24 27 5 6 5 6 25 48 49 25 48 49 4 6 4 6 4 5 2 24 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 14 15 14 15 14 15 16 41 16 41 17 42 17 42 1 18 1 18 18 43 18 43 17 44 17 44 16 44 16 44 25 47 25 47 25 47 22 50 22 50 26 28 26 28 53 54 55 53 54 55 20 50 20 50 20 50 2 6 2 6 56 57 58 56 57 58 179.9265 -0.1308 -176.7225 62.1359 -58.2104 -59.8089 -178.8279 63.0539 177.6614 58.6424 -59.4758 59.7287 -63.3957 178.8292 -178.2551 58.6206 -59.1545 -170.2836 64.7026 -52.4273 66.9175 -58.0963 -175.2262 -1.5058 178.9881 -174.2528 6.2411 -173.4425 2.4935 -0.8803 175.0558 95.0365 -142.8424 -28.4762 -42.265 79.8562 -165.7776 -170.9679 13.1064 -34.9824 149.0918 -2.8936 172.7172 -178.2509 2.1937 57.5541 -179.8764 -63.4525 175.5766 -61.8539 54.5701 -67.0706 55.4989 171.9229 -57.3489 63.7374 -179.9309 67.3775 -171.5362 -55.2045 -175.2639 -54.1777 62.154 -55.259 66.2953 -176.8646 -177.2781 -55.7238 61.1162 65.5575 -172.8882 -56.0481 55.1316 -66.4328 176.7253 -65.7154 172.7202 55.8783 177.1531 55.5886 -61.2532 45.844 -136.1419 172.077 -9.9089 -72.0931 105.9209 177.9083 -2.899 -0.0924 179.1003 -177.8305 2.0734 0.1936 -179.9024 179.9111 -0.0337 0.7116 -179.2332 -0.1704 179.8423 179.9255 -0.0619 -179.8797 0.3451 0.0578 -179.7174 0.0453 179.8255 -179.9673 -0.187 -151.2656 29.4743 -34.102 146.6379 92.1206 -87.1395 -178.735 -0.5838 0.4548 178.606 0.996 -179.0767 -179.5432 0.384 -119.1716 2.1213 122.9189 61.3459 -177.3612 -56.5636 -35.7668 145.9483 -155.1477 26.5674 88.2541 -90.0308 179.2198 -1.2524 -0.7117 178.8161 -178.7477 62.2109 -59.5106 1.1826 -117.8587 120.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 19623 LenP2D= 57362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.17D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00340 0.00487 0.00507 0.00538 0.00723 0.00730 0.00774 0.00873 0.00882 0.00919 0.00981 0.01087 0.01256 0.01407 0.01439 0.01481 0.01516 0.01575 0.01690 0.01779 0.01815 0.02015 0.02040 0.02068 0.02084 0.02098 0.02105 0.02113 0.02131 0.02134 0.02160 0.02676 0.02847 0.03038 0.03452 0.03976 0.04277 0.04445 0.04804 0.04893 0.04983 0.05147 0.05502 0.05828 0.05955 0.06135 0.06331 0.06426 0.06620 0.06743 0.07123 0.07143 0.07357 0.07395 0.07628 0.07891 0.07963 0.07969 0.08437 0.08904 0.09035 0.09147 0.10050 0.10191 0.11217 0.11958 0.12352 0.13433 0.13686 0.13791 0.15236 0.15467 0.15858 0.15888 0.15981 0.15988 0.15999 0.16000 0.16000 0.16002 0.16003 0.16012 0.16029 0.16047 0.16086 0.16106 0.18620 0.21092 0.21535 0.21876 0.22003 0.22072 0.22324 0.22916 0.23034 0.23223 0.23523 0.23608 0.24313 0.24741 0.24948 0.25013 0.25027 0.25205 0.25902 0.26045 0.27480 0.27973 0.28409 0.28686 0.29458 0.30901 0.31233 0.31360 0.31793 0.31846 0.31912 0.31943 0.32177 0.32307 0.32394 0.32462 0.32519 0.32580 0.32745 0.32761 0.32865 0.32915 0.33009 0.33039 0.33102 0.33168 0.33173 0.33226 0.33274 0.33304 0.33360 0.33489 0.33716 0.33811 0.33927 0.34015 0.34203 0.34408 0.34675 0.34806 0.34819 0.35328 0.35852 0.37319 0.38803 0.39904 0.41183 0.41701 0.41889 0.43118 0.44116 0.44808 0.45018 0.45563 0.46086 0.47359 0.50584 0.51040 0.59003 0.59798 0.89062 RFO step: Lambda=-3.22235043D-07. 1 2 3 0.00241979 0.00000535 0.00000000 0.00000107 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.66198 2.80182 2.39956 2.80499 2.80779 2.79778 2.66306 2.64496 1.93051 2.77070 2.61915 1.92847 2.50413 2.68571 2.91425 2.09153 2.12341 2.91305 2.12291 2.08725 2.92209 2.09232 2.09266 2.92070 2.09261 2.09194 2.09767 2.09102 2.88655 2.11869 2.09624 2.66547 2.68277 2.67430 2.06822 2.66528 2.07201 2.67981 2.67230 2.07117 2.06696 2.83794 2.09592 2.10004 2.56364 2.07436 2.60791 2.85659 2.86328 2.09787 2.09463 2.82298 2.85685 2.07985 2.08830 2.08827 2.08776 2.08316 2.09289 2.09224 2.04661 1.94917 1.95970 1.96019 2.09783 2.07407 2.11128 2.12635 2.05806 2.09873 2.10316 1.93785 1.89017 1.94090 1.92229 1.89951 1.87208 1.93825 1.93086 1.88991 1.90616 1.92514 1.87242 1.93292 1.90932 1.89710 1.93255 1.91097 1.87988 1.93330 1.89735 1.90878 1.91270 1.93194 1.87862 1.92054 1.90692 1.92891 1.90760 1.93163 1.86727 1.98137 1.95643 1.87003 1.89841 1.89758 1.85477 2.10072 2.09901 2.08277 2.10147 2.08859 2.09301 2.09495 2.09156 2.09666 2.01035 2.16966 2.10316 2.11148 2.09253 2.07914 2.07251 2.12256 2.08807 1.87241 1.92084 1.89485 1.94361 1.93467 1.89694 2.16090 2.02129 2.10062 2.08191 2.03237 2.16891 1.98625 1.92446 1.84368 1.90364 1.94049 1.86086 2.03025 2.14608 2.10685 2.08769 2.13380 2.06169 2.19629 2.08361 2.00326 2.10753 2.12597 2.04968 1.93476 1.95921 1.93345 1.88303 1.86719 1.88270 1.88904 1.95650 1.95810 1.88985 1.89398 1.87448 3.11382 -0.03273 -3.06960 1.09635 -0.97787 -1.02400 -3.13657 1.09382 3.03940 0.92683 -1.12597 1.02358 -1.09611 3.13976 -3.04009 1.12342 -0.92391 -2.85246 1.27098 -0.75729 1.21684 -0.94290 -2.97117 -0.00071 3.14088 3.13634 -0.00525 3.13977 0.00063 0.00281 -3.13632 2.18374 -1.95401 0.05014 -0.94720 1.19823 -3.08080 -3.13590 0.00329 -0.00521 3.13399 0.00332 -3.13571 3.13554 -0.00674 0.98354 3.11838 -1.11647 3.07711 -1.07124 0.97709 -1.15838 0.97646 3.02479 -0.98233 1.12022 -3.11629 1.15176 -3.02887 -0.98220 -3.07770 -0.97514 1.07153 -0.94308 1.15138 -3.08167 -3.06430 -0.96984 1.08030 1.14865 -3.04008 -0.98994 0.94267 -1.15138 3.07966 -1.15072 3.03841 0.98626 3.06306 0.96902 -1.08314 0.61626 -2.56532 2.80731 -0.37428 -1.46321 1.63840 3.10227 -0.05556 0.00030 3.12565 -3.09602 0.05026 0.00600 -3.13092 3.13128 -0.00556 0.00597 -3.13087 -0.00716 -3.13963 3.12974 -0.00274 -3.13195 -0.00074 0.00443 3.13564 0.00192 -3.12950 3.13446 0.00304 -2.18070 0.99018 -0.07784 3.09304 2.03638 -1.07592 -3.10780 0.02574 0.00323 3.13677 -0.00293 -3.14134 3.13866 0.00026 -2.08262 0.02459 2.13045 1.05898 -3.11700 -1.01114 -0.27581 2.87351 -2.43260 0.71672 1.80347 -1.33040 -3.13571 0.00658 0.00283 -3.13807 -3.11917 1.08090 -1.02996 0.02556 -2.05755 2.11477 -0.00005 -0.00007 0.00010 -0.00006 -0.00005 -0.00006 0.00008 0.00000 0.00000 0.00005 -0.00002 0.00005 0.00007 -0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00006 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-0.00002 0.00011 -0.00007 -0.00008 0.00004 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00019 0.00043 0.00006 0.00003 -0.00012 0.00010 0.00019 -0.00017 -0.00001 0.00002 -0.00014 0.00000 