Gaussian 09 GINC-KIMIK2024 CBGUSER 000071200 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 264.1940999999998 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:9.3,10.3,16.3,17.3,20.1,21.1/rA:49O1O1NNCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s3;s4;s4;s14;s15;s16;s17;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2548.inp" -scrdir="/scratch/" chk=000071200.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 000071200 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 16 16 14 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 12 14 15 13 16 17 7 9 10 22 8 9 11 23 8 12 24 13 25 26 27 11 28 29 18 30 31 19 32 33 20 34 35 21 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.2339 1.2339 1.3953 1.4608 1.4574 1.3953 1.4573 1.4607 1.55 1.532 1.5138 1.0904 1.5502 1.5357 1.5105 1.0912 1.5594 1.4984 1.0921 1.4987 1.0907 1.0983 1.0937 1.3411 1.0782 1.0781 1.5147 1.0966 1.0919 1.5147 1.0959 1.0952 1.5147 1.0959 1.0951 1.5148 1.0842 1.0969 1.0944 1.0941 1.0951 1.0947 1.0952 1.0944 1.0943 1.0947 1.0951 1.0945 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 16 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 26 5 5 11 6 6 10 1 1 3 2 2 4 3 3 3 18 18 30 3 3 3 19 19 32 4 4 4 20 20 34 4 4 4 21 21 36 14 14 14 38 38 39 15 15 15 41 41 42 16 16 16 44 44 45 17 17 17 47 47 48 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 15 16 17 17 9 10 22 10 22 22 9 11 23 11 23 23 8 12 24 12 24 24 7 13 25 13 25 25 6 26 27 26 27 27 11 28 28 10 29 29 3 7 7 4 8 8 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 21 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 122.3338 122.3372 115.3289 122.3365 122.3335 115.33 100.3407 109.7272 116.7909 98.3982 114.8453 114.4261 101.9191 107.3013 117.1522 98.5556 114.6839 114.9279 102.6174 112.6614 109.6495 112.7877 107.1516 111.4949 102.558 111.4286 106.6825 111.2741 114.0901 110.4719 93.6705 113.2103 113.0449 113.0806 115.2897 108.1625 107.3366 126.1042 126.4735 107.1473 126.2648 126.5007 124.1534 119.1979 116.6486 124.1586 119.1922 116.6492 111.4876 108.6392 111.3529 109.4996 110.2766 105.3781 111.4889 108.4091 109.7593 108.718 110.9925 107.3419 111.4908 108.4154 109.7711 108.7067 110.9972 107.3277 111.4888 111.6418 108.4281 110.8094 109.206 105.0109 110.2685 112.3213 110.983 108.132 107.8045 107.1555 111.3141 111.1111 110.3922 107.6181 108.1206 108.1555 110.4008 111.3062 111.1012 108.1448 108.1701 107.5894 110.2119 110.9825 112.4191 107.7681 108.1008 107.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 9 9 22 22 9 9 9 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 9 9 23 23 5 5 5 12 12 12 24 24 24 5 5 8 8 24 24 6 6 7 7 25 25 5 5 28 28 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 1 7 1 7 18 30 31 18 30 31 19 32 33 19 32 33 2 8 2 8 20 34 35 20 34 35 21 36 37 21 36 37 8 12 24 8 12 24 8 12 24 6 26 27 6 26 27 6 26 27 11 28 11 28 11 28 7 13 25 7 13 25 7 13 25 5 26 27 5 26 27 5 26 27 10 29 10 29 10 29 6 13 25 6 13 25 6 13 25 1 3 1 3 1 3 2 4 2 4 2 4 6 29 6 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -179.9948 0.0025 0.0049 -179.9979 -90.0005 149.2442 33.6267 89.9998 -30.7555 -146.3729 -90.002 29.6359 146.5956 89.9977 -150.3644 -33.4048 -0.0044 -179.9908 179.9933 0.0069 89.9992 -29.6299 -146.5827 -89.9986 150.3723 33.4194 89.9955 -34.5428 -149.7511 -90.0066 145.455 30.2468 -39.6437 -161.2155 73.9852 63.2504 -58.3214 176.8793 -164.4357 73.9925 -50.8068 58.6681 175.7287 -60.8361 -53.2804 63.7802 -172.7846 -175.2179 -58.1573 65.2779 -69.0838 107.7162 35.1393 -148.0607 157.3834 -25.8166 32.8911 -86.2363 153.1102 -70.1119 170.7607 50.1071 158.9016 39.7742 -80.8794 -56.4108 -173.5798 61.2441 53.4128 -63.7561 171.0677 175.9758 58.8069 -66.3693 70.3924 -106.3787 -35.011 148.2178 -157.3968 25.832 4.0349 123.2704 -110.9109 125.5205 -115.244 10.5747 -111.4142 7.8213 133.64 88.5251 -91.4723 -27.0795 152.9232 -147.6913 32.3113 27.366 -152.6469 -86.4292 93.5579 145.7706 -34.2423 -0.0278 176.7335 -176.8127 -0.0513 178.2398 57.5602 -62.3714 -61.5098 177.8105 57.879 54.0043 -66.6753 173.3931 -61.1652 58.7626 178.7542 179.3799 -60.6923 59.2993 61.5333 -178.5389 -58.5473 -178.7976 61.0909 -58.7885 -59.3411 -179.4525 60.668 58.484 -61.6274 178.4932 -178.5489 62.1447 -57.8827 -53.5449 -172.8513 67.1213 61.6564 -57.6499 -177.6774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15305 LenP2D= 48373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.17D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00240 0.00571 0.00571 0.00573 0.00601 0.00782 0.00877 0.00919 0.00932 0.00981 0.01057 0.01137 0.01207 0.01651 0.01747 0.01813 0.02346 0.02465 0.02797 0.03360 0.03631 0.03970 0.04078 0.04232 0.04261 0.04347 0.04405 0.04412 0.04508 0.04695 0.04833 0.05188 0.05330 0.05432 0.05513 0.05537 0.05587 0.05601 0.05648 0.05652 0.05658 0.05666 0.05722 0.05741 0.05752 0.05804 0.05812 0.06105 0.06784 0.07818 0.09316 0.09490 0.09545 0.09568 0.09641 0.09980 0.11596 0.12273 0.12841 0.12883 0.12971 0.13020 0.14039 0.15620 0.15680 0.15922 0.15952 0.15971 0.15997 0.16000 0.16000 0.16001 0.16005 0.16011 0.16025 0.16036 0.16097 0.17194 0.21877 0.21987 0.22041 0.22173 0.23214 0.23449 0.24055 0.24888 0.24972 0.25019 0.25103 0.25341 0.25818 0.26589 0.26981 0.28230 0.30587 0.30812 0.30874 0.30891 0.30960 0.31906 0.32371 0.33782 0.33922 0.34036 0.34071 0.34135 0.34176 0.34191 0.34219 0.34221 0.34225 0.34229 0.34258 0.34276 0.34299 0.34303 0.34312 0.34317 0.34350 0.34399 0.34472 0.34554 0.34616 0.34661 0.34766 0.34890 0.35391 0.36135 0.36219 0.36294 0.36872 0.37109 0.37294 0.39164 0.43743 0.47227 0.51337 0.59388 0.81832 0.89656 RFO step: Lambda=-2.33544678D-07. 1 2 3 0.00162769 0.00000103 0.00000000 0.00000062 0.00000011 0.00000011 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 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 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2.58045 2.06538 2.06617 2.92128 2.09195 2.08138 2.91637 2.08423 2.09056 2.91752 2.08411 2.09095 2.91869 2.08499 2.09194 2.08924 2.08725 2.08785 2.08967 2.08472 2.08945 2.08961 2.08972 2.08491 2.08913 2.08881 2.08738 2.18191 2.06082 2.03956 2.05729 2.18571 2.03965 1.72172 1.88345 1.98724 1.76182 2.04788 2.02532 1.77385 1.81851 1.98561 1.75721 2.04544 2.04529 1.78798 2.00744 1.86681 1.96498 1.90482 1.92419 1.79146 1.96664 1.90388 1.95033 1.89328 1.95063 1.63328 1.95880 1.99340 1.96307 1.95953 1.93827 1.87121 2.18141 2.22481 1.87137 2.18211 2.22137 2.10129 2.12301 2.05886 2.10899 2.10941 2.06479 1.97316 1.87892 1.91686 1.91457 1.92011 1.85615 1.95963 1.87929 1.88650 1.91135 1.93149 1.89371 1.96553 1.87820 1.88360 1.90977 1.93037 1.89437 1.97283 1.92256 1.86883 1.92391 1.91280 1.85862 1.92690 1.93691 1.93949 1.88811 1.88614 1.88447 1.94604 1.91845 1.92699 1.89543 1.88570 1.88989 1.92642 1.94653 1.91843 1.88500 1.88955 1.89656 1.92440 1.94330 1.93366 1.88913 1.88587 1.88574 3.07774 -0.07156 -0.01682 3.11707 -1.61493 2.55079 0.53685 1.48014 -0.63732 -2.65125 -1.57233 0.53294 2.57550 1.61244 -2.56548 -0.52292 -0.04230 3.09613 3.06285 -0.08191 1.57866 -0.52755 -2.56879 -1.52957 2.64741 0.60617 1.62166 -0.53913 -2.55340 -1.55605 2.56635 0.55208 -0.74174 -2.87940 1.26062 1.08276 -1.05490 3.08512 -2.92532 1.22020 -0.92296 1.05667 3.08237 -0.97478 -0.86775 1.15795 -2.89920 -3.08622 -1.06052 1.16552 -1.22901 1.80469 0.56715 -2.68234 2.80038 -0.44910 0.54439 -1.55609 2.55005 -1.27625 2.90646 0.72941 2.75933 0.65885 -1.51819 -0.99317 -3.01526 1.06658 0.87559 -1.14650 2.93534 3.11466 1.09257 -1.10878 1.23883 -1.77265 -0.59434 2.67736 -2.83351 0.43819 0.12013 2.23184 -1.89321 2.28632 -1.88516 0.27297 -1.85432 0.25739 2.41552 1.74009 -1.39369 -0.29932 2.85007 -2.43096 0.71843 0.81385 -2.32458 -1.19269 1.95206 2.96507 -0.17336 0.01619 3.02386 -3.01402 -0.00634 -3.09227 1.09752 -0.99965 -0.99507 -3.08847 1.09755 1.04093 -1.05248 3.13354 -1.02021 1.08272 -3.11662 -3.10687 -1.00394 1.07991 1.08943 -3.09083 -1.00698 3.10901 1.01354 -1.09112 -1.08617 3.10154 0.99688 0.99983 -1.09564 3.08289 3.08277 0.98559 -1.11354 -1.04037 -3.13755 1.04650 0.99981 -1.09737 3.08668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000021 0.007315 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632174e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 12 14 15 13 16 17 7 9 10 22 8 9 11 23 8 12 24 13 25 26 27 11 28 29 18 30 31 19 32 33 20 34 35 21 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.2793 1.2802 1.3905 1.4813 1.4851 1.3901 1.4843 1.4859 1.6014 1.5602 1.5318 1.1013 1.5946 1.5579 1.5322 1.0994 1.5707 1.5349 1.1054 1.5316 1.0992 1.1032 1.1024 1.3655 1.093 1.0934 1.5459 1.107 1.1014 1.5433 1.1029 1.1063 1.5439 1.1029 1.1065 1.5445 1.1033 1.107 1.1056 1.1045 1.1049 1.1058 1.1032 1.1057 1.1058 1.1059 1.1033 1.1055 1.1054 1.1046 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 12 12 14 13 13 16 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 26 5 5 11 6 6 10 1 1 3 2 2 4 3 3 3 18 18 30 3 3 3 19 19 32 4 4 4 20 20 34 4 4 4 21 21 36 14 14 14 38 38 39 15 15 15 41 41 42 16 16 16 44 44 45 17 17 17 47 47 48 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 15 16 17 17 9 10 22 10 22 22 9 11 23 11 23 23 8 12 24 12 24 24 7 13 25 13 25 25 6 26 27 26 27 27 11 28 28 10 29 29 3 7 7 4 8 8 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 21 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 125.02 118.0636 116.8651 117.8566 125.2477 116.8624 98.6535 107.9276 113.8546 100.934 117.3342 116.0415 101.6411 104.1879 113.7643 100.681 117.2041 117.1783 102.4472 115.0105 106.969 112.5889 109.1392 110.2398 102.6396 112.6688 109.0952 111.7515 108.4842 111.7545 93.576 112.2337 114.2126 112.4805 112.2713 111.054 107.2108 124.9863 127.4717 107.2226 125.026 127.277 120.3919 121.6455 117.9615 120.8264 120.8688 118.3044 113.0539 107.6506 109.8292 109.6983 110.018 106.3455 112.2791 107.6814 108.0872 109.5136 110.6642 108.497 112.6207 107.6191 107.9226 109.4229 110.6008 108.5285 113.0308 110.163 107.0788 110.2284 109.5904 106.4931 110.4051 110.9758 111.1225 108.1816 108.0686 107.9723 111.4995 109.917 110.4081 108.5999 108.0441 108.2846 110.3725 111.5284 109.9152 108.0008 108.2677 108.6682 110.2587 111.3385 110.7987 108.2407 108.0496 108.0431 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 9 9 22 22 9 9 9 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 9 9 23 23 5 5 5 12 12 12 24 24 24 5 5 8 8 24 24 6 6 7 7 25 25 5 5 28 28 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 1 7 1 7 18 30 31 18 30 31 19 32 33 19 32 33 2 8 2 8 20 34 35 20 34 35 21 36 37 21 36 37 8 12 24 8 12 24 8 12 24 6 26 27 6 26 27 6 26 27 11 28 11 28 11 28 7 13 25 7 13 25 7 13 25 5 26 27 5 26 27 5 26 27 10 29 10 29 10 29 6 13 25 6 13 25 6 13 25 1 3 1 3 1 3 2 4 2 4 2 4 6 29 6 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 176.3464 -4.0391 -0.9599 178.6547 -92.4844 146.1943 30.81 84.851 -36.4703 -151.8546 -90.0409 30.5885 147.6156 92.4319 -146.9387 -29.9116 -2.3652 177.4224 175.4609 -4.7516 90.3759 -30.309 -147.2541 -87.6341 151.6811 34.736 93.0071 -30.7956 -146.2126 -89.1474 147.0499 31.6329 -42.4959 -164.9783 72.2373 62.0343 -60.4481 176.7674 -167.606 69.9116 -52.8728 60.535 176.6028 -55.8539 -49.7394 66.3284 -166.1283 -176.8387 -60.7709 66.7724 -70.3854 103.4143 32.5328 -153.6675 160.4783 -25.722 31.1917 -89.1558 146.1191 -73.1244 166.5281 41.803 158.1129 37.7654 -86.9597 -56.8982 -172.7576 61.1131 50.1706 -65.6888 168.1819 178.4556 62.5962 -63.5331 71.0078 -101.5613 -34.0315 153.3994 -162.3332 25.0976 6.8815 127.8608 -108.4887 130.9902 -108.0305 15.62 -106.258 14.7213 138.3719 99.7764 -79.8331 -17.0762 163.3143 -139.2084 41.1821 46.551 -133.2364 -68.4074 111.8052 169.8072 -9.9802 0.8906 173.242 -172.708 -0.3566 -177.1314 62.9238 -57.2328 -56.9739 -176.9187 62.9247 59.6786 -60.2662 179.5772 -58.4439 62.0429 -178.5605 -178.0096 -57.5228 61.8738 62.4268 -177.0864 -57.6898 178.1293 58.0722 -62.5183 -62.2256 177.7173 57.1268 57.2802 -62.777 176.6326 176.5902 56.4317 -63.8396 -59.643 -179.8015 59.9272 57.2481 -62.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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AuxInfo=1/0/N:18,19,20,21,14,15,16,17,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:9.3,10.3,16.3,17.3,20.1,21.1/rA:49O1O1NNCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s3;s4;s4;s14;s15;s16;s17;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957825 0.000000 2.317250 5.269996 0.000000 4.118883 2.322755 5.163479 0.000000 3.484471 3.930312 3.344761 4.850813 0.000000 3.993085 3.000873 4.880492 3.741635 2.272542 0.000000 2.460277 3.135524 2.508154 3.555464 1.601414 2.471011 0.000000 2.857049 2.448790 3.848248 2.509445 2.473054 1.594567 1.570716 0.000000 4.550786 3.160481 4.675419 4.592514 1.560174 1.557914 2.398022 2.443823 0.000000 3.398907 4.871542 3.976800 5.356653 1.531794 2.334804 2.533985 2.862739 2.384774 0.000000 3.732089 4.459626 4.845979 4.801062 2.334282 1.532212 2.930455 2.467387 2.378992 1.365524 0.000000 1.279255 4.384237 1.390459 4.108452 2.645569 3.690291 1.534939 2.583672 3.825451 3.076978 3.676428 0.000000 3.895302 1.280170 4.642252 1.390135 3.656117 2.602096 2.568254 1.531591 3.241620 4.330917 3.852642 3.566712 0.000000 3.701333 5.348125 1.481285 5.768342 3.514130 5.344868 2.965024 4.482409 4.717190 4.549022 5.522483 2.547844 5.062585 0.000000 2.744186 6.588774 1.485054 6.113450 4.670630 6.121893 3.872603 5.033912 6.067453 5.004812 5.879528 2.466098 5.832844 2.527394 0.000000 5.513330 2.748420 6.326067 1.484316 6.084418 4.934426 4.815638 3.869342 5.639730 6.730784 6.146625 5.423155 2.462510 6.746905 7.261641 0.000000 3.559309 3.711108 5.083180 1.485948 5.317504 4.319792 3.952072 2.978856 5.380553 5.513234 4.972951 3.989524 2.554361 6.011622 5.721572 2.530701 0.000000 4.507611 5.261173 2.525332 