Gaussian 09 GINC-KIMIK2073 CBGUSER 000211626 EM64L-G09RevD.01 19-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 182.15649999999994 1 1 AuxInfo=1/0/N:15,10,14,5,13,12,11,8,9,6,7,4,2,3,1/E:(10,11)(13,14)/CRV:15.4/rA:45N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s5;s9;s11;s12;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11357.inp" -scrdir="/scratch/" chk=000211626.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 000211626 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 6 16 17 7 18 19 9 20 21 10 22 23 8 24 25 8 26 27 28 29 11 30 31 32 33 34 12 35 36 13 37 38 14 39 40 15 41 42 43 44 45 1.5375 1.5372 1.5376 1.5367 1.5305 1.1156 1.1147 1.5304 1.1147 1.1162 1.5322 1.116 1.1164 1.5168 1.1183 1.1164 1.5299 1.1138 1.1095 1.53 1.1092 1.1141 1.1115 1.1096 1.5377 1.1096 1.1089 1.106 1.0992 1.0987 1.5351 1.1083 1.1084 1.5349 1.1077 1.1077 1.5357 1.1074 1.1075 1.5259 1.108 1.108 1.0974 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 9 9 20 1 1 1 10 10 22 2 2 2 8 8 24 3 3 3 8 8 26 6 6 6 7 7 28 4 4 4 11 11 30 5 5 5 32 32 33 9 9 9 12 12 35 11 11 11 13 13 37 12 12 12 14 14 39 13 13 13 15 15 41 14 14 14 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 109.0041 107.6435 110.7426 108.92 109.4347 111.0423 112.3486 108.5726 109.0592 109.6046 110.2819 106.8045 112.5725 109.1405 108.4192 110.4278 109.6581 106.4152 113.9364 108.5648 108.6125 109.6972 109.5594 106.1737 113.6107 108.1751 108.3876 109.9279 110.0899 106.3733 111.6382 108.7463 111.1146 109.8959 110.4993 104.7026 111.7462 111.249 108.6708 110.4384 109.8449 104.6332 111.0257 109.939 110.4561 109.9274 110.4465 104.8751 110.0048 111.1322 111.3473 109.0615 109.0536 106.136 109.9845 113.58 113.5876 105.5372 105.6297 107.9221 111.0165 110.4483 110.4488 109.4429 109.441 105.9098 111.1284 110.2961 110.2968 109.5449 109.5393 105.8987 111.3431 110.2715 110.2676 109.5371 109.5352 105.7305 111.5212 110.0587 110.0566 109.5893 109.5881 105.869 111.1232 111.9423 111.9409 107.0755 107.0735 107.4076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 9 9 9 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 43 44 45 43 44 45 43 44 45 55.5282 -65.8609 178.1141 173.5241 52.1351 -63.8899 -64.9187 173.6923 57.6673 -55.2297 -178.2118 66.2655 -172.4187 64.5992 -50.9236 66.0181 -56.964 -172.4868 179.2286 -58.2176 56.817 -62.7212 59.8327 174.8673 57.8583 -179.5878 -64.5532 -61.8463 60.4986 175.4464 177.9635 -59.6916 55.2563 57.6888 -179.9663 -65.0185 -56.0622 -177.4787 67.7898 64.7346 -56.6819 -171.4134 -177.9551 60.6284 -54.1031 55.3965 -68.5547 176.7674 177.6551 53.7039 -60.974 -65.391 170.6577 55.9798 178.4259 -60.6884 57.4087 56.4948 177.3806 -64.5224 -59.6838 61.2019 179.299 178.0855 -63.8981 59.9469 56.7147 174.7311 -61.4239 -60.1494 57.867 -178.288 53.9661 175.8273 -68.9095 174.714 -63.4248 51.8384 -70.2322 51.629 166.8922 -53.6063 -175.4743 69.2748 70.7994 -51.0685 -166.3195 -174.2953 63.8367 -51.4142 179.6059 58.0172 -58.8073 57.484 -64.1047 179.0707 -58.0103 -179.5991 63.5764 179.9698 -58.3407 58.2868 -57.8549 63.8346 -179.5379 57.795 179.4845 -63.8879 179.9854 58.1778 -58.2121 57.8587 -63.9489 179.6612 -57.8908 -179.6984 63.9118 -179.9919 -58.1443 58.1636 -57.7591 64.0885 -179.6036 57.7815 179.629 -64.063 -179.9777 60.3524 -60.3112 57.9038 -61.7661 177.5702 -57.8627 -177.5326 61.8037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 9926 LenP2D= 31520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.40D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00289 0.00294 0.00297 0.00306 0.00335 0.00422 0.00448 0.00466 0.00497 0.00614 0.00720 0.01858 0.02098 0.03388 0.03438 0.03458 0.03480 0.03504 0.03571 0.03694 0.03904 0.03964 0.04066 0.04492 0.04614 0.04712 0.04726 0.04754 0.04772 0.04774 0.04782 0.04799 0.04833 0.04889 0.05173 0.05231 0.05377 0.05498 0.05518 0.05543 0.05937 0.06369 0.07018 0.07914 0.08012 0.08043 0.08216 0.08253 0.08306 0.08331 0.08364 0.08371 0.08455 0.08530 0.08754 0.09003 0.09695 0.11831 0.12059 0.12133 0.12178 0.12217 0.12225 0.12239 0.12489 0.12574 0.13551 0.15146 0.15513 0.15956 0.15996 0.16004 0.16024 0.16101 0.16717 0.20333 0.21625 0.21874 0.21890 0.21904 0.21990 0.23189 0.23716 0.26755 0.27362 0.27664 0.28066 0.28591 0.28818 0.28918 0.28963 0.29075 0.29237 0.29346 0.29677 0.30394 0.31258 0.31701 0.31814 0.31945 0.31963 0.31987 0.32039 0.32081 0.32185 0.32198 0.32292 0.32434 0.32571 0.32639 0.32660 0.32731 0.32755 0.32767 0.32806 0.32819 0.32821 0.32847 0.32861 0.32874 0.33020 0.33050 0.33642 0.33847 0.33937 0.34046 0.34102 0.34616 RFO step: Lambda=-7.70747407D-08. 1 2 3 0.00158080 0.00000155 0.00000000 0.00000105 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.92931 2.92856 2.93439 2.92704 2.90275 2.08872 2.08228 2.90738 2.08195 2.08850 2.90244 2.08905 2.08552 2.89778 2.07941 2.08361 2.92025 2.08906 2.09044 2.91911 2.08968 2.08928 2.08496 2.09400 2.93359 2.09120 2.09071 2.08683 2.08360 2.08422 2.92152 2.09644 2.09651 2.92062 2.09740 2.09694 2.92160 2.09729 2.09752 2.91669 2.09602 2.09568 2.08732 2.09011 2.09019 1.89431 1.86829 1.94740 1.90665 1.90806 1.93805 1.98073 1.84038 1.86758 1.92259 1.95969 1.88664 1.98027 1.86780 1.84410 1.94688 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0.00000 0.00001 0.00013 -0.00001 0.00000 0.00012 -0.00004 -0.00003 0.00009 -0.00009 -0.00023 -0.00010 0.00000 -0.00015 -0.00002 -0.00013 -0.00027 -0.00014 0.00028 0.00025 0.00027 0.00014 0.00012 0.00014 0.00033 0.00030 0.00032 0.00027 0.00015 0.00026 0.00027 0.00014 0.00025 0.00061 0.00049 0.00060 0.00000 0.00005 -0.00009 -0.00006 -0.00001 -0.00015 -0.00009 -0.00003 -0.00017 0.00007 0.00001 0.00014 0.00020 0.00015 0.00027 0.00014 0.00009 0.00021 -0.00001 0.00000 -0.00004 0.00006 0.00007 0.00003 0.00004 0.00004 0.00000 -0.00037 -0.00038 -0.00029 -0.00036 -0.00038 -0.00029 -0.00033 -0.00034 -0.00025 -0.00021 -0.00021 -0.00023 -0.00021 -0.00021 -0.00023 -0.00025 -0.00025 -0.00028 -0.00037 -0.00037 -0.00034 -0.00037 -0.00037 -0.00034 -0.00032 -0.00032 -0.00029 -0.00002 0.00001 -0.00007 -0.00001 0.00002 -0.00006 -0.00004 -0.00001 -0.00009 2.92916 2.92846 2.93434 2.92693 2.90269 2.08869 2.08229 2.90730 2.08191 2.08851 2.90233 2.08905 2.08550 2.89763 2.07936 2.08361 2.92022 2.08902 2.09047 2.91911 2.08973 2.08924 2.08496 2.09404 2.93342 2.09125 2.09075 2.08684 2.08364 2.08428 2.92143 2.09647 2.09654 2.92056 2.09743 2.09698 2.92155 2.09732 2.09756 2.91662 2.09605 2.09571 2.08736 2.09017 2.09026 1.89432 1.86816 1.94738 1.90656 1.90813 1.93820 1.98075 1.84036 1.86757 1.92260 1.95972 1.88659 1.98036 1.86780 1.84410 1.94692 1.92561 1.89410 2.03522 1.84034 1.85169 1.92162 1.92796 1.87905 2.01294 1.85923 1.84644 1.92569 1.93459 1.87819 1.94318 1.86895 1.93902 1.92768 1.93214 1.84965 1.95291 1.93763 1.86484 1.93066 1.92674 1.84706 1.93097 1.92357 1.91092 1.92138 1.91322 1.86254 1.91790 1.94170 1.94169 1.89144 1.89351 1.87597 1.87871 1.97465 1.97382 1.86656 1.86237 1.90112 1.96238 1.91320 1.91407 1.90612 1.90514 1.86008 1.96941 1.91114 1.91031 1.90565 1.90623 1.85775 1.97234 1.91096 1.91138 1.90496 1.90467 1.85588 1.96846 1.90691 1.90696 1.91079 1.91156 1.85575 1.94238 1.93962 1.94051 1.87955 1.87936 1.87955 0.94860 -1.15723 3.12014 3.00442 0.89859 -1.10723 -1.15504 3.02232 1.01650 -0.93397 -3.08909 1.17787 -2.96519 1.16288 -0.85335 1.19383 -0.96129 -2.97752 3.11150 -1.03379 0.95651 -1.12389 1.01401 3.00431 0.98200 3.11990 -1.17299 -1.10270 1.04031 3.03566 3.08495 -1.05523 0.94012 0.97998 3.12299 -1.16484 -0.98134 -3.09013 1.18085 1.07743 -1.03136 -3.04356 -3.10214 1.07226 -0.93995 0.95860 -1.20776 3.06935 3.06978 0.90342 -1.10266 -1.10674 3.01008 1.00401 3.13186 -1.05658 1.03452 1.03689 3.13163 -1.06045 -1.03616 1.05858 -3.13350 3.13349 -1.09128 1.08074 1.02627 3.08468 -1.02648 -1.05247 1.00595 -3.10522 0.94661 3.07568 -1.16388 3.02058 -1.13353 0.91010 -1.21948 0.90959 2.95322 -0.93806 -3.06842 1.17106 1.23220 -0.89816 -2.94187 -3.01253 1.14030 -0.90341 -3.13124 1.02825 -1.00820 1.02692 -1.09676 -3.13322 -1.00492 -3.12861 1.11812 -3.12793 -1.00156 1.02873 -1.00022 1.12615 -3.12674 1.02714 -3.12968 -1.09938 -3.13534 1.02050 -1.00806 1.01839 -1.10896 -3.13752 -1.00652 -3.13387 1.12076 -3.13823 -1.00896 1.01466 -1.00752 1.12176 -3.13781 1.01390 -3.14000 -1.11639 3.13604 1.04135 -1.05209 1.00896 -1.08574 3.10401 -1.01944 -3.11413 1.07561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.007422 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983483e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 6 16 17 7 18 19 9 20 21 10 22 23 8 24 25 8 26 27 28 29 11 30 31 32 33 34 12 35 36 13 37 38 14 39 40 15 41 42 43 44 45 1.5501 1.5497 1.5528 1.5489 1.5361 1.1053 1.1019 1.5385 1.1017 1.1052 1.5359 1.1055 1.1036 1.5334 1.1004 1.1026 1.5453 1.1055 1.1062 1.5447 1.1058 1.1056 1.1033 1.1081 1.5524 1.1066 1.1064 1.1043 1.1026 1.1029 1.546 1.1094 1.1094 1.5455 1.1099 1.1097 1.546 1.1098 1.11 1.5434 1.1092 1.109 1.1046 1.106 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 9 9 20 1 1 1 10 10 22 2 2 2 8 8 24 3 3 3 8 8 26 6 6 6 7 7 28 4 4 4 11 11 30 5 5 5 32 32 33 9 9 9 12 12 35 11 11 11 13 13 37 12 12 12 14 14 39 13 13 13 15 15 41 14 14 14 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 108.5361 107.0451 111.5778 109.2432 109.3236 111.0423 113.4874 105.4461 107.0042 110.1564 112.2821 108.0963 113.4614 107.0173 105.6594 111.5481 110.3299 108.5307 116.6034 105.4426 106.0918 110.0987 110.4691 107.6686 115.3235 106.5255 105.783 110.3433 110.8442 107.6234 111.337 107.086 111.0968 110.4463 110.6978 105.9816 111.8965 111.0136 106.8509 110.6131 110.3915 105.8355 110.6345 110.2114 109.4869 110.0856 109.6172 106.723 109.8924 111.2532 111.2464 108.3691 108.4898 107.4856 107.6458 113.1347 113.089 106.952 106.7045 108.9257 112.442 109.6165 109.6669 109.2109 109.1556 106.5745 112.8447 109.4977 109.4512 109.1848 109.2203 106.4386 113.0088 109.4895 109.5156 109.1456 109.1288 106.3323 112.7896 109.257 109.2595 109.4782 109.5235 106.3259 111.2938 111.1295 111.1831 107.691 107.6795 107.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 9 9 9 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 43 44 45 43 44 45 43 44 54.3526 -66.3021 178.7695 172.1522 51.4976 -63.4309 -66.1723 173.173 58.2446 -53.5148 -176.9882 67.4825 -169.9065 66.6201 -48.9092 68.3972 -55.0762 -170.6055 178.4094 -59.1057 54.9367 -64.2544 58.2305 172.2729 56.3976 178.8826 -67.0751 -63.2448 59.5458 173.8788 176.6927 -60.5168 53.8162 56.0881 178.8787 -66.7883 -56.2268 -177.052 67.6503 61.7325 -59.0927 -174.3904 -177.7374 61.4374 -53.8603 54.9285 -69.1864 175.8665 175.8853 51.7704 -63.1767 -63.4044 172.4807 57.5336 179.4263 -60.5521 59.258 59.401 179.4226 -60.7672 -59.3865 60.6351 -179.5548 179.5203 -62.5341 61.907 58.7857 176.7313 -58.8276 -60.3371 57.6085 -177.9504 54.2368 176.2205 -66.6803 173.0705 -64.9459 52.1533 -69.8663 52.1174 169.2166 -53.7506 -175.8081 67.0891 70.5881 -51.4694 -168.5722 -172.6134 65.3291 -51.7737 -179.4067 58.9149 -57.7633 58.8348 -62.8436 -179.5218 -57.5802 -179.2586 64.0632 -179.1963 -57.3635 58.9587 -57.2874 64.5454 -179.1324 58.8695 -179.2977 -62.9755 -179.6297 58.482 -57.7442 58.3612 -63.5271 -179.7533 -57.6546 -179.5429 64.2309 -179.7865 -57.7878 58.1552 -57.7052 64.2935 -179.7635 58.1109 -179.8904 -63.9474 179.6833 59.6646 -60.2763 57.8094 -62.2094 177.8498 -58.4072 -178.426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,10,14,5,13,12,11,8,9,6,7,4,2,3,1/E:(10,11)(13,14)/CRV:15.4/rA:45N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s5;s9;s11;s12;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537528 0.000000 1.537165 2.503220 0.000000 1.537635 2.482225 2.501996 0.000000 1.536653 2.529596 2.509197 2.534245 0.000000 2.548716 1.530493 2.941393 3.867525 3.072402 0.000000 2.551685 2.942687 1.530421 3.881903 3.062733 2.522089 0.000000 2.994142 2.531741 2.533388 4.353229 3.662032 1.529870 1.529977 0.000000 2.573636 3.886322 3.045051 1.532179 3.038193 