Gaussian 09 GINC-KIMIK2030 CBGUSER 000071350 EM64L-G09RevD.01 8-Jun-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 384.3226999999997 0 1 AuxInfo=1/0/N:19,20,13,14,29,10,28,8,9,27,24,22,26,15,16,25,7,23,11,21,18,17,12,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:5.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.2,26.1,28.1/rA:57SOO1O1N2NCCCCC3CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s5s7;;s12;s12;s12;s1s11;s2s3s12;s1s5;s13;s14;s4s6s15;s18;s6;s22;s24;s23s25;s23;s25;s27s28;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s6;s22;s2;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7271.inp" -scrdir="/scratch/" chk=000071350.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 000071350 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 26 27 27 28 28 29 16 18 17 52 17 21 11 18 21 23 50 8 9 11 30 10 31 32 10 33 34 35 36 16 13 14 15 17 19 37 38 20 39 40 21 41 42 43 22 44 45 46 47 48 49 24 51 26 27 25 53 26 28 54 29 55 29 56 57 1.715 1.7161 1.3581 0.9809 1.2241 1.225 1.3813 1.3145 1.3941 1.4152 1.0178 1.5429 1.5428 1.5322 1.0987 1.5429 1.0936 1.0966 1.5429 1.0965 1.0935 1.0961 1.0926 1.3793 1.5589 1.5588 1.5542 1.5415 1.525 1.0956 1.0981 1.5252 1.0983 1.0951 1.5284 1.0983 1.0985 1.0809 1.4337 1.0938 1.0937 1.0952 1.0936 1.0952 1.0937 1.3549 1.0865 1.3948 1.3949 1.4545 1.0882 1.3949 1.3948 1.0884 1.3949 1.0807 1.3948 1.0857 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 11 21 21 23 8 8 8 9 9 11 7 7 7 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 5 5 7 13 13 13 14 14 15 12 12 12 19 19 37 12 12 12 20 20 39 12 12 12 21 21 41 1 1 11 2 2 3 1 1 5 13 13 13 44 44 45 14 14 14 47 47 48 4 4 6 18 18 24 6 6 26 22 22 25 24 24 26 23 23 25 23 23 29 25 25 29 27 27 28 1 2 5 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 52 18 23 50 50 9 11 30 11 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 7 16 16 14 15 17 15 17 17 19 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 11 43 43 3 12 12 5 22 22 44 45 46 45 46 46 47 48 49 48 49 49 6 15 15 24 51 51 26 27 27 25 53 53 26 28 28 25 54 54 29 55 55 29 56 56 28 57 57 89.1842 111.8666 108.8546 127.6047 117.4431 114.9522 87.1677 114.6293 112.4044 114.6321 112.409 113.1248 87.157 115.6658 115.6696 115.2817 113.2521 108.6973 87.1624 115.6635 115.6608 113.2558 115.2847 108.6972 87.1635 113.7856 115.8658 113.7813 115.855 109.1481 121.7137 115.9125 122.3737 108.4641 112.1628 108.1258 112.2285 108.0678 107.634 115.3532 110.3098 109.5224 108.3561 107.4288 105.3663 115.3607 109.4095 110.6416 107.2939 108.449 105.1471 117.6092 109.768 109.5186 106.849 107.2078 105.1494 109.5937 121.4659 128.9405 122.4759 112.1229 125.4011 116.455 117.9232 125.6217 111.8661 111.5339 109.7275 108.6486 107.5793 107.3023 111.5069 109.7325 111.8824 107.3173 108.6516 107.5676 126.846 122.9731 110.1809 124.1489 116.099 119.7215 120.0295 119.9706 119.9999 124.9287 119.2961 115.7676 120.0357 119.9657 119.9986 120.001 119.6974 120.3015 119.9991 124.4101 115.5907 120.0042 122.8381 117.1399 119.9972 120.0324 119.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 18 18 16 16 52 52 18 18 11 11 23 23 50 50 21 21 50 50 9 9 9 11 11 11 30 30 30 8 8 8 11 11 11 30 30 30 8 8 9 9 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 7 7 14 14 14 15 15 15 17 17 17 13 13 13 15 15 15 17 17 17 13 13 13 14 14 14 17 17 17 13 13 14 14 15 15 12 12 12 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 12 12 41 41 42 42 1 1 5 5 18 18 51 51 6 6 27 27 6 6 26 26 22 22 53 53 24 24 28 28 24 24 26 26 23 23 55 55 25 25 56 56 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 16 16 18 18 17 17 11 11 18 18 21 21 21 21 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 11 43 5 22 3 12 7 16 1 22 4 15 4 15 26 27 26 27 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 5 16 5 16 5 16 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 43 1 43 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 21 41 42 21 41 42 21 41 42 2 3 2 3 2 3 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 4 6 4 6 4 6 24 51 24 51 25 53 25 53 25 54 25 54 29 55 29 55 26 28 26 28 23 54 23 54 29 56 29 56 28 57 28 57 27 57 27 57 0.0074 179.9922 0.0013 179.9972 -0.0238 -179.9614 -179.9791 0.0157 -0.0095 179.995 -0.083 179.9999 179.8871 -0.03 -179.8747 0.1066 0.1546 -179.8641 25.0868 141.865 -89.4122 140.9601 -102.2617 26.4611 -88.0202 28.758 157.4809 -25.0875 89.4174 -141.8709 -140.9582 -26.4533 102.2584 88.015 -157.4801 -28.7684 -49.3114 130.6942 49.3391 -130.6553 -179.9814 0.0242 -25.0853 89.7101 -142.5512 -142.2233 -27.4278 100.3108 91.7045 -153.5001 -25.7614 25.0871 -89.7125 142.5631 -91.699 153.5014 25.7769 142.2229 27.4233 -100.3012 -0.0148 -179.9982 179.9799 -0.0035 -176.9637 59.8779 -55.6541 58.5187 -64.6397 179.8283 -60.005 176.8366 61.3046 176.9987 55.9472 -59.4427 -58.5228 -179.5743 65.0359 60.0027 -61.0488 -176.4386 61.1858 -176.4337 -61.4708 -61.2192 61.1613 176.1243 179.9997 -57.6198 57.3431 -58.6994 121.3652 58.5151 -121.4203 179.9306 -0.0048 57.0964 -64.8254 176.4132 -178.7162 59.362 -59.3995 -65.3383 172.7399 53.9785 64.9781 -176.2555 -56.9397 -172.8306 -54.0642 65.2516 -59.7289 59.0375 178.3533 4.0323 -176.0468 -119.8289 60.0921 127.8592 -52.2198 179.9995 -2.0239 -0.0051 177.9716 178.7794 -0.1788 0.8717 -178.0865 179.9854 -0.092 0.0041 179.9266 -179.9854 -0.0678 -0.0041 179.9135 -160.0265 20.0038 18.9647 -161.0051 -179.9745 0.1034 -0.0047 -179.9268 179.9752 1.5522 0.0054 -178.4175 0.0047 179.6486 -179.9199 -0.276 -0.0054 -179.6495 178.5056 -1.