Gaussian 09 GINC-KIMIK2105 CBGUSER 000030053 EM64L-G09RevD.01 1-May-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 387.9699999999998 0 1 AuxInfo=1/0/N:11,9,10,20,18,19,7,8,12,13,16,17,15,14,1,2,6,5,4,3/E:(2,3)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1/rA:38BrBrOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s12;s3s4s6;s6;s1s15;s2s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16148.inp" -scrdir="/scratch/" chk=000030053.chk nprocshared=8 mem=21GB #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 000030053 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 79 79 16 16 14 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 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 17 18 18 19 19 20 16 17 13 14 14 7 8 12 14 15 35 9 21 22 10 23 24 11 25 26 11 27 28 29 30 13 31 32 33 34 16 17 18 19 20 36 20 37 38 1.8996 1.8996 1.4216 1.3743 1.2249 1.4697 1.4697 1.4627 1.3815 1.4134 1.0177 1.5296 1.0969 1.098 1.5293 1.0982 1.0948 1.5243 1.0974 1.0959 1.5245 1.096 1.0975 1.0969 1.0955 1.5204 1.098 1.0987 1.0971 1.0947 1.3947 1.3949 1.3949 1.3948 1.3948 1.0871 1.3949 1.0871 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 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 13 7 7 8 14 14 15 5 5 5 9 9 21 5 5 5 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 5 5 5 13 13 31 3 3 3 12 12 33 3 3 4 6 6 16 1 1 15 2 2 15 16 16 20 17 17 20 18 18 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 8 12 12 15 35 35 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 4 6 6 16 17 17 15 18 18 15 19 19 20 36 36 20 37 37 19 38 38 116.441 111.1874 110.4706 110.4697 128.0068 113.8859 114.8109 111.1466 109.9258 110.8004 107.8481 109.6801 107.3195 111.1411 110.8365 111.1067 109.3429 107.1082 107.1508 111.3197 109.5665 109.7428 109.4567 109.7015 106.9523 111.3441 109.757 109.5736 109.6562 109.4603 106.947 110.4548 109.5053 110.1021 109.4974 110.0988 107.1181 110.6708 112.347 110.4876 110.9708 106.8113 105.2815 108.7436 109.245 108.2542 110.1305 111.4924 108.9296 123.1504 109.1074 127.7422 119.9995 119.9981 120.0024 122.0435 117.9549 120.0015 122.0316 117.9716 119.9968 120.0013 121.1052 118.8935 120.0044 121.1053 118.8903 119.9937 120.0082 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 35 35 14 14 35 35 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 17 17 6 6 16 16 1 1 15 15 2 2 15 15 16 16 36 36 17 17 37 37 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 33 34 4 6 9 21 22 9 21 22 10 23 24 10 23 24 13 31 32 13 31 32 3 4 3 4 16 17 16 17 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 3 33 34 3 33 34 3 33 34 1 18 1 18 2 19 2 19 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 179.9978 -59.7762 58.7111 0.0103 179.9812 -58.9748 -178.3001 63.2467 177.9974 58.6722 -59.781 58.9554 -62.8574 178.122 -178.0164 60.1708 -58.8497 -158.2359 77.1061 -40.1392 78.3197 -46.3383 -163.5836 -179.9894 -0.0203 -21.7844 158.1847 119.9977 -60.0072 -38.0392 141.9559 55.825 -65.3861 177.4633 176.3845 55.1734 -61.9772 -67.0438 171.7451 54.5945 -55.798 -177.405 65.4384 66.8808 -54.7262 -171.8828 -177.331 61.062 -56.0946 -52.3239 68.3421 -174.1312 68.9513 -170.3827 -52.856 -173.9862 -53.3202 64.2064 52.3218 -68.3489 174.1311 173.9874 53.3167 -64.2033 -68.9807 170.3486 52.8286 179.26 59.5839 -61.458 -55.303 -174.979 63.979 58.9433 -60.7328 178.2253 -0.0807 179.988 179.9242 -0.0072 0.0048 -179.9889 179.9999 0.0062 -179.9282 0.0517 0.0059 179.9859 -179.998 0.0078 -0.004 -179.9983 -0.0037 -179.9983 -179.9841 0.0213 0.0028 179.9974 179.9972 -0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 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= 11935 NPrTT= 59097 LenC2= 9749 LenP2D= 30639. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 6.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00189 0.00500 0.00635 0.00662 0.00753 0.01109 0.01729 0.01892 0.01929 0.01992 0.02036 0.02149 0.02157 0.02158 0.02158 0.02161 0.02184 0.02239 0.02324 0.03098 0.03621 0.04088 0.04391 0.04540 0.04630 0.04982 0.05092 0.05497 0.05582 0.05654 0.05714 0.05949 0.06145 0.06731 0.07033 0.07964 0.08003 0.08046 0.08528 0.08893 0.09111 0.09171 0.09297 0.11152 0.11998 0.12338 0.12586 0.13377 0.14887 0.15457 0.15884 0.15997 0.16010 0.16110 0.17435 0.18119 0.18291 0.20771 0.21145 0.21673 0.22082 0.22646 0.22922 0.23553 0.24686 0.24981 0.25033 0.25457 0.27774 0.28143 0.29099 0.29377 0.29812 0.30384 0.33524 0.33823 0.33894 0.33910 0.33926 0.33964 0.33992 0.34023 0.34103 0.34134 0.34158 0.34188 0.34244 0.34280 0.34668 0.35024 0.35149 0.35155 0.35255 0.35679 0.37916 0.39996 0.42478 0.42771 0.44433 0.44864 0.46159 0.46527 0.48442 0.48840 0.50652 0.52952 0.92042 RFO step: Lambda=-4.64523621D-08. 