Gaussian 09 GINC-KIMIK2021 CBGUSER 000115606 EM64L-G09RevD.01 29-Aug-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 248.19469999999984 0 1 AuxInfo=1/0/N:15,13,20,18,19,16,17,6,7,12,10,8,9,14,4,5,11,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,20.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s1s2;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27055.inp" -scrdir="/scratch/" chk=000115606.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 000115606 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 4 5 11 8 9 10 6 8 21 7 9 22 7 23 24 25 26 27 28 29 30 12 31 32 13 14 33 34 15 35 36 16 17 37 38 39 18 40 19 41 20 42 20 43 44 1.232 1.4516 1.4554 1.378 1.4779 1.4782 1.4587 1.535 1.5458 1.0943 1.5364 1.5463 1.0925 1.5428 1.0946 1.0966 1.0966 1.0946 1.0946 1.098 1.0982 1.0964 1.5291 1.0983 1.0981 1.5064 1.508 1.0958 1.0982 1.5098 1.095 1.0949 1.3868 1.3868 1.0947 1.0954 1.0954 1.3948 1.0863 1.3949 1.0863 1.3948 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 4 4 27 3 3 3 5 5 29 3 3 3 12 12 31 1 1 2 10 10 10 14 14 33 11 11 11 15 15 35 12 12 16 13 13 13 37 37 38 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 11 11 9 10 10 6 8 21 8 21 21 7 9 22 9 22 22 7 23 24 23 24 24 6 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 12 31 32 31 32 32 2 13 13 14 33 34 33 34 34 15 35 36 35 36 36 16 17 17 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 105.5056 124.4893 129.3031 112.9315 111.4964 111.501 102.0604 106.68 112.0067 111.7749 112.9142 110.9355 101.9188 106.6016 113.0382 111.6545 112.3737 110.832 104.5078 113.1097 110.074 112.5885 108.9448 107.5627 104.5768 110.0569 113.0767 108.9326 112.5861 107.5588 111.6394 110.6419 110.4259 106.656 109.0891 108.2569 111.6761 110.1003 109.2552 108.9489 108.9967 107.7752 110.9908 110.92 109.3194 110.4562 108.452 106.5654 124.0469 120.3539 115.5976 111.5317 112.1783 110.3741 107.1057 109.5393 105.8989 110.0077 109.135 109.3711 109.9871 109.3729 108.9469 119.4055 119.4208 121.1737 110.1656 111.5165 111.5164 107.729 107.7615 107.9926 119.4138 121.1635 119.4225 119.4058 121.1326 119.4615 119.997 120.0054 119.9976 120.0021 120.0052 119.9927 120.0076 119.9953 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 8 8 8 21 21 21 2 2 2 6 6 6 21 21 21 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 31 31 31 32 32 32 1 1 1 2 2 2 10 10 33 33 34 34 11 11 11 35 35 35 36 36 36 12 12 17 17 12 12 16 16 14 14 40 40 14 14 41 41 16 16 42 42 17 17 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 21 6 8 21 7 9 22 7 9 22 1 13 1 13 4 27 28 4 27 28 5 29 30 5 29 30 12 31 32 12 31 32 7 23 24 7 23 24 7 23 24 3 27 28 3 27 28 3 27 28 6 25 26 6 25 26 6 25 26 3 29 30 3 29 30 3 29 30 5 25 26 5 25 26 5 25 26 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 16 17 16 17 16 17 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 45.3712 -72.0169 166.4208 -143.4681 99.1438 -22.4185 -45.2251 71.9348 -166.0564 144.1953 -98.6448 23.364 0.0053 179.547 168.9735 -11.4848 -46.077 -164.6945 75.4692 -172.5425 68.8399 -50.9964 46.079 -75.0892 166.7349 172.542 51.3739 -66.802 -61.9139 61.276 178.499 170.8411 -65.969 51.254 -26.5421 -149.3484 90.3045 87.1239 -35.6824 -156.0296 -146.9607 90.233 -30.1142 58.7377 179.7054 -63.579 -52.0296 68.9381 -174.3462 -179.0232 -58.0554 58.6602 26.233 -90.6284 149.0637 -87.2193 155.9193 35.6114 147.526 30.6645 -89.6434 -58.5881 63.2464 -179.3948 51.9141 173.7486 -68.8926 178.0191 -60.1464 57.2124 0.1329 117.7672 -123.0159 123.2777 -119.088 0.1289 -117.4909 0.1434 119.3603 -179.0718 60.7756 -57.0618 57.4718 -62.6808 179.4819 -58.9676 -179.1202 63.0424 -1.8948 118.8606 -122.0422 178.5453 -60.6994 58.3979 -89.9731 89.9962 33.1209 -146.9097 147.5364 -32.4943 -179.6663 60.7637 -60.0556 60.0923 -59.4776 179.703 -59.52 -179.09 60.0907 179.9862 0.142 0.0174 -179.8268 -179.982 -0.0967 -0.0132 179.8721 -0.0124 -179.9585 179.8346 -0.1116 0.0039 179.9674 -179.8834 0.0801 0.0034 -179.9695 179.9495 -0.0233 0.0009 179.9738 -179.9626 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12216 LenP2D= 38711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.02D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00212 0.00391 0.00431 0.00647 0.00697 0.00758 0.01052 0.01188 0.01572 0.01618 0.01992 0.02156 0.02158 0.02158 0.02159 0.02179 0.02211 0.02214 0.02239 0.02260 0.03237 0.03433 0.03518 0.03749 0.04297 0.04367 0.04388 0.04574 0.04638 0.04870 0.05106 0.05329 0.05410 0.05549 0.05590 0.05641 0.05726 0.05760 0.05766 0.05804 0.06127 0.06914 0.07012 0.07098 0.08687 0.08837 0.08930 0.08973 0.09210 0.09266 0.09443 0.09684 0.09773 0.10221 0.12772 0.12930 0.12958 0.14900 0.15567 0.15914 0.15961 0.16000 0.16000 0.16004 0.16006 0.16042 0.16114 0.17353 0.18311 0.21940 0.21999 0.22021 0.22314 0.23330 0.23981 0.24192 0.24901 0.25214 0.25858 0.26148 0.26623 0.26829 0.28164 0.29119 0.29929 0.30412 0.31310 0.31838 0.32719 0.33278 0.33873 0.33889 0.33898 0.33939 0.34006 0.34059 0.34101 0.34125 0.34177 0.34192 0.34209 0.34252 0.34266 0.34293 0.34300 0.34370 0.34515 0.34611 0.34764 0.34869 0.35231 0.35263 0.35270 0.35281 0.35336 0.35652 0.40715 0.42378 0.43081 0.46450 0.46730 0.47694 0.48433 0.49713 0.85881 RFO step: Lambda=-3.76295282D-08. 