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 342 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 18555 LenP2D= 55478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.94D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00159 0.00244 0.00282 0.00324 0.00350 0.00391 0.00476 0.00518 0.00883 0.01322 0.01375 0.01472 0.01593 0.01744 0.01909 0.01922 0.01979 0.02044 0.02074 0.02105 0.02145 0.02156 0.02157 0.02158 0.02169 0.02185 0.02238 0.02240 0.02249 0.02360 0.02479 0.02694 0.02944 0.03033 0.03330 0.03393 0.03714 0.03954 0.04043 0.04207 0.04651 0.04710 0.04743 0.04777 0.04812 0.04876 0.04943 0.05326 0.05348 0.05486 0.05628 0.05645 0.05674 0.06119 0.06233 0.06335 0.06359 0.06534 0.07336 0.07905 0.08261 0.08667 0.08797 0.09454 0.10444 0.11128 0.12376 0.12658 0.13080 0.14159 0.14492 0.15711 0.15863 0.15914 0.15979 0.16000 0.16001 0.16002 0.16002 0.16012 0.16034 0.16062 0.16066 0.16125 0.16382 0.18348 0.20482 0.20757 0.21709 0.21971 0.22097 0.22320 0.22763 0.23101 0.23665 0.23747 0.23901 0.24476 0.24517 0.24947 0.25058 0.25275 0.25688 0.25846 0.25987 0.26903 0.27446 0.27564 0.27747 0.27796 0.28322 0.29076 0.29282 0.29958 0.30028 0.30644 0.31698 0.33605 0.33797 0.33870 0.33881 0.33954 0.34004 0.34064 0.34075 0.34110 0.34222 0.34266 0.34329 0.34372 0.34406 0.34442 0.34468 0.34504 0.34658 0.34898 0.35016 0.35088 0.35223 0.35239 0.35337 0.35619 0.35905 0.37887 0.39779 0.40606 0.42227 0.42913 0.44716 0.44838 0.45816 0.46157 0.46453 0.46562 0.46675 0.47197 0.50699 0.51012 0.51963 0.54277 0.57563 0.59386 0.85893 0.92905 RFO step: Lambda=-1.63341337D-08. 1 2 3 0.00327355 0.00000527 0.00000000 0.00000209 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3.38123 3.51386 2.65015 1.88115 2.36927 2.39551 2.64877 2.51319 2.64328 2.69246 1.93428 2.98012 2.98042 2.83559 2.08795 2.96236 2.08327 2.08480 2.96244 2.08479 2.08330 2.08741 2.08240 2.63169 2.96716 2.96569 2.93680 2.90062 2.91675 2.08595 2.08925 2.91655 2.08885 2.08694 2.90298 2.09041 2.09326 2.05612 2.73856 2.09066 2.08900 2.08814 2.08909 2.08805 2.09088 2.59633 2.07124 2.67978 2.68409 2.77320 2.07637 2.68427 2.69672 2.07701 2.67208 2.06085 2.65742 2.06871 2.07044 1.51879 1.89941 1.97956 2.25314 2.01901 2.01080 1.53307 2.06649 1.92872 2.06530 1.92829 1.91371 1.55071 2.04064 1.92374 2.06199 1.95034 1.91196 1.55059 1.92411 2.04037 1.95077 2.06188 1.91176 1.54472 1.95483 2.04537 1.95408 2.04525 1.89992 2.08587 2.00187 2.19545 1.89019 1.96205 1.89664 1.96247 1.89322 1.85711 2.01782 1.86159 1.87444 1.92051 1.90365 1.88085 2.01399 1.87557 1.86650 1.90848 1.91905 1.87496 2.02566 1.90274 1.89753 1.90872 1.88725 1.83208 1.95353 2.09560 2.23406 2.10784 1.95609 2.21926 1.97103 2.08311 2.22904 1.95469 1.96087 1.91716 1.88497 1.87442 1.86763 1.95681 1.91959 1.95483 1.86941 1.88406 1.87528 2.14538 2.18007 1.95755 2.14529 2.02873 2.10917 2.04549 2.15016 2.08753 2.21131 2.03544 2.03644 2.06430 2.15654 2.06234 2.12303 2.08905 2.07110 2.07330 2.08736 2.12253 2.09534 2.09973 2.08811 2.12484 2.07135 2.08700 0.00008 3.14104 0.00009 -3.13876 -0.00092 -3.14113 -3.13886 0.00031 -0.00024 3.13833 -0.02795 3.09410 3.13852 -0.02262 -3.09654 0.04843 0.02027 -3.11795 0.31893 2.43531 -1.64980 2.43600 -1.73080 0.46728 -1.61987 0.49650 2.69458 -0.31892 1.65027 -2.43501 -2.43705 -0.46786 1.73004 1.62030 -2.69370 -0.49579 -0.90421 2.24010 0.91189 -2.22699 -3.13858 0.00573 -0.32081 1.65382 -2.41566 -2.41846 -0.44382 1.76988 1.62277 -2.68578 -0.47207 0.32078 -1.65457 2.41573 -1.62321 2.68464 0.47175 2.41799 0.44265 -1.77023 -0.00023 -3.14113 3.13876 -0.00214 -3.05421 1.08765 -0.92490 1.05001 -1.09132 -3.10387 -1.00088 3.14098 1.12843 3.12852 0.99467 -1.01403 -0.97595 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0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00003 -0.00004 -0.00003 -0.00036 -0.00054 -0.00014 -0.00032 0.00006 0.00000 -0.00016 -0.00021 0.00015 0.00015 0.00016 0.00014 0.00014 0.00014 0.00016 0.00016 0.00016 -0.00015 -0.00015 -0.00015 -0.00013 -0.00014 -0.00013 -0.00016 -0.00017 -0.00016 -0.00010 -0.00017 -0.00013 -0.00019 -0.00011 -0.00017 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 0.00015 0.00018 0.00017 0.00016 0.00019 0.00018 0.00015 0.00018 0.00017 -0.00001 -0.00003 0.00005 0.00003 0.00014 0.00020 0.00014 0.00019 0.00025 0.00019 0.00010 0.00016 0.00010 -0.00012 -0.00017 -0.00009 -0.00011 -0.00016 -0.00008 -0.00007 -0.00012 -0.00003 0.00079 0.00093 0.00098 0.00085 0.00099 0.00103 0.00083 0.00098 0.00102 -0.00014 -0.00022 -0.00022 -0.00030 -0.00023 -0.00031 -0.00017 -0.00022 -0.00019 -0.00021 -0.00027 -0.00024 -0.00015 -0.00021 -0.00017 -0.00020 -0.00020 -0.00023 -0.00015 -0.00016 -0.00018 -0.00023 -0.00024 -0.00026 -0.00355 -0.00337 -0.00360 -0.00342 -0.00367 -0.00349 -0.00016 -0.00016 -0.00017 -0.00018 -0.00004 -0.00002 -0.00003 -0.00001 -0.00007 -0.00006 -0.00001 -0.00001 0.00010 0.00013 0.00005 0.00008 0.00036 0.00036 0.00034 0.00034 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00006 0.00004 0.00006 -0.00004 -0.00004 -0.00007 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 3.38124 3.51390 2.65021 1.88114 2.36924 2.39549 2.64878 2.51315 2.64326 2.69246 1.93428 2.98010 2.98040 2.83557 2.08794 2.96234 2.08327 2.08481 2.96242 2.08479 2.08330 2.08741 2.08241 2.63165 2.96717 2.96567 2.93680 2.90056 2.91675 2.08594 2.08924 2.91658 2.08885 2.08694 2.90294 2.09040 2.09327 2.05612 2.73855 2.09066 2.08900 2.08814 2.08908 2.08805 2.09087 2.59632 2.07123 2.67976 2.68408 2.77321 2.07636 2.68425 2.69670 2.07701 2.67207 2.06085 2.65743 2.06870 2.07043 1.51876 1.89936 1.97956 2.25314 2.01901 