Gaussian 09 GINC-KIMIK2064 CBGUSER 000213441 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.23109999999974 0 1 AuxInfo=1/0/N:18,19,26,27,28,17,16,9,10,11,12,22,21,13,20,23,24,14,15,25,8,6,7,1,2,3,4,5/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(26,27)/CRV:6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:57O1O1OOONNNCCCCCC3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s1s7;s2s8s13;s14;s16;s8;s8;s17;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17560.inp" -scrdir="/scratch/" chk=000213441.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213441 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 14 15 23 26 24 27 25 28 9 10 13 11 12 14 15 18 19 11 29 30 12 31 32 33 34 35 36 15 37 38 16 17 39 20 40 41 42 43 44 45 46 21 22 24 47 23 48 25 25 49 50 51 52 53 54 55 56 57 1.2214 1.2264 1.3734 1.4511 1.3662 1.4527 1.3867 1.4546 1.502 1.502 1.4961 1.4853 1.4883 1.408 1.3878 1.4806 1.4777 1.5422 1.1109 1.1149 1.5432 1.1109 1.1117 1.1105 1.1158 1.1161 1.1129 1.532 1.1155 1.1111 1.492 1.3342 1.0929 1.4784 1.0953 1.1014 1.11 1.1016 1.1014 1.1076 1.1031 1.3925 1.4055 1.4134 1.0878 1.3975 1.0851 1.421 1.4089 1.0944 1.0934 1.0976 1.0968 1.093 1.0958 1.097 1.0912 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 25 9 9 10 11 11 12 15 15 18 6 6 6 11 11 29 6 6 6 12 12 31 7 7 7 9 9 33 7 7 7 10 10 35 6 6 6 15 15 37 1 1 7 2 2 8 14 14 17 16 16 20 8 8 8 41 41 42 8 8 8 44 44 45 17 17 21 20 20 24 20 20 23 3 3 22 4 4 21 5 5 23 3 3 3 49 49 50 4 4 4 52 52 53 5 5 5 55 55 56 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 10 13 13 12 14 14 18 19 19 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 7 16 16 8 13 13 17 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 22 22 24 47 47 23 48 48 22 25 25 21 25 25 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.7551 118.7523 114.2735 110.363 110.5309 110.3362 112.5331 122.7228 118.3539 119.33 123.1985 116.6837 109.0185 113.077 108.2661 110.4157 109.6361 106.3417 109.1884 108.3881 113.1369 109.15 109.8626 107.0226 111.1078 110.9822 107.6382 110.1983 109.8695 106.9201 111.3598 109.4606 107.8211 110.0157 110.4081 107.6777 108.8979 113.8739 109.6799 107.3756 110.6239 106.3524 120.1112 122.9053 116.6654 120.4307 120.6291 118.8334 122.6517 114.176 123.1096 122.8632 122.3518 114.785 110.2698 109.9306 111.5041 108.044 109.2873 107.7071 111.2197 111.1395 110.4073 107.3343 107.9378 108.6767 119.209 119.7673 121.0203 119.5789 121.9142 118.5066 119.1689 119.3985 121.4226 124.8808 113.8818 121.2247 111.9865 127.3457 120.6611 122.2652 119.1565 118.3352 110.3136 110.33 101.5605 111.962 110.9157 111.3003 110.2529 109.7323 101.617 110.8019 111.9842 112.0924 109.6446 110.4845 101.9035 111.4036 111.1011 111.9118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 37 37 38 38 1 1 7 7 14 14 39 39 16 16 40 40 17 17 22 22 17 17 21 21 20 20 47 47 20 20 48 48 3 3 22 22 4 4 21 21 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 22 25 49 50 51 21 25 52 53 54 23 24 55 56 57 11 29 30 11 29 30 12 31 32 12 31 32 15 37 38 15 37 38 9 33 34 9 33 34 10 35 36 10 35 36 1 16 1 16 2 13 2 13 41 42 43 41 42 43 44 45 46 44 45 46 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 2 8 2 8 2 8 17 39 17 39 20 40 20 40 21 22 21 22 24 47 24 47 23 48 23 48 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 23 -3.0296 178.2565 -60.3374 63.8874 -178.0006 178.168 -0.8878 -55.5433 66.767 -174.4393 62.4322 -123.3294 -65.6588 57.5024 176.572 60.6723 -62.5523 179.8866 -176.9949 59.7805 -57.7806 -60.1216 -178.9191 62.5568 177.4313 58.6337 -59.8904 69.6568 -50.1251 -169.1562 -167.9947 72.2234 -46.8077 54.371 177.3566 -65.9625 -97.0015 25.9842 142.665 -53.8651 -175.7341 67.4013 98.8751 -22.9939 -139.8585 163.1279 -23.1611 13.3178 -172.9712 3.0171 179.2821 172.5058 -11.2292 -129.4838 -10.4618 108.9179 60.3534 179.3753 -61.245 -160.3092 -40.784 79.8916 9.4374 128.9626 -110.3617 -57.0498 179.5147 61.9537 67.7482 -55.6874 -173.2483 -175.4078 61.1566 -56.4043 55.9604 177.5071 -63.784 174.2823 -64.1711 54.5378 -68.6561 52.8906 171.5995 -104.2799 79.4628 19.4557 -156.8016 135.112 -41.1453 -81.5551 95.6458 104.9256 -77.8735 177.4707 -2.5775 0.5195 -179.5287 124.2696 -56.3946 -55.6855 123.6503 179.9202 -0.2682 0.593 -179.5955 -179.0091 -0.1444 0.3144 179.1791 -179.9034 -0.776 0.2787 179.4061 -179.683 -1.0581 1.4761 -179.8991 -6.0791 179.6372 175.1546 0.8709 4.5715 179.0371 -174.4107 0.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 342 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= 25651 NPrTT= 129961 LenC2= 18879 LenP2D= 56273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.67D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00227 0.00278 0.00312 0.00463 0.00499 0.00583 0.00633 0.00674 0.00739 0.00857 0.00950 0.01010 0.01021 0.01051 0.01206 0.01702 0.01820 0.01845 0.01918 0.01958 0.01972 0.02023 0.02026 0.02047 0.02091 0.02301 0.02480 0.02530 0.02550 0.02715 0.03010 0.03193 0.03693 0.04111 0.04495 0.04711 0.05023 0.05178 0.05325 0.05528 0.06000 0.06139 0.06328 0.07248 0.07272 0.07540 0.07629 0.07797 0.08723 0.08831 0.08887 0.08920 0.09140 0.09757 0.09947 0.09967 0.10104 0.10366 0.10598 0.10684 0.10920 0.12466 0.13349 0.14727 0.15313 0.15631 0.15873 0.15934 0.15972 0.15991 0.15997 0.16011 0.16015 0.16017 0.16024 0.16051 0.16110 0.16127 0.16198 0.16211 0.16272 0.16547 0.16708 0.16901 0.18262 0.20134 0.21575 0.22252 0.22780 0.23206 0.23663 0.23874 0.24247 0.24424 0.24849 0.24940 0.24976 0.25007 0.25943 0.26387 0.27035 0.27119 0.28184 0.28569 0.29119 0.29396 0.30271 0.31108 0.31650 0.31884 0.31993 0.32088 0.32139 0.32307 0.32377 0.32447 0.32498 0.32526 0.32569 0.32646 0.32781 0.33206 0.33287 0.33345 0.33474 0.33519 0.33588 0.33722 0.33915 0.33945 0.34014 0.34201 0.34243 0.34272 0.34287 0.34407 0.34435 0.34624 0.34765 0.35020 0.35141 0.35180 0.35458 0.35602 0.36374 0.37319 0.38037 0.39014 0.39576 0.41457 0.43115 0.44583 0.44997 0.45725 0.46690 0.47719 0.48975 0.51201 0.52361 0.55614 0.56935 0.62721 0.85498 0.92565 RFO step: Lambda=-2.27536718D-08. 