5.113785 4.505519 5.370151 0.000000 2.555171 3.056514 3.887386 3.021358 1.516765 3.755153 4.469085 4.763537 3.590169 0.000000 3.913577 4.991851 4.419409 2.514749 4.457837 6.370076 5.930270 6.695419 1.537670 4.697148 0.000000 5.105024 6.351785 5.393565 3.882929 5.402439 7.637754 6.857546 7.832106 2.532632 5.680769 1.535138 0.000000 6.415728 7.521636 6.763777 5.046721 6.799237 8.897741 8.263548 9.150455 3.897286 6.917680 2.532008 1.534856 0.000000 7.640349 8.858290 7.860325 6.377611 7.875297 10.169124 9.307896 10.331334 5.068383 8.033123 3.898770 2.535750 1.535735 0.000000 8.933341 10.051668 9.206402 7.577738 9.239807 11.426190 10.685854 11.637143 6.388652 9.297171 5.063028 3.893790 2.531022 1.525877 0.000000 2.168257 1.115643 2.775258 2.632047 3.484832 2.175520 3.350064 2.818999 4.094553 4.025221 4.983252 6.413577 7.457968 8.853406 9.961050 0.000000 2.173912 1.114708 3.471791 2.739295 2.745432 2.183520 3.958933 3.498990 4.166889 2.665940 5.112425 6.514428 7.591603 8.966338 10.096364 1.790618 0.000000 2.174640 3.472541 1.114694 2.770655 2.715171 3.957253 2.185309 3.501280 2.702796 4.132637 4.103911 4.797927 6.241086 7.183769 8.593399 3.787784 4.319787 0.000000 2.166339 2.776709 1.116195 2.645716 3.468391 3.356525 2.176560 2.827526 3.272556 4.704333 4.383256 5.426807 6.660144 7.814368 9.072020 2.581011 3.788058 1.786519 0.000000 2.168479 2.682870 2.721410 1.115955 3.490954 4.079434 4.104056 4.415290 2.178424 4.037490 2.727936 4.163562 5.143111 6.541471 7.633888 2.345812 3.076179 3.133677 2.385318 0.000000 2.169409 2.671834 3.467231 1.116367 2.802442 4.141258 4.699952 4.954866 2.176953 2.686817 2.752137 4.174688 5.165816 6.556246 7.655665 2.898165 2.450476 3.799419 3.660144 1.784845 0.000000 2.164265 2.756230 2.724164 3.489987 1.118334 2.688261 2.663813 3.163718 4.056940 2.169687 5.524154 6.431138 7.862118 8.896345 10.290278 3.791088 3.088544 3.041290 3.768206 4.315056 3.802537 0.000000 2.165623 3.485387 2.689709 2.802805 1.116391 4.039968 3.379830 4.343031 2.701020 2.170296 4.154815 4.818010 6.290972 7.211425 8.641290 4.313840 3.781052 2.414768 3.677954 3.803037 3.235653 1.789103 0.000000 3.499626 2.163002 3.939341 4.639657 4.074990 1.113779 3.486532 2.177326 6.006540 4.515640 7.147814 8.497254 9.676206 11.010164 12.205267 2.473725 2.509737 5.000691 4.163134 4.703821 4.766967 3.705875 5.094987 0.000000 2.881851 2.190189 3.419668 4.289244 2.809676 1.109534 2.864180 2.181845 5.396953 3.337231 6.733162 7.915036 9.233600 10.443301 11.746149 3.104488 2.502413 4.263043 4.096197 4.743321 4.453714 2.145923 3.794154 1.760356 0.000000 2.893674 3.430561 2.191584 4.312241 2.808432 2.868012 1.109223 2.180928 4.774532 4.202104 6.285847 7.096828 8.571278 9.529990 10.963403 4.098436 4.275793 2.504138 3.105592 4.773910 5.034323 2.121692 3.014268 3.883715 2.769065 0.000000 3.500898 3.936817 2.162181 4.656346 4.062842 3.486067 1.114083 2.176992 5.099289 5.519944 6.461652 7.262355 8.653224 9.610681 10.990145 4.149789 4.999224 2.513171 2.469145 4.735135 5.582355 3.677660 4.190333 4.327150 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2.604318 3.146467 3.936087 3.067700 1.533439 3.877513 4.557998 4.886157 3.617109 0.000000 3.965677 5.009932 4.520880 2.528133 4.523366 6.421446 6.046056 6.772014 1.552387 4.723997 0.000000 5.199197 6.410180 5.545773 3.918934 5.520900 7.745313 7.043109 7.972534 2.575346 5.736149 1.546000 0.000000 6.518564 7.579148 6.929252 5.103654 6.921529 8.996344 8.453374 9.285918 3.959079 6.975959 2.575663 1.545524 0.000000 7.776209 8.950125 8.061464 6.455575 8.039266 10.313434 9.548435 10.516168 5.153470 8.122396 3.958848 2.578144 1.546042 0.000000 9.082353 10.148802 9.424665 7.676710 9.413262 11.569069 10.936045 11.824027 6.495177 9.395160 5.148803 3.955815 2.573147 1.543447 0.000000 2.130073 1.105301 2.738244 2.580352 3.476364 2.179743 3.321869 2.807199 4.057551 4.084127 4.924915 6.382972 7.433160 8.853706 9.972180 0.000000 2.148506 1.101896 3.458100 2.707835 2.747875 2.203913 3.963337 3.517882 4.145456 2.741455 5.064326 6.501190 7.574410 8.981805 10.114663 1.786750 0.000000 2.148212 3.457628 1.101723 2.777861 2.677691 3.958576 2.196802 3.518640 2.802132 4.113758 4.235107 4.994905 6.456178 7.439998 8.870063 3.728469 4.269378 0.000000 2.132532 2.752094 1.105185 2.607619 3.451151 3.352394 2.184024 2.835696 3.294193 4.715161 4.415989 5.504246 6.757809 7.943405 9.222441 2.509440 3.731761 1.791415 0.000000 2.132481 2.647126 2.682224 1.105480 3.475849 4.038869 4.058192 4.359894 2.178995 4.075812 2.763870 4.204735 5.223040 6.630247 7.754594 2.252180 3.023237 3.098031 2.288278 0.000000 2.139900 2.620223 3.457499 1.103611 2.802066 4.107250 4.693551 4.928778 2.182309 2.728627 2.768653 4.216395 5.226811 6.641072 7.758818 2.798378 2.361186 3.781568 3.585893 1.783430 0.000000 2.140001 2.750250 2.715198 3.481979 1.100377 2.740875 2.716235 3.241746 4.107843 2.176113 5.575960 6.552593 7.981976 9.070113 10.468468 3.757403 3.064151 2.987749 3.736678 4.257954 3.760367 0.000000 2.131654 3.477970 2.647575 2.793684 1.102600 4.071911 3.394040 4.376789 2.755739 2.184127 4.237801 4.971054 6.452014 7.421784 8.863836 4.248962 3.755811 2.324268 3.601274 3.749404 3.239628 1.777982 0.000000 3.504594 2.139958 3.945022 4.628354 4.128126 1.105481 3.502251 2.191729 6.037490 4.625170 7.137889 8.540461 9.701772 11.081006 12.267544 2.468246 2.513619 4.988052 4.140812 4.627082 4.687092 3.754041 5.111973 0.000000 2.912628 2.192367 3.433761 4.329539 2.890466 1.106214 2.878299 2.195481 5.492623 3.471279 6.807963 8.054561 9.363131 10.625237 11.925272 3.103716 2.528971 4.254750 4.084472 4.713821 4.440792 2.216721 3.850759 1.766125 0.000000 2.925171 3.440519 2.193175 4.363458 2.880789 2.882936 1.105813 2.193572 4.916169 4.293715 6.431797 7.326006 8.802715 9.822074 11.263064 4.069498 4.283122 2.506126 3.104612 4.741089 5.047905 2.195304 3.061023 3.901317 2.784240 0.000000 3.503126 3.931830 2.139057 4.657090 4.103036 3.501616 1.105600 2.190589 5.181883 