1 2 3 0.00191122 0.00000228 0.00000000 0.00000137 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.40619 2.80438 2.80367 2.61311 2.81419 2.80890 2.79627 2.94220 2.92929 2.08006 2.94722 2.93511 2.08132 2.96311 2.08344 2.08577 2.08649 2.08366 2.08754 2.11403 2.11820 2.09168 2.93449 2.11749 2.09227 2.90972 2.87513 2.09037 2.08963 2.90839 2.09526 2.09658 2.68205 2.68161 2.08858 2.08445 2.08382 2.67045 2.07399 2.67081 2.07388 2.67273 2.07130 2.67256 2.07135 2.07080 1.81837 2.16997 2.28395 1.96837 1.98882 1.95783 1.78210 1.87427 1.91554 1.94947 2.00479 1.92808 1.78299 1.87103 1.95499 1.94623 1.97933 1.92274 1.82230 1.93834 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2.00485 1.92803 1.78301 1.87103 1.95503 1.94620 1.97930 1.92274 1.82236 1.93842 1.92051 1.94722 1.93876 1.89625 1.82088 1.92205 1.93578 1.93925 1.94902 1.89649 1.92299 1.89971 1.95630 1.90851 1.89262 1.88290 1.92333 1.96111 1.88991 1.88801 1.92149 1.87956 1.97700 1.95279 1.87970 1.90018 1.88789 1.86155 2.11757 2.13700 2.02854 1.94047 1.91441 1.88122 1.91511 1.93606 1.87514 1.95667 1.90747 1.89890 1.92339 1.92194 1.85238 2.10791 2.10835 2.06622 1.92876 1.93464 1.93220 1.89819 1.90126 1.86727 2.11029 2.08350 2.08936 2.11086 2.08186 2.09044 2.09677 2.09277 2.09364 2.09618 2.09272 2.09427 2.08604 2.09846 2.09868 0.81247 -1.24018 2.94660 -2.47300 1.75754 -0.33887 -0.80816 1.23986 -2.93218 2.49063 -1.74453 0.36661 0.05902 -3.09537 3.01577 -0.13862 -0.87803 -2.97062 1.23121 -3.13628 1.05432 -1.02703 0.87991 -1.22695 2.98250 -3.12913 1.04720 -1.02654 -1.17617 0.97970 3.02005 2.84348 -1.28383 0.75652 -0.48260 -2.58359 1.59922 1.51526 -0.58573 -2.68611 -2.55448 1.62771 -0.47266 1.05975 -3.13618 -1.08723 -0.88045 1.20680 -3.02743 -3.13498 -1.04772 1.00122 0.47230 -1.61004 2.57317 -1.52104 2.67981 0.57984 2.57955 0.49722 -1.60275 -1.06341 1.08674 3.13628 0.87457 3.02473 -1.20892 3.08835 -1.04469 1.00486 0.00639 2.07703 -2.08559 2.10148 -2.11106 0.00950 -2.06304 0.00760 2.12816 -3.02428 1.13758 -0.89889 1.07442 -1.04690 -3.08337 -0.94202 -3.06334 1.18338 0.06998 2.20776 -2.05998 -3.05865 -0.92087 1.09458 -1.47404 1.62642 0.64687 -2.53585 2.71601 -0.46671 -3.10625 1.07114 -0.99821 1.04822 -1.05758 -3.12693 -0.98949 -3.09529 1.11855 3.10037 -0.04972 -0.00106 3.13204 -3.10130 0.04759 0.00012 -3.13417 0.00017 3.13775 -3.13290 0.00469 0.00170 -3.13496 3.13597 -0.00070 0.00166 3.13798 -3.13592 0.00040 -0.00258 -3.13890 3.13407 -0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.009686 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.803762e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 4 5 11 8 9 10 6 8 21 7 9 22 7 23 24 25 26 27 28 29 30 12 31 32 13 14 33 34 15 35 36 16 17 37 38 39 18 40 19 41 20 42 20 43 44 1.2733 1.484 1.4836 1.3828 1.4892 1.4864 1.4797 1.5569 1.5501 1.1007 1.5596 1.5532 1.1014 1.568 1.1025 1.1037 1.1041 1.1026 1.1047 1.1187 1.1209 1.1069 1.5529 1.1205 1.1072 1.5398 1.5215 1.1062 1.1058 1.5391 1.1088 1.1095 1.4193 1.419 1.1052 1.103 1.1027 1.4131 1.0975 1.4133 1.0975 1.4144 1.0961 1.4143 1.0961 1.0958 -DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 4 4 27 3 3 3 5 5 29 3 3 3 12 12 31 1 1 2 10 10 10 14 14 33 11 11 11 15 15 35 12 12 16 13 13 13 37 37 38 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 11 11 9 10 10 6 8 21 8 21 21 7 9 22 9 22 22 7 23 24 23 24 24 6 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 12 31 32 31 32 32 2 13 13 14 33 34 33 34 34 15 35 36 35 36 36 16 17 17 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 104.1852 124.3301 130.8606 112.7792 113.9508 112.1754 102.1066 107.3878 109.7521 111.6962 114.8661 110.4706 102.1581 107.2022 112.0124 111.5108 113.4072 110.1648 104.4099 111.0589 110.0359 111.564 111.0884 108.6542 104.3297 110.1239 110.9105 111.113 111.6678 108.6636 110.1792 108.8449 112.0846 109.35 108.445 107.8794 110.1971 112.3637 108.2809 108.18 110.0912 107.6921 113.2694 111.8809 107.6976 108.8773 108.1778 106.6564 121.3281 122.4447 116.2229 111.181 109.6818 107.7903 109.7358 110.9251 107.4333 112.106 109.2884 108.7947 110.2061 110.1243 106.1328 120.788 120.7896 118.3814 110.5119 110.8446 110.7062 108.7608 108.9344 106.985 120.9122 119.3742 119.7118 120.947 119.2796 119.7721 120.1375 119.9048 119.9573 120.1017 119.9038 119.9939 119.5202 120.232 120.