1 2 3 0.00168087 0.00000119 0.00000000 0.00000083 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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2.77377 2.07770 2.09236 2.07989 2.09158 2.08906 2.08095 2.09596 2.67836 2.69346 2.66783 2.06856 2.65978 2.06560 2.70837 2.68911 2.09201 2.09263 2.07842 2.09239 2.08236 2.07980 2.08225 2.09018 2.07975 2.05123 2.04605 2.04204 1.92992 1.96002 1.95089 1.97099 2.23760 2.07453 2.07918 2.16531 2.03607 1.92055 1.94244 1.90218 1.90791 1.91122 1.87891 1.92453 1.89696 1.94657 1.90684 1.90449 1.88367 1.92964 1.93930 1.90497 1.90687 1.89529 1.88674 1.92709 1.87646 1.90578 1.94254 1.90584 1.90560 1.97261 1.96106 1.88298 1.83885 1.92354 1.88317 2.09633 2.11792 2.06893 2.13309 2.09510 2.05495 2.08455 2.09465 2.10398 2.23051 2.01768 2.03499 1.92957 1.88990 1.93024 1.90820 1.89451 1.91133 1.90483 1.91638 1.94751 1.88255 1.88368 1.92733 2.06318 2.14900 2.07096 2.11689 2.10722 2.05898 2.10218 2.08733 2.09365 2.16551 2.00904 2.10863 2.03981 2.14285 2.09811 2.14500 2.06838 2.06855 1.93910 1.94397 1.83388 1.91527 1.91477 1.91529 1.91989 1.93572 1.83079 1.92370 1.91689 1.93494 1.92965 1.92150 1.83054 1.92846 1.93146 1.92011 -0.03186 3.10983 -1.04577 1.09525 -3.11528 2.22051 -0.99559 -1.09059 1.04212 3.13207 1.03058 -2.16571 -1.12384 1.01189 3.07685 1.02276 -1.09493 3.11872 -3.06808 1.09742 -0.97212 -1.02442 -3.11418 1.09442 3.06129 0.97152 -1.10306 1.06209 -1.01618 -3.08984 -3.04023 1.16469 -0.90898 0.96101 3.08147 -1.12267 -2.16710 -0.04663 2.03241 -0.95895 -3.08113 1.13666 2.17053 0.04835 -2.01704 3.12743 -0.01523 0.00002 3.14055 -0.04970 3.08214 -3.11080 0.02105 -2.06688 0.02319 2.11749 1.00011 3.09017 -1.09871 -2.53758 -0.47747 1.66539 0.68269 2.74280 -1.39752 -0.97894 -3.11845 1.11058 1.15926 -0.98025 -3.03441 -3.06942 1.07425 -0.97990 0.97606 3.05864 -1.11951 3.05983 -1.14077 0.96426 -1.16763 0.91495 3.01999 -1.95763 1.19349 0.19000 -2.94207 2.21719 -0.91487 -0.00161 3.13766 3.14106 -0.00285 -3.13715 0.00186 0.00678 -3.13740 -3.12705 0.00456 0.01715 -3.13443 -3.12963 -0.00297 0.02149 -3.13504 3.13441 -0.01464 -0.01721 3.11692 3.07775 0.00865 -0.04931 -3.11841 3.12469 -0.01701 -0.00941 3.13208 -0.00819 -3.09508 3.13349 0.04660 0.08694 -3.10692 -3.13157 -0.04224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.008043 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.453068e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 14 15 23 26 24 27 25 28 9 10 13 11 12 14 15 18 19 11 29 30 12 31 32 33 34 35 36 15 37 38 16 17 39 20 40 41 42 43 44 45 46 21 22 24 47 23 48 25 25 49 50 51 52 53 54 55 56 57 1.2793 1.2749 1.4065 1.465 1.4049 1.4802 1.4033 1.4815 1.4866 1.489 1.4864 1.4749 1.4782 1.403 1.3884 1.4733 1.4736 1.5429 1.1183 1.1044 1.5396 1.1064 1.1179 1.0992 1.1097 1.1017 1.1091 1.5415 1.1137 1.1072 1.4903 1.3687 1.0942 1.4678 1.0995 1.1072 1.1006 1.1068 1.1055 1.1012 1.1091 1.4173 1.4253 1.4117 1.0946 1.4075 1.0931 1.4332 1.423 1.107 1.1074 1.0999 1.1072 1.1019 1.1006 1.1019 1.1061 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 25 9 9 10 11 11 12 15 15 18 6 6 6 11 11 29 6 6 6 12 12 31 7 7 7 9 9 33 7 7 7 10 10 35 6 6 6 15 15 37 1 1 7 2 2 8 14 14 17 16 16 20 8 8 8 41 41 42 8 8 8 44 44 45 17 17 21 20 20 24 20 20 23 3 3 22 4 4 21 5 5 23 3 3 3 49 49 50 4 4 4 52 52 53 5 5 5 55 55 56 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 10 13 13 12 14 14 18 19 19 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 7 16 16 8 13 13 17 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 22 22 24 47 47 23 48 48 22 25 25 21 25 25 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.5243 117.2213 117.0099 110.5769 112.306 111.7786 112.9261 128.2044 118.8641 119.1271 124.0568 116.665 110.0371 111.2947 108.9876 109.313 109.5085 107.653 110.2676 108.6881 111.5311 109.2541 109.1187 107.925 110.5582 111.1167 109.1449 109.2548 108.5954 108.1012 110.4137 107.513 109.1914 111.2984 109.1954 109.1879 113.0187 112.3617 107.8861 105.3605 110.2113 107.8974 120.1106 121.3487 118.5408 122.2154 120.0422 117.7401 119.4375 120.0158 120.5466 127.7964 115.6028 116.6006 110.5582 108.2821 110.5946 109.3298 108.5478 109.5121 109.1364 109.7985 111.5885 107.8665 107.9266 110.4239 118.2147 123.1273 118.6556 121.2894 120.7354 117.9699 120.4482 119.5945 119.9559 124.0727 115.1127 120.8146 116.8797 122.7689 120.213 122.9078 118.501 118.5193 111.1032 111.3808 105.0739 109.7361 109.7078 109.7392 109.9971 110.9061 104.901 110.2342 109.8259 110.856 110.5618 110.092 104.8806 110.4931 110.6664 110.