5.649335 4.575675 6.070876 3.698630 5.005954 5.473628 5.770506 6.552968 3.432359 5.131353 1.545862 3.323413 6.333315 6.019795 0.000000 3.419090 7.644179 2.514956 7.272358 5.003666 6.625451 4.646453 5.818206 6.530029 5.009082 6.043219 3.311984 6.873859 3.383902 1.543312 8.532874 6.818982 4.517751 0.000000 5.881168 3.405386 6.234299 2.519871 6.597737 5.918587 5.201698 4.680110 6.343016 7.458860 7.116030 5.634245 3.317371 6.468469 7.081267 1.543917 3.345513 5.724088 8.497361 0.000000 4.325855 4.567691 6.227038 2.527672 6.014461 4.581399 4.905540 3.641524 5.929027 5.868873 5.042743 4.994950 3.441606 7.266737 6.799116 3.367494 1.544462 7.447609 7.693959 4.518044 0.000000 4.057350 4.641908 3.279281 5.715916 1.101269 3.330328 2.281178 3.474832 2.285790 2.245078 3.311561 3.042025 4.519805 3.071906 4.580439 6.878265 6.206688 4.251289 4.790491 7.210541 7.018035 0.000000 4.864105 3.010599 5.898701 3.775485 3.328831 1.099423 3.448781 2.272507 2.280764 3.322040 2.257273 4.671341 2.768982 6.349295 7.128178 4.777040 4.467132 6.949335 7.678874 5.950531 4.481114 4.345590 0.000000 3.266845 2.748940 2.695917 3.567834 2.195365 3.103048 1.105370 2.197154 2.676207 3.472348 3.871014 2.179865 2.548363 2.661074 4.140934 4.577051 4.243620 3.012977 5.109126 4.708893 5.397419 2.541805 3.940681 0.000000 2.305196 3.346080 3.937711 2.613301 3.113458 2.213083 2.184085 1.099221 3.344418 3.038915 2.532336 2.558055 2.191350 4.884873 4.866405 4.088210 2.496686 5.478671 5.581209 4.972047 2.935939 4.118660 2.779773 3.001776 0.000000 5.444820 4.062907 5.535717 5.597767 2.225678 2.226746 3.420352 3.454498 1.103172 2.686258 2.677080 4.756568 4.253657 5.496875 6.893481 6.598594 6.382168 6.345826 7.180035 7.357900 6.791390 2.681581 2.690670 3.708869 4.258139 0.000000 4.991998 2.483227 4.859844 4.344308 2.249486 2.223548 2.609118 2.686792 1.102395 3.392930 3.379478 4.133323 2.956134 4.677364 6.322191 5.167409 5.373882 5.141628 6.982383 5.730606 6.090462 2.744504 2.692543 2.425759 3.749259 1.818255 0.000000 3.575690 5.906590 4.074182 6.232331 2.336845 3.403463 3.284265 3.797264 3.410458 1.092959 2.207974 3.391408 5.300593 4.727598 4.850612 7.649377 6.209687 6.107579 4.525603 8.320828 6.529978 2.676633 4.354952 4.231092 3.783128 3.576935 4.401314 0.000000 4.175173 5.225992 5.629563 5.262063 3.403182 2.338003 3.879135 3.201865 3.404686 2.206525 1.093392 4.411077 4.513048 6.454977 6.500629 6.607331 5.229541 7.503221 6.555521 7.704326 4.982167 4.342519 2.694085 4.865056 2.953571 3.566926 4.382976 2.692686 0.000000 4.382960 6.424877 2.100979 6.850144 4.198978 6.214834 3.919019 5.464941 5.507003 5.090212 6.211444 3.353114 6.144435 1.107019 2.609690 7.844359 7.013137 2.183763 3.075533 7.528987 8.232079 3.556190 7.257361 3.715293 5.805643 6.162524 5.547325 5.057673 7.109874 0.000000 3.974544 4.871897 2.124684 5.687278 2.742714 4.711546 2.574945 4.119761 3.848960 3.968920 4.959966 2.716825 4.753232 1.101444 3.410271 6.676135 6.129112 2.183707 4.054621 6.546396 7.303502 2.149042 5.707635 2.211412 4.708876 4.541941 3.795440 4.265548 5.969909 1.767759 0.000000 2.349469 6.571715 2.101623 5.711524 5.072185 6.154391 4.061245 4.929245 6.366442 5.252351 5.917552 2.551758 5.661665 3.372706 1.102942 6.859683 5.086647 3.945632 2.176110 6.730131 6.096899 5.202302 7.082530 4.429793 4.558097 7.257085 6.638195 5.151532 6.413759 3.648848 4.206756 0.000000 3.722774 7.061019 2.109364 6.647119 5.423655 6.955351 4.577686 5.805661 6.773466 5.947441 6.847392 3.309731 6.415776 2.585053 1.106299 7.646858 6.330883 2.978932 2.193338 7.244556 7.533195 5.205964 7.949403 4.607118 5.735775 7.615678 6.889392 5.831817 7.527922 2.470322 3.641183 1.792930 0.000000 6.136754 2.363157 6.839476 2.100129 6.107631 4.801246 5.043804 4.039395 5.397861 6.819171 6.164693 5.915923 2.544473 7.112308 7.918927 1.102877 3.393133 6.725803 9.140329 2.175425 4.026976 6.895204 4.477189 4.735270 4.462579 6.256691 4.817351 7.816618 6.658290 8.219130 6.880307 7.624414 8.319857 0.000000 6.010370 3.734061 7.090731 2.106754 6.919710 5.585051 5.649398 4.563055 6.481116 7.396059 6.691941 6.125930 3.304267 7.651264 7.901691 1.106514 2.608277 7.267209 9.149213 2.193227 3.042591 7.777649 5.320535 5.540672 4.563854 7.409744 6.105812 8.280225 6.997923 8.734879 7.637445 7.372115 8.320065 1.793406 0.000000 2.484797 3.969699 4.134000 2.134383 4.704000 4.092815 3.308532 2.641695 5.065824 4.834145 4.499943 3.038884 2.731755 5.204926 4.690004 3.400556 1.103321 5.383975 5.734832 3.984811 2.186565 5.535533 4.495202 3.751382 1.988148 6.081713 5.189891 5.411582 4.805386 6.145334 5.401478 4.042568 5.370286 4.215207 3.657296 0.000000 4.167853 4.363295 5.494237 2.097575 6.205713 5.371728 4.733419 3.960017 6.331106 6.494938 6.043279 4.596191 3.351888 6.387865 5.968074 2.578026 1.107044 6.174322 7.184783 2.998575 2.181163 7.014369 5.522822 4.871511 3.531660 7.366345 6.222476 7.146623 6.313328 7.369269 6.647075 5.246669 6.430796 3.627710 2.461115 1.770986 0.000000 5.539066 5.746864 3.472717 6.448748 5.096607 6.694551 4.452964 5.783015 5.882561 6.404684 7.239074 4.397401 5.832619 2.191757 4.252460 7.010965 6.969518 1.105593 5.286533 6.318768 8.404039 4.600522 7.547129 3.646048 6.376003 6.652732 5.440346 6.746946 8.243803 2.508659 2.527959 4.974563 3.801405 7.285858 7.999727 6.398602 7.124317 0.000000 4.342398 4.315278 2.828217 4.705262 4.399376 5.529848 3.298497 4.372962 5.050047 5.650370 6.224863 3.305295 4.239740 2.198221 3.819389 5.282748 5.219412 1.104548 5.140425 4.654305 6.683774 4.299539 6.301798 2.452925 4.913562 6.006245 4.589947 6.162604 7.170312 3.106944 2.539780 4.207121 3.655982 5.654963 6.242203 4.730650 5.357035 1.790099 0.000000 4.690667 6.016604 2.787531 6.043786 5.433480 6.856046 4.423425 5.650219 6.414371 6.486009 7.258052 3.825364 5.749625 2.200309 3.087480 6.685255 6.207604 1.104855 4.382277 5.943431 7.662091 5.160907 7.733901 3.865891 5.956740 7.322826 6.132376 6.731807 8.136983 2.557303 3.107025 3.603991 2.446843 7.218406 7.527936 5.535580 6.199723 1.789068 1.787131 0.000000 4.151763 7.893188 2.788420 7.830371 4.954621 6.845331 4.862353 6.196198 6.505522 5.083502 6.270838 3.757816 7.268308 3.192129 2.203544 9.070005 7.550629 4.445902 1.105828 8.999169 8.472739 4.507152 7.933808 5.222174 6.125684 7.050980 6.939040 4.551333 6.874888 2.584550 3.746229 3.105773 2.571966 9.584947 9.775940 6.493748 7.966385 5.020854 5.214819 4.437836 0.000000 2.989795 7.469804 2.790843 7.045547 4.624166 6.072058 4.408039 5.406247 6.130498 4.321372 5.297758 3.127853 6.619478 3.870624 2.181481 8.402287 6.526026 5.134214 1.103200 8.565785 7.215441 4.565637 7.103268 5.084873 5.057410 6.721923 6.729017 3.728641 5.690360 3.744967 4.328390 2.496281 3.102537 8.981143 8.964117 5.431555 7.016210 5.953872 5.603363 5.141161 1.793915 0.000000 4.179750 8.606800 3.466848 8.054603 6.095380 7.636575 5.673255 6.771066 7.614373 6.024602 7.009500 4.262920 7.783717 