2.01079 1.53305 2.06649 1.92871 2.06530 1.92829 1.91373 1.55069 2.04065 1.92375 2.06201 1.95034 1.91195 1.55056 1.92411 2.04038 1.95078 2.06189 1.91175 1.54470 1.95482 2.04539 1.95407 2.04527 1.89993 2.08585 2.00187 2.19546 1.89013 1.96211 1.89662 1.96244 1.89322 1.85717 2.01782 1.86157 1.87442 1.92047 1.90366 1.88092 2.01404 1.87558 1.86649 1.90849 1.91905 1.87489 2.02563 1.90271 1.89752 1.90886 1.88713 1.83213 1.95354 2.09556 2.23409 2.10785 1.95605 2.21928 1.97104 2.08305 2.22909 1.95473 1.96084 1.91713 1.88501 1.87440 1.86764 1.95686 1.91958 1.95482 1.86939 1.88407 1.87527 2.14542 2.18002 1.95756 2.14529 2.02872 2.10918 2.04548 2.15017 2.08753 2.21132 2.03544 2.03642 2.06430 2.15654 2.06234 2.12303 2.08905 2.07110 2.07330 2.08739 2.12250 2.09534 2.09975 2.08809 2.12483 2.07135 2.08700 0.00007 3.14105 0.00012 -3.13874 -0.00088 -3.14117 -3.13888 0.00034 -0.00028 3.13830 -0.02831 3.09356 3.13838 -0.02294 -3.09649 0.04843 0.02011 -3.11816 0.31908 2.43546 -1.64964 2.43614 -1.73067 0.46742 -1.61972 0.49666 2.69475 -0.31907 1.65012 -2.43516 -2.43718 -0.46799 1.72991 1.62013 -2.69386 -0.49596 -0.90431 2.23994 0.91175 -2.22718 -3.13869 0.00556 -0.32096 1.65365 -2.41582 -2.41861 -0.44400 1.76972 1.62263 -2.68595 -0.47223 0.32093 -1.65439 2.41590 -1.62305 2.68482 0.47193 2.41815 0.44283 -1.77007 -0.00024 -3.14116 3.13881 -0.00211 -3.05407 1.08785 -0.92476 1.05020 -1.09107 -3.10368 -1.00078 3.14114 1.12853 3.12840 0.99450 -1.01412 -0.97606 -3.10996 1.16460 1.07294 -1.06097 -3.06959 1.16236 -2.95678 -0.96863 -0.97627 1.18777 -3.10726 -3.04656 -0.88252 1.10563 -1.00607 2.13693 1.04525 -2.09493 -3.12274 0.02026 1.01916 -1.10610 3.10041 3.12890 1.00365 -1.07304 -1.09446 3.06347 0.98679 1.10737 -3.09785 -1.01382 -3.05960 -0.98164 1.10239 -1.00506 1.07290 -3.12625 -0.25956 2.90222 -2.42041 0.74137 1.87692 -1.24449 -3.13851 0.00357 0.00627 -3.13484 -3.13571 0.00434 0.00538 -3.13776 -3.13758 0.00539 0.00082 -3.13940 3.13781 -0.00495 -0.00038 3.14004 -3.12690 0.01845 0.01624 -3.12159 -3.13848 0.00175 -0.00045 3.13978 3.13749 -0.00114 -0.00034 -3.13897 -0.00042 3.14102 -3.14081 0.00062 0.00078 -3.14065 3.13943 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.016888 0.003274 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.137574e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 26 27 27 28 28 29 16 18 17 52 17 21 11 18 21 23 50 8 9 11 30 10 31 32 10 33 34 35 36 16 13 14 15 17 19 37 38 20 39 40 21 41 42 43 22 44 45 46 47 48 49 24 51 26 27 25 53 26 28 54 29 55 29 56 57 1.7893 1.8595 1.4024 0.9955 1.2538 1.2676 1.4017 1.3299 1.3988 1.4248 1.0236 1.577 1.5772 1.5005 1.1049 1.5676 1.1024 1.1032 1.5677 1.1032 1.1024 1.1046 1.102 1.3926 1.5702 1.5694 1.5541 1.5349 1.5435 1.1038 1.1056 1.5434 1.1054 1.1044 1.5362 1.1062 1.1077 1.088 1.4492 1.1063 1.1055 1.105 1.1055 1.1049 1.1064 1.3739 1.0961 1.4181 1.4204 1.4675 1.0988 1.4205 1.427 1.0991 1.414 1.0906 1.4062 1.0947 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 11 21 21 23 8 8 8 9 9 11 7 7 7 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 5 5 7 13 13 13 14 14 15 12 12 12 19 19 37 12 12 12 20 20 39 12 12 12 21 21 41 1 1 11 2 2 3 1 1 5 13 13 13 44 44 45 14 14 14 47 47 48 4 4 6 18 18 24 6 6 26 22 22 25 24 24 26 23 23 25 23 23 29 25 25 29 27 27 28 1 2 5 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 52 18 23 50 50 9 11 30 11 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 7 16 16 14 15 17 15 17 17 19 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 11 43 43 3 12 12 5 22 22 44 45 46 45 46 46 47 48 49 48 49 49 6 15 15 24 51 51 26 27 27 25 53 53 26 28 28 25 54 54 29 55 55 29 56 56 28 57 57 87.02 108.828 113.4206 129.0952 115.6806 115.2105 87.8386 118.4012 110.5074 118.333 110.483 109.6478 88.8493 116.9201 110.2225 118.1436 111.746 109.5474 88.842 110.2433 116.9045 111.771 118.1369 109.5358 88.5062 112.0038 117.1912 111.9606 117.1842 108.8576 119.5114 114.6986 125.7898 108.2998 112.4172 108.6696 112.4413 108.4735 106.4047 115.6125 106.6612 107.3975 110.0369 109.071 107.765 115.3929 107.4625 106.9425 109.3477 109.9532 107.4275 116.0618 109.0187 108.7203 109.3613 108.1316 104.9704 111.9288 120.0691 128.0021 120.7701 112.0757 127.1542 112.932 119.3532 127.7146 111.9956 112.3496 109.8453 108.001 107.3961 107.0075 112.1169 109.9842 112.0036 107.1094 107.9488 107.4454 122.9214 124.9087 112.1596 122.916 116.2377 120.8463 117.1981 123.1953 119.6064 126.6987 116.6221 116.6792 118.2757 123.5608 118.1632 121.6407 119.694 118.6652 118.7912 119.5969 121.6119 120.0541 120.3059 119.6398 121.7444 118.6796 119.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 18 18 16 16 52 52 18 18 11 11 23 23 50 50 21 21 50 50 9 9 9 11 11 11 30 30 30 8 8 8 11 11 11 30 30 30 8 8 9 9 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 7 7 14 14 14 15 15 15 17 17 17 13 13 13 15 15 15 17 17 17 13 13 13 14 14 14 17 17 17 13 13 14 14 15 15 12 12 12 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 12 12 41 41 42 42 1 1 5 5 18 18 51 51 6 6 27 27 6 6 26 26 22 22 53 53 24 24 28 28 24 24 26 26 23 23 55 55 25 25 56 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 16 16 18 18 17 17 11 11 18 18 21 21 21 21 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 11 43 5 22 3 12 7 16 1 22 4 15 4 15 26 27 26 27 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 5 16 5 16 5 16 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 43 1 43 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 21 41 42 21 41 42 21 41 42 2 3 2 3 2 3 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 