1 2 3 0.00159273 0.00000210 0.00000000 0.00000106 0.00000017 0.00000017 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 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 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 3.71017 3.68663 2.81517 2.65111 2.36244 2.80666 2.80798 2.79898 2.63861 2.67876 1.93266 2.91467 2.08989 2.12184 2.91421 2.12241 2.08870 2.92221 2.09226 2.09221 2.92161 2.09209 2.09171 2.09786 2.09079 2.89893 2.11032 2.08864 2.08510 2.08679 2.69287 2.69246 2.65834 2.66437 2.66872 2.06559 2.66649 2.06597 2.06783 2.01044 1.94533 1.98051 1.97024 2.16113 2.02302 2.07537 1.93354 1.89105 1.94288 1.91964 1.90136 1.87447 1.93829 1.93125 1.90140 1.90450 1.91793 1.86923 1.93394 1.89561 1.90935 1.91117 1.93219 1.88044 1.93100 1.90940 1.89777 1.93142 1.91323 1.88001 1.92222 1.90832 1.92875 1.90796 1.92925 1.86636 1.91951 1.96868 1.90300 1.90894 1.89439 1.86733 1.85250 1.91084 1.89701 1.94141 1.96632 1.89459 2.18788 1.87947 2.21581 2.10614 2.14125 2.03530 2.07725 2.06574 2.14018 2.10220 2.05617 2.12369 2.07588 2.09768 2.10949 2.08979 2.08923 2.10386 2.09996 2.09141 2.09175 3.09794 -1.08814 0.97872 -0.02389 3.11076 -1.03328 -3.14050 1.08529 3.00232 0.89510 -1.16230 1.03392 -1.08394 -3.13449 -2.99623 1.16909 -0.88146 -2.58782 1.55923 -0.51256 1.46058 -0.67556 -2.74735 -3.10532 0.02918 -0.19894 2.93556 2.08097 -1.09550 -0.81880 2.28791 0.98762 -1.11231 3.12271 3.07780 0.97787 -1.07030 -1.15523 3.02803 0.97986 -0.98425 -3.11647 1.11780 1.14923 -0.98299 -3.03191 -3.08928 1.06168 -0.98723 -0.94155 1.15526 -3.07816 1.14909 -3.03728 -0.98751 -3.06326 -0.96645 1.08332 0.93784 -1.15919 3.07416 3.05711 0.96008 -1.08976 -1.15496 3.03120 0.98136 -3.08879 1.11728 -1.01464 -0.91770 -2.99482 1.15644 1.11387 -0.96325 -3.09518 -0.00952 3.13737 -3.11828 0.02861 -0.07785 3.11596 3.03019 -0.05919 -3.12082 0.00303 0.01551 3.13936 -3.04519 0.06979 0.04551 -3.12270 -0.03102 3.12205 3.12845 -0.00168 0.00132 3.13144 -3.11343 0.01669 0.00000 0.00000 -0.00008 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00003 -0.00010 0.00002 0.00016 -0.00005 -0.00001 -0.00003 -0.00020 0.00025 -0.00004 0.00000 0.00001 0.00005 0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00011 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00008 0.00014 -0.00038 0.00052 0.00025 0.00007 -0.00003 0.00003 -0.00004 -0.00001 -0.00003 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00006 0.00005 -0.00005 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0.00006 -0.00004 -0.00001 0.00001 -0.00005 0.00004 0.00007 -0.00001 -0.00006 -0.00006 -0.00001 0.00007 -0.00005 -0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00158 0.00166 0.00168 0.00004 0.00015 -0.00001 -0.00007 -0.00007 0.00030 0.00024 0.00025 0.00009 0.00009 0.00002 -0.00026 -0.00026 -0.00033 -0.00081 -0.00089 -0.00086 -0.00051 -0.00060 -0.00056 0.00006 0.00017 0.00007 0.00018 -0.00032 -0.00015 -0.00032 -0.00015 0.00000 0.00004 0.00004 0.00007 0.00012 0.00012 0.00007 0.00011 0.00011 -0.00017 -0.00018 -0.00018 -0.00013 -0.00014 -0.00013 -0.00019 -0.00019 -0.00019 -0.00005 -0.00008 -0.00006 -0.00011 -0.00013 -0.00012 -0.00009 -0.00012 -0.00010 0.00014 0.00018 0.00017 0.00012 0.00016 0.00015 0.00015 0.00019 0.00017 0.00025 0.00014 0.00014 0.00029 0.00018 0.00018 0.00027 0.00016 0.00016 0.00014 0.00019 -0.00002 0.00003 -0.00022 -0.00011 -0.00005 0.00005 -0.00009 0.00003 -0.00014 -0.00001 0.00008 0.00009 -0.00002 -0.00001 0.00017 0.00000 0.00004 -0.00012 -0.00009 0.00008 -0.00010 0.00006 -0.00016 -0.00001 -0.00019 0.00000 0.00011 -0.00002 -0.00001 -0.00002 -0.00021 0.00021 -0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00007 -0.00006 0.00007 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00009 0.00005 -0.00044 0.00053 0.00029 0.00008 0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00002 -0.00008 0.00000 0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00007 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00006 0.00002 0.00015 -0.00006 -0.00005 -0.00002 -0.00005 0.00003 0.00003 0.00020 -0.00006 0.00009 -0.00014 -0.00010 -0.00006 0.00020 -0.00015 0.00009 -0.00017 0.00009 -0.00001 0.00010 -0.00009 -0.00017 0.00015 0.00004 0.00000 -0.00003 0.00004 -0.00010 0.00006 0.00004 0.00008 -0.00002 -0.00006 0.00362 0.00385 0.00380 -0.00009 0.00003 0.00004 0.00000 0.00005 0.00007 0.00003 0.00008 -0.00002 -0.00006 -0.00010 -0.00013 -0.00017 -0.00020 -0.00124 -0.00128 -0.00125 -0.00117 -0.00121 -0.00117 -0.00072 -0.00059 0.00123 0.00136 -0.00222 -0.00199 -0.00425 -0.00402 -0.00011 -0.00014 -0.00012 -0.00004 -0.00007 -0.00005 -0.00011 -0.00014 -0.00012 0.00001 0.00005 0.00008 0.00005 0.00009 0.00012 0.00001 0.00005 0.00008 0.00018 0.00024 0.00026 0.00022 0.00028 0.00031 0.00020 0.00026 0.00029 -0.00011 -0.00016 -0.00017 -0.00017 -0.00023 -0.00024 -0.00019 -0.00025 -0.00025 -0.00001 -0.00032 -0.00015 0.00000 -0.00032 -0.00014 -0.00001 -0.00032 -0.00015 -0.00016 -0.00014 -0.00037 -0.00035 0.00085 0.00030 0.00107 0.00052 -0.00004 0.00001 -0.00006 -0.00001 -0.00081 -0.00065 -0.00028 -0.00013 0.00032 0.00015 0.00027 0.00010 -0.00016 0.00002 -0.00032 -0.00014 