4.307101 2.189624 9.283888 7.462882 5.266079 1.105696 9.186611 8.301122 5.894240 8.669277 6.122356 6.437100 8.269401 8.064889 5.479250 7.435064 3.902350 5.074706 2.533073 2.525412 9.966363 9.833190 6.374178 7.723384 6.018813 5.930103 4.931925 1.789661 1.790255 0.000000 6.981065 4.172915 7.294698 3.469828 7.607920 6.843588 6.259921 5.699687 7.243803 8.496126 8.103375 6.733758 4.267567 7.450327 8.122423 2.189760 4.275576 6.593302 9.562152 1.105770 5.282092 8.204283 6.768403 5.714459 6.009883 8.215491 6.556532 9.384787 8.671380 8.496333 7.516911 7.767564 8.222747 2.534038 2.522033 5.011239 3.825363 7.090650 5.521733 6.783168 10.053772 9.657921 10.230247 0.000000 5.547030 4.132302 5.940563 2.792547 6.823341 6.315353 5.307105 4.908239 6.804218 7.605787 7.346725 5.430431 3.762896 6.310604 6.582133 2.204468 3.130434 5.537040 8.036655 1.105860 4.406366 7.412411 6.468383 4.897882 5.012368 7.868780 6.300353 8.367848 7.895801 7.321869 6.568651 6.122398 6.693430 3.105541 2.574373 3.648210 2.489148 6.237779 4.550697 5.560274 8.625085 8.156334 8.622851 1.789255 0.000000 5.748806 2.965475 5.729719 2.800867 6.049372 5.651272 4.720025 4.459917 5.811335 7.087721 6.894193 5.268286 3.140117 5.742938 6.696056 2.182062 3.829874 4.915384 8.113394 1.103295 5.132049 6.540895 5.792860 4.038681 4.952448 6.816804 5.091009 7.956627 7.612766 6.796122 5.758286 6.511989 6.794551 2.492911 3.102531 4.249058 3.671223 5.398505 3.820124 5.248085 8.496778 8.252595 8.862429 1.790200 1.794786 0.000000 4.447942 5.588819 6.502866 3.474248 6.649479 5.387862 5.529230 4.418406 6.749333 6.356674 5.604882 5.334840 4.407786 7.680840 6.844120 4.282400 2.188606 7.906034 7.660999 5.259946 1.105528 7.622466 5.378663 6.100969 3.541773 7.603966 6.996723 6.870340 5.423427 8.574544 7.835604 6.015305 7.590047 5.043465 3.856602 2.528336 2.505171 8.922144 7.230013 7.994148 8.536644 7.156201 8.140862 6.006265 4.948903 5.923032 0.000000 5.376402 4.759852 7.163554 2.786400 6.787769 5.156663 5.700431 4.343792 6.495364 6.720103 5.793422 5.947943 3.827169 8.105847 7.794158 3.150898 2.202193 8.161633 8.750025 4.419306 1.105377 7.805150 4.847960 6.072079 3.817853 7.321831 6.543944 7.456004 5.717031 9.113319 8.098149 7.103035 8.474154 3.703910 2.529531 3.111922 2.557801 9.066339 7.308713 8.396247 9.508730 8.298380 9.366010 4.988863 4.438755 5.175825 1.791385 0.000000 4.179291 4.431967 6.163985 2.834026 5.450198 3.822033 4.584859 3.195769 5.285309 5.126384 4.158415 4.829049 3.320219 7.200274 6.837625 3.880652 2.194783 7.575419 7.573676 5.158886 1.104602 6.508379 3.662104 5.220981 2.453121 6.044867 5.592561 5.800124 3.985529 8.142067 7.107084 6.234403 7.675186 4.318000 3.730710 2.537843 3.103385 8.505707 6.861775 7.907490 8.287195 6.977015 8.253629 5.969900 5.187219 5.619742 1.788594 1.788399 0.000000 0.3734835 0.2291732 0.1981938 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= 261 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15125 LenP2D= 47353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.40D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 261 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.756169766781 -922.706768172795 0.049401593986 -923.093334004916 -0.386565832121 -923.085470931734 0.007863073182 -923.253240032108 -0.167769100374 -923.295138244776 -0.041898212668 -923.295861498538 -0.000723253761 -923.296042682592 -0.000181184055 -923.296072054132 -0.000029371540 -923.296074859700 -0.000002805567 -923.296067394936 0.000007464763 -923.296067627445 -0.000000232508 -923.296067748052 -0.000000120608 -923.296068015774 -0.000000267722 -923.296068029040 -0.000000013266 -923.296068030640 -0.000000001600 -923.296068030728 -0.000000000088 -923.296068030774 -0.000000000045 -923.296068031 18 9.201262986038e+02 -5.938136979007e+03 2.201056028049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53233392e-01 -1.59182007e+00 1.81764281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 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 -0.009869948 -0.000322653 -0.057502060 0.036182801 0.010899469 0.046209248 0.005563498 0.008049010 0.001840337 -0.007092401 0.006108433 0.001871720 -0.013412006 0.015766556 0.010779748 0.009414691 0.018604960 0.007092901 0.009299068 -0.004190494 0.001221780 -0.001532051 0.007588077 -0.013836145 0.006441989 0.002677043 0.021432265 -0.019560964 -0.003644320 -0.001616732 0.008901497 0.006142862 -0.011324024 -0.005723100 -0.016620344 0.038207118 -0.008494747 -0.022163623 -0.033186404 -0.001877087 0.002466967 0.004036921 0.004857459 0.002358486 -0.014000769 0.006563107 0.010999071 0.009221574 -0.000299023 -0.004897086 -0.001581741 0.004083047 -0.009632017 0.006331512 -0.010247305 0.002876111 -0.000886697 -0.001282527 -0.008538041 0.006082951 0.002965628 -0.000684810 -0.011523822 -0.006061470 -0.006332954 0.004275582 0.007595366 -0.003155397 -0.002294703 -0.000375016 -0.001657108 0.007314938 -0.008349109 -0.005886928 -0.004988559 -0.002188240 0.003099641 -0.001109779 0.006825094 -0.003678901 0.001305396 -0.010056632 -0.000404681 -0.003012894 0.002703234 0.004427468 -0.009125166 -0.006532763 -0.001696650 0.000924467 0.000923626 0.006566913 0.002075782 0.003683632 -0.000710817 -0.005405793 0.000580253 -0.005770998 0.004308823 0.003609062 0.005052509 0.002038784 0.001925114 -0.002112374 -0.006466298 -0.010084398 0.003830499 -0.000173888 0.001982559 -0.007025687 0.001049385 0.001031504 -0.002322375 0.007588415 0.005914521 0.002918240 -0.001436051 -0.001456539 -0.006115864 -0.002743295 -0.004103267 0.000707349 0.006523836 0.001834473 0.004000375 -0.003196557 -0.005741752 -0.003517644 -0.003696867 0.005390876 -0.004675892 0.003058661 -0.004278224 -0.006106661 -0.002956928 -0.001301279 0.003761890 0.004292939 -0.003057137 -0.001801461 -0.006689788 0.007028124 -0.001474006 -0.000818476 -0.002323240 0.006237855 0.000488351 0.057502060 0.010399150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.322942219365 -923.322993476733 -0.000051257368 -923.322992798742 0.000000677991 -923.322993679139 -0.000000880397 -923.322993718883 -0.000000039744 -923.322993728300 -0.000000009417 -923.322993729041 -0.000000000741 -923.322993729137 -0.000000000095 -923.322993729091 0.000000000046 -923.322993729 9 9.185781265653e+02 -5.836021171984e+03 2.151099899465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.722916 -18.712225 -14.027900 -14.018980 -9.989170 -9.980122 -9.943488 -9.929638 -9.927009 -9.922473 -9.912859 -9.910153 -9.901559 -9.900217 -9.897630 -9.890759 -9.890261 -9.887410 -9.886141 -9.882318 -9.881163 -0.935581 -0.925360 -0.848541 -0.837992 -0.799584 -0.704074 -0.695453 -0.688237 -0.675936 -0.661543 -0.647488 -0.625550 -0.589443 -0.583540 -0.573259 -0.570808 -0.531087 -0.501277 -0.483665 -0.470435 -0.465638 -0.459072 -0.446318 -0.438276 -0.428528 -0.420051 -0.406083 -0.400366 -0.390890 -0.384299 -0.379513 -0.372339 -0.370052 -0.354254 -0.350312 -0.346937 -0.343571 -0.337220 -0.336518 -0.331726 -0.328306 -0.321569 -0.318288 -0.315935 -0.313704 -0.307275 -0.303750 -0.302096 -0.301202 -0.296429 -0.290151 -0.280758 -0.273505 -0.266966 -0.207855 -0.198759 -0.194736 -0.189823 -0.182833 -0.024877 -0.019673 -0.008342 0.067651 0.076871 0.081786 0.088223 0.090111 0.096345 0.101240 0.103723 0.106615 0.109110 0.112800 0.117190 0.122959 0.126032 0.129506 0.137260 0.140318 0.147043 0.149522 0.151570 0.156746 0.157694 0.159332 0.163752 0.165534 0.169820 0.173479 0.176229 0.177703 0.179714 0.186025 0.187038 0.195012 0.199797 0.200780 0.208040 0.209012 0.211904 0.216312 0.222261 0.223775 0.236228 0.239162 0.242666 0.252131 0.256072 0.260572 0.263934 0.268242 0.274882 0.282101 0.288741 0.295560 0.296960 0.301913 0.304922 0.311809 0.317903 0.320110 0.328145 0.333590 0.335245 0.342940 0.350217 0.363714 0.367177 0.372831 0.378822 0.386662 0.395491 0.402125 0.404618 0.417543 0.420372 0.423778 0.430515 0.433362 0.435678 0.443422 0.452472 0.456637 0.465353 0.475715 0.494636 0.507137 0.511594 0.516648 0.520420 0.531058 0.532593 0.547606 0.572020 0.578755 0.584845 0.593960 0.605712 0.627087 0.637405 0.657947 0.671163 0.675179 0.711425 0.718824 0.747466 0.758632 0.786614 0.798818 0.819764 0.831752 0.856061 0.858479 0.874515 0.882673 0.893939 0.905040 0.908940 0.910707 0.944935 0.947790 0.966854 0.977356 0.982664 0.998534 1.011675 1.021147 1.030892 1.043956 1.049374 1.057258 1.068253 1.081777 1.087806 1.089888 1.097739 1.099492 1.109787 1.116272 1.124487 1.132537 1.151726 1.155714 1.170264 1.182944 1.193807 1.216270 1.233244 1.242459 1.247194 1.263863 1.295719 1.316708 1.322501 1.382721 1.401974 1.424617 1.447754 1.495275 1.500550 1.514088 1.566598 1.790403 1.800008 22.398314 22.493918 22.504195 22.522226 22.531580 22.536064 22.543109 22.602703 22.619443 22.629599 22.639567 22.645887 22.657388 22.686669 22.708433 22.720321 22.730289 31.532539 31.535082 41.602672 41.610451 29.117433 29.117533 22.046143 22.046283 15.957193 15.956799 15.958828 15.958871 15.958542 15.958899 15.956272 15.958305 15.958282 15.955416 15.957148 15.954482 15.957014 15.957247 15.957191 15.957276 15.956251 2.381857 2.385266 2.072813 2.075570 1.329234 1.409504 1.447714 1.537212 1.553824 1.519530 1.480432 1.501708 1.554884 1.419442 1.484477 1.430740 1.501629 1.355692 1.324532 1.369071 1.213853 1.095579 1.268983 1.167643 1.192458 1.241522 1.096930 1.162610 1.084121 1.115683 1.170261 1.310182 1.461289 1.189614 1.351825 1.430225 1.306263 1.334871 1.409101 1.279245 1.158889 1.257821 1.299104 1.318156 1.253554 1.452233 1.240355 1.289004 1.217905 1.373200 1.365476 1.465032 1.583049 1.446307 1.564782 1.946248 2.004542 2.114695 2.319910 1.825737 1.814481 1.962473 1.062152 1.049274 1.046572 0.992246 1.432984 1.157445 1.554977 1.029925 1.452300 1.503182 1.203439 1.306806 1.260322 1.367970 1.131201 1.211891 1.286899 1.152207 1.242566 1.125956 1.128775 1.187883 1.226962 1.248923 1.306855 1.022797 1.136675 1.187216 1.368721 1.172721 1.092837 1.286748 1.263201 1.424092 1.227121 1.364205 1.332198 1.254490 1.354746 1.436586 1.302027 1.371535 1.495805 1.428780 1.352899 1.461344 1.413244 1.665598 1.332155 1.433937 1.453039 1.648097 1.715201 1.352392 1.742699 1.775076 1.608736 1.845697 1.558052 1.656046 1.682426 1.947691 1.720215 1.619240 1.492364 2.000688 1.879682 1.622041 2.069834 2.181904 2.466984 2.121066 2.111961 2.099552 2.214715 2.144264 2.080459 2.231879 2.197294 2.549573 2.377329 2.577176 2.531130 2.268056 2.338137 2.666406 2.015001 1.999011 1.814347 2.041992 2.183277 1.799187 2.155715 2.178297 1.803378 1.887985 2.001554 1.916505 2.507606 2.324649 2.348634 2.402266 2.416928 2.388127 2.363836 2.539680 2.485639 2.591597 2.466494 2.685557 2.533867 2.925675 2.912353 2.926533 2.919169 2.922538 2.997849 2.773485 2.909570 3.000998 2.880321 3.001496 2.873335 2.847188 2.874171 2.741975 2.833056 2.787778 2.698559 2.841092 2.700752 2.654055 2.642282 2.705212 2.673537 2.671915 2.635926 2.873972 2.758064 2.603067 2.786205 2.755583 2.720323 2.750359 2.836978 2.820488 2.952693 2.928606 2.850019 2.870975 2.893834 2.966181 2.988934 2.888004 2.835348 2.898778 3.387265 3.690451 3.849460 3.251430 5.273863 5.188603 57.410523 57.401557 57.405159 57.406541 57.409119 57.401932 57.407759 57.413871 57.380666 57.379336 57.411194 57.386962 57.384486 57.376181 57.406042 57.379302 57.392759 80.071772 80.073046 105.841597 105.841453 9.185781265653D+02 PT7414.700S Thu Jun 8 19:41:49 2017 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 O O N N 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 -0.252093 -0.244678 -0.110001 -0.108872 -0.245465 -0.289373 -0.324419 -0.295309 -0.565682 -0.225755 -0.214766 0.214489 0.167418 -0.410513 -0.372318 -0.371829 -0.425409 -0.668121 -0.670253 -0.674952 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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 1.13249 0.85921 0.96604 0.87593 1.20436 1.14983 1.02752 0.43824 0.42649 0.22696 1.13249 0.85921 0.96723 0.86358 1.18604 1.16672 1.03008 0.41273 0.42419 0.25750 1.15922 0.83103 0.81988 0.71394 1.04535 1.07879 0.94491 0.20954 0.27894 0.05260 1.15924 0.83102 0.82238 0.70595 1.00816 1.06506 0.99151 0.16533 0.25258 0.12331 1.17440 0.81403 0.72695 0.61250 0.89115 0.82419 0.87901 0.13827 0.03342 0.12555 1.17439 0.81405 0.72758 0.62993 0.91495 0.83333 0.84952 0.22234 0.07981 0.02784 1.17434 0.81389 0.71940 0.66461 0.84944 0.86485 0.90004 0.06533 0.09370 0.14106 1.17431 0.81386 0.71838 0.67238 0.84485 0.84557 0.93639 0.04641 0.06087 0.14905 1.17436 0.81407 0.72953 0.65258 0.83890 0.91841 0.88452 0.10104 0.29555 0.13128 1.17447 0.81408 0.75466 0.51742 0.93975 0.77729 0.85866 0.11106 0.19037 0.08111 1.17448 0.81403 0.75541 0.51808 0.89283 0.78479 0.89293 0.00034 0.21144 0.16080 1.17455 0.81398 0.78536 0.28351 0.81314 0.80096 0.86001 0.08304 0.13498 0.02203 1.17456 0.81392 0.78599 0.29549 0.85156 0.79198 0.83064 0.11999 0.11255 0.04462 1.17432 0.81426 0.73412 0.64172 0.93791 0.93142 0.76468 0.16812 0.14825 0.06795 1.17432 0.81427 0.73474 0.62428 0.85812 0.86098 0.91301 0.08402 0.13099 0.15119 1.17432 0.81427 0.73469 0.62248 0.80672 0.89479 0.93027 0.11538 0.11032 0.14811 1.17431 0.81423 0.73235 0.65590 0.95364 0.90828 0.77358 0.19717 0.15293 0.04500 1.17426 0.81437 0.72681 0.67852 0.91077 0.88537 0.90984 0.20149 0.15733 0.19312 1.17426 0.81437 0.72695 0.67734 0.87690 0.91225 0.91618 0.14799 0.20871 0.20939 1.17426 0.81437 0.72696 0.67591 0.92068 0.87456 0.90953 0.22163 0.14656 0.20335 1.17426 0.81437 0.72733 0.67477 0.91240 0.90674 0.88526 0.20095 0.20166 0.15363 0.51966 0.25415 0.51755 0.22325 0.51545 0.20684 0.51419 0.19072 0.51452 0.23690 0.51093 0.21918 0.51368 0.25270 0.51375 0.24928 0.51502 0.26386 0.51820 0.24222 0.50888 0.23421 0.51682 0.28184 0.50909 0.23439 0.51657 0.28042 0.51076 0.20586 0.51572 0.27184 0.50877 0.27136 0.50960 0.25919 0.51028 