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 37 37 38 38 1 1 7 7 14 14 39 39 16 16 40 40 17 17 22 22 17 17 21 21 20 20 47 47 20 20 48 48 3 3 22 22 4 4 21 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 22 25 49 50 51 21 25 52 53 54 23 24 55 56 57 11 29 30 11 29 30 12 31 32 12 31 32 15 37 38 15 37 38 9 33 34 9 33 34 10 35 36 10 35 36 1 16 1 16 2 13 2 13 41 42 43 41 42 43 44 45 46 44 45 46 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 2 8 2 8 2 8 17 39 17 39 20 40 20 40 21 22 21 22 24 47 24 47 23 48 23 48 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 -1.812 178.1923 -59.9295 62.7413 -178.5033 127.1917 -57.0821 -62.539 59.669 179.4059 59.0034 -124.1288 -64.3893 57.9789 176.2903 58.6002 -62.7311 178.6933 -175.7821 62.8865 -55.6891 -58.6902 -178.4255 62.7109 175.3957 55.6604 -63.2032 60.8526 -58.2249 -177.0373 -174.1876 66.7348 -52.0775 55.0737 176.5667 -64.3136 -124.063 -2.57 116.5497 -54.9505 -176.5406 65.1161 124.2749 2.6848 -115.6586 179.1281 -0.9357 0.0361 179.9722 -2.8564 176.5917 -178.2331 1.215 -118.4063 1.3436 121.3383 57.3082 177.0581 -62.9472 -145.5127 -27.4743 95.2988 39.0064 157.0447 -80.1822 -56.0974 -178.6843 63.6212 66.4111 -56.1758 -173.8704 -175.8745 61.5386 -56.156 55.9224 175.2442 -64.1418 175.3147 -65.3635 55.2505 -66.9026 52.4192 173.0333 -112.1357 68.4037 10.9157 -168.5449 127.0669 -52.3937 -0.0993 179.7703 179.9654 -0.165 -179.742 0.1072 0.3891 -179.7617 -179.1614 0.271 0.9907 -179.577 -179.3083 -0.1651 1.2335 -179.6234 179.5824 -0.8559 -0.9877 178.574 176.3384 0.4968 -2.8277 -178.6693 179.028 -0.9766 -0.5321 179.4633 -0.4613 -177.3285 179.5429 2.6757 4.9788 -178.0139 -179.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.23109999999974 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0.12455 -0.17450 0.06956 -0.03891 -0.00053 -0.00283 -0.01070 0.00336 -0.07706 0.05784 0.07598 0.04768 0.02018 0.00843 -0.04146 0.00443 -0.00402 -0.00013 -0.00100 -0.00276 -0.00953 0.00444 0.01885 -0.00014 0.00188 0.00037 -0.00403 -0.00454 0.03407 -0.00420 0.01897 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.5842 3.0574 -2.4026 4.1988 -118.0378 -164.0686 -177.6249 6.0456 -5.7130 -5.6439 35.2060 -10.8248 -24.3811 6.0456 -5.7130 -5.6439 -97.5945 14.8298 -104.3063 35.8393 68.9273 -69.4924 146.3745 26.1681 20.6515 15.4898 -17216.5223 -1485.9456 -3852.9918 -482.3556 596.6762 -611.6740 -677.9168 1131.1129 -660.6427 -3167.1325 -3657.3062 -902.4554 30.9891 301.8608 -262.7578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:18,19,26,27,28,17,16,9,10,11,12,22,21,13,20,23,24,14,15,25,8,6,7,1,2,3,4,5/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(26,27)/CRV:6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:57O1O1OOONNNCCCCCC3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s1s7;s2s8s13;s14;s16;s8;s8;s17;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3494320 0.0506243 0.0457071 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= 312 313 313 313 313 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 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= 25651 NPrTT= 129961 LenC2= 18097 LenP2D= 53908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 313 313 313 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1317.64298341403 -1317.54728221612 0.095701197910 -1317.94699486941 -0.399712653293 -1317.93203476532 0.014960104094 -1318.07108819596 -0.139053430636 -1318.11341217659 -0.042323980639 -1318.11458689444 -0.001174717841 -1318.11513959353 -0.000552699094 -1318.11519653408 -0.000056940556 -1318.11520096005 -0.000004425961 -1318.11539928884 -0.000198328795 -1318.11540866254 -0.000009373699 -1318.11540714708 0.000001515458 -1318.11540887836 -0.000001731284 -1318.11540893938 -0.000000061019 -1318.11540894091 -0.000000001528 -1318.11540894113 -0.000000000220 -1318.11540894112 0.000000000014 -1318.11540894 18 1.312888412831e+03 -8.240100159059e+03 3.028055092460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.23277298e-01 1.20287599e+00 -9.45249506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002773660 -0.063751000 -0.036116785 0.043714286 0.012881493 0.052855154 0.012733154 -0.000609949 -0.004508812 -0.001073410 0.003310508 0.010612884 0.006749846 -0.005442165 -0.001626007 0.006384876 -0.015424351 0.004051035 -0.000629615 -0.002499874 0.013357028 -0.005885364 0.010699592 -0.010350035 -0.008634643 0.012919998 -0.000595081 -0.004830221 0.008514934 -0.003536844 0.000934142 0.008649185 -0.004767643 -0.000655367 -0.001417721 -0.012050586 -0.007215581 0.001962040 -0.005749077 -0.013897403 0.052665731 0.022503863 -0.036081319 -0.013885308 -0.030021913 -0.014729247 0.002709162 -0.015705996 0.016841214 -0.002475944 0.016057901 0.005328447 -0.004290339 0.007023732 0.002371105 -0.004957500 -0.002786567 -0.009678373 -0.006286978 -0.001622433 0.005655468 -0.001259476 -0.000988888 0.001753340 0.001627910 -0.005712898 -0.005393708 0.005618778 0.009325531 -0.016139072 -0.008904218 -0.006775225 -0.011561123 -0.007513866 0.002870768 0.012447987 0.003956514 0.003094266 -0.002501773 -0.001931331 0.014127684 0.015086672 -0.002936167 0.002052193 0.000841438 -0.005248171 -0.000541407 0.000487095 -0.004127616 -0.004762462 0.001965293 0.001778197 0.000279885 0.003589003 -0.000346045 0.002304818 -0.003389265 -0.005066934 -0.001970403 0.001240108 -0.004134541 0.003940909 0.002802196 0.006548612 0.006194381 0.001028389 -0.002315763 0.003924255 0.001680569 0.003304948 -0.001078940 0.001864520 0.003289596 -0.003026020 0.004891338 0.003907441 0.001117373 -0.006500136 -0.000548446 0.000499502 -0.003294545 -0.000060674 -0.000817471 -0.001593954 -0.003126060 -0.006184371 -0.000425010 0.002661443 -0.003136927 0.000164844 0.001592689 0.003643600 0.001016781 -0.001071396 0.003073146 -0.003548668 -0.001902084 -0.001581423 -0.002186824 0.000351008 0.002810464 -0.001039757 -0.002679920 -0.004586894 -0.002335780 -0.007009776 -0.002965802 -0.005471315 0.001164647 -0.007040256 -0.000634312 -0.003172588 -0.007906121 0.003486790 0.002133471 0.003051838 0.004991958 0.006914726 0.000916658 0.004961512 0.004639748 0.004966438 0.001215968 0.002993919 -0.003076955 -0.004816641 0.009646006 -0.000637033 0.005140425 0.007953900 -0.002428033 0.063751000 0.011300063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.15351665466 -1318.15353245819 -0.000015803528 -1318.15353235130 0.000000106887 -1318.15353250553 -0.000000154231 -1318.15353252806 -0.000000022531 -1318.15353253281 -0.000000004749 -1318.15353253311 -0.000000000301 -1318.15353253318 -0.000000000070 -1318.15353253 8 1.311854370551e+03 -8.092317896138e+03 2.954559884197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 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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-0.196165 -0.193155 -0.185576 -0.182454 -0.086101 -0.030102 -0.029709 -0.010380 0.016028 0.043382 0.051525 0.063038 0.064796 0.069559 0.077068 0.077577 0.086868 0.091709 0.092807 0.096942 0.099714 0.102615 0.111598 0.114418 0.118784 0.122157 0.126663 0.127907 0.131051 0.135062 0.136950 0.144506 0.150198 0.155059 0.158147 0.161159 0.162925 0.165944 0.168245 0.168687 0.172347 0.175563 0.178455 0.178728 0.181440 0.183687 0.187187 0.189434 0.191569 0.195724 0.201470 0.205811 0.210376 0.214501 0.221098 0.221376 0.223960 0.227813 0.232940 0.233962 0.238449 0.242901 0.247516 0.259381 0.260525 0.268046 0.272878 0.273913 0.275678 0.280669 0.291167 0.292857 0.295014 0.297543 0.302899 0.305946 0.307888 0.310654 0.317757 0.319741 0.325629 0.331858 0.333671 0.337790 0.343641 0.346894 0.351881 0.358781 0.360232 0.364928 0.369890 0.375095 0.382052 0.388990 0.399580 0.407415 0.410952 0.419361 0.422369 0.424450 0.435478 0.439103 0.443133 0.444957 0.450656 0.459387 0.469280 0.474931 0.477269 0.478565 0.493976 0.501825 0.512157 0.516535 0.522055 0.528800 0.537374 0.542401 0.553563 0.571538 0.580506 0.597847 0.608997 0.626862 0.630318 0.637910 0.646231 0.659997 0.688132 0.692150 0.709593 0.714668 0.745468 0.756826 0.760249 0.766110 0.777381 0.784559 0.799065 0.806630 0.815820 0.828305 0.837633 0.843155 0.844074 0.860189 0.865400 0.871023 0.874409 0.878756 0.891264 0.900648 0.912391 0.915997 0.917170 0.933972 0.940689 0.956486 0.968466 0.980238 0.983537 0.989696 0.996957 1.010500 1.022215 1.026525 1.029909 1.039499 1.049063 1.059080 1.066730 1.073068 1.073715 1.080645 1.091322 1.099573 1.104412 1.108344 1.122428 1.126170 1.131567 1.139150 1.155609 1.160337 1.173044 1.179232 1.186018 1.188537 1.191254 1.200084 1.204744 1.216476 1.243958 1.256558 1.280553 1.292402 1.328995 1.356206 1.413008 1.429155 1.467701 1.499465 1.516315 1.553200 1.703818 1.712985 1.726889 1.749354 1.799281 22.270581 22.440942 22.467392 22.504865 22.520742 22.521625 22.529777 22.531323 22.531482 22.565071 22.577085 22.582839 22.598484 22.628157 22.630220 22.664331 22.680791 22.721274 22.764599 22.800814 31.484414 31.515267 31.532034 41.540985 41.555345 41.568682 41.571855 41.579237 29.116471 29.117322 29.117381 29.117821 29.117925 22.047200 22.046364 22.049334 15.957366 15.958013 15.955434 15.955195 15.955629 15.958263 15.957396 15.958575 15.956416 15.958518 15.957717 15.957473 15.957307 15.957003 15.957426 15.954357 15.953578 15.952860 15.953511 15.953051 2.480393 2.516435 2.623710 2.391296 2.351753 1.850760 2.111739 2.021506 1.587411 1.636677 1.486082 1.649850 1.670008 1.675063 1.521267 1.624376 1.684940 1.636032 1.623584 1.623701 1.523898 1.641230 1.617818 1.577627 1.505376 1.510053 1.338867 1.383000 1.442302 1.602328 1.447580 1.356516 1.355645 1.390681 1.342910 1.194540 1.327800 1.171094 1.191034 1.231268 1.454537 1.277449 1.305350 1.473024 1.316895 1.241058 1.269656 1.172040 1.028867 1.436629 1.455992 1.329057 1.410441 1.330775 1.301353 1.562003 1.556697 1.564015 1.488743 1.194687 1.617251 1.657730 1.849713 1.656703 1.717957 1.588448 2.049458 1.912173 2.240238 1.770137 1.945566 2.131311 1.759295 2.214209 2.357728 1.809870 1.707073 1.579729 2.047219 1.756717 1.865622 2.041030 1.905532 1.798484 1.703703 1.539451 1.304695 1.218196 1.294652 1.691934 1.404155 1.337345 1.377537 1.367069 1.472092 1.291788 1.508094 1.339100 1.597480 1.485596 1.291699 1.347630 1.435792 1.101226 1.325100 1.476964 1.436707 1.270259 1.388560 1.303342 1.145629 1.375174 1.107746 1.320706 1.414198 1.403298 1.221838 1.668904 1.548045 1.324106 1.235860 1.420493 1.749510 1.379845 1.300709 1.478427 2.215808 1.378922 1.454476 1.779958 1.356000 1.474227 1.652605 1.444522 1.451062 1.498696 1.701799 1.475464 1.493012 1.463091 1.498384 1.777184 1.561870 1.751916 1.667837 1.949064 1.746824 1.536413 1.909949 1.597825 2.046247 1.673828 1.805990 2.027547 1.734528 1.906777 1.889412 1.765647 2.001052 1.660239 2.006578 1.789807 1.720163 1.977427 1.955705 2.255332 1.768966 1.987532 1.943546 2.083539 2.422960 2.031063 1.983862 2.176492 2.734160 2.111863 2.438373 1.934312 2.124060 2.328249 1.795617 1.999931 2.473956 2.499173 1.677931 2.003952 2.066142 1.934271 2.336506 2.777567 2.132598 2.082026 2.060521 2.378231 2.697902 2.471733 2.158644 2.092224 2.330118 2.569809 2.313602 2.297268 2.366174 2.437277 