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 8 8 8 21 21 21 2 2 2 6 6 6 21 21 21 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 31 31 31 32 32 32 1 1 1 2 2 2 10 10 33 33 34 34 11 11 11 35 35 35 36 36 36 12 12 17 17 12 12 16 16 14 14 40 40 14 14 41 41 16 16 42 42 17 17 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 21 6 8 21 7 9 22 7 9 22 1 13 1 13 4 27 28 4 27 28 5 29 30 5 29 30 12 31 32 12 31 32 7 23 24 7 23 24 7 23 24 3 27 28 3 27 28 3 27 28 6 25 26 6 25 26 6 25 26 3 29 30 3 29 30 3 29 30 5 25 26 5 25 26 5 25 26 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 16 17 16 17 16 17 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 46.5508 -71.054 168.825 -141.6561 100.7391 -19.3819 -46.3055 71.0399 -168.0027 142.6615 -99.9931 20.9643 3.3737 -177.3616 172.8298 -7.9056 -50.3024 -170.1989 70.5543 -179.6836 60.4199 -58.8269 50.4162 -70.3033 170.8806 -179.2963 59.9842 -58.832 -67.4783 56.0424 172.9388 162.8377 -73.6415 43.2549 -27.6479 -148.0171 91.6354 86.8263 -33.5429 -153.8904 -146.3575 93.2733 -27.0742 60.7139 -179.6957 -62.2992 -50.4553 69.1351 -173.4684 -179.6228 -60.0324 57.3641 27.0631 -92.2479 147.4309 -87.1475 153.5415 33.2203 147.797 28.486 -91.8352 -60.9319 62.2653 179.6985 50.1068 173.3039 -69.2629 176.9497 -59.8532 57.58 0.3616 119.0005 -119.4975 120.3922 -120.9689 0.5332 -118.2072 0.4317 121.9337 -173.322 65.1293 -51.5463 61.5236 -60.025 -176.7007 -54.0145 -175.5632 67.7611 4.004 126.492 -118.0358 -175.2518 -52.7638 62.7085 -84.5355 93.0969 36.9816 -145.386 155.5327 -26.8349 -178.009 61.3347 -57.2258 60.0256 -60.6307 -179.1912 -56.7311 -177.3874 64.052 177.6233 -2.8642 -0.065 179.4475 -177.6765 2.7465 0.0117 -179.5653 0.0104 179.7808 -179.5005 0.2699 0.0962 -179.6215 179.6712 -0.0465 0.0979 179.7921 -179.6723 0.0218 -0.1506 -179.8447 179.5669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:15,13,20,18,19,16,17,6,7,12,10,8,9,14,4,5,11,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,20.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s1s2;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306019 0.000000 4.608591 2.850537 0.000000 2.895033 1.451569 2.501780 0.000000 3.674959 1.455407 2.502878 2.314045 0.000000 4.169626 2.322598 2.930301 1.535019 2.435954 0.000000 4.561770 2.324265 2.928693 2.433759 1.536362 1.542833 0.000000 3.664116 2.405158 1.477934 1.545841 2.845257 2.550766 3.209580 0.000000 4.345398 2.407295 1.478188 2.844132 1.546254 3.211373 2.550402 2.464093 0.000000 5.569320 4.134852 1.458675 3.800443 3.801401 4.337633 4.336091 2.427343 2.427620 0.000000 1.232049 1.377961 3.948514 2.504211 2.560789 3.577557 3.604918 3.343014 3.388316 5.029680 0.000000 6.423983 5.126901 2.462459 4.389053 4.964774 4.808360 5.166042 2.927931 3.781475 1.529062 6.071970 0.000000 2.379726 2.441680 4.802877 3.828160 2.970167 4.642896 4.204288 4.560922 3.819880 5.792066 1.506430 7.042443 0.000000 7.598581 6.466152 3.798544 5.825380 6.270157 6.311326 6.587223 4.313671 4.932283 2.510899 7.295739 1.507992 8.172292 0.000000 2.669715 3.733350 6.073220 4.974909 4.458233 5.947544 5.669011 5.661949 5.183613 6.929465 2.470901 8.141386 1.509840 9.177554 0.000000 7.718455 6.979128 4.605214 6.362694 7.005801 7.102954 7.493760 4.820715 5.690813 3.323281 7.599621 2.500197 8.497731 1.386834 9.316256 0.000000 8.756462 7.405081 4.593984 6.821819 6.978022 7.085878 7.184231 5.379551 5.587886 3.323650 8.329076 2.500344 9.098493 1.386777 10.186467 2.416096 0.000000 8.986384 8.307581 5.907063 7.746083 8.282127 8.476951 8.806503 6.202339 6.899848 4.545446 8.878709 3.781955 9.698292 2.401830 10.456359 1.394809 2.789833 0.000000 9.892181 8.668489 5.898316 8.127433 8.258650 8.462686 8.544701 6.645987 6.815201 4.545695 9.510525 3.782051 10.228745 2.401748 11.238577 2.789674 1.394883 2.415934 0.000000 9.994670 9.068147 6.456250 8.531456 8.840468 9.079621 9.272564 6.995179 7.391700 5.046743 9.755891 4.281217 10.500601 2.773225 11.361762 2.415812 2.415963 1.394773 1.394801 0.000000 2.599621 2.120147 3.449540 1.094314 3.290607 2.204965 3.358911 2.189988 3.879336 4.606899 2.677404 5.005017 4.147434 6.397333 5.044315 6.773739 7.497155 8.155698 8.765792 9.054911 0.000000 4.012485 2.134517 3.447765 3.294557 1.092468 3.357562 2.198106 3.882622 2.187663 4.605482 2.788150 5.890145 2.609163 7.110181 4.102622 7.832006 7.745420 9.053037 8.978239 9.570256 4.168318 0.000000 5.050912 3.260545 2.946068 2.207584 3.225470 1.094611 2.208139 2.677389 3.612890 4.182389 4.541811 4.337773 5.652256 5.832637 6.958969 6.715844 6.524635 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6.968249 6.018277 5.166129 6.878731 6.402889 6.702627 5.901294 7.929338 3.512436 9.305826 2.186843 10.381282 1.105230 10.696548 11.266393 11.815785 12.336093 12.593907 6.133120 4.580534 7.899102 7.036301 6.331233 7.262580 7.730822 6.298697 5.309980 6.535455 7.661745 8.190457 9.311933 9.668228 2.531955 2.510123 0.000000 2.825656 4.100378 6.793069 5.249278 5.013077 6.116904 5.988251 6.204274 5.993552 7.926912 2.827014 9.126183 2.189415 10.355371 1.103042 10.699842 11.339644 11.933507 12.512447 12.789569 5.095041 4.694228 7.167747 6.055116 5.865916 6.998138 7.110908 5.868827 5.609404 6.806273 7.746895 8.380367 8.962651 9.417914 2.539728 3.105568 1.795108 0.000000 2.719530 4.118598 6.324704 5.234462 5.026207 6.406106 6.297780 5.767107 5.565861 7.204135 2.792481 8.458874 2.187412 9.526529 1.102709 9.683940 10.572589 10.828928 11.633050 11.753772 5.148178 4.809226 7.346414 6.614624 6.463655 7.197938 6.706051 5.160215 4.898095 6.416565 6.798916 7.671472 8.290752 8.940044 3.104498 2.558902 1.796783 1.772936 0.000000 7.709783 6.936662 4.599330 6.244784 6.979299 7.004668 7.450407 4.704906 5.689934 3.387532 7.589455 2.759334 8.510877 2.178758 9.489395 1.097507 3.433600 2.176902 3.918190 3.442472 6.619321 7.823527 6.556286 7.962836 