0.00019 0.00001 0.00005 -0.00010 0.00000 0.00027 0.00005 -0.00008 -0.00013 -0.00011 0.00006 0.00004 -0.00008 -0.00004 0.00006 -0.00004 -0.00001 0.00008 -0.00001 0.00005 -0.00006 -0.00005 0.00011 0.00006 0.00000 -0.00002 -0.00005 -0.00010 -0.00014 0.00013 0.00010 0.00012 -0.00011 -0.00012 -0.00017 0.00012 0.00006 -0.00013 -0.00018 0.00030 -0.00004 0.00011 -0.00007 0.00009 -0.00023 0.00015 0.00004 -0.00010 0.00006 -0.00008 -0.00006 0.00014 0.00004 -0.00016 0.00013 0.00025 -0.00020 -0.00006 0.00018 -0.00018 0.00000 0.00000 -0.00019 0.00019 -0.00002 -0.00016 0.00017 0.00020 -0.00013 -0.00007 0.00010 -0.00009 0.00000 -0.00005 0.00004 0.00001 -0.00020 0.00029 -0.00009 0.00001 -0.00011 0.00010 0.00004 0.00012 0.00013 -0.00010 -0.00009 -0.00012 0.00001 0.00007 0.00002 0.00000 -0.00019 0.00007 0.00012 0.00019 0.00123 0.00099 0.00108 -0.00009 -0.00001 0.00000 -0.00068 -0.00061 -0.00059 0.00009 0.00001 -0.00004 0.00088 0.00080 0.00075 -0.00032 -0.00047 -0.00046 -0.00098 -0.00114 -0.00113 0.00026 0.00021 0.00076 0.00071 0.00124 -0.00089 0.00072 -0.00141 0.00096 0.00109 0.00102 -0.00052 -0.00039 -0.00046 -0.00170 0.00038 -0.00019 0.00189 0.00074 -0.00148 0.00079 -0.00001 -0.00010 -0.00009 -0.00016 -0.00019 -0.00018 -0.00025 -0.00028 -0.00027 -0.00034 0.00024 0.00035 0.00033 0.00052 0.00063 0.00062 0.00026 0.00037 0.00035 0.00017 0.00024 0.00015 0.00010 0.00017 0.00009 0.00015 0.00022 0.00013 -0.00029 -0.00041 -0.00024 -0.00041 -0.00053 -0.00037 -0.00035 -0.00047 -0.00030 0.00098 0.00133 0.00114 0.00149 0.00101 0.00135 0.00038 0.00006 0.00003 -0.00029 -0.00035 -0.00025 -0.00001 0.00009 0.00002 -0.00005 0.00034 0.00028 0.00001 0.00014 -0.00009 0.00004 -0.00003 -0.00016 0.00004 -0.00009 -0.00002 0.00011 -0.00015 -0.00003 -0.00130 -0.00116 -0.00132 -0.00118 -0.00136 -0.00122 0.00048 -0.00004 0.00034 -0.00018 0.00044 0.00007 0.00050 0.00012 0.00035 0.00032 0.00035 0.00030 0.00027 0.00029 -0.00195 -0.00145 -0.00188 -0.00138 -0.00184 -0.00134 -0.00139 -0.00058 -0.00102 -0.00022 -0.00056 -0.00061 -0.00077 -0.00093 -0.00098 -0.00114 2.66190 2.80162 2.39975 2.80473 2.80757 2.79761 2.66324 2.64499 1.93051 2.77085 2.61904 1.92858 2.50430 2.68550 2.91433 2.09157 2.12334 2.91309 2.12283 2.08731 2.92207 2.09234 2.09266 2.92068 2.09260 2.09195 2.09767 2.09105 2.88663 2.11860 2.09629 2.66557 2.68272 2.67426 2.06818 2.66534 2.07199 2.67976 2.67230 2.07118 2.06696 2.83800 2.09592 2.10008 2.56364 2.07433 2.60780 2.85652 2.86345 2.09785 2.09461 2.82310 2.85678 2.07977 2.08834 2.08826 2.08780 2.08317 2.09288 2.09224 2.04659 1.94936 1.96012 1.96025 2.09785 2.07394 2.11138 2.12654 2.05788 2.09872 2.10318 1.93771 1.89017 1.94108 1.92230 1.89956 1.87198 1.93825 1.93113 1.88996 1.90608 1.92501 1.87231 1.93298 1.90936 1.89703 1.93251 1.91102 1.87984 1.93329 1.89743 1.90878 1.91275 1.93187 1.87858 1.92065 1.90698 1.92892 1.90758 1.93159 1.86717 1.98123 1.95657 1.87014 1.89852 1.89748 1.85465 2.10055 2.09913 2.08283 2.10135 2.08841 2.09330 2.09491 2.09168 2.09659 2.01044 2.16943 2.10331 2.11152 2.09243 2.07920 2.07243 2.12250 2.08821 1.87245 1.92068 1.89497 1.94385 1.93447 1.89688 2.16108 2.02111 2.10063 2.08191 2.03218 2.16910 1.98623 1.92430 1.84385 1.90384 1.94035 1.86079 2.03035 2.14599 2.10684 2.08764 2.13384 2.06171 2.19609 2.08390 2.00317 2.10754 2.12586 2.04978 1.93479 1.95932 1.93358 1.88293 1.86711 1.88259 1.88904 1.95657 1.95813 1.88985 1.89379 1.87455 3.11394 -0.03255 -3.06837 1.09734 -0.97680 -1.02409 -3.13658 1.09382 3.03871 0.92622 -1.12656 1.02367 -1.09609 3.13972 -3.03921 1.12422 -0.92316 -2.85278 1.27051 -0.75775 1.21586 -0.94404 -2.97230 -0.00046 3.14109 3.13711 -0.00454 3.14100 -0.00026 0.00353 -3.13773 2.18470 -1.95293 0.05116 -0.94772 1.19784 -3.08126 -3.13760 0.00367 -0.00539 3.13588 0.00406 -3.13719 3.13633 -0.00675 0.98344 3.11829 -1.11663 3.07691 -1.07142 0.97684 -1.15866 0.97619 3.02446 -0.98208 1.12057 -3.11595 1.15229 -3.02824 -0.98159 -3.07743 -0.97478 1.07188 -0.94291 1.15162 -3.08152 -3.06419 -0.96966 1.08039 1.14880 -3.03986 -0.98981 0.94239 -1.15178 3.07941 -1.15113 3.03788 0.98589 3.06272 0.96855 -1.08344 0.61724 -2.56399 2.80845 -0.37279 -1.46220 1.63975 3.10265 -0.05550 0.00033 3.12536 -3.09637 0.05000 0.00599 -3.13083 3.13130 -0.00561 0.00631 -3.13059 -0.00716 -3.13949 3.12964 -0.00269 -3.13198 -0.00091 0.00447 3.13555 0.00190 -3.12939 3.13431 0.00302 -2.18200 0.98902 -0.07916 3.09186 2.03502 -1.07714 -3.10731 0.02570 0.00357 3.13659 -0.00248 -3.14127 3.13916 0.00038 -2.08227 0.02491 2.13080 1.05927 -3.11674 -1.01085 -0.27776 2.87205 -2.43448 0.71534 1.80163 -1.33174 -3.13709 0.00600 0.00181 -3.13829 -3.11973 1.08029 -1.03073 0.02463 -2.05853 2.11363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.009586 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.535185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 22 22 22 24 24 25 27 27 27 28 28 28 16 19 26 7 8 12 21 23 51 22 23 52 23 26 9 29 30 10 31 32 11 33 34 11 35 36 37 38 13 39 40 14 15 16 41 17 42 18 18 43 44 20 45 46 25 47 24 27 25 48 49 26 28 50 53 54 55 56 57 58 1.4087 1.4827 1.2698 1.4843 1.4858 1.4805 1.4092 1.3997 1.0216 1.4662 1.386 1.0205 1.3251 1.4212 1.5422 1.1068 1.1237 1.5415 1.1234 1.1045 1.5463 1.1072 1.1074 1.5456 1.1074 1.107 1.11 1.1065 1.5275 1.1212 1.1093 1.4105 1.4197 1.4152 1.0945 1.4104 1.0965 1.4181 1.4141 1.096 1.0938 1.5018 1.1091 1.1113 1.3566 1.0977 1.38 1.5116 1.5152 1.1101 1.1084 1.4939 1.5118 1.1006 1.1051 1.1051 1.1048 1.1024 1.1075 1.1072 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 7 7 8 21 21 23 22 22 23 23 3 3 3 9 9 29 3 3 3 10 10 31 7 7 7 11 11 33 8 8 8 11 11 35 9 9 9 10 10 37 3 3 3 13 13 39 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 1 1 1 20 20 45 19 19 25 4 4 24 5 5 5 25 25 48 4 4 5 21 21 26 20 20 22 2 2 6 21 21 21 53 53 54 24 24 24 56 56 57 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 8 12 12 23 51 51 23 52 52 26 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 13 39 40 39 40 40 14 15 15 16 41 41 17 42 42 14 18 18 18 43 43 17 44 44 20 45 46 45 46 46 25 47 47 24 27 27 25 48 49 48 49 49 5 6 6 26 28 28 22 50 50 6 24 24 53 54 55 54 55 55 56 57 58 57 58 58 117.2621 111.6792 112.2823 112.3104 120.1966 118.8353 120.9676 121.8307 117.918 120.2485 120.5022 111.0305 108.2988 