5.586336 6.547904 7.423292 8.821756 9.833695 11.225158 4.098786 4.985192 2.513023 2.459126 4.649750 5.545073 3.725017 4.180290 4.345270 3.899684 1.764202 0.000000 4.025566 3.500394 3.507003 5.444414 4.487785 2.187107 2.184968 1.103312 6.483735 5.587124 7.833359 8.996262 10.341358 11.540448 12.873916 3.826500 4.361803 4.354782 3.851110 5.461542 5.952574 3.768611 5.102791 2.566152 2.489536 2.481632 2.565551 0.000000 3.459918 2.841680 2.858295 4.546852 4.497333 2.181372 2.182525 1.108096 5.680250 5.614652 6.833372 8.075633 9.294770 10.561837 11.801935 2.655190 3.853782 3.871533 2.694323 4.245885 5.134065 4.180438 5.095852 2.476231 3.098925 3.097818 2.474655 1.774472 0.000000 2.917699 4.293460 3.577837 2.194497 2.793295 5.449192 4.906821 5.828679 1.106617 3.102045 2.171924 2.792516 4.227307 5.256778 6.654933 4.673414 4.379131 3.110507 4.018613 3.106593 2.546194 3.829032 2.246504 6.353669 5.529539 4.954877 5.543349 6.765259 6.227108 0.000000 2.907876 4.305002 2.830350 2.194216 3.465278 5.391918 4.297085 5.349890 1.106359 4.332535 2.173314 2.784305 4.231051 5.251765 6.658243 4.363649 4.764714 2.225871 2.915247 2.542170 3.108013 4.314180 2.931982 6.303613 5.745342 4.636217 4.641956 6.330957 5.511573 1.784478 0.000000 3.524028 4.117413 4.671426 4.065361 2.144190 4.600409 5.119535 5.541463 4.368406 1.104301 5.481004 6.295020 7.553998 8.566877 9.867037 5.113100 3.741814 4.703435 5.565256 5.109996 3.776997 2.472314 2.491162 5.361519 3.976211 4.630368 6.114608 6.102078 6.386182 3.638981 5.007002 0.000000 2.931091 3.603685 4.316684 2.798947 2.212629 4.637613 5.225666 5.623206 3.119510 1.102594 3.955128 4.931678 6.063454 7.222208 8.434755 4.345998 3.107887 4.383591 4.945860 3.839911 2.255414 3.114485 2.556410 5.340157 4.408378 5.090081 6.198424 6.433675 6.219011 2.552198 4.020975 1.773478 0.000000 2.925866 2.884485 4.348236 3.479085 2.212323 3.503564 4.800597 4.773509 4.362214 1.102924 5.366649 6.529784 7.677878 8.916889 10.116428 3.843756 2.196865 4.764548 5.032156 4.326102 2.947994 2.554537 3.121268 4.032858 3.065283 4.613347 5.889215 5.417680 5.472572 4.024775 5.117959 1.770902 1.794716 0.000000 4.233466 5.077350 5.103117 2.758505 4.668830 6.556663 6.580005 7.142672 2.190207 4.511395 1.109387 2.179348 2.796213 4.242304 5.257929 5.046500 4.890316 4.955768 5.060410 3.098859 2.536680 5.757696 4.546023 7.181408 6.884286 6.920169 7.212857 8.201399 7.243732 2.522358 3.092653 5.270753 3.588405 5.039386 0.000000 4.221610 5.077521 4.609609 2.749931 5.096803 6.501520 6.138431 6.753259 2.190888 5.425912 1.109427 2.178660 2.807842 4.245790 5.269022 4.749762 5.226483 4.458048 4.235995 2.521362 3.087542 6.088998 4.922427 7.127417 7.052200 6.696525 6.547344 7.843225 6.633388 3.092257 2.533084 6.290027 4.740354 5.940472 1.778696 0.000000 5.341050 6.635169 5.787494 4.218460 5.343366 7.909208 7.211962 8.208205 2.798139 5.422630 2.183440 1.109895 2.178969 2.807473 4.243399 6.786501 6.651485 5.151912 5.950367 4.750761 4.421410 6.366136 4.691074 8.758400 8.067896 7.329429 7.656187 9.182901 8.454025 2.557411 3.100966 5.807240 4.596933 6.308550 2.540698 3.096181 0.000000 5.342594 6.642469 5.372045 4.219290 5.734903 7.873191 6.827162 7.883817 2.809977 6.214175 2.182660 1.109655 2.179252 2.802377 4.242475 6.573516 6.907300 4.693688 5.278776 4.399197 4.761453 6.682303 5.073999 8.721667 8.222797 7.136317 7.049550 8.877627 7.947433 3.135030 2.561433 6.757648 5.550483 7.056796 3.096005 2.528440 1.777712 0.000000 6.684133 7.624695 7.322113 5.223264 7.013122 9.093009 8.841846 9.559544 4.249951 6.828579 2.810040 2.182872 1.109836 2.178870 2.796314 7.517544 7.459703 6.948635 7.197707 5.412666 5.109348 8.105208 6.652956 9.734507 9.416529 9.162315 9.325148 10.622075 9.602349 4.413658 4.769116 7.395534 5.825992 7.448816 2.572724 3.143930 2.533082 3.096514 0.000000 6.681419 7.625502 6.995785 5.218906 7.313190 9.056825 8.528569 9.278654 4.255048 7.469182 2.804694 2.183303 1.109961 2.178745 2.799298 7.319479 7.682440 6.615032 6.649877 5.100750 5.400085 8.353428 6.927146 9.695718 9.545294 9.007003 8.832283 10.355767 9.155064 4.770293 4.436347 8.160618 6.600636 8.087693 3.115741 2.579512 3.096755 2.538714 1.776675 0.000000 7.869368 9.111207 8.225509 6.640114 7.916089 10.435033 9.669252 10.692546 5.265652 7.903606 4.247359 2.803944 2.179820 1.109168 2.180407 9.147528 9.090933 7.541267 8.254758 6.987633 6.773148 8.933619 7.233963 11.248369 10.633382 9.820122 10.005395 11.682899 10.850522 5.133230 5.421701 8.214502 6.998237 8.756376 4.440122 4.780669 2.575881 3.121551 2.534314 3.093632 0.000000 7.869644 9.113869 7.939733 6.638689 8.185963 10.405892 9.387157 10.445112 5.272438 8.465328 4.245384 2.806798 2.179717 1.108986 2.180855 8.987180 9.276078 7.238914 7.784731 6.750631 6.996353 9.162495 7.490283 11.216827 10.750102 9.679123 9.551554 11.444411 10.459481 5.445796 5.135007 8.911855 7.656858 9.307619 4.775784 4.431046 3.134689 2.573616 3.093535 2.531715 1.775287 0.000000 9.962719 11.096332 10.239299 8.608013 10.218415 12.485354 11.726216 12.690722 7.345836 10.223404 6.086789 4.772099 3.534622 2.200115 1.104561 10.952827 11.086641 9.608496 10.072229 8.723088 8.730084 11.253958 9.593043 13.223553 12.808489 12.007920 11.970874 13.721256 12.694439 7.431154 7.431255 10.623395 9.277788 10.996621 6.246744 6.255506 4.928111 4.927139 3.810233 3.814949 2.522405 2.526789 0.000000 9.238482 10.221262 9.751820 7.794788 9.514994 11.681953 11.273101 12.076372 6.712014 9.320648 5.308181 4.279189 2.840298 2.199157 1.106037 10.074471 10.067945 9.267014 9.584989 7.922498 7.719297 10.596379 9.043015 12.331994 12.003796 11.579048 11.657686 13.136242 12.082542 6.807991 7.045484 9.778147 8.300414 9.979513 5.182705 5.494724 4.465060 4.807684 2.609996 3.162268 2.548957 3.108308 1.784901 0.000000 9.244661 10.230467 9.515824 7.800051 9.747092 11.662255 11.035696 11.862481 6.722741 9.809696 5.312884 4.285499 2.845918 2.199868 1.106081 9.935524 10.243543 9.025584 9.186595 7.720090 7.924015 