3.71002 3.68663 2.81498 2.65111 2.36255 2.80664 2.80797 2.79896 2.63840 2.67896 1.93261 2.91464 2.08990 2.12187 2.91417 2.12244 2.08869 2.92222 2.09225 2.09222 2.92161 2.09211 2.09172 2.09784 2.09079 2.89895 2.11037 2.08863 2.08510 2.08682 2.69280 2.69240 2.65841 2.66436 2.66870 2.06560 2.66651 2.06597 2.06784 2.01041 1.94531 1.98042 1.97029 2.16069 2.02355 2.07567 1.93362 1.89107 1.94285 1.91962 1.90134 1.87443 1.93830 1.93127 1.90144 1.90451 1.91784 1.86923 1.93398 1.89562 1.90932 1.91116 1.93218 1.88043 1.93106 1.90933 1.89780 1.93140 1.91324 1.88000 1.92223 1.90835 1.92873 1.90799 1.92919 1.86638 1.91966 1.96862 1.90296 1.90892 1.89434 1.86736 1.85253 1.91105 1.89695 1.94150 1.96618 1.89449 2.18782 1.87967 2.21566 2.10622 2.14108 2.03540 2.07724 2.06584 2.14009 2.10203 2.05632 2.12373 2.07587 2.09765 2.10953 2.08969 2.08929 2.10390 2.10004 2.09140 2.09169 3.10156 -1.08429 0.98253 -0.02398 3.11079 -1.03323 -3.14050 1.08534 3.00239 0.89513 -1.16222 1.03390 -1.08401 -3.13459 -2.99635 1.16893 -0.88166 -2.58906 1.55795 -0.51381 1.45941 -0.67676 -2.74852 -3.10604 0.02859 -0.19771 2.93692 2.07876 -1.09749 -0.82305 2.28389 0.98752 -1.11244 3.12259 3.07776 0.97780 -1.07035 -1.15533 3.02789 0.97974 -0.98424 -3.11642 1.11788 1.14928 -0.98290 -3.03179 -3.08927 1.06173 -0.98715 -0.94137 1.15550 -3.07789 1.14932 -3.03700 -0.98721 -3.06306 -0.96619 1.08360 0.93774 -1.15935 3.07399 3.05694 0.95985 -1.09000 -1.15515 3.03095 0.98110 -3.08880 1.11696 -1.01479 -0.91770 -2.99513 1.15630 1.11386 -0.96357 -3.09532 -0.00968 3.13723 -3.11865 0.02826 -0.07701 3.11626 3.03125 -0.05867 -3.12086 0.00304 0.01545 3.13935 -3.04600 0.06914 0.04523 -3.12283 -0.03069 3.12220 3.12872 -0.00158 0.00116 3.13146 -3.11375 0.01655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000010 0.007529 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.467705e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 17 18 18 19 19 20 16 17 13 14 14 7 8 12 14 15 35 9 21 22 10 23 24 11 25 26 11 27 28 29 30 13 31 32 33 34 16 17 18 19 20 36 20 37 38 1.9633 1.9509 1.4897 1.4029 1.2501 1.4852 1.4859 1.4812 1.3963 1.4175 1.0227 1.5424 1.1059 1.1228 1.5421 1.1231 1.1053 1.5464 1.1072 1.1071 1.5461 1.1071 1.1069 1.1101 1.1064 1.534 1.1167 1.1053 1.1034 1.1043 1.425 1.4248 1.4067 1.4099 1.4122 1.0931 1.411 1.0933 1.0942 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 8 14 14 15 5 5 5 9 9 21 5 5 5 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 5 5 5 13 13 31 3 3 3 12 12 33 3 3 4 6 6 16 1 1 15 2 2 15 16 16 20 17 17 20 18 18 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 8 12 12 15 35 35 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 4 6 6 16 17 17 15 18 18 15 19 19 20 36 36 20 37 37 19 38 38 115.1897 111.4594 113.4749 112.8864 123.8235 115.9106 118.9102 110.7836 108.349 111.3189 109.9873 108.9399 107.399 111.056 110.6523 108.9422 109.1196 109.8891 107.0989 110.8065 108.6102 109.3978 109.5017 110.7066 107.7412 110.6381 109.4005 108.7343 110.6622 109.6198 107.7165 110.1352 109.3388 110.5092 109.3179 110.5379 106.9345 109.9798 112.7972 109.0341 109.3742 108.5404 106.99 106.1406 109.4833 108.6909 111.2347 112.662 108.5521 125.3563 107.6858 126.9566 120.6728 122.6846 116.6144 119.0179 118.3582 122.6232 120.447 117.81 121.6782 118.9391 120.188 120.8649 119.7363 119.7039 120.542 120.3189 119.8292 119.8486 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 35 35 14 14 35 35 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 17 17 6 6 16 16 1 1 15 15 2 2 15 15 16 16 36 36 17 17 37 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 33 34 4 6 9 21 22 9 21 22 10 23 24 10 23 24 13 31 32 13 31 32 3 4 3 4 16 17 16 17 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 3 33 34 3 33 34 3 33 34 1 18 1 18 2 19 2 19 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 177.4991 -62.3458 56.0768 -1.3685 178.2334 -59.2024 -179.9374 62.1827 172.0202 51.2853 -66.5947 59.2395 -62.1053 -179.5932 -171.6712 66.984 -50.5039 -148.2712 89.3372 -29.3677 83.6849 -38.7067 -157.4116 -177.9217 1.672 -11.3984 168.1953 119.2311 -62.7675 -46.9139 131.0875 56.5867 -63.7305 178.918 176.345 56.0278 -61.3237 -66.1896 173.4932 56.1417 -56.3933 -178.5605 64.0451 65.8459 -56.3213 -173.7157 -177.0027 60.83 -56.5643 -53.9467 66.1916 -176.3653 65.8382 -174.0235 -56.5804 -175.5119 -55.3736 62.0695 53.7345 -66.4164 176.1362 175.1597 55.0087 -62.4386 -66.1742 173.6749 56.2275 -176.9745 64.0154 -58.1349 -52.5803 -171.5904 66.2593 63.8198 -55.1903 -177.3406 -0.5454 179.7581 -178.664 1.6395 -4.4605 178.5315 173.6168 -3.3911 -178.8096 0.1736 0.8887 179.872 -174.4765 3.9986 2.6073 -178.9176 -1.777 178.8801 179.2468 -0.096 0.0756 179.4184 -178.3864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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6.671906 7.079729 6.812952 6.216746 8.380411 9.037654 8.691760 8.160960 9.085161 9.877573 4.419103 4.453466 4.227412 4.314203 