111.2051 110.139 108.8337 107.2621 111.0534 110.6302 108.284 109.215 110.3023 107.2818 110.748 109.3957 108.6959 110.727 109.4904 107.7092 110.7701 108.7104 109.3653 109.5897 110.6918 107.6372 110.039 109.2586 110.5186 109.2975 110.6745 106.9869 113.5241 112.0954 107.1451 108.7708 108.7235 106.2703 120.3625 120.2646 119.3338 120.4056 119.6674 119.9204 120.0319 119.8377 120.1299 115.1847 124.3125 120.5022 120.979 119.8929 119.126 118.7458 121.6138 119.6378 107.2811 110.0559 108.5667 111.3604 110.8486 108.6865 123.8104 115.8115 120.3567 119.2844 116.4464 124.2692 113.8038 110.2636 105.6352 109.0706 111.1817 106.6194 116.3247 122.9616 120.7135 119.6158 122.2577 118.1263 125.8383 119.3821 114.7782 120.7527 121.809 117.4383 110.8534 112.2544 110.7783 107.8897 106.9823 107.8709 108.2338 112.099 112.191 108.2803 108.517 107.3997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 19 19 16 16 16 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 23 23 51 51 21 21 51 51 23 23 23 52 52 52 22 22 52 52 26 26 23 23 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 3 3 39 39 40 40 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 1 1 14 14 15 15 43 43 1 1 45 45 46 46 19 19 47 47 4 4 27 27 4 4 4 24 24 24 5 5 48 48 49 49 21 21 28 28 21 21 21 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 16 16 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 21 21 21 21 23 23 23 23 22 22 22 22 22 22 23 23 23 23 23 23 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 24 24 24 24 27 27 27 27 27 27 25 25 25 25 25 25 26 26 26 26 28 28 28 28 28 14 18 20 45 46 9 29 30 9 29 30 10 31 32 10 31 32 13 39 40 13 39 40 24 27 24 27 5 6 5 6 25 48 49 25 48 49 4 6 4 6 4 5 2 24 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 14 15 14 15 14 15 16 41 16 41 17 42 17 42 1 18 1 18 18 43 18 43 17 44 17 44 16 44 16 44 25 47 25 47 25 47 22 50 22 50 26 28 26 28 53 54 55 53 54 55 20 50 20 50 20 50 2 6 2 6 56 57 58 56 57 178.4087 -1.8755 -175.875 62.816 -56.0279 -58.6708 -179.7123 62.6713 174.1448 53.1033 -64.5131 58.6466 -62.8022 179.8948 -174.1841 64.3671 -52.9359 -163.4338 72.8218 -43.3892 69.7199 -54.0245 -170.2355 -0.0409 179.9592 179.6992 -0.3008 179.8955 0.0363 0.1611 -179.6981 125.1188 -111.9567 2.8729 -54.2708 68.6537 -176.5167 -179.674 0.1886 -0.2984 179.5642 0.1902 -179.6631 179.6532 -0.386 56.3529 178.6701 -63.969 176.3052 -61.3777 55.9833 -66.3703 55.9469 173.3078 -56.2831 64.1842 -178.5501 65.9911 -173.5417 -56.276 -176.339 -55.8717 61.394 -54.0344 65.9693 -176.5666 -175.5713 -55.5676 61.8965 65.8128 -174.1835 -56.7194 54.0112 -65.9689 176.4514 -65.9315 174.0883 56.5087 175.5007 55.5205 -62.0591 35.3093 -146.9818 160.8468 -21.4444 -83.8357 93.8732 177.7473 -3.1833 0.0172 179.0866 -177.3887 2.8794 0.3436 -179.3882 179.4089 -0.3186 0.3419 -179.3857 -0.4104 -179.8878 179.3206 -0.1567 -179.4476 -0.0426 0.2539 179.6589 0.11 -179.3071 179.5913 0.1743 -124.9451 56.7334 -4.4601 177.2184 116.6758 -61.6458 -178.0637 1.4748 0.1852 179.7237 -0.1677 -179.9852 179.8322 0.0147 -119.3252 1.4088 122.0659 60.6749 -178.5912 -57.934 -15.803 164.6399 -139.3778 41.065 103.3311 -76.2261 -179.6628 0.3769 0.1622 -179.7981 -178.7153 61.9311 -59.0123 1.4647 -117.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 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0.02677 0.03127 -0.00706 -0.01207 0.00459 -0.00790 0.00140 -0.01951 -0.02668 -0.03853 0.00941 0.00739 -0.00123 -0.02145 -0.00938 -0.02450 0.00177 -0.03487 -0.05293 0.01436 -0.00638 -0.02471 -0.01676 0.00139 0.00459 0.00324 -0.00260 0.00684 -0.00437 0.00800 -0.01628 -0.00745 0.01155 0.00252 0.02251 0.01301 0.02663 0.00047 0.00856 0.02256 0.04450 -0.01801 0.00070 0.02690 -0.06334 -0.03128 -0.10744 0.01032 0.03960 0.05048 0.04370 0.00929 -0.07016 0.02805 0.00466 -0.02312 -0.05052 -0.02112 -0.03001 -0.05095 0.05289 0.04287 -0.00938 -0.00713 0.00814 0.02360 0.00718 -0.03241 -0.01665 -0.00564 -0.01889 -0.16537 0.04189 -0.05265 -0.01946 -0.05010 0.18891 -0.09810 -0.01975 0.09078 -0.01555 -0.02288 0.00028 0.00964 0.00155 -0.02160 0.01031 0.04980 -0.24056 0.20543 -0.29401 0.13536 -0.50748 -0.04977 -0.10466 -0.02009 0.00677 -0.04354 0.21189 0.00171 0.04272 0.17078 -0.04044 0.23334 0.00983 0.08379 0.03024 0.00013 -0.90337 0.01517 -0.00131 0.09072 -0.05591 0.28988 -0.30321 -0.05821 0.01616 -0.43462 0.05496 0.11834 0.01442 -0.01847 -0.59957 0.06457 -0.05111 -0.03327 0.09541 0.06196 0.04990 -0.00067 0.14710 0.00480 -0.00141 -0.00815 -0.00556 0.00155 0.01614 -0.00079 -0.00642 0.00002 0.00047 -0.00177 -0.00104 -0.00111 0.00002 -0.00006 0.00079 0.00112 0.00546 -0.00012 -0.00004 0.00004 -0.00005 0.00078 0.00132 -0.00276 -0.00003 0.00065 0.00458 0.00000 -0.00108 -0.00008 -0.00079 0.00000 -0.00027 -0.00046 0.00015 0.00000 -0.00014 -0.00062 0.00056 0.00094 0.00000 0.00000 0.00005 0.00000 -0.00009 0.00000 -0.00003 0.00000 0.00003 -0.00056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00318 0.00001 0.00732 -0.00157 0.00052 0.00000 -0.00426 0.00025 -0.00545 0.00259 0.00021 -0.00060 0.00021 0.00178 -0.00003 -0.00474 0.01974 0.00878 0.01461 0.00084 0.00559 0.00019 0.01535 -0.00033 0.02182 -0.00823 -0.00127 0.00047 0.00835 -0.00591 -0.02155 -0.00133 -0.00575 -0.00396 0.00109 0.03142 0.03456 0.00064 -0.00330 0.00777 -0.03593 0.00445 -0.00710 -0.00114 0.01768 -0.00196 -0.01565 0.10637 0.05720 0.03232 -0.03134 -0.01403 -0.03947 0.04162 0.01359 -0.04837 -0.06754 0.00710 0.08173 -0.00010 -0.00174 -0.00037 0.01294 -0.00545 -0.03987 0.03425 -0.00328 -0.00018 -0.02764 0.00496 -0.00914 -0.03867 -0.07459 0.00052 -0.01632 -0.00016 0.06198 -0.05141 0.06861 -0.09185 0.00893 0.08354 0.06893 -0.14899 -0.32922 0.03787 -0.26078 -0.07866 -0.07234 0.04114 0.15366 -0.03628 -0.09332 0.06175 -0.31343 -0.53250 -0.48580 -0.26603 -0.05845 -0.05309 -0.09030 -0.11419 -0.31776 -0.88515 -0.05825 0.04044 0.13638 0.06269 -0.83354 0.38288 -0.01015 0.01606 -0.01291 -0.02239 0.05205 -0.00001 -0.25705 0.01616 0.10339 0.06626 0.32947 -0.04164 0.10065 1.32309 0.07911 0.00888 0.07681 -0.11437 -0.27073 0.57625 -0.33837 0.33939 -0.16814 0.10900 -0.36764 0.48879 0.05876 0.10442 0.49200 -0.23671 -0.00356 0.05189 0.05442 -0.19114 -0.14535 -0.03736 -0.01107 0.17965 -0.05409 -0.08587 0.31603 0.44003 -0.05071 -0.02425 -0.00194 -0.09757 -0.02636 -0.20558 -0.30711 -0.34485 0.11061 -0.02321 0.04555 -0.23477 -0.00001 -0.31127 0.13786 -0.23294 -0.18167 -0.26590 -0.38522 0.07745 -0.32118 0.10439 -0.47650 -0.03727 -0.07214 -0.01126 -0.10512 -0.09339 0.05100 0.01944 -0.05836 -0.02569 0.03219 -0.06884 -0.23352 0.28307 -0.30282 -0.19976 0.07989 -0.09036 -0.01573 0.18908 -0.20868 -0.05784 -0.47170 -0.22341 0.39658 0.37206 0.03815 0.05902 -0.23652 0.03237 -0.00349 -0.14680 -0.20079 -0.00063 0.23974 0.01555 0.43811 0.06564 -0.04599 0.03249 -0.00697 -0.09948 -0.05884 0.05098 0.11812 0.14936 -0.15387 -0.05822 -0.04573 0.03147 -0.00355 0.26348 -0.75247 0.21388 0.13376 -0.46646 0.11356 -0.04563 -0.02833 -0.20264 0.28135 0.03480 -0.03469 -0.23975 0.86355 -0.78304 0.95165 -0.59558 0.57758 0.12153 0.06234 0.09300 -0.02243 0.12192 -0.64753 0.18693 -0.05055 -0.07965 -0.00890 0.05508 -0.00530 -0.02680 -0.11878 -0.11448 1.80213 -0.01435 -0.01357 -0.09465 0.07368 -0.58788 0.80604 0.15904 0.19376 0.29978 -0.00138 -0.03658 -0.01894 0.07678 0.56341 -0.05392 0.00593 0.24004 -0.14808 -0.12608 -0.01542 -0.00786 -0.22732 -0.00533 0.00191 0.07553 0.00334 -0.00385 -0.04166 -0.00168 0.04278 -0.00013 -0.00224 0.00522 0.00239 0.00265 -0.00010 0.00047 -0.01345 0.00001 -0.11166 0.00043 0.00027 -0.00008 0.00032 -0.00505 -0.01941 0.07314 0.00001 0.01937 -0.02156 0.00001 0.00661 0.00028 0.00960 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -3.1773 3.7434 -5.8355 7.6263 -179.1630 -148.2274 -174.4246 24.0295 -27.5429 11.6050 -11.8913 19.0443 -7.1529 24.0295 -27.5429 11.6050 -298.7396 -60.1887 -18.0564 -35.1773 162.2600 -112.5354 -70.0699 23.9415 -17.5528 58.7790 -17889.0898 -5429.7191 -2253.8919 1989.8622 -1839.2681 1255.7216 379.0521 -1343.6149 369.1972 -3697.8371 -3578.0111 -1326.1098 361.7376 -508.4404 508.6709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:28,27,11,25,9,10,20,17,15,18,22,7,8,19,14,12,24,21,13,16,26,23,5,4,6,3,2,1/E:(5,6)(12,13)/CRV:4.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:58OO1NNNN2CCCCCCC3C3C3C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s12;s13;s13;s1s14;s15;s16s17;s1;s19;s4;s5;s4s5s6;s21;s20s22;s2s6s24;s21;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s20;s22;s22;s25;s4;s5;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2662388 0.0475609 0.0435028 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= 316 316 316 316 316 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 17735 LenP2D= 52556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.54D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 308 308 308 308 308 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1223.54172983137 -1222.69066811048 0.851061720888 -1223.65490603583 -0.964237925350 -1224.02172153893 -0.366815503100 -1224.06659254085 -0.044871001914 -1224.12784790515 -0.061255364299 -1224.12971694358 -0.001869038430 -1224.13029236044 -0.000575416865 -1224.13034159013 -0.000049229686 -1224.13034673906 -0.000005148933 -1224.13041164877 -0.000064909706 -1224.13041851750 -0.000006868738 -1224.13041194013 0.000006577375 -1224.13042021519 -0.000008275062 -1224.13042049551 -0.000000280319 -1224.13042049862 -0.000000003105 -1224.13042049887 -0.000000000257 -1224.13042049887 0.000000000000 -1224.13042050 18 1.218748084112e+03 -7.723431520041e+03 2.844120614305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25006188e+00 1.47275526e+00 -2.29585612e+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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010471067 0.001032059 -0.001840166 0.024648088 -0.033056770 0.068985399 -0.016847192 0.002132203 0.006718450 0.005994551 -0.016872244 0.015501007 -0.002958572 -0.002397328 0.026652693 -0.003014961 -0.002959499 -0.010152556 0.014513742 -0.002821419 0.000546336 0.014384418 -0.004932565 0.000629155 0.001314835 0.005411590 0.003419213 0.000994234 -0.003806184 -0.004544189 0.001107517 0.004124176 -0.004636067 0.011799505 0.007874809 0.000629005 -0.011937276 0.005871432 0.003400624 -0.001212151 -0.002163267 0.000679325 -0.002836041 0.002042323 0.000928439 0.000978480 0.013511002 -0.000947964 -0.005864997 -0.010678755 0.001597834 0.000130205 -0.003689102 0.000289478 -0.000440290 0.007300820 0.003436097 -0.012552691 0.002334789 0.004433590 -0.012317556 -0.006405293 -0.023038855 0.020847367 -0.005156130 -0.008534235 0.002021553 0.015097269 -0.011828733 0.003367740 -0.013329678 0.010766253 0.015124321 -0.007633187 -0.009311701 -0.026034368 0.028097849 -0.068903992 0.002577671 0.012570275 0.004123289 0.005444268 0.002815749 0.011675342 -0.001553683 -0.001668718 -0.001736033 -0.005762801 -0.001622309 -0.001146469 -0.005737883 0.002018620 0.002430149 -0.002172981 0.004326027 0.001462732 -0.001419607 0.001778174 0.000880512 -0.000795164 -0.001776128 0.000371171 -0.000599078 0.000004146 0.001843155 -0.001725001 -0.000995690 -0.001308260 -0.002427339 -0.000781668 0.001129888 0.000609994 0.000908640 -0.000910298 -0.003072360 -0.000556905 -0.002026460 -0.001672860 0.001800584 -0.005075131 0.001067907 0.001050286 -0.000538283 -0.006581386 0.001701463 0.001146486 -0.002292647 -0.003318194 0.000379182 0.003322250 -0.006962008 -0.000865594 0.002517145 -0.006114769 -0.000915492 -0.000951241 -0.003410779 0.000707010 0.002844148 -0.000319090 0.000180526 -0.004177451 -0.000252039 0.004996245 -0.003025267 0.011635775 -0.007544618 -0.005395798 -0.004174217 -0.000901208 -0.000792695 0.000800848 -0.004168652 0.001220430 0.002057361 -0.003119530 0.001686096 0.000983041 0.000596994 -0.002270367 -0.001937047 -0.004873876 -0.000121395 0.000993704 0.001158275 -0.001660746 -0.001642071 -0.003734494 -0.002953028 0.005811781 0.001895643 0.004189342 0.005346253 -0.000986642 0.068985399 0.010620588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.15063186712 -1224.15113305103 -0.000501183914 -1224.15112654078 0.000006510246 -1224.15113798472 -0.000011443934 -1224.15118273880 -0.000044754076 -1224.15118380645 -0.000001067656 -1224.15117851831 0.000005288142 -1224.15118689094 -0.000008372634 -1224.15118713595 -0.000000245008 -1224.15118713776 -0.000000001809 -1224.15118713806 -0.000000000306 -1224.15118713808 -0.000000000020 -1224.15118714 12 1.218029447179e+03 -7.541910348770e+03 2.753601041783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786694 -18.705048 -14.065799 -14.038906 -13.985338 -13.977148 -10.024051 -9.975245 -9.969103 -9.959571 -9.959199 -9.943614 -9.922071 -9.921081 -9.920035 -9.914700 -9.913303 -9.910008 -9.909869 -9.909403 -9.905183 -9.902118 -9.895205 -9.891532 -9.889169 -9.888949 -9.886937 -9.882500 -0.960509 -0.944393 -0.906726 -0.863886 -0.839772 -0.810303 -0.772357 -0.747504 -0.731151 -0.719170 -0.686694 -0.682704 -0.675075 -0.674359 -0.655505 -0.622763 -0.616508 -0.600152 -0.587890 -0.562088 -0.557368 -0.556151 -0.536213 -0.529712 -0.518058 -0.509670 -0.486397 -0.482235 -0.469998 -0.468206 -0.443477 -0.442228 -0.433270 -0.429263 -0.419586 -0.411579 -0.408971 -0.401206 -0.396819 -0.391217 -0.386180 -0.381523 -0.376924 -0.375248 -0.372335 -0.370678 -0.361329 -0.357190 -0.353428 -0.350477 -0.347150 -0.345549 -0.335883 -0.331802 -0.326319 -0.322616 -0.314466 -0.314113 -0.312144 -0.304073 -0.298438 -0.283605 -0.279783 -0.277561 -0.272269 -0.268206 -0.266493 -0.238381 -0.216500 -0.210495 -0.203821 -0.190773 -0.189669 -0.175041 -0.163037 -0.047759 -0.039542 -0.034171 -0.028060 -0.022332 0.015203 0.054923 0.065415 0.077583 0.084388 0.085436 0.086459 0.093221 0.096490 0.099454 0.100542 0.105605 0.106539 0.111148 0.114920 0.118822 0.121993 0.124907 0.127842 0.129541 0.136357 0.138600 0.140796 0.147112 0.151862 0.152609 0.161498 0.162987 0.164229 0.166586 0.172347 0.175538 0.177449 0.179731 0.186522 0.187785 0.192810 0.194951 0.201154 0.202593 0.204743 0.206742 0.208586 0.212018 0.212597 0.217674 0.221977 0.229067 0.233241 0.235388 0.239496 0.242269 0.245145 0.254123 0.257853 0.264564 0.266530 0.272070 0.273953 0.280044 0.284593 0.285829 0.289727 0.293015 0.293499 0.300389 0.303748 0.307314 0.310511 0.316743 0.323253 0.332104 0.335089 0.337456 0.340825 0.342526 0.349131 0.351019 0.355030 0.361361 0.370022 0.373403 0.374047 0.381089 0.387236 0.387809 0.393069 0.393541 0.394955 0.399402 0.407742 0.412045 0.414420 0.419234 0.419689 0.425108 0.431365 0.433780 0.436659 0.437600 0.446437 0.448204 0.460475 0.473679 0.476698 0.485087 0.488680 0.497180 0.500377 0.513741 0.517249 0.524638 0.537446 0.548302 0.551603 0.554213 0.560585 0.561707 0.577640 0.587756 0.598310 0.605891 0.619399 0.636244 0.642498 0.656343 0.671065 0.700858 0.703279 0.713057 0.717523 0.729929 0.742780 0.756003 0.759524 0.781771 0.787304 0.803871 0.816040 0.817340 0.830475 0.838085 0.845315 0.846877 0.863333 0.866739 0.877477 0.881248 0.898905 0.904423 0.912662 0.925152 0.931411 0.939310 0.947542 0.957823 0.963473 0.976647 0.982585 0.986477 0.999991 1.001670 1.019310 1.029553 1.035560 1.045563 1.050347 1.056132 1.069180 1.079024 1.082975 1.095669 1.109111 1.110292 1.125648 1.128474 1.135979 1.141196 1.153245 1.164539 1.177871 1.181634 1.194364 1.199947 1.202055 1.208813 1.225670 1.240697 1.251616 1.283170 1.296529 1.328290 1.342922 1.355292 1.380128 1.402494 1.410943 1.441547 1.467229 1.479390 1.496283 1.582169 1.726677 1.801461 22.328135 22.350075 22.406381 22.428357 22.495910 22.546843 22.550490 22.558062 22.563713 22.590338 22.600717 22.602849 22.610994 22.639848 22.643283 22.667722 22.673471 22.682968 22.709216 22.724610 22.726279 22.790854 31.444258 31.496842 31.552512 31.555076 41.568035 41.595602 29.116180 29.117571 22.044596 22.046151 22.049010 22.044973 15.958464 15.957047 15.956640 15.958350 15.956521 15.957881 15.955649 15.957173 15.956200 15.958406 15.955285 15.955301 15.954668 15.958195 15.955718 15.954670 15.954843 15.952937 15.958793 15.957504 15.957740 15.956004 2.519858 1.879605 2.506537 1.918167 1.691027 2.098801 1.528425 1.595784 1.619962 1.417124 1.625078 1.582243 1.491837 1.451525 1.671850 1.597341 1.540804 1.602909 1.713125 1.582041 1.428948 1.520658 1.506738 1.529408 1.593302 1.324834 1.199238 1.415624 1.361540 1.673353 1.212552 1.244465 1.162475 1.384977 1.128050 1.183734 1.183314 1.277286 1.131598 1.328777 1.249356 1.156517 1.195421 1.162046 1.145538 1.144231 1.200017 1.187061 1.313207 1.473141 1.234134 1.272394 1.587562 1.284756 1.305072 1.282064 1.479834 1.433015 1.879638 1.547535 1.127178 1.475535 1.342572 1.703993 1.422836 1.439302 1.424920 1.242192 1.192039 1.933801 1.813458 1.789606 1.668342 2.363545 1.655478 1.836843 1.493672 1.420856 1.955466 1.586642 1.253595 1.316699 1.839006 1.344401 1.948387 1.378894 1.455264 1.143908 1.330207 1.465484 1.338502 1.276491 1.129559 1.372162 1.027771 1.182392 1.274013 1.262184 1.036705 1.366185 1.330666 1.257639 1.006160 1.515355 1.093683 1.537607 1.325458 1.592414 1.307818 1.189619 1.464965 1.347715 1.358303 1.689971 1.362898 1.046208 1.434218 1.458130 1.673294 1.333350 1.179261 1.332808 1.011542 1.397516 1.731134 1.425475 1.277144 1.294467 1.205600 1.281742 1.412415 1.744746 1.379279 1.472433 1.653767 1.327332 1.618354 1.368701 1.706185 1.491604 1.750681 1.720590 1.455554 1.475880 1.501984 1.484831 1.369071 1.708816 1.900800 1.531047 1.564358 1.591269 1.450505 1.721211 1.748459 1.630786 1.601279 1.573267 1.836494 1.612714 1.712017 1.779218 1.976474 2.143284 1.433387 1.701386 1.848795 1.596640 1.885950 1.654419 1.817508 2.243532 1.829050 1.871672 2.117789 2.379188 2.425808 2.368766 2.737112 1.905574 2.219535 1.716085 2.147477 2.633851 2.258060 1.864743 2.170898 1.691976 2.085214 2.220017 1.988096 2.090528 2.105945 2.685114 3.363458 2.497357 2.074070 2.892526 2.092234 1.870124 2.361688 2.188157 2.749526 2.515583 2.424585 2.385112 1.899670 2.300200 2.255993 2.294907 2.726159 2.296917 2.046068 2.226360 2.787070 2.337003 2.701707 2.583801 2.468537 2.538620 2.733987 2.797905 2.613211 2.858871 2.814425 2.733825 2.970350 2.716578 2.815933 2.816168 2.886642 2.924808 2.838147 2.827637 2.959592 2.743239 2.942458 3.017487 2.921735 2.922016 2.526722 2.835013 2.952602 2.915318 2.801958 2.811796 2.783939 2.980944 2.629457 2.643563 2.755769 2.991473 2.604885 2.753930 2.691229 2.643116 2.561265 2.653142 2.690628 2.693409 2.601032 2.708371 2.912185 2.810307 2.850911 2.671305 2.714730 2.693849 2.878096 2.811492 2.871602 2.772619 2.832831 2.811096 2.816313 3.369248 2.877106 3.738380 2.889171 3.893749 2.978229 3.993710 5.202081 5.385111 57.406899 57.406359 57.402648 57.402171 57.411399 57.404023 57.403451 57.410286 57.408822 57.412915 57.385786 57.396170 57.385546 57.399995 57.402036 57.383168 57.384912 57.378953 57.392970 57.392422 57.399334 57.382744 80.073051 80.073457 80.072362 80.073032 105.841625 105.843855 1.218029447179D+03 PT10177.200S 2017-10-25T18:31:11.