4 6 4 6 4 6 24 51 24 51 25 53 25 53 25 54 25 54 29 55 29 55 26 28 26 28 23 54 23 54 29 56 29 56 28 57 28 57 27 57 27 0.0046 179.9682 0.0051 -179.8376 -0.0528 -179.9734 -179.8434 0.0177 -0.0136 179.8131 -1.6015 177.2786 179.824 -1.2959 -177.4188 2.7747 1.1612 -178.6453 18.2733 139.5327 -94.5265 139.5727 -99.1678 26.773 -92.812 28.4475 154.3883 -18.2728 94.5537 -139.5158 -139.6328 -26.8063 99.1242 92.8361 -154.3374 -28.4069 -51.8072 128.3484 52.2472 -127.5972 -179.8273 0.3282 -18.381 94.7571 -138.4069 -138.5674 -25.4292 101.4068 92.9781 -153.8838 -27.0477 18.3792 -94.7997 138.4113 -93.0029 153.8183 27.0293 138.5409 25.3621 -101.427 -0.0133 -179.9733 179.8377 -0.1224 -174.9932 62.3176 -52.993 60.1613 -62.5278 -177.8385 -57.346 179.9648 64.6542 179.2511 56.9904 -58.0999 -55.9177 -178.1785 66.7313 61.4785 -60.7823 -175.8725 66.5534 -169.4643 -55.554 -55.9848 67.9974 -178.0923 -174.603 -50.6207 63.2896 -57.6358 122.4498 59.901 -120.0134 -178.9068 1.1788 58.4032 -63.362 177.6512 179.2852 57.5201 -61.4668 -62.6991 175.5358 56.5489 63.4593 -177.4822 -58.0745 -175.2936 -56.2351 63.1726 -57.5721 61.4863 -179.106 -14.6682 166.4781 -138.473 42.6733 107.7499 -71.1038 -179.8143 0.2138 0.3688 -179.6031 -179.6608 0.2495 0.3099 -179.7798 -179.7661 0.3123 0.0476 -179.874 179.7776 -0.2914 -0.0244 179.9066 -179.1788 1.0369 0.9109 -178.8733 -179.8201 0.1022 -0.0241 179.8982 179.7625 -0.0683 -0.022 -179.8528 -0.0217 179.9693 -179.9512 0.0398 0.0453 -179.9456 179.8772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3226999999997 AuxInfo=1/0/N:19,20,13,14,29,10,28,8,9,27,24,22,26,15,16,25,7,23,11,21,18,17,12,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:5.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.2,26.1,28.1/rA:57SOO1O1N2NCCCCC3CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s5s7;;s12;s12;s12;s1s11;s2s3s12;s1s5;s13;s14;s4s6s15;s18;s6;s22;s24;s23s25;s23;s25;s27s28;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s6;s22;s2;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2995805 0.0406388 0.0374873 -13.99932 -10.03433 -10.01254 -9.95785 -9.95578 -9.93687 -9.93193 -9.92250 -9.91832 -9.91219 -9.91014 -9.90893 -9.90843 -9.90643 -9.90335 -9.89933 -9.89537 -9.88783 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-0.13296 0.79171 -1.15365 -0.02357 -0.28832 0.73802 -0.00451 0.00018 -0.03113 -0.04592 -0.01436 -0.00606 0.00283 -0.01064 0.01950 0.02093 -0.00576 0.04599 -0.12830 -0.00053 -0.00010 0.00905 -0.02211 -0.03144 -0.00118 0.02359 0.01653 0.00328 0.00839 -0.00158 0.02337 0.01788 0.07763 -0.03872 0.01188 -0.00422 0.00106 0.02649 -0.00933 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.4758 -1.0269 0.1970 1.1488 -146.9756 -178.1277 -183.0846 8.1561 1.5452 0.8703 22.4204 -8.7318 -13.6886 8.1561 1.5452 0.8703 -58.6250 27.1190 -10.7114 -15.4538 -105.3104 24.7811 -62.2976 -11.9463 -11.5206 -3.5621 -27211.3823 -3728.9446 -1154.1948 586.3054 18.1608 -129.8512 -53.1978 -68.1213 -41.3046 -5671.6324 -5474.8409 -848.7930 9.6245 -7.0328 -68.7306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3226999999997 AuxInfo=1/0/N:19,20,13,14,29,10,28,8,9,27,24,22,26,15,16,25,7,23,11,21,18,17,12,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:5.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.2,26.1,28.1/rA:57SOO1O1N2NCCCCC3CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s5s7;;s12;s12;s12;s1s11;s2s3s12;s1s5;s13;s14;s4s6s15;s18;s6;s22;s24;s23s25;s23;s25;s27s28;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s6;s22;s2;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2665364 0.0417519 0.0377341 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= 328 328 328 328 328 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 18591 LenP2D= 55328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.32D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1624.01544978894 -1623.93247895034 0.082970838595 -1624.51611548196 -0.583636531621 -1624.50691397118 0.009201510782 -1624.71759138069 -0.210677409508 -1624.75262118539 -0.035029804703 -1624.75564553945 -0.003024354060 -1624.75593133768 -0.000285798222 -1624.75599789874 -0.000066561066 -1624.75616217618 -0.000164277442 -1624.75617078556 -0.000008609373 -1624.75616491781 0.000005867747 -1624.75617531588 -0.000010398067 -1624.75617561842 -0.000000302544 -1624.75617562584 -0.000000007415 -1624.75617562631 -0.000000000477 -1624.75617562630 0.000000000008 -1624.75617562637 -0.000000000065 -1624.75617563 18 1.619520838262e+03 -9.086062186434e+03 3.200962917396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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. 1.87198671e-01 -4.04030070e-01 7.75121568e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018838777 0.063111103 0.013461819 -0.026439023 0.012487689 -0.003681133 0.020987369 -0.039978169 0.008246993 -0.012934029 0.054066290 -0.007557930 0.007078670 -0.022946789 -0.003123345 0.008724369 0.003389500 -0.000488084 -0.036761289 0.037195941 0.001683903 0.014672146 -0.016158702 0.020905743 0.020105056 -0.009028048 -0.020746028 -0.018769126 -0.015858243 -0.005205205 0.036206307 -0.033553366 -0.000921308 0.000049956 0.008413559 -0.001219310 -0.003976622 0.002317275 -0.003277550 -0.005828579 0.003234497 0.002327114 -0.003641540 -0.005236456 0.000135591 0.021078517 -0.012835110 0.000532069 0.012319564 0.035730435 -0.005655603 -0.048194909 -0.000665132 -0.007436288 0.001687812 -0.000380456 -0.001899274 0.001754230 0.000369232 0.001900109 0.002286620 -0.052318844 0.006318110 -0.000846346 0.003927610 