0.000000 2.993130 5.861415 6.740368 5.947486 10.363340 4.641871 11.326076 11.116872 12.593053 12.400864 13.278081 9.070025 7.987748 5.688465 3.467643 2.172574 3.916265 1.093066 3.443888 2.184724 10.914405 11.705927 11.488350 10.545532 12.403002 13.340725 13.025747 12.202948 13.680020 14.186009 9.199651 8.901172 7.929311 8.349869 4.886316 0.000000 5.861943 2.966494 6.565953 5.054556 9.966594 4.661749 11.288371 10.149763 12.397225 11.337000 12.584617 8.867233 7.570581 5.272169 3.458855 3.898710 2.170416 3.442000 1.093265 2.180398 11.289204 11.651147 10.492746 9.253816 12.261568 13.359293 11.626167 11.138702 12.960296 13.428150 8.797285 9.227752 7.804408 7.335153 5.425734 4.352451 0.000000 5.082222 5.061984 7.535131 6.202860 11.153927 5.370096 12.329113 11.624556 13.515495 12.856484 13.954903 9.944716 8.688060 6.259305 3.952803 3.421751 3.431083 2.174650 2.173796 1.094247 12.112309 12.724880 12.005524 10.856770 13.317397 14.389896 13.309641 12.619499 14.368853 14.823955 9.986661 10.044611 8.736579 8.734362 5.926556 2.517308 2.511289 0.000000 0.3126958 0.0858480 0.0690516 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11935 NPrTT= 59097 LenC2= 9689 LenP2D= 30381. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 6.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -829.519439349687 -829.473946175107 0.045493174580 -829.791468261346 -0.317522086239 -829.812684514399 -0.021216253052 -829.919593316212 -0.106908801813 -829.922335961082 -0.002742644870 -829.922768655722 -0.000432694640 -829.922873874698 -0.000105218976 -829.922877616443 -0.000003741746 -829.922878117123 -0.000000500680 -829.922878145350 -0.000000028227 -829.922878148769 -0.000000003419 -829.922878149472 -0.000000000703 -829.922878149542 -0.000000000070 -829.922878149527 0.000000000015 -829.922878150 15 8.093537000186e+02 -4.757768702286e+03 1.701620919199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477191. IVT= 191890 IEndB= 191890 NGot= 2818572288 MDV= 2413920938 LenX= 2413920938 LenY= 2413863853 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.26484484e-01 -4.65672264e-01 -7.68934048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 8 8 7 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 -0.009379284 -0.019446310 -0.000254238 -0.009268023 0.014335905 -0.006422709 0.014006907 -0.021540586 -0.030961685 0.004822349 0.024613759 0.034070853 0.005067583 -0.002122232 0.003643789 0.003592730 -0.016423282 -0.010663522 -0.007314884 -0.003658651 0.011235062 -0.006798350 0.007456599 0.011660425 -0.002670200 -0.002445135 -0.000151994 -0.001689177 0.003143377 0.000917716 -0.003152818 0.000989145 0.000486965 0.010396543 -0.009889367 0.004693059 -0.019460575 0.009137898 0.013072356 0.004368170 -0.005857396 -0.010259629 -0.036388930 0.001260480 0.002398383 0.018997385 0.002837268 0.001684110 0.013626998 0.008302707 0.003479773 0.010850143 -0.009336877 0.000899822 0.007764930 0.011142279 0.002001937 0.006235617 0.001704245 0.001163032 0.005772842 -0.004450465 0.000984483 -0.002940908 -0.000116230 -0.015026113 -0.001617579 0.001117820 -0.015184367 0.007834243 0.000894601 0.001168744 0.002588639 -0.000859348 0.005971313 -0.004012874 -0.006162882 -0.002508181 -0.000248864 0.007350650 -0.002275835 0.002415681 -0.000585513 0.005882472 -0.002066037 0.000746391 -0.007972137 -0.006647863 0.001756237 0.002619868 0.001851997 0.006131318 -0.011990807 -0.002743427 -0.005842125 0.001825837 -0.003160927 0.000709555 0.005717059 -0.001691887 0.007011422 0.003553008 -0.003975144 -0.002710083 -0.006529699 0.000915727 -0.005282803 0.000696161 -0.000996312 0.005255080 -0.000654662 0.005115577 0.000832551 0.001029352 0.036388930 0.009340215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.939256949363 -829.939538651906 -0.000281702543 -829.939537963155 0.000000688752 -829.939539882994 -0.000001919840 -829.939539925781 -0.000000042786 -829.939540001147 -0.000000075366 -829.939540003248 -0.000000002101 -829.939540003444 -0.000000000196 -829.939540003428 0.000000000016 -829.939540003 9 8.081565139753e+02 -4.718227966500e+03 1.682685899672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477191. IVT= 191890 IEndB= 191890 NGot= 2818572288 MDV= 2413920938 LenX= 2413920938 LenY= 2413863853 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.801501 -18.750296 -14.047388 -13.988598 -10.050909 -9.986831 -9.983039 -9.980156 -9.948821 -9.936769 -9.935385 -9.934694 -9.922848 -9.916472 -9.915802 -9.889834 -9.888900 -9.888777 -1.010864 -0.930704 -0.882366 -0.841203 -0.813023 -0.779700 -0.749616 -0.724597 -0.703361 -0.681305 -0.677923 -0.671655 -0.606905 -0.575026 -0.569766 -0.559150 -0.542806 -0.529438 -0.512024 -0.491385 -0.480714 -0.452728 -0.448548 -0.436517 -0.430737 -0.409266 -0.405679 -0.397947 -0.396780 -0.394973 -0.385956 -0.376340 -0.370251 -0.360225 -0.354868 -0.352394 -0.345366 -0.338587 -0.334044 -0.312536 -0.306790 -0.305652 -0.300119 -0.282309 -0.279804 -0.273158 -0.271420 -0.269916 -0.261189 -0.256735 -0.248458 -0.232215 -0.227867 -0.220501 -0.164512 -0.076280 -0.068196 -0.063960 -0.038057 -0.010076 0.020521 0.037515 0.045185 0.048173 0.052620 0.055753 0.061481 0.068822 0.093581 0.095576 0.099467 0.102108 0.104399 0.109196 0.117743 0.125911 0.129995 0.136143 0.138157 0.141475 0.145369 0.148131 0.158392 0.170831 0.171611 0.183734 0.188724 0.191674 0.194773 0.199637 0.203135 0.204154 0.208601 0.218176 0.222334 0.228483 0.234031 0.237800 0.242839 0.248292 0.261280 0.264406 0.276958 0.280851 0.293327 0.301019 0.308380 0.310963 0.317624 0.325896 0.332379 0.336234 0.340267 0.344978 0.347609 0.349682 0.354589 0.360971 0.363644 0.369592 0.372046 0.378578 0.381752 0.387900 0.398087 0.402644 0.413858 0.416567 0.425624 0.428009 0.431174 0.437163 0.446893 0.456254 0.459138 0.469679 0.474017 0.483116 0.487254 0.492513 0.499690 0.507962 0.526224 0.534200 0.544884 0.562432 0.571144 0.586573 0.602976 0.625879 0.651612 0.667231 0.680455 0.694680 0.729182 0.751479 0.762903 0.780238 0.814565 0.825762 0.830220 0.842266 0.853671 0.863701 0.879149 0.894283 0.901529 0.921495 0.923293 0.940583 0.951525 0.973318 0.983665 1.001873 1.004288 1.028837 1.041851 1.062977 1.071624 1.082756 1.103271 1.108505 1.113047 1.122188 1.136023 1.138816 1.167784 1.190093 1.210377 1.218443 1.232109 1.286553 1.358966 1.394800 1.398307 1.455304 1.471448 1.562852 1.675699 1.722775 7.430365 8.241990 22.260162 22.388568 22.476698 22.516558 22.528897 22.543154 22.583321 22.598001 22.628619 22.631298 22.640389 22.671302 22.674255 22.751529 31.503331 31.544491 41.514517 41.542494 29.116154 29.117157 22.044746 22.049370 15.959007 15.956373 15.956348 15.956502 15.958467 15.954857 15.955716 15.954949 15.957391 15.958631 15.958384 15.958665 15.957678 15.957736 2.414156 2.761952 1.952272 1.703391 1.487810 0.818040 0.865398 1.409674 1.580578 1.434413 1.448002 1.637588 1.662159 1.587301 1.440840 1.408044 1.589241 1.532878 1.406424 1.271381 1.451958 1.312489 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2.108282 1.662108 1.398793 2.462009 2.253711 1.778975 2.254353 2.018470 2.463230 2.226375 2.003737 2.188611 2.327976 1.979378 3.264151 1.780642 2.423794 2.003866 2.049728 2.230025 1.830873 2.428454 2.250486 1.959763 2.481557 2.525600 2.664740 2.710834 2.896471 2.674426 2.816102 2.886704 2.628370 2.903967 2.899274 2.911332 2.973288 2.910351 2.869422 2.949749 2.997428 3.114663 2.885924 2.717264 2.900883 2.660927 2.883375 2.609734 2.659504 2.632901 2.616574 2.674372 2.654583 2.729237 2.761229 2.600376 2.720504 2.748979 3.148092 2.904229 2.848376 2.869712 3.001428 3.810007 3.993338 5.118315 5.202700 3.357095 3.590567 57.400581 57.393170 57.408465 57.405255 57.409779 57.397551 57.411980 57.392017 57.385821 57.390425 57.391572 57.386791 57.370712 57.380191 80.072418 80.072872 105.847611 105.843677 8.081565139753D+02 PT4535.500S Mon May 1 22:40:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O N N C C 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-0.25528 -0.10633 -0.05101 0.02031 0.70629 0.55895 0.14177 0.21879 0.52729 1.52181 2.24924 2.18256 -0.55389 0.45556 0.16061 -0.16532 -0.05046 -0.00497 -0.31682 0.76748 0.19661 0.32727 3.12971 -0.26765 -1.10071 0.08499 -0.14794 0.20760 0.50920 -0.12187 -0.06647 0.01830 0.01690 -0.13471 -0.00284 -0.02481 -0.00245 0.00660 -0.02349 0.06414 -0.00232 0.00032 -0.00094 -0.04291 -0.03472 0.00206 0.00932 -0.01276 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.21491 0.78793 1.33275 0.96844 1.35510 0.49957 0.20709 0.55270 0.02337 0.01318 0.01951 1.21505 0.79108 1.25211 1.07516 1.32779 0.42386 0.29619 0.51428 0.02114 0.01985 0.02241 1.13236 0.85935 0.94661 0.89610 0.96816 1.25351 1.20290 0.17841 0.44973 0.41772 1.13253 0.85916 0.97613 0.85392 1.29040 1.05539 1.03613 0.42678 0.33811 0.26434 1.15938 0.83092 0.82757 0.75650 0.89523 0.90198 1.21682 0.06210 0.02961 0.40168 1.15905 0.83121 0.81489 0.74243 0.94071 1.13062 1.07093 0.10038 0.38593 0.30662 1.17436 0.81422 0.73285 0.62535 0.84686 0.86258 0.91201 0.08107 0.13635 0.18556 1.17435 0.81421 0.73201 0.62882 0.90780 0.81337 0.90371 0.11786 0.08432 0.18775 1.17429 0.81423 0.72430 0.62131 0.87727 0.87767 0.90375 0.09623 0.11958 0.17677 1.17429 0.81424 0.72413 0.62322 0.85873 0.89405 0.90694 0.05805 0.15490 0.18273 1.17431 0.81429 0.72416 0.61371 0.88569 0.85561 0.91170 0.16093 0.06313 0.19580 1.17432 0.81417 0.73305 0.63192 0.80587 0.93602 0.89755 0.02706 0.17046 0.16734 1.17446 0.81409 0.75242 0.61300 0.70654 0.96309 0.90118 0.01293 0.19139 0.13039 1.17452 0.81430 0.79981 0.13789 0.82288 0.80740 0.83496 0.09599 0.12455 0.10511 1.17432 0.81405 0.75744 0.30157 0.83051 0.90990 0.84237 -0.01715 -0.40102 0.14565 1.17453 0.81388 0.74389 0.73072 0.92536 0.76301 0.83508 0.13044 -0.02588 0.27881 1.17452 0.81387 0.74366 0.72929 0.87981 0.81874 0.82597 0.11711 -0.02128 0.24791 1.17438 0.81411 0.75637 