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85934 0.94396 0.90210 1.04268 1.10485 1.29955 0.23569 0.29301 0.45963 1.13242 0.85925 0.97122 0.83197 1.03843 1.26260 1.11470 0.35148 0.37539 0.26187 1.15955 0.83069 0.84040 0.79403 1.18920 0.88898 0.88756 0.39083 0.06604 0.04695 1.15913 0.83116 0.82296 0.74656 1.14573 0.96936 1.00049 0.45083 0.13916 0.21190 1.15927 0.83104 0.82938 0.76023 1.12735 0.93584 1.00898 0.37525 0.11773 0.22276 1.15965 0.83041 0.87788 0.71187 0.91728 1.13688 0.90901 0.25487 0.32782 -0.08552 1.17435 0.81419 0.73168 0.62627 0.91627 0.79521 0.91225 0.20461 0.04065 0.14514 1.17434 0.81420 0.73049 0.63444 0.90294 0.92201 0.80259 0.18999 0.15946 0.03017 1.17428 0.81422 0.72374 0.62113 0.90867 0.89695 0.85945 0.18408 0.15261 0.06189 1.17428 0.81423 0.72416 0.61918 0.91266 0.86198 0.89114 0.19569 0.06812 0.14382 1.17428 0.81428 0.72455 0.60510 0.90735 0.87615 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273117 -0.199339 -0.094225 -0.477294 -0.367824 -0.040163 -0.360625 -0.360642 -0.397017 -0.405258 -0.400251 -0.503449 0.499414 -0.543995 -0.496807 0.380346 -0.206272 -0.406171 -0.371125 -0.172502 0.359575 -0.426347 0.157156 0.070953 -0.212746 -0.033503 -0.786129 -0.818599 0.209333 0.175509 0.183528 0.232639 0.192527 0.202524 0.205651 0.193178 0.192958 0.211823 0.199395 0.218572 0.287850 0.240192 0.223216 0.255939 0.221722 0.221931 0.270252 0.215120 0.286887 0.228928 0.296035 0.281956 0.252280 0.215763 0.253323 0.280029 0.220336 0.216557 0.00000 -13.97715 -10.02405 -9.97525 -9.96910 -9.95957 -9.95920 -9.94361 -9.92207 -9.92108 -9.92004 -9.91470 -9.91330 -9.91001 -9.90987 -9.90940 -9.90518 -9.90212 -9.89521 -9.89153 -9.88917 -9.88895 -9.88694 -9.88250 -0.96051 -0.94439 -0.90673 -0.86389 -0.83977 -0.81030 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0.23994 0.51101 0.27129 0.49505 0.20494 0.51354 0.26961 0.49500 0.21087 0.49669 0.20732 0.50527 0.24054 0.51089 0.28283 0.50533 0.24049 0.50180 0.21465 0.50788 0.27618 0.50821 0.27860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273424 -0.254481 -0.089607 -0.463778 -0.409295 -0.063123 -0.357507 -0.361274 -0.390896 -0.398424 -0.398999 -0.482248 0.476832 -0.535415 -0.472695 0.368118 -0.215632 -0.385047 -0.370865 -0.185733 0.344074 -0.388474 0.202597 0.078285 -0.180921 -0.029556 -0.767948 -0.802218 0.209169 0.165448 0.173857 0.233655 0.190608 0.202074 0.206240 0.192254 0.189186 0.212802 0.192633 0.221444 0.285785 0.233560 0.221092 0.250621 0.214205 0.214407 0.246607 0.217703 0.300007 0.216855 0.294126 0.295993 0.254186 0.206284 0.254175 0.283551 0.215937 0.213191 0.00000 -1.77584741e+00 2.50172996e+00 -8.20953898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5138 6.3588 -2.0867 8.0723 -200.4762 -162.2748 -166.0554 46.5013 -10.2207 8.5529 -24.2074 13.9940 10.2134 46.5013 -10.2207 8.5529 -581.4305 -9.7037 29.0906 -121.9596 366.3440 -42.3793 -33.4257 2.4054 -3.2657 81.2097 -28273.7610 -4419.9702 -2310.2041 4035.9315 -2408.5086 1964.3589 688.5069 -1968.4138 676.6706 -5463.6747 -4713.8125 -1124.3443 625.7255 -823.8752 611.3793 0 -1224.1511871 6.131E-9 4.005E-5 -17.9975812,10.4041842,7.593397,34.5725902,-7.5988615,6.3588569 C01[X(C22H30N4O2)] -1.7758474 2.50173 -0.8209539 @ -0.000004784 -0.000092645 0.000018567 0.000077139 -0.000063704 0.000016683 -0.000082193 0.000047831 0.000010236 -0.000062957 -0.000025903 -0.000074827 0.000078529 -0.000014420 0.000045269 0.000129492 -0.000033859 0.000016247 0.000009897 -0.000083699 -0.000019592 -0.000014472 0.000022232 0.000091991 0.000011092 -0.000012523 -0.000047853 0.000005382 0.000009734 -0.000001452 0.000007580 -0.000027922 0.000031055 -0.000007009 0.000039187 -0.000100791 -0.000012887 -0.000055271 0.000037495 0.000091634 0.000033338 -0.000002127 -0.000031364 0.000048496 -0.000020037 -0.000036095 0.000005774 -0.000005360 0.000029624 -0.000000307 0.000002947 0.000036166 0.000003108 0.000014843 -0.000071902 0.000069192 0.000011196 0.000080435 0.000001027 -0.000000368 0.000145646 -0.000017860 0.000075676 0.000004497 -0.000037713 -0.000024149 -0.000162798 0.000048051 0.000098173 0.000002981 0.000086796 0.000015762 -0.000088772 -0.000016476 0.000014726 -0.000140623 0.000022083 -0.000082275 -0.000048515 -0.000061266 -0.000045646 -0.000066340 0.000015448 -0.000006906 0.000000434 0.000006270 0.000000893 0.000020417 0.000016241 0.000005517 0.000028977 -0.000010283 -0.000018487 0.000002238 -0.000016160 -0.000007407 0.000002317 0.000006563 -0.000012237 -0.000001729 0.000002046 0.000002096 -0.000004481 -0.000009333 -0.000012251 -0.000004436 -0.000005925 -0.000008798 0.000000914 -0.000000403 -0.000018776 0.000000455 -0.000000094 -0.000015501 0.000019236 0.000015026 0.000023608 0.000003401 0.000003365 0.000015758 -0.000032837 0.000002973 -0.000000126 0.000007065 -0.000004394 0.000014326 -0.000012287 0.000006841 0.000012141 0.000013669 0.000008236 -0.000001552 -0.000025118 0.000012827 0.000008423 0.000011618 -0.000013965 0.000011668 -0.000025694 -0.000006190 0.000004431 0.000025315 -0.000010283 0.000008617 -0.000016363 -0.000008870 -0.000004380 0.000036769 0.000011723 0.000005769 0.000027164 0.000016879 -0.000012742 -0.000020603 0.000031565 -0.000046655 0.000012207 0.000016227 -0.000009286 0.000005826 0.000011540 0.000000852 0.000007440 0.000023678 0.000001615 0.000015580 -0.000001977 0.000001081 0.000005108 0.000006477 -0.000005670 0.000018017 -0.000019331 -0.000012412 352.26099999999974 AuxInfo=1/0/N:28,27,11,25,9,10,20,17,15,18,22,7,8,19,14,12,24,21,13,16,26,23,5,4,6,3,2,1/E:(5,6)(12,13)/CRV:4.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:58OO1NNNN2CCCCCCC3C3C3C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s12;s13;s13;s1s14;s15;s16s17;s1;s19;s4;s5;s4s5s6;s21;s20s22;s2s6s24;s21;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s20;s22;s22;s25;s4;s5;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000188396 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H30N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:28,27,11,25,9,10,20,17,15,18,22,7,8,19,14,12,24,21,13,16,26,23,5,4,6,3,2,1/E:(5,6)(12,13)/CRV:4.