8.551578 7.256424 4.347797 4.457894 5.612773 6.012367 2.914749 3.968469 2.537523 3.771225 9.178640 8.012363 10.208248 10.128214 9.058933 0.000000 9.199322 7.400560 4.553828 6.792571 6.648506 6.618741 6.513483 5.604261 5.416595 3.520749 8.563086 2.757390 9.277660 2.177473 10.671410 3.432952 1.097452 3.917437 2.177676 3.442593 7.620175 7.368439 5.902439 7.621553 7.480990 5.716927 5.351448 6.142225 5.956234 4.999876 4.221645 3.106766 3.709676 2.475449 9.472370 8.742542 11.244707 11.297885 10.680578 4.341228 0.000000 10.066539 9.253105 6.769677 8.670187 9.121173 9.344298 9.622933 7.120566 7.690125 5.367165 9.885281 4.733759 10.642319 3.453795 11.591344 2.177807 3.916073 1.096085 3.438243 2.179458 9.104473 9.859537 8.841263 10.342686 10.721124 9.276167 6.804573 6.866311 7.534585 7.772219 4.902706 5.541580 4.818114 5.574883 11.308973 9.998462 12.198185 12.329303 11.119399 2.503581 5.013502 0.000000 11.251988 9.608876 6.741335 9.075057 8.873438 9.059928 8.918887 7.746855 7.493302 5.455006 10.654818 4.733825 11.269155 3.454030 12.581978 3.916803 2.177985 3.438523 1.096109 2.179791 9.858517 9.505600 8.368472 10.083422 9.889806 8.129679 7.487606 8.065646 7.797857 7.021255 5.779910 4.963886 5.527287 4.794056 11.552486 10.597135 13.082741 13.311239 12.480959 5.014264 2.504734 4.346290 0.000000 11.625324 10.389126 7.623790 9.851671 9.919712 10.199868 10.238378 8.355204 8.436833 6.169335 11.220555 5.468987 11.864162 3.948194 12.989393 3.444266 3.444161 2.182185 2.182266 1.095818 10.478440 10.582124 9.585965 11.240287 11.291935 9.641160 8.065182 8.360579 8.459851 8.192920 6.049574 5.937616 5.948532 5.964324 12.358452 11.145184 13.509486 13.768703 12.677561 4.347965 4.348640 2.513435 2.514214 0.000000 0.7905884 0.1263897 0.1202490 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12084 LenP2D= 38148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.13D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.363236240283 -845.390294693917 -0.027058453634 -845.640349849064 -0.250055155147 -844.784059630968 0.856290218096 -845.690768425389 -0.906708794421 -845.776489175441 -0.085720750053 -845.778502572628 -0.002013397187 -845.778637612410 -0.000135039781 -845.778659626271 -0.000022013862 -845.778729276489 -0.000069650217 -845.778728966070 0.000000310419 -845.778729624905 -0.000000658835 -845.778729759567 -0.000000134663 -845.778729804133 -0.000000044566 -845.778729805988 -0.000000001855 -845.778729806096 -0.000000000107 -845.778729806103 -0.000000000007 -845.778729806 17 8.427051729909e+02 -5.059567414446e+03 1.825040011984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45995748e-01 -8.95376656e-01 -1.02708169e+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 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 -0.000793782 0.022838811 0.052449386 0.018245428 0.012552355 0.004551920 0.010582445 -0.011836308 0.001179462 -0.012912086 0.000048707 0.005883834 -0.008429476 -0.002487934 -0.007203822 0.001668442 -0.009578058 0.005870728 0.003276623 -0.011044950 -0.003969047 0.006443538 -0.007311648 0.006445615 0.001338573 -0.006333332 -0.000371533 -0.002371294 -0.011466136 0.002104914 -0.006582683 -0.023857030 -0.034581258 -0.009604807 0.000231229 0.004806312 0.001050199 0.001408483 -0.005044881 0.027543557 -0.013774333 0.006710019 0.009595752 0.010537596 -0.004214337 -0.004305711 0.014453222 0.004661617 -0.010278928 -0.007095641 -0.009721510 -0.003074956 0.012030506 0.004582992 -0.007975169 -0.006901977 -0.008010245 -0.012612192 0.005203222 -0.002670132 0.000893843 0.005086553 0.002336606 0.002196723 0.002412778 -0.004329655 -0.005546797 -0.000449943 0.001224099 0.003144102 -0.000599729 0.005139644 0.004808902 -0.001658681 -0.003590710 -0.004892218 -0.000934101 -0.003011667 -0.006792582 -0.001736880 0.002401133 0.001199989 0.012830189 0.003332342 0.003251186 0.013351066 -0.005505747 -0.004418846 -0.003177386 -0.005015940 -0.001765648 0.014649307 0.000686704 -0.000975780 -0.002554442 -0.005581882 0.006007013 0.002952871 0.003733023 0.003676984 -0.005274329 -0.003022644 0.003078086 -0.006590666 -0.005574446 -0.003634219 -0.002265723 -0.008299152 0.003975991 0.002367883 -0.006725625 0.001599422 0.000370427 0.004551969 -0.002527701 0.002949356 0.003080287 0.005681343 0.001647088 0.004148932 0.003533570 -0.006141454 -0.001115066 -0.002257560 0.006079306 0.002542470 -0.004809712 -0.003361428 -0.003713829 -0.006229562 0.002431156 -0.001150880 0.052449386 0.009038480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.795430264335 -845.795922504429 -0.000492240094 -845.795923336158 -0.000000831729 -845.796007151320 -0.000083815162 -845.796000983031 0.000006168289 -845.796008680908 -0.000007697878 -845.796008649078 0.000000031830 -845.796008733963 -0.000000084885 -845.796008735415 -0.000000001452 -845.796008735870 -0.000000000455 -845.796008735892 -0.000000000022 -845.796008736 11 8.413948376193e+02 -5.006338091495e+03 1.799243759408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715795 -14.018059 -13.995650 -9.985935 -9.946925 -9.934766 -9.928913 -9.924655 -9.921785 -9.915635 -9.906696 -9.906540 -9.905434 -9.904507 -9.904260 -9.902927 -9.900858 -9.899483 -9.896115 -9.876292 -0.931558 -0.874906 -0.830352 -0.777423 -0.722353 -0.711647 -0.705823 -0.686778 -0.673366 -0.656540 -0.614825 -0.603917 -0.582309 -0.553469 -0.545581 -0.535894 -0.524273 -0.516745 -0.473490 -0.458712 -0.449453 -0.430643 -0.426195 -0.420243 -0.413091 -0.406042 -0.401076 -0.390632 -0.387493 -0.380670 -0.372116 -0.369130 -0.360271 -0.354782 -0.347502 -0.339206 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85921 0.96964 0.86872 1.15828 1.13036 1.08960 0.41848 0.38877 0.27575 1.15923 0.83100 0.82182 0.69561 1.06875 1.06249 0.94505 0.25382 0.22964 0.07706 1.15937 0.83092 0.82690 0.75455 0.90144 1.22228 0.89392 0.05881 0.39651 0.03500 1.17437 0.81401 0.73268 0.60351 0.85041 0.86600 0.87169 0.05858 0.03894 0.14390 1.17438 0.81400 0.73276 0.59973 0.87999 0.85447 0.84999 0.09991 0.02958 0.10902 1.17431 0.81421 0.72539 0.63658 0.93699 0.86085 0.85589 0.20734 0.10924 0.11886 1.17431 0.81420 0.72557 0.63689 0.93405 0.86358 0.85400 0.20616 0.12204 0.11087 1.17433 0.81415 0.73127 0.63955 0.87980 0.92038 0.83257 0.06904 0.21119 0.10544 1.17435 0.81414 0.73247 0.62156 0.85489 0.92506 0.84511 0.07690 0.22361 0.12316 1.17437 0.81416 0.73462 0.62434 0.79582 0.90781 0.91699 0.01664 0.21104 0.14484 1.17456 0.81421 0.78960 0.25481 0.79184 0.79139 0.89419 0.12572 0.10600 0.05100 1.17425 0.81412 0.72092 0.70246 0.85910 0.92053 0.90039 0.08257 0.22669 0.18138 1.17426 0.81421 0.72431 0.64097 0.89449 0.90256 0.87870 0.13208 0.13995 0.17137 1.17442 0.81396 0.75561 0.40225 0.88285 0.88151 0.80770 -0.10950 -0.16042 0.05277 1.17424 0.81436 0.72453 0.69173 0.89136 0.89121 0.92356 0.18854 0.18765 0.18722 1.17439 0.81404 0.75139 0.55429 0.90016 0.88647 0.82411 0.12573 0.13751 0.24227 1.17440 0.81405 0.75194 0.55102 0.89643 0.89933 0.81404 0.09043 0.22245 0.20361 1.17442 0.81415 0.75565 0.52084 0.89261 0.89968 0.80994 0.03325 0.16319 0.16609 1.17442 0.81415 0.75562 0.51998 0.89815 0.88866 0.81523 0.07660 0.07083 0.21407 1.17442 0.81418 0.75468 0.53379 0.91085 0.88069 0.81129 0.15450 0.04324 0.16533 0.51202 0.20580 0.51922 0.24018 0.51342 0.27334 0.51580 0.25544 0.51617 0.25796 0.51326 0.27105 0.51736 0.26468 0.51030 0.27644 0.51082 0.29736 0.51550 0.26157 0.51152 0.29121 0.51589 0.26237 0.51477 0.26547 0.51112 0.27126 0.51076 0.26740 0.51052 0.26909 0.51111 0.28712 0.50927 0.26212 0.50854 0.25746 0.51620 0.25086 0.51630 0.25078 0.51623 0.25938 0.51626 0.25992 0.51595 0.25628 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 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 -0.291320 -0.144476 -0.079705 -0.154077 -0.143831 -0.439663 -0.441680 -0.377720 -0.391254 -0.340619 0.206686 -0.582405 -0.472908 0.498837 -0.674400 -0.410374 -0.417698 -0.229819 -0.227725 -0.242967 0.282182 0.240604 0.213235 0.228765 0.225868 0.215683 0.217962 0.213257 0.191811 0.222930 0.197268 0.221746 0.219754 0.217619 0.221843 0.220386 0.201762 0.228605 0.234005 0.232936 0.232919 0.224395 0.223820 0.227766 0.00000 -7.23919486e-01 -7.49067979e-01 -1.15500060e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8400 -1.9039 -2.9357 3.9534 -128.6771 -120.0748 -120.5419 -10.7782 -10.5199 -1.5220 -5.5792 3.0231 2.5561 -10.7782 -10.5199 -1.5220 -111.6837 -1.1156 3.3620 -31.1807 -22.8180 -82.1187 -10.6792 -10.5329 -2.9475 -36.3697 -10036.4357 -1318.1396 -745.6319 -442.0547 -0.3113 -191.9801 20.8473 -2.8632 8.9624 -1896.3211 -1914.5870 -349.7758 -6.1434 -29.9151 -72.8471 0 -845.7960087 8.728E-9 2.006E-5 -4.1479784,2.2476074,1.900371,-8.0133283,-7.8212566,-1.1315585 C01 [X(C17H24N2O1)] -0.7239195 -0.749068 -1.1550006 @ 0.000006362 0.000018847 0.000031883 0.000066163 0.000011761 -0.000019947 -0.000029785 0.000048224 -0.000033601 -0.000009806 -0.000072597 0.000036247 0.000018547 -0.000020282 0.000008297 -0.000008041 0.000071980 0.000005901 -0.000007316 0.000037814 -0.000037395 -0.000023080 -0.000002747 -0.000004308 -0.000047801 -0.000005087 0.000025061 0.000091537 -0.000012304 -0.000007386 -0.000040617 -0.000049221 -0.000049978 -0.000015425 0.000002290 0.000031476 -0.000017863 -0.000007552 0.000013540 -0.000031960 -0.000020553 -0.000030817 -0.000000533 0.000000088 0.000011380 0.000024573 0.000000713 0.000013571 0.000019472 -0.000003347 0.000017915 -0.000003174 0.000006679 0.000008393 -0.000009038 0.000008593 0.000001170 0.000001487 0.000000750 0.000005460 -0.000004535 -0.000004932 -0.000001369 -0.000002580 -0.000002782 -0.000002816 0.000006367 -0.000010611 0.000003112 0.000000951 -0.000011090 -0.000006512 -0.000000463 -0.000004869 -0.000007720 0.000006257 0.000002180 -0.000008280 0.000009191 -0.000000336 -0.000007102 0.000009963 -0.000007567 0.000002635 0.000006543 -0.000001807 0.000001158 0.000000763 0.000007288 -0.000004006 -0.000007929 -0.000002633 0.000001482 -0.000013367 -0.000004788 0.000005004 -0.000012375 -0.000002945 0.000001653 0.000006402 0.000003497 -0.000008477 0.000004567 0.000003396 0.000003305 0.000006594 0.000007652 -0.000001365 -0.000000250 0.000002000 0.000000597 0.000000806 -0.000000843 -0.000002769 0.000002667 0.000000587 0.000000361 -0.000000564 -0.000000750 -0.000000698 -0.000002119 0.000009436 -0.000006846 0.000000164 -0.000001823 0.000005970 -0.000001540 0.000006337 0.000002041 0.000000782 0.000001351 0.000003780 248.19469999999984 AuxInfo=1/0/N:15,13,20,18,19,16,17,6,7,12,10,8,9,14,4,5,11,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,20.