2.613621 2.538294 2.427584 2.272875 2.431207 2.671351 2.580138 2.507256 2.560786 2.652642 2.744292 2.770660 2.770367 2.613013 2.770299 2.764468 2.716904 2.786063 2.845717 2.855876 2.741692 3.005951 2.977781 2.824048 2.769053 2.846915 2.800223 2.732152 2.809212 2.740210 2.836060 2.695134 2.741095 2.778457 2.633627 2.700260 2.717142 2.707805 2.734825 2.692504 2.759106 2.762315 2.672017 2.708223 2.798111 2.757998 2.686661 2.778229 2.768863 2.814323 2.900157 2.654949 2.713970 2.749546 2.813842 2.759711 2.782088 2.711664 2.769608 2.861639 2.938987 2.858769 2.981571 2.803532 2.825658 2.960821 2.892178 2.904238 3.792375 3.460306 2.975123 3.375083 4.022834 5.157628 5.178919 5.394559 5.387698 5.441801 57.409595 57.403781 57.406592 57.390347 57.398058 57.400948 57.393784 57.391374 57.401603 57.411156 57.396307 57.407855 57.382255 57.389202 57.397075 57.390290 57.393346 57.400726 57.398563 57.383031 80.073263 80.072389 80.073075 105.842585 105.841810 105.844210 105.840776 105.844433 1.311854370551D+03 PT49969.900S 2017-11-17T05:41:44.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13243 0.85925 0.97034 0.83967 1.31491 1.05770 1.03946 0.43778 0.24640 0.32715 1.13242 0.85928 0.96667 0.84101 1.14289 1.20755 1.06586 0.36121 0.41006 0.26988 1.13226 0.85941 0.93995 0.89541 1.16206 1.26886 1.02654 0.36143 0.44655 0.19212 1.13227 0.85939 0.94362 0.88909 1.13887 1.24966 1.06628 0.31285 0.41088 0.25678 1.13228 0.85944 0.93790 0.90968 1.07280 1.14342 1.23589 0.27076 0.32864 0.40248 1.15953 0.83073 0.83889 0.78495 0.99308 1.05003 0.92776 0.16859 0.24061 0.11179 1.15931 0.83099 0.82941 0.69973 0.94166 1.02621 1.08171 0.05551 0.17574 0.31812 1.15921 0.83112 0.82401 0.66862 1.02678 1.04331 1.00138 0.17852 0.21726 0.16324 1.17433 0.81416 0.73116 0.63672 0.80710 0.92016 0.90366 0.07085 0.18667 0.09734 1.17435 0.81418 0.73297 0.62416 0.93903 0.84735 0.83957 0.21009 0.13392 0.04840 1.17431 0.81418 0.72958 0.66076 0.96310 0.84959 0.82226 0.19582 0.12382 0.07774 1.17430 0.81421 0.72892 0.65467 0.79872 0.92664 0.91053 0.09221 0.18054 0.12785 1.17431 0.81410 0.73251 0.66537 0.92173 0.88713 0.83688 0.19471 0.13933 0.06445 1.17448 0.81396 0.79085 0.26237 0.89700 0.83269 0.78634 0.08049 0.08522 0.15317 1.17449 0.81398 0.79008 0.24295 0.81540 0.84616 0.84534 0.08356 0.09912 0.10232 1.17434 0.81397 0.75404 0.50324 0.88191 0.86327 0.88834 0.11287 0.20750 0.11955 1.17439 0.81393 0.75683 0.51665 0.88372 0.84531 0.88703 0.10392 0.17574 0.12702 1.17425 0.81441 0.73188 0.70008 0.95026 0.83272 0.90415 0.21175 0.12589 0.19244 1.17424 0.81441 0.73282 0.70420 0.90697 0.95009 0.83570 0.17725 0.21345 0.13170 1.17432 0.81390 0.75501 0.40579 0.89971 0.80558 0.91653 -0.12838 0.11784 -0.24684 1.17427 0.81400 0.74271 0.57170 0.90257 0.83313 0.92077 0.22464 0.22195 0.17923 1.17422 0.81397 0.73829 0.55985 0.89207 0.85495 0.92637 0.13038 0.27868 0.22550 1.17438 0.81384 0.77287 0.28600 0.84774 0.85159 0.86421 -0.00349 0.15805 -0.06596 1.17438 0.81385 0.77331 0.30333 0.95040 0.82557 0.78713 -0.03651 0.15087 0.00299 1.17424 0.81394 0.75352 0.32963 0.79010 0.88830 0.91825 -0.03084 0.22388 0.11946 1.17433 0.81425 0.75179 0.68276 0.98434 0.93577 0.72854 0.21496 0.16960 0.07756 1.17435 0.81422 0.75393 0.67819 0.78834 0.92873 0.92556 0.09416 0.17631 0.17214 1.17434 0.81425 0.75006 0.67953 0.92528 0.79898 0.92312 0.17779 0.11124 0.17980 0.51219 0.28503 0.50907 0.24209 0.51339 0.27306 0.51224 0.26883 0.50857 0.25021 0.50935 0.26953 0.50104 0.24711 0.51043 0.26816 0.50724 0.25904 0.51194 0.27548 0.51207 0.22764 0.51393 0.23796 0.51344 0.25934 0.50032 0.21892 0.51343 0.25926 0.51260 0.25526 0.50487 0.22206 0.51373 0.25929 0.51398 0.21473 0.51719 0.21258 0.51574 0.24952 0.51699 0.25792 0.51456 0.24460 0.51209 0.23671 0.51983 0.26340 0.51780 0.26050 0.50978 0.22043 0.51943 0.27310 0.51784 0.25531 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 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225091 -0.256818 -0.284589 -0.259681 -0.293290 -0.105964 -0.118387 -0.113458 -0.342137 -0.364027 -0.411157 -0.408581 -0.430536 0.123437 0.186604 -0.319033 -0.284527 -0.637824 -0.640826 0.486561 -0.584965 -0.594296 0.300759 0.254682 0.019524 -0.533902 -0.505922 -0.534396 0.202772 0.248835 0.213546 0.218932 0.241215 0.221115 0.251858 0.221414 0.233725 0.212573 0.260292 0.248112 0.227222 0.280761 0.227301 0.232137 0.273073 0.226985 0.271290 0.270234 0.234737 0.225083 0.240849 0.251200 0.216770 0.221700 0.269787 0.207474 0.226849 0.00000 -14.03642 -14.02808 -14.00839 -9.99586 -9.99106 -9.97470 -9.96572 -9.96301 -9.96142 -9.94324 -9.93987 -9.93459 -9.93117 -9.93083 -9.93021 -9.93006 -9.92750 -9.92456 -9.92266 -9.91251 -9.91090 -9.90669 -9.90314 -0.98279 -0.96135 -0.94298 -0.94104 -0.93117 -0.87046 -0.85246 -0.83278 -0.78415 -0.72685 -0.70746 -0.69454 -0.69085 -0.67797 -0.65811 -0.65225 -0.64252 -0.63123 -0.61426 -0.60537 -0.59714 -0.56927 -0.54530 -0.54238 -0.51038 -0.49356 -0.49021 -0.48108 -0.47057 -0.45679 -0.45152 -0.44745 -0.44002 -0.43370 -0.43077 -0.42540 -0.42379 -0.41920 -0.41724 -0.40731 -0.40482 -0.39695 -0.39611 -0.39078 -0.38933 -0.38492 -0.37498 -0.36690 -0.36404 -0.35993 -0.35566 -0.35256 -0.34967 -0.34534 -0.34281 -0.33800 -0.33042 -0.32978 -0.32787 -0.32106 -0.31895 -0.31028 -0.30666 -0.30274 -0.29976 -0.29185 -0.28604 -0.24474 -0.23931 -0.22251 -0.20457 -0.20180 -0.19806 -0.19617 -0.19315 -0.18558 -0.18245 -0.08610 -0.03010 -0.02971 -0.01038 0.01603 0.04338 0.05152 0.06304 0.06480 0.06956 0.07707 0.07758 0.08687 0.09171 0.09281 0.09694 0.09971 0.10261 0.11160 0.11442 0.11878 0.12216 0.12666 0.12791 0.13105 0.13506 0.13695 0.14451 0.15020 0.15506 0.15815 0.16116 0.16292 0.16594 0.16825 0.16869 0.17235 0.17556 0.17846 0.17873 0.18144 0.18369 0.18719 0.18943 0.19157 0.19572 0.20147 0.20581 0.21038 0.21450 0.22110 0.22138 0.22396 0.22781 0.23294 0.23396 0.23845 0.24290 0.24752 0.25938 0.26052 0.26805 0.27288 0.27391 0.27568 0.28067 0.29117 0.29286 0.29501 0.29754 0.30290 0.30595 0.30789 0.31065 0.31776 0.31974 0.32563 0.33186 0.33367 0.33779 0.34364 0.34689 0.35188 0.35878 0.36023 0.36493 0.36989 0.37509 0.38205 0.38899 0.39958 0.40741 0.41095 0.41936 0.42237 0.42445 0.43548 0.43910 0.44313 0.44496 0.45066 0.45939 0.46928 0.47493 0.47727 0.47857 0.49398 0.50183 0.51216 0.51654 0.52205 0.52880 0.53737 0.54240 0.55356 0.57154 0.58051 0.59785 0.60900 0.62686 0.63032 0.63791 0.64623 0.66000 0.68813 0.69215 0.70959 0.71467 0.74547 0.75683 0.76025 0.76611 0.77738 0.78456 0.79906 0.80663 0.81582 0.82831 0.83763 0.84316 0.84407 0.86019 0.86540 0.87102 0.87441 0.87876 0.89126 0.90065 0.91239 0.91600 0.91717 0.93397 0.94069 0.95649 0.96847 0.98024 0.98354 0.98970 0.99696 1.01050 1.02221 1.02653 1.02991 1.03950 1.04906 1.05908 1.06673 1.07307 1.07371 1.08064 1.09132 1.09957 1.10441 1.10834 1.12243 1.12617 1.13157 1.13915 1.15561 1.16034 1.17304 1.17923 1.18602 1.18854 1.19125 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5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13251 0.85922 0.96885 0.86575 1.29563 1.03136 1.05294 0.46786 0.24497 0.38929 1.13252 0.85920 0.97069 0.86331 1.11240 1.10735 1.15634 0.41690 0.27984 0.38814 1.13232 0.85937 0.94268 0.90742 1.12839 1.02691 1.27615 0.31872 0.24049 0.45091 1.13232 0.85942 0.94182 0.90727 1.01044 1.26884 1.14979 0.19437 0.43310 0.39343 1.13230 0.85944 0.93877 0.91112 1.09501 1.11425 1.22376 0.32067 0.27809 0.42151 1.15943 0.83086 0.83148 0.76166 0.93698 0.90442 1.15987 0.10593 0.05900 0.35517 1.15921 0.83107 0.81912 0.70547 0.95386 0.96094 1.15730 0.08556 0.09172 0.39386 1.15921 0.83113 0.82411 0.66731 1.09671 0.95131 1.02394 0.31246 0.07023 0.16795 1.17432 0.81417 0.73145 0.63162 0.83315 0.88512 0.91842 0.05369 0.12844 0.16436 1.17434 0.81419 0.73272 0.62324 0.91650 0.81158 0.90299 0.14827 0.06674 0.16755 1.17429 0.81418 0.73127 0.64589 0.92940 0.80149 0.91456 0.11750 0.09190 0.16743 1.17427 0.81418 0.73003 0.64753 0.82648 0.89887 0.92384 0.06538 0.14178 0.17363 1.17431 0.81412 0.73196 0.66016 0.85973 0.89543 0.89145 0.12204 0.10043 0.19937 1.17454 0.81407 0.78799 0.23289 0.86757 0.86431 0.75588 0.06593 0.04785 0.15949 1.17456 0.81402 0.78768 0.27158 0.77915 0.88714 0.80717 0.14441 0.07966 0.07595 1.17433 0.81396 0.74677 0.55538 0.91317 0.90556 0.80690 0.05076 0.11139 0.26255 1.17443 0.81386 0.75872 0.57529 0.92242 0.93976 0.73020 -0.01787 0.17783 0.21259 1.17424 0.81438 0.73256 0.69772 0.91266 0.83509 0.94247 0.17998 0.12473 0.20475 1.17424 0.81440 0.73271 0.71360 0.96019 0.83415 0.89817 0.21782 0.12198 0.17503 1.17434 0.81389 0.75454 0.42564 0.91699 0.89976 0.79280 -0.18219 -0.36531 0.15761 1.17434 0.81396 0.74780 0.58980 0.90537 0.92910 0.79377 0.17867 0.20648 0.25071 1.17425 0.81396 0.73793 0.58630 0.91426 0.91000 0.82860 0.17734 0.14655 0.27338 1.17442 0.81385 0.76866 0.33114 0.95604 0.76183 0.82225 -0.08997 -0.01087 0.18902 1.17442 0.81389 0.76516 0.35983 0.83771 0.88752 0.81434 -0.05974 -0.01511 0.18470 1.17435 0.81392 0.75943 0.36346 0.79218 0.89417 0.86762 0.03082 0.04093 0.21608 1.17435 0.81430 0.74831 0.68853 0.78945 0.89828 0.94609 0.11049 0.18648 0.17888 1.17438 0.81431 0.74824 0.69269 0.78967 0.98859 0.84780 0.12009 0.19992 0.14813 1.17438 0.81431 0.74880 0.69093 0.97212 0.77784 0.87395 0.20285 0.10806 0.15241 0.50916 0.28975 0.51458 0.24594 0.51509 0.27159 0.50972 0.28024 0.51763 0.28444 0.51128 0.26820 0.50350 0.22846 0.51209 0.27255 0.50772 0.25466 0.51331 0.26376 0.51969 0.28516 0.50816 0.21308 0.51071 0.26498 0.50299 0.21512 0.51121 0.26560 0.51152 0.26468 0.50506 0.20202 0.51058 0.26369 0.51028 0.22474 0.51677 0.24610 0.51140 0.26171 0.51168 0.26579 0.51280 0.24143 0.51287 0.27317 0.50786 0.22781 0.51426 0.25731 0.50906 0.23227 0.51226 0.26637 0.51431 0.25673 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 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.308377 -0.286678 -0.283371 -0.290797 -0.294921 -0.104797 -0.158109 -0.104357 -0.334726 -0.358112 -0.387907 -0.395977 -0.449002 0.229493 0.178694 -0.340772 -0.287241 -0.618594 -0.642283 0.611932 -0.589989 -0.562563 0.283652 0.237279 0.047041 -0.535148 -0.523817 -0.515645 0.201096 0.239485 0.213316 0.210035 0.197928 0.220528 0.268044 0.215359 0.237622 0.222924 0.195153 0.278758 0.224314 0.281891 0.223189 0.223797 0.292917 0.225723 0.264978 0.237137 0.226883 0.222536 0.245766 0.213960 0.264331 0.228436 0.258665 0.221371 0.228953 0.00000 -9.20080450e-01 1.26568547e+00 -1.47513080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3386 3.2171 -3.7494 5.4659 -134.6970 -173.7274 -171.7473 22.3587 14.1783 -5.6077 25.3602 -13.6702 -11.6901 22.3587 14.1783 -5.6077 -50.3059 53.2586 -120.1898 98.1313 -73.6873 -140.8596 20.5560 -9.2651 -74.4582 85.9083 -21742.0660 -3382.6634 -787.4823 568.4117 983.1385 360.4477 98.4718 312.4380 135.0156 -4581.5764 -4469.7428 -722.1527 -118.7188 230.9270 160.8085 