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:58OO1NNNN2CCCCCCC3C3C3C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s12;s13;s13;s1s14;s15;s16s17;s1;s19;s4;s5;s4s5s6;s21;s20s22;s2s6s24;s21;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s20;s22;s22;s25;s4;s5;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27585.inp" -scrdir="/scratch/" chk=000188396-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 000188396 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000067 0.085759 0.022705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.447538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2346.1286541825 340 792 340 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C22H30N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:28,27,11,25,9,10,20,17,15,18,22,7,8,19,14,12,24,21,13,16,26,23,5,4,6,3,2,1/E:(5,6)(12,13)/CRV:4.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:58OO1NNNN2CCCCCCC3C3C3C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8;s9s10;s3;s12;s13;s13;s1s14;s15;s16s17;s1;s19;s4;s5;s4s5s6;s21;s20s22;s2s6s24;s21;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s20;s22;s22;s25;s4;s5;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2662388 0.0475609 0.0435028 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= 26106 NPrTT= 132006 LenC2= 17735 LenP2D= 52556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.54D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 308 308 308 308 308 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1223.57278870292 -1222.66162758838 0.911161114547 -1223.70782144649 -1.046193858115 -1224.07834999126 -0.370528544767 -1224.07457982774 0.003770163518 -1224.14860052491 -0.074020697166 -1224.15039779241 -0.001797267505 -1224.15097548145 -0.000577689038 -1224.15108393367 -0.000108452223 -1224.15109933732 -0.000015403647 -1224.15117242073 -0.000073083412 -1224.15116794028 0.000004480452 -1224.15117497589 -0.000007035607 -1224.15117800290 -0.000003027011 -1224.15117823050 -0.000000227601 -1224.15117823902 -0.000000008518 -1224.15117823935 -0.000000000329 -1224.15117823934 0.000000000003 -1224.15117824 18 1.218029392102e+03 -7.541910043535e+03 2.753600819011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 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= 530000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 5.73D+02 1.02D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 2.64D+02 3.59D+00. 174 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 5.63D-01 8.08D-02. 174 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 2.49D-04 2.52D-03. 100 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 2.58D-08 1.74D-05. 7 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 2.10D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 1.05D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 805 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.442 13.281 279.473 -4.726 -12.079 209.096 588.589 67.826 507.620 -24.583 -23.794 350.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8143S 2017-10-25T19:05:23.000+02:00 -18.78669 -18.70504 -14.06581 -14.03892 -13.98536 -13.97714 -10.02405 -9.97525 -9.96911 -9.95957 -9.95919 -9.94362 -9.92208 -9.92108 -9.92004 -9.91471 -9.91330 -9.91001 -9.90987 -9.90940 -9.90518 -9.90213 -9.89520 -9.89153 -9.88917 -9.88894 -9.88694 -9.88250 -0.96051 -0.94439 -0.90672 -0.86389 -0.83978 -0.81030 -0.77236 -0.74751 -0.73115 -0.71917 -0.68669 -0.68270 -0.67508 -0.67436 -0.65550 -0.62276 -0.61651 -0.60015 -0.58789 -0.56209 -0.55737 -0.55615 -0.53621 -0.52971 -0.51806 -0.50967 -0.48640 -0.48224 -0.47000 -0.46820 -0.44348 -0.44223 -0.43327 -0.42926 -0.41959 -0.41158 -0.40897 -0.40121 -0.39682 -0.39122 -0.38618 -0.38152 -0.37693 -0.37525 -0.37234 -0.37068 -0.36133 -0.35719 -0.35343 -0.35048 -0.34715 -0.34555 -0.33588 -0.33181 -0.32632 -0.32262 -0.31447 -0.31411 -0.31214 -0.30407 -0.29844 -0.28361 -0.27978 -0.27756 -0.27227 -0.26821 -0.26650 -0.23838 -0.21650 -0.21049 -0.20382 -0.19077 -0.18966 -0.17503 -0.16305 -0.04776 -0.03955 -0.03417 -0.02806 -0.02233 0.01520 0.05492 0.06541 0.07758 0.08438 0.08545 0.08645 0.09322 0.09648 0.09944 0.10054 0.10560 0.10654 0.11115 0.11491 0.11882 0.12199 0.12490 0.12784 0.12954 0.13634 0.13858 0.14078 0.14710 0.15186 0.15258 0.16148 0.16299 0.16423 0.16656 0.17235 0.17553 0.17742 0.17973 0.18652 0.18777 0.19281 0.19494 0.20115 0.20260 0.20475 0.20675 0.20855 0.21202 0.21259 0.21768 0.22193 0.22906 0.23320 0.23539 0.23950 0.24226 0.24512 0.25412 0.25783 0.26458 0.26651 0.27209 0.27393 0.27995 0.28455 0.28582 0.28972 0.29300 0.29348 0.30040 0.30370 0.30730 0.31051 0.31671 0.32322 0.33210 0.33509 0.33747 0.34079 0.34253 0.34914 0.35100 0.35503 0.36132 0.37000 0.37341 0.37401 0.38105 0.38725 0.38780 0.39305 0.39352 0.39495 0.39938 0.40770 0.41202 0.41443 0.41923 0.41967 0.42508 0.43138 0.43378 0.43664 0.43760 0.44644 0.44822 0.46048 0.47366 0.47672 0.48510 0.48868 0.49709 0.50037 0.51375 0.51727 0.52463 0.53751 0.54830 0.55161 0.55426 0.56058 0.56172 0.57767 0.58778 0.59832 0.60590 0.61941 0.63627 0.64253 0.65634 0.67104 0.70083 0.70326 0.71305 0.71752 0.72992 0.74278 0.75600 0.75953 0.78184 0.78732 0.80387 0.81607 0.81731 0.83045 0.83809 0.84530 0.84684 0.86333 0.86672 0.87748 0.88124 0.89892 0.90440 0.91265 0.92514 0.93139 0.93930 0.94753 0.95778 0.96346 0.97665 0.98258 0.98646 0.99997 1.00166 1.01931 1.02955 1.03554 1.04554 1.05033 1.05618 1.06917 1.07903 1.08294 1.09566 1.10911 1.11029 1.12564 1.12848 1.13596 1.14119 1.15322 1.16453 1.17785 1.18163 1.19436 1.19995 1.20206 1.20881 1.22564 1.24070 1.25161 1.28318 1.29653 1.32827 1.34290 1.35529 1.38013 1.40244 1.41094 1.44159 1.46723 1.47929 1.49627 1.58216 1.72670 1.80147 22.32814 22.35007 22.40638 22.42836 22.49591 22.54684 22.55049 22.55806 22.56371 22.59034 22.60072 22.60285 22.61099 22.63985 22.64328 22.66772 22.67347 22.68297 22.70921 22.72460 22.72628 22.79085 31.44425 31.49683 31.55251 31.55506 41.56803 41.59561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273466 -0.254456 -0.089781 -0.463414 -0.409171 -0.063149 -0.357522 -0.361047 -0.390724 -0.398465 -0.399089 -0.482212 0.476854 -0.535379 -0.472737 0.368235 -0.215582 -0.385155 -0.370811 -0.185963 0.343793 -0.388580 0.202529 0.078419 -0.180914 -0.029798 -0.767885 -0.802306 0.209154 0.165471 0.173793 0.233602 0.190573 0.202036 0.206243 0.192266 0.189196 0.212803 0.192659 0.221460 0.285754 0.233589 0.221074 0.250619 0.214208 0.214393 0.246709 0.217743 0.300008 0.216914 0.294128 0.296018 0.254186 0.206294 0.254162 0.283598 0.215939 0.213187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.273466 -0.254456 -0.089781 -0.169287 -0.113153 -0.063149 0.017103 0.046348 0.001885 0.000045 0.002910 -0.068093 0.476854 -0.249625 -0.239149 0.368235 0.005492 -0.134536 0.057790 0.060747 0.343793 0.129170 0.202529 0.078419 0.035999 -0.029798 -0.053244 -0.089583 0.00000 2.25937131e+00 2.23154458e+00 -7.70188919e-02 3.60442189e+02 1.32805281e+01 2.79472846e+02 -4.72571496e+00 -1.20790558e+01 2.09096269e+02 -74.4629 -8.4488 -2.6665 -0.0011 -0.0008 0.0006 3.5266 6.8098 10.4762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.4532 0.6229 9.1192 18.0406 21.0001 39.3275 43.3621 51.9809 56.5147 62.1263 77.7500 98.2371 124.2309 137.7930 152.7129 169.0984 188.8255 206.4042 216.6767 231.8388 237.3840 240.9818 268.9408 275.5020 285.3523 294.7312 308.1977 314.0480 322.8995 338.6003 380.2083 382.1743 407.3282 439.3581 445.1208 454.1552 466.3941 473.8851 520.5619 547.3024 556.8835 558.7406 562.7891 570.3408 590.5164 609.9336 632.7320 673.8544 690.6089 695.7397 734.5632 756.3984 758.0440 762.1864 779.4407 791.3399 803.1743 850.6777 854.5354 867.1088 880.1687 891.8763 906.7279 918.8461 937.4357 956.9037 958.8943 965.8282 976.0680 985.6594 986.7737 990.6152 991.1887 1000.9932 1013.4378 1021.0987 1028.8104 1047.1783 1050.7270 1081.0650 1090.3385 1113.9669 1120.5787 1121.8615 1127.8300 1130.1847 1135.2365 1149.1905 1157.6390 1176.0885 1184.0900 1192.5675 1197.4048 1225.2922 1236.5568 1240.4086 1250.2749 1262.6651 1265.7788 1267.7798 1281.3403 1289.1122 1294.5991 1295.4247 1325.6585 1328.8136 1336.6509 1338.8092 1348.0264 1353.2412 1363.7564 1365.1548 1383.5377 1385.8517 1395.1891 1409.6573 1442.2351 1444.8516 1450.8606 1455.2873 1456.9892 1457.9384 1459.7036 1465.0046 1465.8886 1467.7736 1471.9546 1474.7431 1479.7600 1479.8457 1486.4087 1515.9240 1562.0319 1587.6722 1612.3365 1619.9094 1652.7933 1696.9546 2814.5000 2823.5820 2843.4000 2941.6195 2957.3391 2965.4299 2966.2421 2982.7126 2983.3966 2984.6214 2985.4730 3007.2206 3011.4767 3017.0505 3032.7764 3039.0351 3041.3958 3044.5018 3053.6611 3070.5640 3079.3423 3094.5589 3096.6119 3120.6869 3121.5623 3142.1349 3158.6816 3166.6602 3529.3759 3559.2506 1.0170 4.3394 4.9832 4.5494 3.8838 3.4496 4.9162 1.1420 3.3028 4.5147 4.2680 3.8753 4.4266 3.9447 2.9364 3.5271 4.1672 3.2926 2.8161 3.7953 2.2803 3.0592 2.6333 2.5262 3.0397 2.8542 3.4795 2.9124 2.5945 2.6292 1.7787 1.7107 3.0938 3.1830 2.8562 3.3229 3.2435 4.7404 7.3975 2.9685 1.3152 4.2892 2.5406 4.1303 5.0956 4.1200 3.8931 4.5008 8.7223 2.1806 3.6140 2.7582 5.8225 3.4997 2.0033 2.0734 1.4857 2.0991 1.6450 1.7974 2.3467 2.7489 2.5364 1.4754 2.3125 1.2901 2.1197 1.3655 4.1148 1.3149 1.4584 2.1396 3.3560 2.3942 2.0901 1.3978 1.9413 2.1215 1.5297 1.3970 1.8045 2.0719 2.9121 2.5293 2.5849 2.4270 2.2375 1.3085 2.3959 3.6948 1.1517 1.2983 1.2099 2.3881 2.5314 1.6485 1.5090 1.2349 1.4953 1.3135 1.4151 1.3541 1.2831 1.4590 2.2591 1.2892 1.4149 1.5030 1.5013 1.5088 1.4291 1.4806 1.9148 1.2845 2.9764 1.2299 3.0318 2.1591 1.0956 1.0441 1.1786 1.1024 1.0893 1.0923 1.0988 1.2133 1.4125 1.4478 1.1247 1.1350 1.0485 2.0497 5.6201 6.2177 4.9229 6.7090 8.1819 6.1815 1.0715 1.0712 1.0700 1.0567 1.0627 1.0378 1.0624 1.0370 1.0642 1.0782 1.0660 1.1048 1.0965 1.0869 1.0955 1.0979 1.0886 1.1028 1.1036 1.0981 1.0997 1.0967 1.0919 1.0865 1.0896 1.0932 1.0912 1.0960 1.0779 1.0772 0.0033 0.0000 0.0002 0.0009 0.0010 0.0031 0.0054 0.0018 0.0062 0.0103 0.0152 0.0220 0.0403 0.0441 0.0403 0.0594 0.0875 0.0826 0.0779 0.1202 0.0757 0.1047 0.1122 0.1130 0.1458 0.1461 0.1947 0.1692 0.1594 0.1776 0.1515 0.1472 0.3024 0.3620 0.3334 0.4038 0.4157 0.6272 1.1811 0.5239 0.2403 0.7890 0.4741 0.7916 1.0469 0.9030 0.9183 1.2041 2.4510 0.6219 1.1489 0.9298 1.9713 1.1978 0.7171 0.7650 0.5647 0.8950 0.7077 0.7962 1.0711 1.2883 1.2286 0.7339 1.1974 0.6960 1.1483 0.7505 2.3097 0.7526 0.8367 1.2371 1.9426 1.4134 1.2648 0.8587 1.2107 1.3707 0.9950 0.9619 1.2640 1.5148 2.1545 1.8756 1.9372 1.8265 1.6990 1.0181 1.8917 3.0110 0.9514 1.0879 1.0221 2.1124 2.2805 1.4944 1.3898 1.1600 1.4115 1.2438 1.3689 1.3258 1.2670 1.4425 2.3391 1.3412 1.4894 1.5872 1.6074 1.6279 1.5660 1.6257 2.1595 1.4535 3.4135 1.4399 3.7155 2.6556 1.3588 1.3028 1.4741 1.3805 1.3675 1.3812 1.3911 1.5401 1.8032 1.8553 1.4509 1.4645 1.3648 2.7753 8.0793 9.2342 7.5402 10.3726 13.1686 10.4877 5.0008 5.0316 5.0968 5.3873 5.4761 5.3768 5.5077 5.4355 5.5808 5.6587 5.5980 5.8864 5.8591 5.8292 5.9368 5.9740 5.9329 6.0223 6.0632 6.1000 6.1436 6.1880 6.1689 6.2344 6.2553 6.3590 6.4146 6.4754 7.9110 8.0401 0.1934 0.5239 2.4658 1.0473 6.2452 3.8116 0.5267 0.2677 1.2821 1.6529 0.9534 4.2794 0.0978 0.5597 1.8645 0.6939 3.2588 1.2785 0.4647 1.9112 1.5137 1.4593 5.6863 1.0660 2.0874 3.8494 1.2237 2.1997 0.5533 20.4284 29.9207 12.7089 8.5301 5.3948 1.2003 2.4988 2.3734 3.8287 6.2057 0.6561 143.7092 5.6472 20.1126 31.3945 5.9044 0.5765 15.4799 1.5538 0.6022 25.1653 16.1622 8.9386 20.4461 3.4730 49.1121 19.1488 0.5473 2.4634 8.6105 2.6763 6.7377 3.7521 24.2836 16.0270 5.1294 3.6729 26.8104 3.7759 80.9853 40.7526 28.6469 17.1165 75.4871 23.4799 22.6390 6.2568 6.9177 8.9294 0.4164 7.2366 23.9113 13.3049 0.6881 4.7307 15.0152 82.2909 51.6589 11.9444 35.2260 1.1114 2.9438 1.4448 11.2845 31.1638 152.2481 28.1545 61.0314 11.0428 167.9313 35.5209 53.8624 21.0903 9.2322 11.2874 6.5242 16.3277 14.8546 11.5074 4.8039 27.2612 6.8551 8.5826 17.3584 38.1976 3.3859 38.3087 63.2256 39.8449 8.1574 12.9438 51.1333 31.8392 9.0958 28.0141 7.0283 30.9944 15.0530 18.6217 3.5144 20.8388 24.8949 304.0102 575.0280 72.9977 361.2734 81.4689 179.5491 5.2845 54.5882 75.5777 194.5586 34.3045 68.1868 47.9943 41.1601 18.4999 40.3410 29.3185 10.8157 28.3520 37.6929 66.0455 70.2133 31.1880 26.9942 14.3455 102.2822 7.1718 20.3493 1.6419 27.0244 5.1941 22.8372 34.1429 0.8436 19.1176 15.8179 43.4579 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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