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s1s2;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000115606 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:15,13,20,18,19,16,17,6,7,12,10,8,9,14,4,5,11,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,20.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s1s2;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1924.inp" -scrdir="/scratch/" chk=000115606-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 000115606 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000045 0.089649 0.026095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.9034732297 248 576 248 74 74 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 44 44 44 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 0 248.19469999999984 AuxInfo=1/0/N:15,13,20,18,19,16,17,6,7,12,10,8,9,14,4,5,11,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,20.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s1s2;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316106 0.000000 4.694401 2.882593 0.000000 2.885854 1.484015 2.492629 0.000000 3.735886 1.483636 2.493183 2.341491 0.000000 4.154824 2.365494 2.904855 1.556945 2.470127 0.000000 4.589948 2.368161 2.900921 2.469373 1.559604 1.568009 0.000000 3.714585 2.445411 1.489205 1.550112 2.866263 2.571254 3.238842 0.000000 4.443776 2.444706 1.486409 2.864422 1.553191 3.242518 2.573172 2.478152 0.000000 5.806594 4.245207 1.479721 3.843093 3.828763 4.304808 4.291561 2.489262 2.461572 0.000000 1.273299 1.382798 4.017580 2.535552 2.607233 3.613638 3.651629 3.399821 3.455822 5.220137 0.000000 6.756027 5.297355 2.533080 4.503447 5.007026 4.775064 5.094460 3.110910 3.837570 1.552868 6.340907 0.000000 2.468964 2.482862 4.885600 3.899011 3.049677 4.736026 4.303024 4.630240 3.896788 5.986582 1.539759 7.302144 0.000000 8.046197 6.668402 3.861621 5.976137 6.300010 6.280109 6.483115 4.524345 4.964760 2.536439 7.634624 1.521456 8.485390 0.000000 2.825311 3.814464 6.262290 5.089013 4.575450 6.046384 5.769875 5.825981 5.355150 7.283303 2.554041 8.577130 1.539051 9.718441 0.000000 8.352554 7.308863 4.703459 6.643704 7.134422 7.207340 7.510056 5.107656 5.762329 3.337283 8.090317 2.557301 8.942164 1.419280 10.028058 0.000000 9.161261 7.561257 4.679795 6.940015 6.956066 7.000550 7.005069 5.595203 5.613847 3.415171 8.620043 2.557120 9.361946 1.419046 10.675707 2.437772 0.000000 9.665451 8.637287 6.005213 8.035231 8.389674 8.575900 8.795283 6.497531 6.952062 4.575071 9.386873 3.859377 10.150315 2.464149 11.206970 1.413143 2.820003 0.000000 10.374513 8.853012 5.987282 8.282946 8.238869 8.402823 8.367707 6.888775 6.829989 4.633057 9.848835 3.859677 10.523664 2.464532 11.792184 2.820718 1.413332 2.443705 0.000000 10.605122 9.337059 6.557108 8.769212 8.886212 9.109270 9.179328 7.279085 7.424619 5.113673 10.197720 4.373207 10.886977 2.852379 12.039822 2.450376 2.450020 1.414351 1.414260 0.000000 2.508680 2.125548 3.449130 1.100718 3.315486 2.253202 3.411325 2.192683 3.893535 4.668005 2.663267 5.171257 4.179230 6.624719 5.106119 7.152361 7.692448 8.556569 9.014350 9.400831 0.000000 4.082826 2.153865 3.446526 3.330892 1.101384 3.408461 2.238344 3.906813 2.191998 4.642044 2.826331 5.932905 2.679027 7.131392 4.193713 7.948916 7.702206 9.139732 8.926255 9.584902 4.198948 0.000000 5.030220 3.289965 2.865155 2.207532 3.235482 1.102507 2.223721 2.654109 3.602301 4.049149 4.570036 4.180052 5.731969 5.670159 7.059282 6.676442 6.325501 8.027488 7.737632 8.496141 2.830213 4.232819 0.000000 4.272600 2.883158 3.994135 2.195413 3.216028 1.103740 2.218628 3.481767 4.240974 5.393143 3.889322 5.791544 5.011492 7.305684 6.181488 8.212014 8.029067 9.593506 9.437327 10.147068 2.445110 3.978951 1.792265 0.000000 4.904583 2.892671 3.991103 3.221549 2.199175 2.219230 1.104124 4.241208 3.484282 5.377901 3.949627 6.187377 4.391493 7.567345 5.777369 8.611110 8.033169 9.888134 9.388438 10.240805 3.986739 2.429941 2.969928 2.362870 0.000000 5.570999 3.288668 2.851210 3.229162 2.208093 2.225119 1.102625 3.589972 2.650006 4.019601 4.611505 4.711320 5.183707 6.000217 6.694832 7.157666 6.327080 8.372641 7.673475 8.602925 4.236364 2.804380 2.380360 2.975654 1.792779 0.000000 4.473116 3.407616 2.121508 2.181263 3.824891 2.883349 3.860341 1.104678 3.414491 2.740869 4.349275 2.758840 5.670464 4.191831 6.810977 4.766342 5.309747 6.179251 6.608768 6.981790 2.524078 4.904362 2.579638 3.696827 4.858523 4.076130 0.000000 3.335807 2.691749 2.173002 2.179829 3.364362 3.523935 4.099717 1.118697 2.860709 2.784724 3.217633 3.538824 4.404427 4.752235 5.412222 5.041755 5.954614 6.388911 7.133594 7.323587 2.499764 4.258823 3.737999 4.331987 5.041498 4.535775 1.797391 0.000000 4.219584 2.687284 2.175709 3.361030 2.180645 4.101461 3.526099 2.863202 1.120905 2.763861 