10.796122 9.254788 12.310050 12.114016 11.463544 11.272860 12.929078 11.736829 7.052574 6.830560 10.379018 8.871571 10.475424 5.481667 5.198795 4.814164 4.472471 3.165420 2.619391 3.108443 2.546614 1.784807 1.786095 0.000000 1.4353934 0.1680601 0.1618667 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= 202 202 203 203 203 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 9856 LenP2D= 31292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.39D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 203 203 203 203 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -604.764192881783 -604.867015921534 -0.102823039751 -605.146128136783 -0.279112215249 -605.155251755134 -0.009123618351 -605.160555228453 -0.005303473319 -605.160636582866 -0.000081354413 -605.160647862215 -0.000011279349 -605.160370247533 0.000277614682 -605.160370569018 -0.000000321485 -605.160370581801 -0.000000012784 -605.160370627554 -0.000000045753 -605.160370627811 -0.000000000257 -605.160370627851 -0.000000000040 -605.160370627868 -0.000000000017 -605.160370628 14 6.018928129187e+02 -3.521748388406e+03 1.246336170724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 402653184 MDV= 157066635 LenX= 157066635 LenY= 157022094 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19014066e+00 2.18737155e-01 -4.55375682e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001931837 -0.002790019 -0.006532327 -0.008439537 0.007632706 -0.012870523 0.004457879 -0.016578046 0.004562923 0.009884797 0.004241108 -0.005772279 -0.005452417 -0.000720010 0.017374452 -0.009731508 0.006675076 -0.003081034 -0.003287584 -0.007854247 0.008344696 -0.013818976 -0.006975225 -0.000492301 -0.002612724 -0.000415915 0.001851921 0.001957752 0.013186010 0.002078561 -0.000634814 -0.000181043 0.001475746 0.000979614 0.000951649 -0.003871698 0.001185009 -0.001180789 0.004394382 0.000849189 -0.000321094 0.000500098 0.007742653 -0.000996044 0.002348895 0.003110088 0.000751027 0.008027795 0.003420068 -0.008138148 0.003217053 -0.004787517 0.006270195 -0.005109999 -0.000991618 0.008088517 0.002060207 -0.004901479 0.001560686 0.006753988 -0.004380913 -0.006737987 0.003816576 0.010100827 0.000061775 -0.006594521 -0.005114194 -0.000723639 -0.008271249 0.005484192 -0.000570839 0.001881278 0.001057262 -0.001076138 -0.001141858 0.000760918 -0.000480037 -0.001708709 0.003263555 0.004693329 -0.002037171 0.004006817 0.001217860 -0.000788331 0.002491146 0.001290413 -0.000025083 0.001280019 0.000372453 -0.002596290 0.001539346 0.001152331 -0.002456841 -0.000772074 -0.003394633 0.000852747 0.002768723 -0.000748795 -0.000952453 -0.002402987 0.000569231 -0.001490204 -0.000345165 0.001015033 0.000867965 -0.000535209 -0.001270723 0.000260554 -0.000315657 0.001682231 0.000137377 -0.000479569 -0.001403641 -0.000840770 -0.000223045 0.001720890 0.000756350 -0.000373225 -0.001845751 -0.000309815 -0.000917389 0.001084688 0.000042676 -0.001040269 -0.000795837 -0.000584574 0.004470251 -0.000992324 0.002784873 -0.000362506 0.006194736 -0.001946355 -0.000821565 -0.004221023 -0.004916729 0.017374452 0.004697884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.166726452260 -605.166755811219 -0.000029358959 -605.166654961603 0.000100849616 -605.166654936728 0.000000024875 -605.166655361169 -0.000000424441 -605.166655411866 -0.000000050697 -605.166655418328 -0.000000006462 -605.166655418465 -0.000000000138 -605.166655418450 0.000000000015 -605.166655418 9 6.017148230257e+02 -3.501663595070e+03 1.236445086301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 402653184 MDV= 157066635 LenX= 157066635 LenY= 157022094 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= 22155 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 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 -14.261730 -10.095013 -10.093678 -10.093647 -10.090499 -10.042158 -10.041951 -10.035727 -10.034544 -10.030341 -10.008235 -9.985202 -9.968473 -9.959507 -9.941981 -1.062801 -0.884791 -0.860017 -0.850201 -0.840421 -0.803292 -0.767009 -0.752979 -0.734927 -0.718779 -0.692444 -0.661244 -0.648230 -0.630851 -0.615174 -0.597773 -0.589657 -0.580500 -0.575143 -0.553793 -0.535230 -0.534393 -0.521137 -0.507926 -0.507052 -0.500761 -0.490530 -0.483659 -0.475391 -0.472361 -0.465292 -0.462053 -0.458657 -0.441526 -0.437126 -0.429461 -0.425371 -0.424779 -0.422938 -0.407270 -0.392813 -0.375356 -0.360839 -0.352012 -0.348798 -0.111214 -0.082225 -0.074566 -0.066735 -0.063524 -0.062609 -0.049167 -0.047012 -0.028865 -0.027992 -0.021426 -0.014420 -0.006032 -0.003006 0.005325 0.010121 0.013472 0.023062 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|45 H 1S|2S 1.15952 0.83074 0.82830 0.81123 0.98982 0.98947 0.98828 0.18579 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0.61120 0.85191 0.91651 0.88265 0.04712 0.18975 0.14488 1.17425 0.81437 0.72452 0.68770 0.87978 0.91914 0.90430 0.15876 0.22270 0.20181 0.51180 0.23467 0.51297 0.22558 0.51313 0.22447 0.51226 0.22942 0.51203 0.22961 0.51287 0.22418 0.51425 0.22860 0.51302 0.22464 0.50775 0.23458 0.51303 0.25361 0.51337 0.24911 0.50778 0.23532 0.51170 0.22810 0.51121 0.27501 0.51344 0.26205 0.51371 0.25393 0.50296 0.23007 0.50956 0.24628 0.50907 0.25243 0.51220 0.28290 0.51213 0.28250 0.51286 0.28935 0.51287 0.28815 0.51300 0.29241 0.51292 0.29217 0.51372 0.28818 0.51377 0.28750 0.51036 0.26157 0.51047 0.27748 0.51044 0.27716 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.092659 -0.339360 -0.345287 -0.347221 -0.304293 -0.444306 -0.448639 -0.399778 -0.418209 -0.698714 -0.374184 -0.376761 -0.354937 -0.356643 -0.687325 0.253525 0.261452 0.262402 0.258321 0.258367 0.262949 0.257152 0.262336 0.257661 0.233363 0.237515 0.256894 0.260206 0.213775 0.224515 0.232357 0.266973 0.244158 0.238498 0.204897 0.205368 0.197787 0.198978 0.194598 0.194913 0.198095 0.198734 0.228075 0.212043 0.212408 1.00000 -3.24884396e+00 1.95005689e-01 5.54282848e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2577 