0.51656 0.89758 0.93999 0.78054 0.03747 0.06834 0.21010 1.17439 0.81409 0.75713 0.51519 0.88571 0.95252 0.77719 -0.00925 0.12822 0.20092 1.17441 0.81416 0.75764 0.52462 0.93115 0.90323 0.77129 0.16301 -0.04076 0.23252 0.51763 0.26969 0.51076 0.32067 0.51022 0.31420 0.51878 0.27224 0.51193 0.28249 0.51375 0.29376 0.51372 0.29351 0.51198 0.28015 0.51297 0.29799 0.51549 0.26907 0.51104 0.28733 0.51489 0.26726 0.51223 0.24611 0.51429 0.25251 0.48354 0.17381 0.51124 0.23236 0.51126 0.23386 0.51328 0.24221 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 Br Br O O N 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 0.025446 0.041079 -0.304868 -0.232884 -0.081793 -0.482773 -0.371206 -0.364210 -0.385391 -0.391274 -0.399324 -0.357762 -0.259490 0.282592 0.642377 -0.369843 -0.329595 -0.195444 -0.196117 -0.231272 0.212680 0.168563 0.175575 0.208976 0.205582 0.192486 0.192772 0.207865 0.189041 0.215438 0.201622 0.217854 0.241660 0.233199 0.342654 0.256397 0.254877 0.244512 0.00000 6.68520681e-02 -4.09655771e-01 -7.26219842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1699 -1.0412 -1.8459 2.1261 -103.8794 -135.1693 -142.5811 0.5230 3.5332 -0.5889 23.3306 -7.9594 -15.3712 0.5230 3.5332 -0.5889 18.6948 7.5098 25.2655 -42.8281 15.9855 32.3577 -50.1590 -2.9839 7.8435 2.0540 -12760.3333 -2159.9843 -397.8028 183.9614 277.6353 107.6429 29.2093 22.2381 37.3612 -2691.9531 -2534.1768 -451.6829 27.0194 23.8770 16.2433 0 -829.93954 9.688E-9 1.965E-5 17.3456993,-5.9175851,-11.4281142,0.3888466,2.6268386,-0.4378248 C01[X(C14H18Br2N2O2)] 0.0668521 -0.4096558 -0.7262198 @ -0.000006913 -0.000003556 -0.000001586 -0.000009672 -0.000000864 0.000004042 -0.000082252 0.000043073 0.000044712 0.000002409 0.000015876 0.000021528 -0.000006546 0.000008441 0.000004353 -0.000063006 -0.000032738 -0.000005876 -0.000012140 0.000002654 0.000007941 -0.000003091 -0.000000150 0.000009361 0.000009005 0.000000302 -0.000005003 0.000006539 -0.000009997 -0.000000714 0.000000790 0.000003346 -0.000006185 -0.000001961 -0.000005315 0.000000352 0.000097250 -0.000047654 -0.000060604 0.000051362 -0.000043851 -0.000029197 0.000010338 0.000003872 0.000015347 0.000002130 0.000027816 0.000018373 0.000025227 -0.000023814 -0.000012124 0.000012093 -0.000005972 0.000006945 0.000008725 0.000006528 0.000000462 -0.000016421 -0.000005202 -0.000007575 -0.000000568 0.000000459 -0.000000679 -0.000000255 0.000000363 -0.000002981 0.000002431 0.000003831 -0.000003491 -0.000003228 0.000003056 0.000003625 -0.000004145 0.000001106 -0.000002114 -0.000000656 0.000001144 -0.000000225 0.000002631 0.000001516 -0.000001363 -0.000002349 0.000003361 0.000001338 -0.000000936 0.000001255 0.000005687 0.000003897 0.000002878 0.000003588 -0.000001532 0.000001579 -0.000002271 -0.000001442 0.000004903 0.000008480 -0.000003086 0.000013651 0.000009466 -0.000013133 0.000002813 0.000000808 0.000007499 0.000031767 -0.000019472 -0.000006969 -0.000002849 -0.000001748 -0.000002782 -0.000003202 -0.000001244 0.000000755 -0.000000424 -0.000001955 387.9699999999998 AuxInfo=1/0/N:11,9,10,20,18,19,7,8,12,13,16,17,15,14,1,2,6,5,4,3/E:(2,3)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1/rA:38BrBrOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s12;s3s4s6;s6;s1s15;s2s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000030053 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.9699999999998 0 1 AuxInfo=1/0/N:11,9,10,20,18,19,7,8,12,13,16,17,15,14,1,2,6,5,4,3/E:(2,3)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1/rA:38BrBrOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s12;s3s4s6;s6;s1s15;s2s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12827.inp" -scrdir="/scratch/" chk=000030053-Freq.chk nprocshared=8 mem=21GB #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 000030053 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 79 79 16 16 14 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 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000051 0.101165 0.027412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.4460443611 238 542 238 73 73 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 38 38 38 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 0 387.9699999999998 AuxInfo=1/0/N:11,9,10,20,18,19,7,8,12,13,16,17,15,14,1,2,6,5,4,3/E:(2,3)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1/rA:38BrBrOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s12;s3s4s6;s6;s1s15;s2s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858324 0.000000 4.668870 4.403943 0.000000 4.803607 3.320426 2.358127 0.000000 8.049261 7.450370 3.739965 5.178863 0.000000 3.140234 3.218115 2.260082 2.368842 5.996428 0.000000 8.791717 8.820810 4.852041 6.489847 1.485222 7.090496 0.000000 9.017935 7.426487 4.429316 5.625858 1.485920 6.589354 2.455323 0.000000 10.128089 9.910135 6.147843 7.486379 2.492094 8.396349 1.542379 2.930227 0.000000 10.333157 8.651549 