0.000825231 -0.019371225 -0.003405991 0.001286562 -0.006873063 -0.009904276 -0.001138276 0.019990843 -0.003612201 0.001072997 -0.003942033 -0.011518520 -0.000802024 -0.006030831 0.026051441 -0.003300734 -0.004790361 0.023981726 -0.002957608 0.006657295 0.000406107 0.000443165 0.000962414 0.002578357 0.000563588 0.000987937 -0.000401613 0.008474332 -0.002417353 0.005432394 -0.003939159 -0.003576174 0.003925288 0.004744591 0.003117471 0.002365925 -0.007588533 0.004819647 -0.000087268 0.000614814 -0.002587840 -0.007515311 -0.001637279 0.005104034 0.005215332 0.004807205 -0.005692611 -0.000736806 0.005037860 -0.005359309 -0.002890561 -0.004936464 0.006206745 0.002877736 -0.005801082 -0.001376293 -0.004461233 0.004953973 -0.000857901 -0.005820027 -0.002723126 0.003492770 -0.001115072 0.000287459 -0.001760479 -0.008006246 -0.000188689 0.007329549 -0.001941399 -0.002097547 -0.001935941 0.001755903 -0.005872284 0.007019773 -0.000864064 0.003387090 -0.002446686 0.003656489 0.004586244 -0.001946923 -0.007522826 0.002803953 -0.002779583 -0.004813510 0.000603305 -0.000827036 0.006859452 0.001248508 -0.003180997 -0.011031577 0.001869138 0.004652256 -0.006785672 0.001012414 0.002731076 -0.006184106 0.000823684 -0.009872153 -0.006777153 0.000861877 0.008034814 -0.000443632 -0.000646537 -0.001879761 0.005449098 -0.000979042 0.063111103 0.013359879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1624.79324316242 -1624.79327325859 -0.000030096174 -1624.79327318098 0.000000077612 -1624.79327342251 -0.000000241536 -1624.79327342950 -0.000000006988 -1624.79327344106 -0.000000011556 -1624.79327344130 -0.000000000246 -1624.79327344132 -0.000000000012 -1624.79327344139 -0.000000000070 -1624.79327344 9 1.617641338005e+03 -9.023883610403e+03 3.170946157315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120817 -18.814217 -18.771324 -18.749159 -14.052360 -14.005154 -10.038170 -10.018409 -9.971589 -9.964453 -9.943988 -9.938093 -9.932789 -9.929609 -9.923350 -9.919902 -9.918649 -9.918198 -9.913985 -9.911041 -9.910074 -9.907685 -9.895427 -9.892950 -9.890300 -9.890286 -9.890029 -9.886148 -9.884511 -7.722185 -5.743526 -5.739537 -5.734295 -1.021187 -0.962328 -0.939277 -0.888787 -0.873254 -0.787974 -0.767684 -0.764915 -0.738921 -0.729867 -0.701854 -0.696142 -0.681041 -0.666740 -0.657415 -0.631108 -0.604146 -0.586523 -0.585918 -0.576324 -0.570065 -0.559786 -0.539533 -0.533914 -0.519667 -0.512594 -0.497556 -0.482947 -0.463348 -0.456426 -0.448483 -0.444008 -0.437619 -0.427131 -0.423302 -0.419918 -0.414755 -0.413712 -0.406305 -0.391290 -0.388660 -0.383163 -0.380526 -0.375950 -0.364340 -0.361036 -0.359282 -0.353099 -0.352181 -0.351144 -0.350377 -0.345242 -0.340281 -0.334687 -0.333594 -0.329517 -0.325805 -0.319550 -0.311084 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1.285675 1.275959 1.315473 1.241105 1.056857 1.325386 1.534923 1.907595 1.319490 1.271364 1.496971 1.407935 1.335875 1.243651 1.381185 1.132263 1.806069 1.467428 1.583544 1.114889 1.302443 1.351695 1.284534 1.678593 1.852919 1.010775 1.417781 1.206285 1.560882 1.209018 1.380899 1.193095 1.353395 1.243685 1.425458 1.331298 1.483252 2.087233 1.222778 1.434598 1.450677 1.398871 1.508282 2.383073 1.365025 1.950603 2.374150 1.560666 1.401189 1.558722 1.894815 2.179400 1.581749 1.719408 2.018747 1.768754 1.478751 1.321787 1.740277 2.285634 1.103232 1.162166 1.365147 1.317046 1.213221 1.156709 1.594752 1.122275 1.172503 1.238737 1.313616 1.622244 1.419993 1.539414 1.292466 1.489173 1.330523 1.296130 1.209097 1.351871 1.183731 1.205202 1.272252 1.536012 1.311543 1.324967 1.122621 1.687251 1.492294 1.162198 1.239095 1.081704 1.546347 1.347690 1.377395 1.296599 1.450475 1.553603 1.647326 1.294409 1.438004 1.349290 1.605374 1.534543 1.350761 1.402901 1.293073 1.203141 1.811716 1.353635 1.435876 1.295204 1.247449 1.250178 1.448284 1.382250 1.616735 1.342662 1.650727 1.465228 1.638484 1.481989 1.569173 1.385631 2.161853 1.521271 1.895843 1.532401 1.522577 1.919097 1.675035 1.776965 2.002081 1.249905 1.866384 2.048882 2.078492 1.871987 1.688423 1.753678 1.708533 2.023546 2.053151 1.940112 2.454184 2.569163 2.202663 1.818706 2.060669 2.304589 1.832578 2.290507 2.457861 1.957168 1.874015 2.064343 1.916028 2.371228 1.673036 2.027313 2.353827 1.949382 2.944009 2.262740 2.603666 2.372511 1.745379 1.915745 2.878644 2.147297 1.806745 2.218647 2.593913 2.392310 2.179709 2.394698 2.309012 2.456514 2.255595 2.079800 2.711234 2.294261 2.362610 2.161556 2.320352 2.253584 2.315621 2.677524 2.565695 2.430286 2.320609 2.481503 2.460904 2.421957 2.071032 2.375493 2.680858 2.818409 2.736498 2.901892 2.690033 2.696367 2.718817 2.731899 2.952738 2.890517 2.738393 2.920267 2.983816 2.946377 3.066570 2.858772 3.038670 2.935057 2.946529 2.944215 2.813162 3.008814 2.882211 2.831053 2.802367 2.861574 2.865056 2.858697 2.720088 2.939212 2.943727 2.665644 2.696430 2.711611 2.646876 2.790061 2.737923 2.603477 2.807907 2.790606 2.751592 2.524590 2.782441 2.748131 2.588492 2.728334 2.889850 2.924710 3.119125 2.771985 2.790774 2.835251 2.725465 2.858273 3.099256 3.106279 3.108988 3.489832 3.633977 3.113076 3.183138 4.801788 5.214082 5.148358 13.840036 13.892233 13.866989 29.781815 57.409977 57.407264 57.408498 57.408785 57.402674 57.410799 57.413222 57.406434 57.406431 57.398980 57.410819 57.408843 57.400201 57.399816 57.393176 57.384743 57.386392 57.379933 57.389973 57.372449 57.395823 57.395015 57.380962 80.071535 80.069364 105.852001 105.840061 105.844042 495.270574 1.617641338005D+03 PT36535.200S Thu Jun 8 17:27:19 