0 -1318.1535325 9.798E-9 9.224E-6 18.8547122,-10.1634287,-8.6912835,16.623135,10.5412023,-4.169214 C01 [X(C20H29N3O5)] -0.9200804 1.2656855 -1.4751308 @ -0.000000217 -0.000025418 0.000001617 0.000000988 0.000003673 0.000011870 -0.000002004 -0.000005938 0.000000280 0.000029070 -0.000024918 -0.000007012 -0.000000565 -0.000001689 -0.000007727 0.000003863 0.000003992 -0.000020117 0.000014728 -0.000000702 0.000018266 0.000006822 -0.000012477 0.000010377 -0.000009562 -0.000000391 0.000012206 0.000009642 -0.000014851 0.000004275 0.000001643 0.000014596 -0.000000217 -0.000006492 0.000003724 0.000004736 0.000000243 0.000014149 0.000005126 -0.000017796 0.000022622 -0.000004556 0.000008637 0.000014175 -0.000006993 0.000013859 -0.000007933 0.000002883 -0.000012694 0.000003578 -0.000004944 -0.000008229 0.000010005 0.000004612 -0.000000335 0.000003426 0.000010412 0.000000678 -0.000000011 0.000008031 -0.000001226 -0.000010858 0.000000922 0.000005002 -0.000006520 -0.000014267 -0.000013630 -0.000002389 -0.000005246 -0.000032535 0.000036758 -0.000002370 0.000022188 -0.000017957 0.000005685 0.000003109 -0.000001616 -0.000004586 0.000000033 -0.000013782 0.000035376 -0.000000821 -0.000010758 -0.000003618 -0.000005845 -0.000000193 -0.000004009 -0.000002434 0.000002904 -0.000002613 -0.000001444 0.000006932 0.000000011 0.000000638 0.000003779 0.000000218 0.000007987 0.000000643 -0.000002081 -0.000005853 0.000000947 -0.000001692 -0.000005116 0.000000301 0.000001410 0.000000119 -0.000002714 -0.000001274 0.000000358 0.000005378 -0.000001858 -0.000004508 0.000001639 0.000002873 -0.000007952 0.000006894 -0.000004695 0.000004697 -0.000003566 -0.000002683 0.000000678 0.000002490 0.000000096 0.000002072 0.000002064 -0.000001546 0.000003587 0.000007253 0.000000680 0.000003951 0.000005707 -0.000000844 -0.000001370 0.000002395 0.000008892 -0.000001987 0.000009481 -0.000000422 -0.000002967 -0.000004603 -0.000000797 -0.000002239 0.000001779 0.000004495 0.000001799 -0.000002969 -0.000000994 0.000001554 0.000001479 -0.000001130 0.000001607 -0.000001801 -0.000001522 0.000003874 0.000010122 -0.000018005 -0.000004391 -0.000012575 -0.000023115 -0.000007912 -0.000007381 0.000000993 0.000001610 -0.000001764 -0.000001632 0.000002170 -0.000003916 0.000000032 0.000002919 -0.000003193 -0.000003807 362.23109999999974 AuxInfo=1/0/N:18,19,26,27,28,17,16,9,10,11,12,22,21,13,20,23,24,14,15,25,8,6,7,1,2,3,4,5/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(26,27)/CRV:6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:57O1O1OOONNNCCCCCC3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s1s7;s2s8s13;s14;s16;s8;s8;s17;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000213441 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H29N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.23109999999974 0 1 AuxInfo=1/0/N:18,19,26,27,28,17,16,9,10,11,12,22,21,13,20,23,24,14,15,25,8,6,7,1,2,3,4,5/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(26,27)/CRV:6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:57O1O1OOONNNCCCCCC3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s1s7;s2s8s13;s14;s16;s8;s8;s17;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20268.inp" -scrdir="/scratch/" chk=000213441-Freq.chk nprocshared=4 mem=3GB #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 000213441 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000084 0.075077 0.022923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.212599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2507.7501262280 338 788 338 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C20H29N3O5 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 0 362.23109999999974 AuxInfo=1/0/N:18,19,26,27,28,17,16,9,10,11,12,22,21,13,20,23,24,14,15,25,8,6,7,1,2,3,4,5/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(26,27)/CRV:6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:57O1O1OOONNNCCCCCC3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s1s7;s2s8s13;s14;s16;s8;s8;s17;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3494320 0.0506243 0.0457071 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= 25651 NPrTT= 129961 LenC2= 18097 LenP2D= 53908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 313 313 313 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1317.67877271351 -1317.46997901068 0.208793702824 -1317.96876121816 -0.498782207475 -1318.01960154560 -0.050840327446 -1318.14001426524 -0.120412719639 -1318.15197688682 -0.011962621576 -1318.15300058566 -0.001023698840 -1318.15333126900 -0.000330683341 -1318.15339145291 -0.000060183916 -1318.15339780003 -0.000006347118 -1318.15353147467 -0.000133674642 -1318.15353728859 -0.000005813919 -1318.15353555688 0.000001731709 -1318.15353751805 -0.000001961161 -1318.15353759570 -0.000000077658 -1318.15353759700 -0.000000001293 -1318.15353759725 -0.000000000251 -1318.15353759723 0.000000000020 -1318.15353759722 0.000000000010 -1318.15353760 19 1.311854315511e+03 -8.092317970987e+03 2.954559991651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 402653184 MDV= 402418391 LenX= 402418391 LenY= 402303706 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= 402652272 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= 570000000 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= 2.45D-14 1.00D-09 XBig12= 1.04D+03 2.01D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 3.30D+02 3.38D+00. 