5.811232 6.728565 2.496538 7.965521 2.936086 1.542132 2.535254 0.000000 10.978770 9.928695 6.644037 7.839623 2.943559 8.884782 2.542561 2.539516 1.546369 1.546051 0.000000 6.713468 6.423996 2.417272 4.275147 1.481155 4.663645 2.480384 2.472579 3.831838 3.829218 4.368734 0.000000 5.924303 5.253639 1.489724 2.779982 2.469793 3.637187 3.744279 3.192387 4.866672 4.445006 5.315262 1.534050 0.000000 4.108498 3.390232 1.402905 1.250148 4.897858 1.396292 6.106081 5.463703 7.295816 6.751732 7.735324 3.719878 2.442632 0.000000 2.932512 2.941602 3.624835 2.942543 7.326941 1.417537 8.458282 7.870271 9.721846 9.199696 10.190479 6.041837 4.903595 2.482446 0.000000 1.963339 4.245444 4.597598 4.018207 8.273884 2.470017 9.282272 8.980731 10.570792 10.300134 11.190005 6.960036 5.891290 3.573884 1.425004 0.000000 4.247036 1.950883 4.458374 3.286736 8.002018 2.494143 9.259542 8.321538 10.446090 9.598333 10.738566 6.815023 5.583000 3.208864 1.424786 2.424821 0.000000 2.908144 4.769283 5.939331 5.043168 9.607003 3.771888 10.650461 10.267165 11.907851 11.556823 12.501893 8.322916 7.187847 4.811300 2.484138 1.406733 2.823294 0.000000 4.768714 2.891426 5.824910 4.455843 9.363509 3.783408 10.623781 9.683146 11.786966 10.920125 12.087021 8.195345 6.924699 4.532513 2.475433 2.805517 1.409921 2.448945 0.000000 4.233016 4.219930 6.448521 5.208918 10.086745 4.275915 11.253433 10.572780 12.457653 11.827787 12.903862 8.861088 7.625472 5.189503 2.858604 2.428140 2.439778 1.412228 1.411046 0.000000 8.260675 9.007955 4.783915 6.466691 2.112606 6.929955 1.105920 3.401118 2.183593 3.933036 3.502517 2.652638 3.821056 6.024047 8.278592 8.953790 9.212657 10.324346 10.544457 11.044145 0.000000 9.118139 9.093160 5.196049 7.067823 2.163145 7.387815 1.122827 2.756029 2.182633 3.363894 2.830263 2.824595 4.289106 6.537458 8.792817 9.634110 9.596535 11.024402 10.988288 11.635798 1.796226 0.000000 9.340202 7.674277 4.777276 6.239398 2.155599 6.878522 2.745623 1.123132 3.353335 2.184997 2.826589 2.808421 3.786204 5.906275 8.195408 9.324124 8.645017 10.631246 10.032152 10.941843 3.743454 2.568298 0.000000 8.676013 6.503520 4.025278 4.892663 2.120355 6.026877 3.405367 1.105292 3.931012 2.181647 3.499117 2.645807 2.843093 4.858234 7.220616 8.415766 7.526032 9.641279 8.859482 9.828006 4.219300 3.754830 1.792509 0.000000 10.015365 9.910795 6.192433 7.251494 2.758443 8.385337 2.166728 3.344131 1.107175 2.819524 2.181791 4.085883 4.832140 7.208523 9.643369 10.446603 10.361274 11.741245 11.652053 12.285925 2.476335 3.090566 4.040862 4.162628 0.000000 10.757902 10.893528 6.987094 8.451916 3.443523 9.220524 2.176926 3.927811 1.107147 3.504000 2.197212 4.644538 5.793135 8.188867 10.567304 11.347822 11.364050 12.703662 12.710096 13.326070 2.522801 2.481159 4.162847 4.973738 1.788480 0.000000 11.085999 8.857935 6.470317 7.273174 3.446790 8.535565 3.931062 2.176701 3.503446 1.107088 2.196322 4.637827 5.175887 7.340842 9.728254 10.909466 9.994245 12.131655 11.298861 12.298066 4.974500 4.170282 2.485087 2.517540 3.843020 4.358687 0.000000 10.237154 8.591590 5.846874 6.431074 2.767957 7.937392 3.355576 2.167914 2.823944 1.106886 2.182820 4.088286 4.391146 6.634668 9.095375 10.163973 9.467513 11.372303 10.734890 11.619727 4.168424 4.054716 3.093352 2.479513 2.657201 3.845810 1.787919 0.000000 11.326816 10.213247 6.963834 8.370832 3.377095 9.191996 2.831517 2.829583 2.181888 2.181338 1.110138 4.634897 5.763877 8.139058 10.536139 11.557291 11.086953 12.893975 12.464667 13.302517 3.843412 2.661668 2.658486 3.837714 3.094499 2.500421 2.496813 3.094661 0.000000 11.924069 10.798849 7.622683 8.653550 3.938768 9.850023 3.506351 3.504152 2.194134 2.194219 1.106398 5.399365 6.239944 8.651036 11.124425 12.122024 11.636875 13.411779 12.960472 13.788496 4.348955 3.844116 3.842931 4.346755 2.505675 2.559069 2.560906 2.505306 1.781025 0.000000 6.902072 6.208333 2.588750 4.631857 2.173180 4.661630 3.026673 2.634973 4.407652 4.141522 4.710413 1.116734 2.176469 3.917390 6.056391 7.051445 6.757013 8.412720 8.164241 8.897019 3.363968 2.967909 2.536490 2.740888 4.867038 5.158157 4.759688 4.620061 4.736201 5.794858 0.000000 6.313491 6.991706 2.666641 4.689458 2.117361 4.761471 2.527313 3.385386 3.992000 4.603790 4.851334 1.105261 2.157122 3.997263 6.144602 6.868508 7.106158 8.259968 8.455679 8.961208 2.245036 2.838355 3.648093 3.713576 4.224706 4.613568 5.504171 4.837721 5.096922 5.862860 1.786064 0.000000 5.859039 5.772647 2.129135 2.792406 2.773711 3.984403 3.895663 3.716136 4.852086 4.707806 5.486844 2.190181 1.103386 2.737528 5.123542 5.951230 5.870078 7.204008 7.121514 7.706054 3.773218 4.656614 4.494522 3.460311 4.581353 5.757978 5.547455 4.426208 6.100698 6.306989 3.101674 2.479356 0.000000 6.594315 4.834003 2.119690 2.682260 2.749119 3.963141 4.200462 2.949898 5.123732 4.128713 5.266111 2.208650 1.104281 2.679675 5.102605 6.252819 5.506401 7.461805 6.830810 7.699997 4.512991 4.730941 