0.4957 0.1409 8.2738 -52.6424 -84.0857 -88.0579 0.4174 0.3597 1.2214 22.2862 -9.1570 -13.1292 0.4174 0.3597 1.2214 -108.2989 1.9583 -1.5451 -32.4047 -11.3304 -3.4865 -28.3021 2.3835 4.8231 0.4180 -7241.9909 -709.0582 -449.7837 18.5418 102.0322 -7.2934 -15.7846 45.5128 -7.6325 -1401.1284 -1380.3026 -184.3091 -12.6537 -2.3027 -14.4996 0 -605.1666554 3.816E-9 1.744E-5 16.5692625,-6.8080149,-9.7612476,0.3103077,0.2674152,0.9081101 C01 [X(C14H30N1)] -3.3550818 0.1729492 0.0352826 @ -0.000013370 0.000007719 0.000024725 0.000011958 0.000014387 0.000026711 -0.000035941 0.000013305 -0.000017691 0.000006329 -0.000014392 0.000010122 0.000021267 0.000004763 -0.000045645 -0.000002544 -0.000014472 0.000000007 0.000007346 -0.000002966 -0.000029220 0.000022663 0.000029811 -0.000014926 0.000033240 0.000009432 -0.000039826 -0.000025777 -0.000064589 0.000044352 -0.000025079 0.000004578 0.000015834 -0.000011131 -0.000002104 -0.000000131 0.000002710 0.000001304 0.000001614 0.000007211 -0.000005154 -0.000004396 -0.000043449 0.000000309 0.000008133 -0.000004186 0.000026710 0.000002959 0.000002934 0.000022614 0.000009985 -0.000016480 -0.000010262 -0.000031836 0.000006989 -0.000007093 -0.000023962 0.000014009 0.000015314 -0.000012583 0.000002304 -0.000006063 0.000006383 0.000015741 -0.000001258 0.000020358 -0.000010451 -0.000006487 0.000026106 0.000009067 0.000020347 0.000008911 -0.000000230 0.000010559 0.000000952 -0.000001504 -0.000021509 0.000003001 0.000008918 0.000004872 -0.000031640 0.000002590 0.000003046 -0.000019691 -0.000005585 0.000008717 -0.000033778 -0.000007642 0.000002495 0.000023006 0.000010568 -0.000015901 -0.000006108 0.000009155 -0.000024291 0.000042448 0.000012684 0.000004037 0.000027502 -0.000007427 0.000004146 0.000018228 0.000000884 0.000016808 0.000009821 0.000000195 0.000008256 -0.000013924 0.000001203 -0.000005167 0.000012251 -0.000001556 -0.000022968 -0.000010796 -0.000000487 0.000019882 0.000010216 -0.000002333 -0.000000590 -0.000014749 -0.000000903 -0.000010181 0.000010189 -0.000002359 -0.000023203 -0.000008144 0.000004015 -0.000011513 0.000014393 0.000005109 0.000025532 0.000004679 -0.000000654 -0.000008778 -0.000023843 182.15649999999994 AuxInfo=1/0/N:15,10,14,5,13,12,11,8,9,6,7,4,2,3,1/E:(10,11)(13,14)/CRV:15.4/rA:45N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s5;s9;s11;s12;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000211626 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H30N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.15649999999994 1 1 AuxInfo=1/0/N:15,10,14,5,13,12,11,8,9,6,7,4,2,3,1/E:(10,11)(13,14)/CRV:15.4/rA:45N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s5;s9;s11;s12;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11987.inp" -scrdir="/scratch/" chk=000211626-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 000211626 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000499 0.000123 0.079018 0.025769 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.234092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.3370349576 210 480 210 60 60 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,10,14,5,13,12,11,8,9,6,7,4,2,3,1/E:(10,11)(13,14)/CRV:15.4/rA:45N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s5;s9;s11;s12;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.550123 0.000000 1.549729 2.516328 0.000000 1.552810 2.495041 2.529644 0.000000 1.548925 2.562825 2.527734 2.556870 0.000000 2.580764 1.536069 2.963074 3.896644 3.143795 0.000000 2.582096 2.955405 1.538519 3.919914 3.124725 2.541003 0.000000 3.032377 2.544590 2.554572 4.384578 3.744244 1.545331 1.544728 0.000000 2.627975 3.926100 3.138650 1.535904 3.098425 5.191691 4.622589 5.467017 0.000000 2.604318 3.146468 3.936087 3.067700 1.533439 3.877513 4.557998 4.886157 3.617108 0.000000 3.965677 5.009931 4.520880 2.528133 4.523366 6.421445 6.046056 6.772013 1.552387 4.723996 0.000000 5.199197 6.410179 5.545773 3.918934 5.520900 7.745312 7.043109 7.972534 2.575345 5.736148 1.546000 0.000000 6.518564 7.579148 6.929253 5.103654 6.921530 8.996343 8.453373 9.285918 3.959080 6.975959 2.575663 1.545524 0.000000 7.776208 8.950125 8.061464 6.455575 8.039266 10.313433 9.548434 10.516168 5.153470 8.122396 3.958848 2.578144 1.546042 0.000000 9.082353 10.148802 9.424666 7.676710 9.413262 11.569068 10.936045 11.824026 6.495177 9.395160 5.148803 3.955815 2.573147 1.543447 0.000000 2.130072 1.105301 2.738244 2.580352 3.476364 2.179743 3.321869 2.807200 4.057551 4.084127 4.924914 6.382971 7.433160 8.853705 9.972179 0.000000 2.148506 1.101895 3.458099 2.707835 2.747875 2.203912 3.963337 3.517882 4.145455 2.741455 5.064325 6.501189 7.574410 8.981805 10.114663 1.786750 0.000000 2.148212 3.457629 1.101723 2.777861 2.677692 3.958576 2.196802 3.518640 2.802132 4.113758 4.235107 4.994904 6.456178 7.439997 8.870063 3.728468 4.269378 0.000000 2.132533 2.752094 1.105185 2.607619 3.451152 3.352394 2.184024 2.835696 3.294194 4.715162 4.415989 5.504246 6.757809 7.943404 9.222441 2.509439 3.731761 1.791415 0.000000 2.132481 2.647126 2.682225 1.105480 3.475849 4.038869 4.058192 4.359894 2.178995 4.075812 2.763869 4.204735 5.223039 6.630247 7.754594 2.252180 3.023237 3.098031 2.288278 0.000000 2.139900 2.620223 3.457499 1.103611 2.802067 4.107250 4.693551 4.928778 2.182309 2.728627 2.768653 4.216394 5.226811 6.641072 7.758818 2.798377 2.361186 3.781568 3.585894 1.783430 0.000000 2.140001 2.750250 2.715198 3.481978 1.100377 2.740874 2.716235 3.241746 4.107843 2.176113 5.575960 6.552592 7.981976 9.070112 10.468468 3.757402 3.064151 2.987749 3.736678 4.257954 3.760367 0.000000 2.131654 3.477970 2.647575 2.793683 1.102600 4.071911 3.394041 4.376789 2.755738 2.184126 4.237800 4.971053 6.452014 7.421783 8.863836 4.248962 3.755811 2.324268 3.601274 3.749404 3.239628 1.777982 0.000000 3.504594 2.139958 3.945022 4.628354 4.128126 1.105482 3.502251 2.191729 6.037491 4.625170 7.137888 8.540461 9.701772 11.081006 