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74103 1.22737 0.97737 1.00706 1.09169 0.81690 1.79296 1.80094 1.80474 0.21069 0.20913 0.20948 0.64191 0.74904 0.78587 0.27338 0.49619 0.79549 1.13227 0.85943 0.94917 0.87455 1.05792 1.15789 1.26476 0.25329 0.35122 0.50386 1.13247 0.85920 0.97299 0.83966 1.25016 1.13441 1.01897 0.39331 0.24802 0.36285 1.13242 0.85924 0.96840 0.85053 1.27894 1.11357 1.02315 0.39555 0.23046 0.36895 1.15971 0.83029 0.88527 0.74453 1.01277 1.03439 0.90040 0.08926 0.08785 0.27433 1.15912 0.83109 0.82067 0.76081 0.97609 0.98922 1.16674 0.09392 0.18742 0.48300 1.17430 0.81399 0.72450 0.67398 0.91241 0.85359 0.86562 0.11246 0.07401 0.05574 1.17428 0.81421 0.72834 0.63226 0.92810 0.84381 0.89422 0.20298 0.09796 0.18494 1.17428 0.81421 0.72832 0.63258 0.93695 0.84556 0.88378 0.25141 0.08363 0.15030 1.17428 0.81428 0.72898 0.60261 0.92755 0.88916 0.84907 0.24675 0.13755 0.09096 1.17442 0.81399 0.77286 0.30986 0.84466 0.92970 0.79433 -0.10308 -0.17043 0.20209 1.17437 0.81390 0.72671 0.53778 0.85013 0.84324 0.88718 -0.04032 -0.08022 -0.04313 1.17425 0.81418 0.72125 0.65032 0.93031 0.91323 0.83367 0.17631 0.17341 0.05187 1.17425 0.81418 0.72115 0.65086 0.92684 0.90378 0.84723 0.17231 0.18522 0.04237 1.17419 0.81403 0.71428 0.74630 0.87282 0.89241 0.93851 0.15761 0.16549 0.26394 1.17428 0.81403 0.74793 0.71031 0.95301 0.85506 0.86271 0.26609 0.09398 0.31695 1.17460 0.81378 0.80557 0.25551 0.80359 0.93126 0.71699 0.08550 0.13202 0.20580 1.17432 0.81385 0.76436 0.57226 0.93492 0.86942 0.83225 0.01668 0.10441 0.25780 1.17419 0.81431 0.72345 0.69139 0.92222 0.91028 0.89724 0.22659 0.19707 0.17449 1.17419 0.81431 0.72352 0.69124 0.92440 0.92331 0.88187 0.23218 0.22213 0.14491 1.17448 0.81401 0.78551 0.26149 0.86436 0.90113 0.73732 0.05954 0.03253 0.15319 1.17430 0.81391 0.74907 0.52115 0.91189 0.93959 0.79613 -0.04135 0.10595 0.22629 1.17433 0.81398 0.76587 0.27263 0.87765 0.91106 0.81203 -0.11472 -0.17230 0.18689 1.17436 0.81389 0.75693 0.54370 0.91920 0.95161 0.75069 0.02244 0.16638 0.21842 1.17431 0.81388 0.76056 0.36383 0.92656 0.92924 0.77893 -0.20473 -0.30007 0.18966 1.17425 0.81396 0.74186 0.57815 0.92113 0.93379 0.80930 0.16636 0.25122 0.26310 1.17428 0.81402 0.75124 0.54609 0.97744 0.90715 0.77109 0.13745 0.05958 0.22801 1.17431 0.81399 0.74973 0.54289 0.94251 0.92272 0.78020 0.16098 0.09958 0.23741 1.17438 0.81401 0.75337 0.54132 0.92876 0.94521 0.74889 -0.03836 0.15291 0.24290 0.51927 0.22669 0.52193 0.24974 0.51337 0.23504 0.51334 0.23432 0.52193 0.24971 0.51782 0.26183 0.52188 0.24705 0.51419 0.22672 0.51604 0.25926 0.51614 0.26068 0.51355 0.22161 0.51139 0.21514 0.51211 0.22262 0.50937 0.20380 0.51721 0.25570 0.51747 0.26389 0.51431 0.26219 0.51745 0.26296 0.51432 0.26255 0.51733 0.25648 0.49945 0.18027 0.52082 0.24218 0.47776 0.14356 0.51712 0.21957 0.51902 0.24216 0.51097 0.17540 0.52173 0.24302 0.52061 0.24637 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 S O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.368760 -0.404340 -0.212039 -0.221207 -0.018801 -0.468084 -0.260593 -0.501122 -0.501025 -0.461183 0.431597 0.330372 -0.438785 -0.438184 -0.739582 -0.794342 0.075384 -0.340281 -0.731222 -0.732074 0.216448 -0.196925 0.472578 -0.317614 0.567834 -0.653119 -0.366341 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74108 1.22729 0.97847 1.00691 1.09142 0.85288 1.79167 1.79777 1.80549 0.21135 0.21027 0.20999 0.61867 0.69909 0.78573 0.35309 0.51138 0.85304 1.13236 0.85935 0.95258 0.89567 1.06210 1.12130 1.26197 0.29345 0.33286 0.51068 1.13253 0.85915 0.97552 0.85530 1.22803 1.12981 1.01972 0.39263 0.26182 0.37783 1.13250 0.85919 0.96979 0.87109 1.26718 1.09229 1.02473 0.40847 0.25120 0.38382 1.15972 0.83033 0.88252 0.75089 1.03043 1.01669 0.88661 0.15292 0.06422 0.28798 1.15915 0.83108 0.82242 0.76442 0.97519 0.98214 1.16056 0.10515 0.18669 0.48305 1.17432 0.81400 0.72286 0.66679 0.91663 0.85047 0.85255 0.11319 0.06739 0.07057 1.17435 0.81423 0.72864 0.63939 0.91803 0.83627 0.88159 0.20394 0.10749 0.18295 1.17435 0.81423 0.72867 0.63939 0.92027 0.83558 0.87989 0.21575 0.11160 0.16713 1.17433 0.81431 0.72833 0.61288 0.92642 0.88171 0.83154 0.25250 0.11866 0.09030 1.17445 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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 S O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.254400 -0.422326 -0.232339 -0.260265 -0.062322 -0.469853 -0.248775 -0.486874 -0.486864 -0.430970 0.458743 0.301753 -0.400793 -0.411792 -0.704900 -0.762617 0.092530 -0.250158 -0.727157 -0.725073 0.225292 -0.200718 0.469749 -0.313534 0.561365 -0.646491 -0.366087 -0.416568 -0.221062 0.236857 0.229359 0.238804 0.238887 0.229365 0.210348 0.223158 0.262215 0.216959 0.221803 0.253715 0.263112 0.272237 0.276174 0.225348 0.214920 0.223570 0.218147 0.222976 0.225334 0.318249 0.232915 0.377751 0.260256 0.225117 0.311244 0.227326 0.227562 0.00000 1.82063982e-01 -5.41742055e-01 1.38763090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4628 -1.3770 0.3527 1.4949 -156.2348 -177.9124 -184.0466 4.9885 -1.2596 -0.6457 16.4965 -5.1811 -11.3154 4.9885 -1.2596 -0.6457 -50.8696 14.7890 26.5662 -21.0978 -135.5701 26.0152 -73.9160 -24.4444 9.0776 0.2725 -27399.6196 -4257.8935 -1129.1016 64.4882 -219.2643 -341.3117 77.2723 -224.1895 121.6793 -5609.4998 -5351.4046 -957.2872 -9.7585 -111.3227 -149.8336 0 -1624.7932734 2.881E-9 5.848E-6 12.2647292,-3.8520308,-8.4126984,3.7088431,-0.9365009,-0.4800386 C01 [X(C23H28N2O3S1)] 0.182064 -0.5417421 0.1387631 @ -0.000004730 