0.27311 0.51080 0.28477 0.50877 0.24048 0.50914 0.27533 0.50928 0.27629 0.51096 0.28372 0.50911 0.24266 0.50887 0.27128 0.51044 0.27806 0.51053 0.26131 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 O O N N 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 -0.307056 -0.299776 -0.134204 -0.124545 -0.219466 -0.273741 -0.286665 -0.262066 -0.540241 -0.218867 -0.205137 0.228435 0.178709 -0.382736 -0.345920 -0.351360 -0.407378 -0.651898 -0.664334 -0.667813 -0.651384 0.226185 0.259201 0.277714 0.295087 0.248577 0.269890 0.233626 0.236963 0.221119 0.239589 0.256913 0.201333 0.256522 0.203006 0.283379 0.212441 0.219873 0.231212 0.216614 0.204425 0.250754 0.215531 0.214431 0.205320 0.248227 0.219851 0.211505 0.228155 0.00000 -7.54953011e-01 -1.03799115e+00 3.94226248e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9189 -2.6383 0.1002 3.2639 -117.9783 -124.0303 -130.2336 -0.4014 -14.7827 -3.4821 6.1024 0.0504 -6.1528 -0.4014 -14.7827 -3.4821 -12.2187 35.1245 -7.2187 0.9784 -18.8434 -15.6652 -8.9740 13.8659 -9.6125 2.9084 -4506.2921 -2565.9414 -1572.5592 -29.1057 148.6702 41.9725 38.9149 136.0005 31.7786 -1136.7159 -1053.3069 -655.8678 3.7975 64.0969 -9.3003 0 -923.3229937 8.322E-9 3.561E-5 4.5370127,0.0374735,-4.5744862,-0.2984241,-10.9905869,-2.588849 C01 [X(C17H28N2O2)] -0.754953 -1.0379912 0.0394226 @ 0.000000858 0.000034442 -0.000043269 0.000005286 0.000022787 0.000053970 0.000038795 0.000060196 -0.000057143 -0.000095548 0.000015159 0.000096656 -0.000021049 0.000145163 0.000060416 -0.000032689 0.000031694 -0.000056052 -0.000014420 -0.000083264 -0.000076764 0.000054196 -0.000093106 0.000043268 -0.000006347 -0.000062936 -0.000026144 0.000002963 -0.000076293 -0.000015092 0.000024111 0.000045188 0.000022476 0.000059655 -0.000081174 0.000120044 -0.000032586 -0.000037481 -0.000175213 -0.000017374 0.000005029 -0.000001131 -0.000046105 -0.000028827 0.000033318 0.000062444 -0.000031315 -0.000029218 0.000030608 0.000056580 -0.000004218 0.000010826 0.000004057 -0.000000634 0.000027594 -0.000017890 0.000015608 0.000009770 0.000027328 -0.000020455 -0.000006468 0.000009622 -0.000020021 0.000012588 0.000013657 -0.000000955 -0.000005355 0.000015964 0.000010923 0.000001261 0.000010795 0.000011146 -0.000005894 -0.000006937 -0.000009523 0.000002205 0.000003422 0.000002624 -0.000003353 0.000013595 0.000002287 0.000001583 -0.000001009 -0.000005313 -0.000014353 -0.000001846 0.000008341 0.000004833 0.000004140 0.000009361 0.000020364 -0.000017312 0.000000878 0.000001328 0.000011256 0.000002554 0.000010741 0.000006131 -0.000001655 -0.000016475 0.000005211 0.000002120 -0.000016738 0.000002981 0.000001091 -0.000033172 0.000000142 0.000024342 -0.000005748 0.000015381 0.000004923 0.000007783 -0.000001076 -0.000001435 -0.000002666 -0.000003116 0.000003880 0.000008070 -0.000003398 0.000012137 0.000001236 -0.000002611 0.000003249 -0.000009980 -0.000007046 0.000009580 -0.000005752 0.000000540 0.000010041 0.000002708 -0.000002421 -0.000000350 -0.000002533 0.000010254 0.000002208 0.000007293 -0.000003970 -0.000007008 0.000001649 0.000002515 -0.000005390 -0.000012487 -0.000001814 -0.000011731 -0.000003659 -0.000008385 0.000001271 264.1940999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:9.3,10.3,16.3,17.3,20.1,21.1/rA:49O1O1NNCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s3;s4;s4;s14;s15;s16;s17;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000071200 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:9.3,10.3,16.3,17.3,20.1,21.1/rA:49O1O1NNCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s3;s4;s4;s14;s15;s16;s17;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19830.inp" -scrdir="/scratch/" chk=000071200-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 000071200 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 16 16 14 14 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 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 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 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 (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| 0.000447 0.000095 0.076097 0.024747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.109160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.0200983350 266 616 266 80 80 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:9.3,10.3,16.3,17.3,20.1,21.1/rA:49O1O1NNCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s3;s4;s4;s14;s15;s16;s17;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957825 0.000000 2.317250 5.269996 0.000000 4.118883 2.322756 5.163480 0.000000 3.484472 3.930312 3.344761 4.850813 0.000000 3.993085 3.000873 4.880491 3.741634 2.272542 0.000000 2.460277 3.135524 2.508154 3.555464 1.601415 2.471011 0.000000 2.857049 2.448790 3.848248 2.509445 2.473055 1.594567 1.570716 0.000000 4.550786 3.160481 4.675419 4.592515 1.560175 1.557914 2.398022 2.443823 0.000000 3.398908 4.871542 3.976800 5.356653 1.531794 2.334804 2.533986 2.862739 2.384774 0.000000 3.732090 4.459626 4.845979 4.801062 2.334282 1.532212 2.930456 2.467388 2.378992 1.365524 0.000000 1.279255 4.384237 1.390459 4.108452 2.645569 3.690291 1.534939 2.583672 3.825451 3.076979 3.676429 0.000000 3.895303 1.280170 4.642253 1.390135 3.656118 2.602095 2.568255 1.531591 3.241620 4.330917 3.852642 3.566712 0.000000 3.701333 5.348124 1.481285 5.768343 3.514130 5.344868 2.965024 4.482408 4.717190 4.549022 5.522483 2.547844 5.062585 0.000000 2.744186 6.588774 1.485054 6.113450 4.670629 6.121893 3.872602 5.033912 6.067453 5.004812 5.879528 2.466098 5.832844 2.527394 0.000000 5.513331 2.748421 6.326068 1.484316 6.084419 4.934426 4.815638 3.869343 5.639730 6.730784 6.146626 5.423155 2.462511 6.746905 7.261641 0.000000 3.559309 3.711108 5.083180 1.485948 5.317505 4.319792 3.952072 2.978855 5.380553 5.513234 4.972951 3.989524 2.554362 6.011622 5.721572 2.530702 0.000000 4.507611 5.261172 2.525332 5.649336 4.575675 6.070875 3.698629 5.005953 5.473628 5.770506 6.552968 3.432359 5.131354 1.545861 3.323413 6.333315 6.019795 0.000000 3.419090 7.644179 2.514956 7.272359 5.003665 6.625451 4.646453 5.818205 6.530029 5.009082 6.043219 3.311984 6.873859 3.383902 1.543312 8.532874 6.818982 4.517751 0.000000 5.881168 3.405387 6.234299 2.519872 6.597738 5.918587 5.201697 4.680110 6.343016 7.458860 7.116031 5.634245 3.317372 6.468469 7.081267 1.543917 3.345514 5.724088 8.497360 0.000000 4.325855 4.567691 6.227038 2.527671 6.014461 4.581399 4.905539 3.641523 5.929027 5.868873 5.042743 4.994950 3.441606 7.266736 6.799117 3.367494 1.544462 7.447609 7.693959 4.518044 0.000000 4.057350 4.641908 3.279280 5.715917 1.101268 3.330327 2.281178 3.474831 2.285790 2.245078 3.311561 3.042025 4.519805 3.071906 4.580439 6.878266 6.206688 4.251289 4.790490 7.210541 7.018035 0.000000 4.864105 3.010598 5.898700 3.775484 3.328832 1.099424 3.448781 2.272507 2.280764 3.322041 