12.267544 2.468247 2.513619 4.988053 4.140812 4.627082 4.687092 3.754041 5.111973 0.000000 2.912627 2.192366 3.433761 4.329538 2.890465 1.106214 2.878299 2.195481 5.492623 3.471279 6.807963 8.054560 9.363131 10.625236 11.925272 3.103716 2.528970 4.254750 4.084472 4.713821 4.440791 2.216721 3.850759 1.766125 0.000000 2.925172 3.440520 2.193175 4.363458 2.880789 2.882936 1.105814 2.193572 4.916170 4.293715 6.431797 7.326006 8.802715 9.822074 11.263064 4.069499 4.283122 2.506127 3.104613 4.741090 5.047905 2.195304 3.061023 3.901317 2.784240 0.000000 3.503126 3.931831 2.139057 4.657090 4.103035 3.501616 1.105600 2.190588 5.181882 5.586336 6.547904 7.423292 8.821755 9.833695 11.225157 4.098786 4.985191 2.513023 2.459126 4.649750 5.545073 3.725016 4.180290 4.345269 3.899683 1.764201 0.000000 4.025566 3.500394 3.507002 5.444414 4.487785 2.187108 2.184968 1.103312 6.483735 5.587124 7.833358 8.996261 10.341357 11.540448 12.873915 3.826500 4.361803 4.354782 3.851110 5.461542 5.952574 3.768610 5.102791 2.566152 2.489536 2.481631 2.565551 0.000000 3.459918 2.841681 2.858295 4.546852 4.497333 2.181373 2.182525 1.108096 5.680250 5.614653 6.833371 8.075633 9.294770 10.561837 11.801935 2.655190 3.853782 3.871532 2.694323 4.245885 5.134065 4.180438 5.095852 2.476232 3.098925 3.097818 2.474654 1.774473 0.000000 2.917699 4.293461 3.577838 2.194497 2.793295 5.449191 4.906821 5.828679 1.106617 3.102045 2.171923 2.792516 4.227307 5.256777 6.654932 4.673414 4.379131 3.110507 4.018613 3.106592 2.546195 3.829032 2.246503 6.353669 5.529539 4.954877 5.543349 6.765259 6.227107 0.000000 2.907876 4.305002 2.830351 2.194216 3.465278 5.391917 4.297085 5.349889 1.106359 4.332535 2.173314 2.784305 4.231051 5.251765 6.658243 4.363648 4.764713 2.225871 2.915247 2.542170 3.108013 4.314180 2.931981 6.303613 5.745341 4.636218 4.641956 6.330956 5.511573 1.784478 0.000000 3.524028 4.117414 4.671426 4.065361 2.144190 4.600408 5.119535 5.541463 4.368406 1.104301 5.481003 6.295020 7.553999 8.566877 9.867037 5.113100 3.741815 4.703435 5.565257 5.109996 3.776997 2.472314 2.491162 5.361519 3.976211 4.630368 6.114607 6.102078 6.386182 3.638981 5.007002 0.000000 2.931091 3.603685 4.316684 2.798946 2.212630 4.637612 5.225667 5.623206 3.119509 1.102595 3.955127 4.931677 6.063453 7.222207 8.434754 4.345997 3.107887 4.383591 4.945861 3.839910 2.255414 3.114485 2.556410 5.340157 4.408379 5.090082 6.198424 6.433676 6.219011 2.552198 4.020975 1.773479 0.000000 2.925865 2.884485 4.348236 3.479085 2.212323 3.503563 4.800597 4.773509 4.362214 1.102925 5.366649 6.529783 7.677878 8.916889 10.116428 3.843756 2.196865 4.764548 5.032157 4.326102 2.947994 2.554537 3.121267 4.032858 3.065283 4.613347 5.889215 5.417680 5.472572 4.024775 5.117958 1.770902 1.794717 0.000000 4.233466 5.077350 5.103117 2.758506 4.668830 6.556663 6.580005 7.142672 2.190208 4.511395 1.109387 2.179348 2.796213 4.242304 5.257928 5.046499 4.890316 4.955768 5.060410 3.098859 2.536680 5.757696 4.546022 7.181408 6.884286 6.920170 7.212857 8.201399 7.243732 2.522358 3.092653 5.270753 3.588404 5.039386 0.000000 4.221611 5.077521 4.609610 2.749931 5.096803 6.501520 6.138431 6.753259 2.190889 5.425912 1.109427 2.178660 2.807842 4.245790 5.269022 4.749761 5.226483 4.458049 4.235996 2.521362 3.087542 6.088998 4.922427 7.127417 7.052200 6.696525 6.547344 7.843225 6.633388 3.092257 2.533085 6.290027 4.740353 5.940472 1.778695 0.000000 5.341049 6.635169 5.787495 4.218460 5.343366 7.909207 7.211961 8.208204 2.798138 5.422630 2.183439 1.109894 2.178969 2.807473 4.243399 6.786500 6.651485 5.151911 5.950367 4.750760 4.421410 6.366136 4.691074 8.758400 8.067896 7.329430 7.656186 9.182901 8.454025 2.557411 3.100966 5.807240 4.596932 6.308550 2.540698 3.096181 0.000000 5.342594 6.642469 5.372045 4.219290 5.734904 7.873191 6.827162 7.883816 2.809977 6.214175 2.182660 1.109656 2.179252 2.802377 4.242474 6.573515 6.907300 4.693688 5.278776 4.399197 4.761453 6.682303 5.073998 8.721667 8.222796 7.136317 7.049550 8.877627 7.947433 3.135030 2.561434 6.757648 5.550483 7.056797 3.096006 2.528441 1.777711 0.000000 6.684133 7.624695 7.322114 5.223264 7.013123 9.093009 8.841846 9.559545 4.249951 6.828580 2.810041 2.182872 1.109836 2.178870 2.796314 7.517544 7.459704 6.948635 7.197707 5.412667 5.109349 8.105208 6.652956 9.734507 9.416529 9.162316 9.325148 10.622075 9.602349 4.413658 4.769117 7.395535 5.825992 7.448816 2.572724 3.143930 2.533082 3.096514 0.000000 6.681419 7.625502 6.995786 5.218906 7.313191 9.056825 8.528569 9.278654 4.255049 7.469182 2.804695 2.183303 1.109960 2.178744 2.799297 7.319479 7.682441 6.615032 6.649877 5.100750 5.400086 8.353428 6.927145 9.695719 9.545294 9.007004 8.832283 10.355767 9.155064 4.770293 4.436348 8.160618 6.600635 8.087694 3.115741 2.579512 3.096754 2.538714 1.776675 0.000000 7.869368 9.111207 8.225510 6.640114 7.916089 10.435033 9.669252 10.692546 5.265653 7.903606 4.247359 2.803945 2.179820 1.109168 2.180406 9.147527 9.090933 7.541267 8.254758 6.987633 6.773148 8.933620 7.233963 11.248370 10.633382 9.820123 10.005395 11.682899 10.850522 5.133230 5.421702 8.214502 6.998236 8.756376 4.440122 4.780669 2.575882 3.121551 2.534314 3.093631 0.000000 7.869644 9.113869 7.939733 6.638689 8.185964 10.405891 9.387157 10.445111 5.272438 8.465328 4.245384 2.806799 2.179717 1.108986 2.180856 8.987179 9.276077 7.238914 7.784731 6.750631 6.996353 9.162495 7.490282 11.216827 10.750101 9.679123 9.551553 11.444411 10.459481 5.445796 5.135007 8.911856 7.656858 9.307619 4.775784 4.431046 3.134689 2.573616 3.093535 2.531715 1.775287 0.000000 9.962720 11.096332 10.239300 8.608014 10.218415 12.485354 11.726216 12.690722 7.345837 10.223404 6.086790 4.772099 3.534622 2.200116 1.104562 10.952827 11.086641 9.608496 10.072230 8.723088 8.730084 11.253958 9.593043 13.223554 12.808489 12.007921 11.970875 13.721256 12.694439 7.431154 7.431255 10.623396 9.277788 10.996621 6.246744 6.255507 4.928111 4.927140 3.810233 3.814948 