0.000005750 0.000001696 -0.000027157 0.000004297 0.000003031 -0.000003999 0.000009550 -0.000003905 0.000007556 -0.000010465 0.000003511 -0.000007492 0.000008894 0.000003519 -0.000002923 -0.000001257 -0.000002450 0.000008760 -0.000003767 0.000002715 -0.000008437 0.000002077 -0.000007861 -0.000010424 0.000001988 0.000006298 0.000010173 0.000004145 0.000001132 0.000013510 0.000006214 -0.000003779 0.000015882 -0.000009266 -0.000003900 -0.000017489 0.000010369 0.000006029 0.000000130 -0.000002748 -0.000000860 -0.000000706 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0.000002923 -0.000004359 0.000002013 0.000000691 -0.000000024 0.000003726 -0.000000249 -0.000004316 0.000000093 -0.000002100 0.000001153 0.000001468 0.000004508 -0.000002053 0.000000628 0.000001556 -0.000008697 0.000003720 0.000006768 0.000000567 0.000001798 0.000000088 -0.000000499 0.000002286 0.000000850 0.000000624 -0.000000830 -0.000003949 0.000001769 -0.000001217 -0.000000459 0.000005321 0.000003380 0.000001094 0.000000086 0.000000573 -0.000002287 0.000000420 0.000000051 0.000000789 0.000001078 0.000002299 0.000004309 -0.000002436 -0.000000007 -0.000001446 -0.000000448 -0.000001086 -0.000001884 384.3226999999997 AuxInfo=1/0/N:19,20,13,14,29,10,28,8,9,27,24,22,26,15,16,25,7,23,11,21,18,17,12,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:5.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.2,26.1,28.1/rA:57SOO1O1N2NCCCCC3CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s5s7;;s12;s12;s12;s1s11;s2s3s12;s1s5;s13;s14;s4s6s15;s18;s6;s22;s24;s23s25;s23;s25;s27s28;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s6;s22;s2;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000071350 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H28N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.3226999999997 0 1 AuxInfo=1/0/N:19,20,13,14,29,10,28,8,9,27,24,22,26,15,16,25,7,23,11,21,18,17,12,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:5.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.2,26.1,28.1/rA:57SOO1O1N2NCCCCC3CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s5s7;;s12;s12;s12;s1s11;s2s3s12;s1s5;s13;s14;s4s6s15;s18;s6;s22;s24;s23s25;s23;s25;s27s28;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s6;s22;s2;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30804.inp" -scrdir="/scratch/" chk=000071350-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 000071350 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000117 0.000035 0.083774 0.022836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.460062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2610.5028474256 354 820 354 110 110 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 57 57 57 1.00e+00 60 F C23H28N2O3S 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 0 384.3226999999997 AuxInfo=1/0/N:19,20,13,14,29,10,28,8,9,27,24,22,26,15,16,25,7,23,11,21,18,17,12,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:5.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.2,26.1,28.1/rA:57SOO1O1N2NCCCCC3CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s5s7;;s12;s12;s12;s1s11;s2s3s12;s1s5;s13;s14;s4s6s15;s18;s6;s22;s24;s23s25;s23;s25;s27s28;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s6;s22;s2;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2665364 0.0417519 0.0377341 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= 27495 NPrTT= 138242 LenC2= 18591 LenP2D= 55328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.32D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1624.08773929824 -1623.87418449183 0.213554806414 -1624.50718556289 -0.633001071061 -1624.52072717804 -0.013541615157 -1624.77350362797 -0.252776449928 -1624.78840744090 -0.014903812931 -1624.79252824373 -0.004120802829 -1624.79284620698 -0.000317963252 -1624.79292263640 -0.000076429414 -1624.79292889343 -0.000006257030 -1624.79323041134 -0.000301517916 -1624.79324223919 -0.000011827849 -1624.79323676177 0.000005477427 -1624.79324297431 -0.000006212540 -1624.79324319815 -0.000000223842 -1624.79324320316 -0.000000005011 -1624.79324320349 -0.000000000328 -1624.79324320354 -0.000000000052 -1624.79324320358 -0.000000000035 -1624.79324320 19 1.617641428006e+03 -9.023883679460e+03 3.170946160825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523168 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= 550000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.72D+03 3.41D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 4.56D+02 3.22D+00. 171 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.66D+00 1.46D-01. 171 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.65D-03 5.71D-03. 111 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D-07 4.02D-05. 13 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.82D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 3.64D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 810 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 544.313 -19.826 312.299 -5.281 -2.353 178.133 978.799 -42.604 611.372 -9.119 -9.249 268.