2.257273 4.671341 2.768981 6.349295 7.128178 4.777040 4.467132 6.949335 7.678874 5.950530 4.481113 4.345589 0.000000 3.266845 2.748940 2.695916 3.567835 2.195366 3.103048 1.105370 2.197154 2.676208 3.472349 3.871014 2.179865 2.548364 2.661074 4.140933 4.577051 4.243620 3.012977 5.109125 4.708893 5.397419 2.541806 3.940681 0.000000 2.305196 3.346080 3.937711 2.613302 3.113458 2.213082 2.184084 1.099220 3.344418 3.038915 2.532335 2.558055 2.191351 4.884872 4.866405 4.088211 2.496687 5.478671 5.581209 4.972047 2.935939 4.118659 2.779773 3.001776 0.000000 5.444820 4.062906 5.535716 5.597767 2.225677 2.226745 3.420352 3.454498 1.103171 2.686258 2.677079 4.756568 4.253656 5.496875 6.893480 6.598594 6.382168 6.345826 7.180035 7.357899 6.791389 2.681581 2.690670 3.708869 4.258137 0.000000 4.991999 2.483227 4.859844 4.344309 2.249486 2.223548 2.609119 2.686793 1.102395 3.392931 3.379479 4.133323 2.956135 4.677364 6.322191 5.167410 5.373882 5.141628 6.982383 5.730606 6.090462 2.744504 2.692543 2.425759 3.749259 1.818254 0.000000 3.575690 5.906590 4.074181 6.232331 2.336844 3.403462 3.284264 3.797264 3.410458 1.092958 2.207974 3.391408 5.300592 4.727598 4.850612 7.649376 6.209687 6.107579 4.525602 8.320827 6.529977 2.676632 4.354952 4.231091 3.783127 3.576935 4.401313 0.000000 4.175173 5.225992 5.629562 5.262063 3.403182 2.338004 3.879135 3.201866 3.404687 2.206526 1.093393 4.411077 4.513049 6.454977 6.500629 6.607332 5.229541 7.503221 6.555521 7.704327 4.982167 4.342519 2.694086 4.865057 2.953571 3.566926 4.382977 2.692686 0.000000 4.382960 6.424876 2.100979 6.850144 4.198978 6.214834 3.919019 5.464941 5.507003 5.090212 6.211444 3.353114 6.144435 1.107019 2.609690 7.844359 7.013138 2.183763 3.075533 7.528986 8.232079 3.556190 7.257361 3.715292 5.805642 6.162523 5.547325 5.057672 7.109874 0.000000 3.974544 4.871897 2.124684 5.687279 2.742714 4.711545 2.574945 4.119761 3.848960 3.968920 4.959966 2.716825 4.753232 1.101443 3.410270 6.676136 6.129112 2.183707 4.054621 6.546396 7.303502 2.149042 5.707634 2.211412 4.708875 4.541941 3.795440 4.265547 5.969909 1.767759 0.000000 2.349468 6.571715 2.101624 5.711524 5.072185 6.154391 4.061245 4.929245 6.366443 5.252351 5.917553 2.551758 5.661665 3.372707 1.102942 6.859683 5.086647 3.945632 2.176111 6.730131 6.096899 5.202302 7.082530 4.429793 4.558097 7.257085 6.638196 5.151532 6.413759 3.648849 4.206756 0.000000 3.722774 7.061019 2.109365 6.647120 5.423655 6.955351 4.577686 5.805661 6.773467 5.947441 6.847393 3.309731 6.415777 2.585053 1.106299 7.646859 6.330884 2.978932 2.193338 7.244556 7.533195 5.205964 7.949403 4.607118 5.735775 7.615678 6.889392 5.831817 7.527922 2.470322 3.641183 1.792931 0.000000 6.136755 2.363157 6.839477 2.100129 6.107631 4.801246 5.043804 4.039395 5.397862 6.819172 6.164693 5.915924 2.544473 7.112308 7.918927 1.102878 3.393134 6.725803 9.140329 2.175426 4.026976 6.895204 4.477188 4.735271 4.462579 6.256691 4.817351 7.816617 6.658291 8.219130 6.880307 7.624415 8.319858 0.000000 6.010369 3.734061 7.090731 2.106753 6.919710 5.585051 5.649398 4.563055 6.481116 7.396059 6.691941 6.125929 3.304266 7.651264 7.901691 1.106513 2.608277 7.267209 9.149213 2.193227 3.042590 7.777649 5.320535 5.540672 4.563854 7.409744 6.105812 8.280224 6.997923 8.734878 7.637445 7.372115 8.320065 1.793406 0.000000 2.484797 3.969699 4.134000 2.134383 4.704001 4.092815 3.308532 2.641696 5.065824 4.834146 4.499944 3.038884 2.731755 5.204926 4.690005 3.400557 1.103321 5.383975 5.734832 3.984811 2.186565 5.535533 4.495202 3.751382 1.988149 6.081713 5.189892 5.411582 4.805386 6.145334 5.401478 4.042568 5.370286 4.215207 3.657296 0.000000 4.167854 4.363296 5.494237 2.097576 6.205715 5.371729 4.733420 3.960018 6.331107 6.494939 6.043280 4.596191 3.351889 6.387866 5.968074 2.578027 1.107045 6.174322 7.184783 2.998575 2.181163 7.014370 5.522822 4.871512 3.531662 7.366345 6.222477 7.146623 6.313329 7.369269 6.647076 5.246669 6.430797 3.627711 2.461115 1.770986 0.000000 5.539066 5.746864 3.472718 6.448749 5.096607 6.694551 4.452964 5.783014 5.882561 6.404684 7.239074 4.397401 5.832620 2.191757 4.252460 7.010965 6.969518 1.105593 5.286533 6.318768 8.404038 4.600523 7.547129 3.646048 6.376003 6.652732 5.440346 6.746945 8.243803 2.508659 2.527960 4.974563 3.801405 7.285858 7.999727 6.398602 7.124318 0.000000 4.342398 4.315277 2.828217 4.705262 4.399375 5.529847 3.298496 4.372961 5.050047 5.650370 6.224863 3.305295 4.239740 2.198221 3.819389 5.282748 5.219412 1.104548 5.140425 4.654304 6.683774 4.299539 6.301797 2.452925 4.913561 6.006245 4.589947 6.162604 7.170312 3.106944 2.539780 4.207121 3.655982 5.654963 6.242203 4.730650 5.357035 1.790099 0.000000 4.690667 6.016603 2.787531 6.043787 5.433479 6.856046 4.423425 5.650218 6.414372 6.486009 7.258052 3.825364 5.749626 2.200308 3.087479 6.685255 6.207604 1.104856 4.382277 5.943430 7.662091 5.160907 7.733901 3.865891 5.956740 7.322826 6.132377 6.731806 8.136983 2.557302 3.107025 3.603991 2.446842 7.218407 7.527936 5.535580 6.199723 1.789069 1.787131 0.000000 4.151763 7.893188 2.788421 7.830372 4.954621 6.845331 4.862353 6.196198 6.505522 5.083503 6.270839 3.757816 7.268309 3.192130 2.203544 9.070006 7.550630 4.445902 1.105828 8.999169 8.472739 4.507152 7.933809 5.222174 6.125684 7.050980 6.939041 4.551334 6.874888 2.584550 3.746229 3.105773 2.571965 9.584947 9.775941 6.493749 7.966386 5.020854 5.214820 4.437836 0.000000 2.989794 7.469803 2.790843 7.045547 4.624166 6.072058 4.408039 5.406247 6.130499 4.321372 5.297758 3.127853 6.619478 3.870624 2.181481 8.402287 6.526026 5.134214 1.103200 8.565785 7.215441 4.565637 7.103268 5.084872 5.057410 6.721922 6.729018 3.728642 5.690360 3.744967 4.328390 2.496281 3.102537 8.981143 8.964117 5.431555 7.016211 5.953873 5.603364 5.141161 1.793916 0.000000 4.179750 8.606800 3.466848 8.054604 6.095380 7.636574 5.673254 6.771066 7.614374 6.024602 7.009500 4.262921 7.783717 4.307101 2.189625 9.283888 7.462882 5.266080 1.105696 9.186611 8.301122 5.894240 8.669277 6.122356 6.437100 8.269400 8.064889 5.479250 7.435063 3.902350 5.074706 2.533073 2.525412 9.966364 9.833190 6.374178 7.723385 6.018814 5.930104 4.931925 1.789661 1.790254 0.000000 6.981065 4.172916 7.294699 3.469828 7.607921 6.843588 6.259921 5.699687 7.243804 8.496127 8.103375 6.733758 4.267568 7.450328 8.122424 2.189760 4.275577 6.593302 9.562153 1.105771 5.282092 8.204284 6.768403 5.714460 6.009884 8.215491 6.556533 9.384787 8.671382 8.496334 7.516912 7.767564 8.222747 2.534039 2.522033 5.011239 3.825364 7.090651 5.521733 6.783168 10.053773 9.657922 10.230248 0.000000 5.547030 4.132302 5.940564 2.792548 6.823341 6.315353 5.307105 4.908238 6.804219 7.605787 7.346726 5.430430 3.762897 6.310603 6.582133 2.204468 3.130435 5.537039 8.036655 1.105860 4.406366 7.412411 6.468383 4.897882 5.012369 7.868780 6.300353 8.367848 7.895801 7.321868 6.568651 6.122398 6.693430 