3.278865 4.275596 3.505647 5.232340 4.825179 5.790813 5.981762 6.914966 7.076902 7.494006 4.233702 2.511438 4.547873 5.037193 4.335457 3.736029 3.878103 2.799206 0.000000 5.494339 3.415118 2.113462 3.828592 2.195150 3.873720 2.897283 3.413008 1.106868 2.685846 4.431505 4.012878 4.648678 4.953692 6.127325 5.886137 5.329261 6.954486 6.489643 7.222336 4.900185 2.519424 4.095710 4.870358 3.710536 2.587739 4.209192 3.871820 1.798800 0.000000 5.646584 4.456088 2.163566 4.192990 4.263413 4.980711 5.016989 2.758954 2.865858 1.120530 5.175763 2.189277 5.883852 2.789139 7.030707 3.099261 3.853851 4.288075 4.863609 5.046213 4.881127 4.992490 4.860573 6.033050 6.080025 4.908243 3.098545 2.583346 2.718292 3.246881 0.000000 6.521300 4.771255 2.100357 4.590553 4.030566 4.843992 4.492770 3.416810 2.558143 1.107180 5.771307 2.170248 6.313166 2.712586 7.667085 3.653154 3.151450 4.669794 4.288666 4.937235 5.522792 4.665679 4.606139 5.947414 5.516515 4.021531 3.758675 3.748127 2.880766 2.310465 1.786797 0.000000 6.404104 5.245504 2.835811 4.256180 5.261578 4.708547 5.341257 2.842758 4.264847 2.189082 6.193337 1.106175 7.318878 2.162195 8.492384 2.722972 3.395730 4.108726 4.583678 4.872252 4.711199 6.265453 4.107927 5.632171 6.426547 5.144397 2.197196 3.162787 4.633448 4.681709 2.517989 3.087510 0.000000 7.088704 5.408909 2.702474 4.531739 4.973891 4.433735 4.734376 3.388013 3.989438 2.164126 6.599710 1.105785 7.577406 2.176997 8.938088 3.439556 2.700018 4.620692 4.098990 4.887847 5.258743 5.915041 3.670899 5.408418 5.777674 4.197342 2.961460 4.095225 4.673201 4.029672 3.088521 2.525281 1.783061 0.000000 3.207951 2.719983 5.177957 4.164077 2.941169 4.644960 3.974541 5.080402 4.076048 6.384603 2.174416 7.688593 1.108764 8.917751 2.185598 9.518238 9.679817 10.735929 10.880554 11.369404 4.543623 2.305636 5.688358 4.812187 3.809027 4.853849 6.103843 5.075641 3.914863 4.662355 6.451023 6.602468 7.791294 7.819546 0.000000 3.158596 2.781776 4.571950 4.185450 2.977965 5.051359 4.444428 4.574685 3.429107 5.483561 2.168529 6.910663 1.109461 7.963557 2.185075 8.385014 8.786469 9.514508 9.871828 10.207353 4.648446 2.526783 5.944205 5.531979 4.688890 5.150475 5.667458 4.277236 2.811337 4.073841 5.297791 5.688455 7.041894 7.263217 1.773100 0.000000 3.919832 4.652478 6.968250 6.018277 5.166129 6.878732 6.402888 6.702627 5.901295 7.929338 3.512436 9.305826 2.186843 10.381283 1.105230 10.696549 11.266394 11.815785 12.336094 12.593907 6.133120 4.580534 7.899103 7.036301 6.331233 7.262581 7.730822 6.298698 5.309980 6.535455 7.661746 8.190457 9.311934 9.668228 2.531955 2.510123 0.000000 2.825656 4.100378 6.793070 5.249279 5.013077 6.116905 5.988251 6.204274 5.993552 7.926912 2.827014 9.126183 2.189415 10.355372 1.103042 10.699842 11.339645 11.933506 12.512447 12.789569 5.095042 4.694229 7.167747 6.055117 5.865917 6.998139 7.110909 5.868828 5.609404 6.806273 7.746895 8.380368 8.962651 9.417914 2.539728 3.105568 1.795108 0.000000 2.719529 4.118597 6.324704 5.234462 5.026206 6.406106 6.297779 5.767106 5.565860 7.204135 2.792481 8.458873 2.187411 9.526529 1.102708 9.683940 10.572589 10.828928 11.633050 11.753772 5.148178 4.809226 7.346413 6.614624 6.463655 7.197938 6.706051 5.160215 4.898095 6.416564 6.798915 7.671473 8.290751 8.940044 3.104498 2.558902 1.796783 1.772936 0.000000 7.709784 6.936662 4.599329 6.244784 6.979298 7.004668 7.450407 4.704906 5.689934 3.387533 7.589456 2.759333 8.510877 2.178757 9.489395 1.097507 3.433599 2.176901 3.918190 3.442472 6.619321 7.823527 6.556287 7.962835 8.551577 7.256424 4.347797 4.457894 5.612773 6.012367 2.914749 3.968470 2.537522 3.771224 9.178640 8.012364 10.208248 10.128215 9.058933 0.000000 9.199323 7.400560 4.553827 6.792571 6.648506 6.618742 6.513483 5.604262 5.416595 3.520750 8.563086 2.757391 9.277660 2.177473 10.671410 3.432952 1.097452 3.917437 2.177676 3.442592 7.620175 7.368439 5.902440 7.621553 7.480990 5.716928 5.351448 6.142225 5.956235 4.999877 4.221646 3.106765 3.709677 2.475450 9.472370 8.742542 11.244707 11.297885 10.680578 4.341228 0.000000 10.066540 9.253105 6.769677 8.670187 9.121173 9.344297 9.622933 7.120567 7.690125 5.367165 9.885282 4.733759 10.642319 3.453795 11.591344 2.177807 3.916073 1.096084 3.438243 2.179458 9.104473 9.859537 8.841263 10.342686 10.721124 9.276168 6.804573 6.866311 7.534586 7.772219 4.902706 5.541580 4.818114 5.574883 11.308974 9.998463 12.198186 12.329303 11.119399 2.503581 5.013502 0.000000 11.251989 9.608876 6.741335 9.075057 8.873438 9.059928 8.918887 7.746856 7.493303 5.455006 10.654818 4.733826 11.269155 3.454030 12.581978 3.916803 2.177985 3.438524 1.096109 2.179790 9.858517 9.505600 8.368473 10.083422 9.889806 8.129680 7.487606 8.065646 7.797857 7.021256 5.779910 4.963886 5.527287 4.794056 11.552487 10.597135 13.082741 13.311239 12.480958 5.014264 2.504734 4.346290 0.000000 11.625324 10.389126 7.623789 9.851671 9.919712 10.199868 10.238378 8.355204 8.436833 6.169335 11.220555 5.468988 11.864162 3.948194 12.989392 3.444265 3.444160 2.182186 2.182266 1.095818 10.478440 10.582124 9.585966 11.240287 11.291934 9.641160 8.065182 8.360578 