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9111.600S Thu Jun 8 18:05:30 2017 -88.12082 -18.81422 -18.77133 -18.74915 -14.05236 -14.00515 -10.03817 -10.01841 -9.97159 -9.96445 -9.94398 -9.93809 -9.93279 -9.92961 -9.92335 -9.91990 -9.91865 -9.91821 -9.91398 -9.91104 -9.91007 -9.90768 -9.89543 -9.89294 -9.89030 -9.89028 -9.89003 -9.88615 -9.88451 -7.72219 -5.74353 -5.73954 -5.73430 -1.02119 -0.96232 -0.93928 -0.88879 -0.87325 -0.78797 -0.76768 -0.76491 -0.73892 -0.72987 -0.70185 -0.69614 -0.68104 -0.66674 -0.65742 -0.63111 -0.60415 -0.58652 -0.58592 -0.57632 -0.57006 -0.55979 -0.53953 -0.53391 -0.51967 -0.51259 -0.49756 -0.48295 -0.46335 -0.45643 -0.44849 -0.44401 -0.43762 -0.42713 -0.42330 -0.41992 -0.41476 -0.41371 -0.40630 -0.39129 -0.38866 -0.38316 -0.38053 -0.37595 -0.36434 -0.36103 -0.35928 -0.35310 -0.35218 -0.35114 -0.35038 -0.34524 -0.34028 -0.33469 -0.33359 -0.32952 -0.32580 -0.31955 -0.31108 -0.31052 -0.30461 -0.29761 -0.29088 -0.28450 -0.27990 -0.27829 -0.27668 -0.27224 -0.26627 -0.26549 -0.25244 -0.23397 -0.23308 -0.22840 -0.21317 -0.20811 -0.18908 -0.10038 -0.06167 -0.05532 -0.03792 -0.02342 -0.01557 -0.00031 0.02916 0.03876 0.04309 0.04773 0.07435 0.07695 0.08421 0.09647 0.09825 0.10026 0.10438 0.10583 0.10626 0.10988 0.11659 0.11973 0.12085 0.12493 0.13233 0.13416 0.13929 0.14650 0.14997 0.15166 0.15659 0.15894 0.16290 0.16944 0.17094 0.17180 0.17495 0.18047 0.18357 0.18477 0.18910 0.19313 0.19989 0.20561 0.20853 0.21405 0.21503 0.21792 0.22856 0.23151 0.23492 0.23711 0.23816 0.24245 0.24647 0.25138 0.25433 0.25890 0.25927 0.26661 0.26796 0.26973 0.27241 0.27290 0.27955 0.28001 0.28875 0.29083 0.29418 0.30142 0.30623 0.31191 0.31519 0.32154 0.32850 0.32970 0.33359 0.33884 0.34210 0.34709 0.34998 0.35251 0.35767 0.36322 0.36897 0.37034 0.37243 0.37529 0.37980 0.38096 0.38867 0.39251 0.39851 0.40372 0.40694 0.40802 0.41134 0.41857 0.42020 0.42279 0.42603 0.43381 0.44474 0.45838 0.46070 0.46564 0.46714 0.47213 0.47608 0.48014 0.48291 0.49280 0.49449 0.50570 0.50900 0.51065 0.52034 0.53203 0.53543 0.54029 0.54959 0.55120 0.55727 0.56835 0.57810 0.58617 0.59157 0.60355 0.61027 0.61763 0.61998 0.62512 0.63830 0.64335 0.65194 0.65764 0.65937 0.66501 0.69999 0.70694 0.71196 0.71979 0.72671 0.74400 0.75526 0.77657 0.80336 0.81122 0.81976 0.83229 0.84663 0.85970 0.87099 0.88197 0.89251 0.90293 0.90979 0.92044 0.93417 0.93826 0.94981 0.95423 0.96551 0.96594 0.98561 0.99083 0.99798 1.02281 1.03402 1.04197 1.04600 1.05051 1.05451 1.06472 1.07546 1.08163 1.08967 1.10267 1.10617 1.10971 1.11321 1.12620 1.12741 1.13506 1.13652 1.15200 1.16501 1.17558 1.18341 1.22111 1.22870 1.23495 1.24342 1.25204 1.25681 1.29967 1.30920 1.31768 1.33702 1.35798 1.41080 1.43029 1.44757 1.46935 1.48014 1.49225 1.49618 1.65722 1.74025 1.74475 5.08410 5.11339 5.22073 7.42850 22.30698 22.40320 22.40630 22.45792 22.47313 22.53304 22.55215 22.55606 22.55906 22.58797 22.60496 22.62226 22.62990 22.63451 22.66194 22.66418 22.67657 22.68012 22.69491 22.71412 22.71982 22.74640 22.77954 31.50166 31.54719 41.47215 41.54777 41.56311 191.68627 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 S O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.254438 -0.422303 -0.232312 -0.260318 -0.062292 -0.469897 -0.248652 -0.486912 -0.486907 -0.430959 0.458760 0.302071 -0.400610 -0.411913 -0.705150 -0.762637 0.092281 -0.250242 -0.727165 -0.724957 0.225509 -0.200700 0.469601 -0.313526 0.561435 -0.646562 -0.365954 -0.416602 -0.221098 0.236822 0.229362 0.238800 0.238889 0.229370 0.210353 0.223151 0.262150 0.216927 0.221818 0.253728 0.263127 0.272277 0.276176 0.225336 0.214922 0.223565 0.218119 0.222959 0.225309 0.318257 0.232897 0.377757 0.260258 0.225138 0.311192 0.227337 0.227577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O N N C C C C C C C C C C C C C C C C C C C C C C C 0.254438 -0.044546 -0.232312 -0.260318 -0.062292 -0.151640 -0.011830 -0.018750 -0.018649 0.002546 0.458760 0.302071 0.078467 0.063633 -0.169745 -0.486461 0.092281 -0.250242 -0.063343 -0.058569 0.225509 0.032198 0.469601 -0.053268 0.561435 -0.421424 -0.054763 -0.189265 0.006478 0.00000 -1.65640658e-01 5.56134429e-01 9.59555696e-02 5.44312576e+02 -1.98263007e+01 3.12298624e+02 -5.28142207e+00 -2.35345186e+00 1.78132507e+02 -17.5995 -1.3109 -0.0016 -0.0015 0.0001 1.2161 4.0306 10.7048 22.3166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.1037 10.1739 22.2837 23.2716 39.4774 43.8105 50.2515 54.0030 65.7750 73.8615 79.5080 93.3722 111.8671 118.9007 130.1113 132.1951 144.8392 161.5191 176.9989 194.7420 212.1170 237.9047 240.8131 256.1279 262.2114 279.6794 293.8983 302.7359 312.4291 326.7811 332.8906 338.6699 348.2132 377.6721 436.2745 449.2511 460.2314 490.4534 513.1135 542.5673 543.6983 562.2033 565.5200 591.5173 600.1240 604.8032 609.5817 666.1914 686.2284 686.6629 695.0952 697.5518 715.9348 719.6421 743.2323 755.6158 768.7361 780.1246 792.5418 792.7925 808.9725 830.7317 836.0181 860.1270 861.3599 886.3747 892.8650 901.6458 917.5082 923.3274 925.9337 945.5653 949.6943 958.9867 975.9043 983.3750 987.5300 998.6055 998.9915 1005.9085 1018.0858 1038.0182 1040.3156 1074.2316 1079.4633 1085.1046 1086.0717 1098.3124 1113.5801 1138.7406 1145.8775 1173.3223 1179.3152 1185.0306 1208.1435 1209.2086 1210.1003 1216.8918 1237.9602 1240.9623 1241.7409 1250.6651 1266.7619 1271.5890 1274.0430 1294.8289 1304.0339 1308.3793 1317.4779 1319.8962 1324.7280 1339.6785 1351.6780 1364.6368 1386.7522 1393.4490 1394.8439 1405.5592 1440.7378 1447.8668 1460.5722 1461.8258 1474.4327 1475.4415 1477.3984 1477.7839 1483.0355 1485.7367 1488.2930 1493.4786 1501.2704 1523.4546 1589.2779 1610.0512 1623.7156 1627.3952 1636.0489 2976.3539 2977.2573 2993.1995 3009.0533 3014.2602 3014.3665 3019.2934 3024.7738 3027.2371 3040.1558 3055.8814 3057.5427 3074.4092 3074.9394 3080.3130 3082.8986 3086.2841 3095.3534 3102.2288 3109.4742 3111.2814 3133.0348 3136.9572 3158.7640 3202.8028 3236.7655 3516.1183 3517.6541 3.6265 5.4206 5.3010 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