3.105542 2.574374 3.648210 2.489148 6.237778 4.550696 5.560274 8.625085 8.156334 8.622851 1.789255 0.000000 5.748807 2.965476 5.729720 2.800868 6.049372 5.651272 4.720025 4.459917 5.811336 7.087722 6.894193 5.268287 3.140118 5.742938 6.696056 2.182062 3.829875 4.915385 8.113394 1.103295 5.132049 6.540896 5.792860 4.038681 4.952449 6.816804 5.091009 7.956627 7.612767 6.796123 5.758286 6.511989 6.794552 2.492912 3.102531 4.249059 3.671224 5.398505 3.820124 5.248085 8.496778 8.252595 8.862430 1.790201 1.794786 0.000000 4.447942 5.588820 6.502866 3.474248 6.649480 5.387862 5.529230 4.418406 6.749334 6.356675 5.604882 5.334840 4.407787 7.680840 6.844120 4.282401 2.188605 7.906034 7.660999 5.259946 1.105528 7.622465 5.378663 6.100969 3.541773 7.603966 6.996723 6.870340 5.423427 8.574544 7.835604 6.015304 7.590047 5.043465 3.856602 2.528335 2.505171 8.922144 7.230013 7.994147 8.536644 7.156200 8.140862 6.006266 4.948903 5.923032 0.000000 5.376402 4.759852 7.163554 2.786400 6.787770 5.156663 5.700431 4.343792 6.495365 6.720103 5.793422 5.947943 3.827169 8.105847 7.794158 3.150898 2.202192 8.161633 8.750025 4.419306 1.105377 7.805150 4.847960 6.072079 3.817854 7.321831 6.543945 7.456003 5.717031 9.113319 8.098149 7.103035 8.474154 3.703911 2.529531 3.111922 2.557800 9.066339 7.308713 8.396247 9.508730 8.298379 9.366010 4.988863 4.438756 5.175825 1.791385 0.000000 4.179291 4.431968 6.163985 2.834026 5.450198 3.822033 4.584859 3.195769 5.285309 5.126384 4.158415 4.829048 3.320220 7.200274 6.837626 3.880653 2.194783 7.575419 7.573676 5.158886 1.104601 6.508379 3.662104 5.220981 2.453122 6.044866 5.592562 5.800124 3.985529 8.142067 7.107084 6.234403 7.675186 4.318001 3.730710 2.537843 3.103386 8.505707 6.861775 7.907490 8.287196 6.977015 8.253629 5.969901 5.187220 5.619743 1.788594 1.788399 0.000000 C17H28N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:9.3,10.3,16.3,17.3,20.1,21.1/rA:49O1O1NNCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s3;s4;s4;s14;s15;s16;s17;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3734835 0.2291731 0.1981938 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= 16653 NPrTT= 83146 LenC2= 15125 LenP2D= 47353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.40D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.811106620990 -922.683100391706 0.128006229284 -923.104314723794 -0.421214332088 -923.156690448537 -0.052375724743 -923.312120419044 -0.155429970507 -923.321696311937 -0.009575892893 -923.322757426219 -0.001061114281 -923.322879263235 -0.000121837016 -923.322902518420 -0.000023255185 -923.322940943739 -0.000038425319 -923.322939544341 0.000001399398 -923.322941749563 -0.000002205222 -923.322941744934 0.000000004629 -923.322941843851 -0.000000098917 -923.322941849426 -0.000000005576 -923.322941849465 -0.000000000038 -923.322941849521 -0.000000000057 -923.322941849548 -0.000000000026 -923.322941850 18 9.185783931392e+02 -5.836021512683e+03 2.151100079359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064448. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.40D+02 5.51D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.34D+02 2.35D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.88D-01 3.26D-02. 147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.19D-05 6.72D-04. 71 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.80D-09 4.82D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.00D-13 4.10D-08. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.31D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 664 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.353 1.164 193.065 -5.138 2.839 185.974 340.716 -7.937 301.126 -25.807 -1.645 356.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5962.600S Thu Jun 8 20:07:01 2017 -18.72293 -18.71221 -14.02788 -14.01898 -9.98917 -9.98011 -9.94348 -9.92963 -9.92701 -9.92247 -9.91286 -9.91015 -9.90156 -9.90022 -9.89763 -9.89075 -9.89026 -9.88741 -9.88614 -9.88232 -9.88117 -0.93558 -0.92536 -0.84853 -0.83799 -0.79958 -0.70407 -0.69545 -0.68824 -0.67593 -0.66154 -0.64749 -0.62555 -0.58944 -0.58354 -0.57326 -0.57081 -0.53109 -0.50128 -0.48366 -0.47043 -0.46564 -0.45906 -0.44632 -0.43827 -0.42853 -0.42005 -0.40608 -0.40036 -0.39089 -0.38430 -0.37951 -0.37234 -0.37005 -0.35425 -0.35031 -0.34693 -0.34357 -0.33722 -0.33652 -0.33172 -0.32830 -0.32157 -0.31829 -0.31593 -0.31370 -0.30728 -0.30375 -0.30209 -0.30120 -0.29643 -0.29015 -0.28076 -0.27350 -0.26697 -0.20786 -0.19876 -0.19473 -0.18982 -0.18283 -0.02488 -0.01967 -0.00833 0.06767 0.07689 0.08180 0.08825 0.09012 0.09636 0.10124 0.10376 0.10663 0.10911 0.11279 0.11720 0.12297 0.12603 0.12951 0.13728 0.14033 0.14705 0.14953 0.15158 0.15675 0.15771 0.15933 0.16375 0.16554 0.16983 0.17349 0.17624 0.17771 0.17972 0.18603 0.18705 0.19502 0.19980 0.20078 0.20804 0.20902 0.21191 0.21633 0.22227 0.22379 0.23623 0.23916 0.24270 0.25216 0.25608 0.26058 0.26394 0.26827 0.27492 0.28212 0.28874 0.29555 0.29698 0.30192 0.30493 0.31182 0.31791 0.32011 0.32816 0.33360 0.33526 0.34296 0.35020 0.36373 0.36718 0.37284 0.37886 0.38669 0.39551 0.40214 0.40463 0.41759 0.42039 0.42380 0.43052 0.43339 0.43572 0.44345 0.45249 0.45665 0.46534 0.47572 0.49464 0.50717 0.51161 0.51668 0.52044 0.53110 0.53262 0.54762 0.57205 0.57877 0.58484 0.59397 0.60571 0.62709 0.63744 0.65794 0.67115 0.67517 0.71143 0.71886 0.74747 0.75862 0.78665 0.79887 0.81977 0.83176 0.85607 0.85850 0.87454 0.88268 0.89395 0.90505 0.90894 0.91071 0.94494 0.94779 0.96687 0.97737 0.98267 0.99854 1.01167 1.02117 1.03090 1.04397 1.04937 1.05726 1.06826 1.08179 1.08781 1.08989 1.09774 1.09949 1.10978 1.11628 1.12449 1.13256 1.15173 1.15571 1.17026 1.18296 1.19381 1.21629 1.23325 1.24248 1.24719 1.26387 1.29573 1.31671 1.32250 1.38274 1.40198 1.42463 1.44778 1.49530 1.50058 1.51413 1.56664 1.79040 1.80006 22.39832 22.49392 22.50420 22.52223 22.53159 22.53607 22.54311 22.60271 22.61945 22.62960 22.63958 22.64589 22.65739 22.68667 22.70844 22.72033 22.73029 31.53256 31.53509 41.60266 41.61046 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 O O N N 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 -0.307039 -0.299927 -0.134116 -0.124985 -0.219395 -0.273676 -0.286576 -0.262428 -0.540319 -0.218753 -0.205192 0.228439 0.179238 -0.382705 -0.345954 -0.351203 -0.407329 -0.651897 -0.664354 -0.667818 -0.651279 0.226247 0.259229 0.277627 0.295161 0.248591 0.269839 0.233576 0.236956 0.221121 0.239571 0.256918 0.201326 0.256492 0.202982 0.283384 0.212433 0.219877 0.231195 0.216616 0.204430 0.250759 0.215540 0.214435 0.205327 0.248191 0.219820 0.211477 0.228147 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 O O N N C C C C C C C C C C C C C C C C C -0.307039 -0.299927 -0.134116 -0.124985 0.006852 -0.014447 -0.008948 0.032733 -0.021889 0.014824 0.031763 0.228439 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