171 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.02D+00 7.63D-02. 171 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 4.80D-04 1.27D-03. 105 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 4.50D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 3.77D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.75D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 798 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.792 15.668 273.270 24.290 -3.554 172.862 710.680 39.561 511.996 63.725 -9.621 306.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10478.100S 2017-11-17T06:25:41.000+01:00 -18.80414 -18.78591 -18.77577 -18.72739 -18.71541 -14.03642 -14.02807 -14.00838 -9.99586 -9.99107 -9.97470 -9.96571 -9.96301 -9.96142 -9.94324 -9.93987 -9.93460 -9.93118 -9.93083 -9.93021 -9.93006 -9.92750 -9.92456 -9.92266 -9.91251 -9.91090 -9.90669 -9.90313 -0.98279 -0.96135 -0.94298 -0.94104 -0.93116 -0.87045 -0.85246 -0.83278 -0.78415 -0.72685 -0.70746 -0.69454 -0.69085 -0.67797 -0.65810 -0.65225 -0.64252 -0.63123 -0.61426 -0.60537 -0.59714 -0.56927 -0.54530 -0.54237 -0.51038 -0.49356 -0.49020 -0.48107 -0.47056 -0.45679 -0.45152 -0.44745 -0.44002 -0.43370 -0.43077 -0.42540 -0.42379 -0.41920 -0.41724 -0.40730 -0.40482 -0.39695 -0.39611 -0.39078 -0.38933 -0.38492 -0.37499 -0.36691 -0.36404 -0.35993 -0.35566 -0.35256 -0.34968 -0.34534 -0.34281 -0.33800 -0.33042 -0.32978 -0.32787 -0.32106 -0.31895 -0.31027 -0.30666 -0.30274 -0.29976 -0.29185 -0.28604 -0.24474 -0.23930 -0.22251 -0.20457 -0.20179 -0.19806 -0.19616 -0.19316 -0.18557 -0.18244 -0.08609 -0.03011 -0.02970 -0.01038 0.01604 0.04339 0.05154 0.06303 0.06479 0.06956 0.07706 0.07759 0.08687 0.09171 0.09281 0.09694 0.09972 0.10263 0.11160 0.11442 0.11880 0.12216 0.12668 0.12791 0.13105 0.13506 0.13695 0.14451 0.15020 0.15505 0.15814 0.16117 0.16294 0.16595 0.16825 0.16871 0.17236 0.17557 0.17846 0.17874 0.18145 0.18369 0.18720 0.18943 0.19158 0.19573 0.20149 0.20581 0.21037 0.21451 0.22113 0.22138 0.22395 0.22784 0.23296 0.23398 0.23845 0.24290 0.24752 0.25939 0.26051 0.26805 0.27289 0.27392 0.27568 0.28068 0.29117 0.29284 0.29501 0.29754 0.30292 0.30595 0.30788 0.31066 0.31775 0.31973 0.32566 0.33187 0.33367 0.33779 0.34364 0.34690 0.35188 0.35878 0.36025 0.36495 0.36991 0.37508 0.38207 0.38900 0.39957 0.40739 0.41095 0.41935 0.42237 0.42446 0.43546 0.43909 0.44313 0.44498 0.45064 0.45938 0.46927 0.47488 0.47730 0.47856 0.49396 0.50180 0.51215 0.51651 0.52203 0.52878 0.53739 0.54236 0.55357 0.57153 0.58049 0.59786 0.60898 0.62683 0.63030 0.63790 0.64624 0.66000 0.68815 0.69217 0.70959 0.71464 0.74543 0.75682 0.76025 0.76611 0.77738 0.78458 0.79906 0.80664 0.81581 0.82832 0.83766 0.84316 0.84407 0.86018 0.86541 0.87103 0.87442 0.87876 0.89128 0.90066 0.91241 0.91600 0.91718 0.93399 0.94070 0.95649 0.96847 0.98027 0.98355 0.98975 0.99696 1.01049 1.02223 1.02653 1.02992 1.03950 1.04908 1.05910 1.06673 1.07306 1.07371 1.08066 1.09132 1.09959 1.10441 1.10842 1.12240 1.12619 1.13161 1.13916 1.15561 1.16034 1.17306 1.17926 1.18602 1.18853 1.19125 1.20009 1.20476 1.21651 1.24398 1.25658 1.28053 1.29240 1.32899 1.35622 1.41305 1.42916 1.46770 1.49947 1.51633 1.55321 1.70381 1.71297 1.72686 1.74940 1.79924 22.27058 22.44094 22.46739 22.50487 22.52074 22.52163 22.52978 22.53132 22.53148 22.56507 22.57708 22.58284 22.59848 22.62816 22.63022 22.66433 22.68080 22.72128 22.76460 22.80082 31.48441 31.51527 31.53204 41.54098 41.55536 41.56869 41.57185 41.57924 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 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.308324 -0.286687 -0.283357 -0.290789 -0.295071 -0.104850 -0.157871 -0.104257 -0.334479 -0.358305 -0.388091 -0.395983 -0.448866 0.229285 0.178474 -0.340713 -0.287308 -0.618529 -0.642243 0.612044 -0.589899 -0.562704 0.283830 0.236953 0.047255 -0.535218 -0.523864 -0.515537 0.201119 0.239446 0.213349 0.210075 0.197931 0.220547 0.268055 0.215361 0.237619 0.222891 0.195124 0.278765 0.224306 0.281871 0.223176 0.223775 0.292925 0.225705 0.264940 0.237163 0.226897 0.222557 0.245788 0.213985 0.264350 0.228447 0.258663 0.221327 0.228947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.308324 -0.286687 -0.283357 -0.290789 -0.295071 -0.104850 -0.157871 -0.104257 0.106087 0.065119 0.030387 0.087434 0.011644 0.229285 0.178474 -0.145590 -0.008543 0.110823 0.100162 0.612044 -0.324959 -0.325541 0.283830 0.236953 0.047255 0.160025 0.182917 0.193400 0.00000 -9.01269877e-01 1.43304022e+00 -1.32595369e+00 4.48792481e+02 1.56676156e+01 2.73270498e+02 2.42902919e+01 -3.55413340e+00 1.72861717e+02 -13.4251 -2.5839 -0.0015 -0.0007 0.0012 2.9235 8.0145 13.9901 19.5765 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 -5.6720 13.1082 19.5478 33.3107 47.5101 52.4355 63.0539 63.5522 75.1057 78.5619 95.0359 110.1607 116.5310 118.8245 136.5072 145.0858 148.1969 158.6113 161.4362 174.9758 186.6963 194.0658 205.1102 210.9069 224.2923 246.1761 268.7353 279.6319 284.1252 299.2021 304.7677 316.0538 325.3939 349.7673 371.2906 388.8516 397.3320 411.4810 418.3893 449.2561 462.0825 476.5695 498.4432 518.9774 547.3376 572.3226 591.9309 599.2718 609.4154 640.7863 644.0296 673.7071 697.4019 729.2785 740.2441 763.8923 781.6275 822.8389 835.8680 838.3791 849.4413 866.6146 889.8720 916.7400 940.9255 950.4004 963.3997 974.8290 998.0883 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