2.522405 2.526790 0.000000 9.238482 10.221262 9.751821 7.794788 9.514994 11.681952 11.273101 12.076372 6.712015 9.320648 5.308182 4.279190 2.840299 2.199158 1.106037 10.074470 10.067945 9.267015 9.584989 7.922498 7.719297 10.596379 9.043015 12.331994 12.003796 11.579049 11.657686 13.136242 12.082542 6.807991 7.045484 9.778147 8.300413 9.979513 5.182705 5.494724 4.465060 4.807685 2.609996 3.162268 2.548957 3.108308 1.784902 0.000000 9.244661 10.230467 9.515825 7.800051 9.747092 11.662255 11.035695 11.862481 6.722741 9.809696 5.312884 4.285499 2.845918 2.199868 1.106082 9.935523 10.243542 9.025584 9.186595 7.720090 7.924015 10.796122 9.254788 12.310050 12.114015 11.463544 11.272860 12.929078 11.736828 7.052574 6.830560 10.379018 8.871570 10.475423 5.481667 5.198795 4.814164 4.472471 3.165419 2.619390 3.108443 2.546614 1.784807 1.786096 0.000000 C14H30N(1+) 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 0 182.15649999999994 AuxInfo=1/0/N:15,10,14,5,13,12,11,8,9,6,7,4,2,3,1/E:(10,11)(13,14)/CRV:15.4/rA:45N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s5;s9;s11;s12;s13;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4353932 0.1680601 0.1618667 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= 11325 NPrTT= 55020 LenC2= 9856 LenP2D= 31292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.39D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 203 203 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -604.779596430763 -604.875681461552 -0.096085030789 -605.148488213860 -0.272806752308 -605.160064197109 -0.011575983249 -605.166347698402 -0.006283501293 -605.166448439173 -0.000100740771 -605.166460197836 -0.000011758662 -605.166502055932 -0.000041858096 -605.166502608233 -0.000000552302 -605.166502621449 -0.000000013216 -605.166502696084 -0.000000074634 -605.166502696844 -0.000000000761 -605.166502697071 -0.000000000227 -605.166502697065 0.000000000006 -605.166502697 14 6.017154933585e+02 -3.501664303131e+03 1.236445272118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283770. IVT= 153820 IEndB= 153820 NGot= 402653184 MDV= 157066275 LenX= 157066275 LenY= 157021734 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= 22155 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250142893. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.00D-15 1.00D-09 XBig12= 1.32D+02 1.81D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.00D-15 1.00D-09 XBig12= 6.18D+00 2.94D-01. 135 vectors produced by pass 2 Test12= 9.00D-15 1.00D-09 XBig12= 1.00D-02 8.17D-03. 134 vectors produced by pass 3 Test12= 9.00D-15 1.00D-09 XBig12= 9.20D-07 8.14D-05. 42 vectors produced by pass 4 Test12= 9.00D-15 1.00D-09 XBig12= 3.53D-11 4.01D-07. 3 vectors produced by pass 5 Test12= 9.00D-15 1.00D-09 XBig12= 1.58D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.277 -2.626 139.095 1.137 0.570 131.992 240.925 -0.647 231.453 0.462 -1.561 226.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2748.100S 2017-11-19T11:12:46.000+01:00 -14.26174 -10.09501 -10.09368 -10.09363 -10.09050 -10.04214 -10.04195 -10.03572 -10.03453 -10.03034 -10.00823 -9.98519 -9.96846 -9.95950 -9.94198 -1.06281 -0.88478 -0.86001 -0.85020 -0.84042 -0.80329 -0.76701 -0.75298 -0.73493 -0.71878 -0.69244 -0.66124 -0.64823 -0.63084 -0.61517 -0.59777 -0.58966 -0.58049 -0.57514 -0.55379 -0.53523 -0.53439 -0.52114 -0.50793 -0.50704 -0.50076 -0.49053 -0.48366 -0.47539 -0.47236 -0.46529 -0.46205 -0.45866 -0.44152 -0.43713 -0.42946 -0.42537 -0.42478 -0.42294 -0.40727 -0.39281 -0.37535 -0.36084 -0.35201 -0.34880 -0.11120 -0.08222 -0.07456 -0.06673 -0.06353 -0.06261 -0.04916 -0.04701 -0.02886 -0.02799 -0.02142 -0.01441 -0.00603 -0.00299 0.00533 0.01012 0.01347 0.02306 0.02853 0.03055 0.03691 0.03924 0.04076 0.05207 0.05456 0.05918 0.06057 0.06175 0.07313 0.07589 0.07935 0.08661 0.09216 0.09385 0.09689 0.09880 0.10252 0.10789 0.11201 0.11825 0.11929 0.12456 0.13504 0.14023 0.15502 0.15722 0.16021 0.16310 0.16777 0.17082 0.17916 0.18747 0.19634 0.20435 0.20753 0.21043 0.21599 0.21978 0.22596 0.23496 0.24068 0.25420 0.25975 0.26579 0.27822 0.28550 0.28771 0.29974 0.31023 0.32009 0.32321 0.34182 0.35170 0.36553 0.36756 0.37065 0.39013 0.39887 0.41121 0.41877 0.43701 0.44896 0.46037 0.48500 0.49029 0.51712 0.60229 0.61095 0.68048 0.71754 0.72910 0.74713 0.75623 0.78374 0.79331 0.81249 0.82345 0.84678 0.85239 0.86500 0.86607 0.86819 0.88928 0.89259 0.91374 0.91949 0.92819 0.94633 0.96860 0.97367 0.97745 0.98774 1.00007 1.00542 1.02318 1.02433 1.03241 1.04846 1.05577 1.05937 1.07041 1.08515 1.09814 1.11188 1.12014 1.12865 1.15363 1.19668 1.22121 1.24170 1.27335 1.29843 1.30668 1.39831 1.49065 22.30805 22.39686 22.39851 22.42627 22.45111 22.47027 22.49298 22.49644 22.51826 22.53288 22.53515 22.56195 22.58554 22.59875 31.33455 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.092781 -0.339241 -0.345230 -0.347518 -0.303859 -0.444140 -0.448729 -0.399740 -0.418014 -0.698720 -0.374235 -0.376700 -0.354928 -0.356502 -0.687408 0.253512 0.261415 0.262389 0.258307 0.258368 0.263079 0.257048 0.262210 0.257579 0.233301 0.237506 0.256900 0.260195 0.213745 0.224455 0.232349 0.266953 0.244168 0.238459 0.204907 0.205364 0.197766 0.198964 0.194596 0.194899 0.198053 0.198708 0.228081 0.212057 0.212414 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.092781 0.175686 0.175465 0.173929 0.215399 0.046740 0.045677 0.074199 0.038790 0.050860 0.036036 0.020031 0.034566 0.040259 -0.034855 1.00000 3.35459797e+00 1.82598450e-01 2.83003167e-02 1.91277009e+02 -2.62636302e+00 1.39095202e+02 1.13676640e+00 5.70058721e-01 1.31992287e+02 -29.7511 -10.6098 -8.2342 -0.0008 0.0006 0.0010 14.3164 20.2846 44.3636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.5904 19.7602 44.2421 64.9076 81.0594 91.2541 120.8642 128.2486 135.3243 157.4644 189.9705 202.5734 231.8738 235.6396 280.6668 303.1921 316.8852 329.8388 361.0673 399.1274 406.5190 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