8.459851 8.192920 6.049574 5.937616 5.948532 5.964324 12.358452 11.145184 13.509486 13.768703 12.677561 4.347965 4.348639 2.513435 2.514214 0.000000 C17H24N2O 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 0 248.19469999999984 AuxInfo=1/0/N:15,13,20,18,19,16,17,6,7,12,10,8,9,14,4,5,11,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,20.1/rA:44O1NNCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s1s2;s10;s11;s12;s13;s14;s14;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7905884 0.1263897 0.1202490 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= 14196 NPrTT= 71368 LenC2= 12084 LenP2D= 38148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.13D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.404524763124 -845.374747481034 0.029777282090 -845.633259217927 -0.258511736894 -845.528207844745 0.105051373183 -845.763917535457 -0.235709690712 -845.794928444601 -0.031010909144 -845.795555562797 -0.000627118196 -845.795790753220 -0.000235190422 -845.795817956169 -0.000027202949 -845.796021259736 -0.000203303567 -845.796019579131 0.000001680605 -845.796022345080 -0.000002765949 -845.796022393697 -0.000000048617 -845.796022571970 -0.000000178273 -845.796022581042 -0.000000009072 -845.796022581235 -0.000000000194 -845.796022581283 -0.000000000047 -845.796022581264 0.000000000019 -845.796022581 18 8.413947798515e+02 -5.006338009865e+03 1.799243734202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411036. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.83D+02 7.91D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 6.20D+01 2.03D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.15D-01 5.16D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.14D-05 8.14D-04. 70 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.01D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.13D-13 7.51D-08. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.65D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.395 0.792 178.401 -13.061 -14.775 156.819 353.394 0.852 327.426 -44.357 -56.028 294.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3931S 2017-08-29T03:31:17.000+02:00 -18.71580 -14.01806 -13.99565 -9.98594 -9.94692 -9.93477 -9.92891 -9.92465 -9.92179 -9.91564 -9.90670 -9.90654 -9.90543 -9.90451 -9.90426 -9.90293 -9.90086 -9.89948 -9.89612 -9.87629 -0.93156 -0.87491 -0.83035 -0.77742 -0.72235 -0.71165 -0.70582 -0.68678 -0.67337 -0.65654 -0.61482 -0.60392 -0.58231 -0.55347 -0.54558 -0.53589 -0.52427 -0.51674 -0.47349 -0.45871 -0.44946 -0.43064 -0.42619 -0.42024 -0.41309 -0.40604 -0.40108 -0.39063 -0.38749 -0.38067 -0.37212 -0.36913 -0.36027 -0.35478 -0.34750 -0.33921 -0.33710 -0.32442 -0.31943 -0.31584 -0.30876 -0.30767 -0.30351 -0.29734 -0.29516 -0.29448 -0.29028 -0.28604 -0.28018 -0.22580 -0.21902 -0.19581 -0.18719 -0.17029 -0.03800 -0.03667 -0.00998 0.06455 0.07298 0.08247 0.08577 0.08932 0.09221 0.09702 0.09873 0.10226 0.10935 0.11419 0.12553 0.12666 0.13041 0.13129 0.13635 0.13927 0.14220 0.14757 0.15274 0.15807 0.16074 0.16942 0.17130 0.17353 0.17739 0.18807 0.19085 0.19319 0.19584 0.20061 0.20311 0.20707 0.21130 0.21731 0.22688 0.23166 0.23840 0.24840 0.25433 0.25686 0.26369 0.26874 0.27508 0.27884 0.28419 0.28691 0.28849 0.29500 0.30262 0.30495 0.31345 0.32194 0.32547 0.33316 0.34054 0.34405 0.35216 0.35767 0.35825 0.36545 0.37219 0.37652 0.38414 0.38886 0.39286 0.39693 0.40434 0.41006 0.41871 0.42451 0.42632 0.43227 0.43729 0.43911 0.45466 0.45857 0.46251 0.47415 0.48132 0.49280 0.50292 0.50737 0.52546 0.53371 0.54520 0.55693 0.56760 0.58581 0.60314 0.61474 0.62720 0.63380 0.64256 0.66500 0.67914 0.70226 0.72306 0.73758 0.74749 0.76084 0.78678 0.80808 0.82077 0.84306 0.86766 0.87196 0.89579 0.90436 0.90995 0.91222 0.91885 0.93793 0.95051 0.95641 0.97699 0.98790 1.02108 1.02487 1.03769 1.04267 1.04648 1.04970 1.06348 1.07442 1.08183 1.09578 1.10105 1.11167 1.12004 1.13618 1.14761 1.15399 1.16964 1.20474 1.21594 1.22638 1.23031 1.26342 1.26898 1.28946 1.32400 1.33422 1.36529 1.39810 1.42573 1.48661 1.49566 1.55555 1.59846 1.71000 22.32880 22.41806 22.48454 22.53314 22.55358 22.56795 22.57527 22.59082 22.60577 22.63907 22.65311 22.66232 22.66688 22.67299 22.68539 22.69369 22.77719 31.52290 31.54622 41.57746 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 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 -0.291348 -0.144447 -0.079748 -0.154441 -0.143874 -0.439601 -0.441603 -0.377622 -0.391122 -0.340624 0.206759 -0.582335 -0.472960 0.498852 -0.674402 -0.410408 -0.417687 -0.229824 -0.227694 -0.242990 0.282240 0.240596 0.213250 0.228780 0.225852 0.215661 0.217953 0.213278 0.191780 0.222922 0.197277 0.221716 0.219731 0.217600 0.221857 0.220404 0.201764 0.228614 0.234012 0.232929 0.232924 0.224393 0.223807 0.227779 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 O N N C C C C C C C C C C C C C C C C C -0.291348 -0.144447 -0.079748 0.127799 0.096722 0.002429 -0.000090 0.053609 0.023580 0.078368 0.206759 -0.145004 -0.030699 0.498852 -0.010013 -0.177479 -0.184763 -0.005430 -0.003887 -0.015210 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