3.602174 2.250085 5.080906 6.144632 4.681005 4.026361 5.732395 6.132538 2.590884 3.100069 1.792271 0.000000 2.914972 3.997051 2.317810 3.221212 5.955648 1.022718 6.896709 6.641880 8.298230 8.082323 8.865593 4.524302 3.800870 2.059994 2.111180 2.787185 3.292474 4.149659 4.509995 4.846992 6.671906 7.079729 6.812952 6.216747 8.380411 9.037653 8.691760 8.160960 9.085162 9.877573 4.419104 4.453466 4.227413 4.314203 0.000000 2.993130 5.861415 6.740368 5.947486 10.363341 4.641871 11.326076 11.116873 12.593054 12.400864 13.278081 9.070025 7.987749 5.688465 3.467643 2.172574 3.916264 1.093066 3.443888 2.184724 10.914405 11.705927 11.488351 10.545533 12.403003 13.340726 13.025747 12.202948 13.680021 14.186009 9.199652 8.901172 7.929312 8.349869 4.886316 0.000000 5.861942 2.966494 6.565953 5.054556 9.966594 4.661749 11.288371 10.149764 12.397225 11.337000 12.584617 8.867233 7.570581 5.272169 3.458855 3.898709 2.170416 3.441999 1.093265 2.180397 11.289204 11.651147 10.492746 9.253816 12.261568 13.359293 11.626167 11.138702 12.960297 13.428150 8.797285 9.227752 7.804408 7.335152 5.425734 4.352450 0.000000 5.082222 5.061985 7.535131 6.202860 11.153927 5.370096 12.329112 11.624556 13.515496 12.856484 13.954903 9.944716 8.688060 6.259305 3.952803 3.421751 3.431083 2.174649 2.173796 1.094246 12.112309 12.724879 12.005525 10.856770 13.317397 14.389895 13.309641 12.619499 14.368854 14.823954 9.986661 10.044611 8.736579 8.734361 5.926556 2.517307 2.511289 0.000000 C14H18Br2N2O2 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 0 387.9699999999998 AuxInfo=1/0/N:11,9,10,20,18,19,7,8,12,13,16,17,15,14,1,2,6,5,4,3/E:(2,3)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1/rA:38BrBrOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s12;s3s4s6;s6;s1s15;s2s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3126959 0.0858480 0.0690516 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= 11935 NPrTT= 59097 LenC2= 9689 LenP2D= 30381. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 6.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -829.561875950260 -829.052835758580 0.509040191680 -829.653209992432 -0.600374233852 -829.929969157201 -0.276759164768 -829.931978218949 -0.002009061749 -829.938786531448 -0.006808312499 -829.939473477875 -0.000686946426 -829.939527709862 -0.000054231987 -829.939540575347 -0.000012865486 -829.939542710164 -0.000002134817 -829.939543095941 -0.000000385777 -829.939543194115 -0.000000098174 -829.939543208086 -0.000000013971 -829.939543209822 -0.000000001735 -829.939543210176 -0.000000000354 -829.939543210176 0.000000000000 -829.939543210219 -0.000000000043 -829.939543210 17 8.081565227300e+02 -4.718227927252e+03 1.682685816950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477583. IVT= 192282 IEndB= 192282 NGot= 2818572288 MDV= 2413920546 LenX= 2413920546 LenY= 2413863461 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571666 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296736. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.64D+02 8.93D+00. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.62D+01 2.36D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.39D-01 9.49D-02. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.83D-04 1.76D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.23D-08 2.80D-05. 11 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.27D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.40D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.73D-15 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.271 -3.641 228.182 14.472 4.187 123.253 386.123 -8.996 411.250 38.439 18.853 224.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2182.600S Mon May 1 22:44:49 2017 -18.80150 -18.75030 -14.04739 -13.98860 -10.05091 -9.98683 -9.98304 -9.98015 -9.94882 -9.93677 -9.93538 -9.93469 -9.92285 -9.91648 -9.91579 -9.88983 -9.88890 -9.88878 -1.01086 -0.93070 -0.88237 -0.84120 -0.81303 -0.77970 -0.74962 -0.72460 -0.70336 -0.68131 -0.67792 -0.67166 -0.60690 -0.57503 -0.56977 -0.55915 -0.54281 -0.52944 -0.51203 -0.49139 -0.48071 -0.45273 -0.44855 -0.43652 -0.43073 -0.40927 -0.40568 -0.39795 -0.39678 -0.39497 -0.38596 -0.37634 -0.37025 -0.36022 -0.35487 -0.35240 -0.34536 -0.33859 -0.33405 -0.31253 -0.30679 -0.30565 -0.30012 -0.28231 -0.27980 -0.27316 -0.27142 -0.26991 -0.26119 -0.25674 -0.24846 -0.23222 -0.22787 -0.22050 -0.16451 -0.07628 -0.06820 -0.06396 -0.03806 -0.01008 0.02054 0.03754 0.04519 0.04822 0.05263 0.05579 0.06148 0.06882 0.09358 0.09558 0.09947 0.10211 0.10440 0.10920 0.11775 0.12591 0.12999 0.13614 0.13816 0.14148 0.14538 0.14813 0.15839 0.17083 0.17161 0.18374 0.18872 0.19167 0.19476 0.19962 0.20314 0.20415 0.20861 0.21818 0.22233 0.22848 0.23404 0.23779 0.24284 0.24830 0.26129 0.26441 0.27699 0.28090 0.29333 0.30103 0.30839 0.31095 0.31763 0.32589 0.33239 0.33624 0.34026 0.34498 0.34760 0.34967 0.35458 0.36097 0.36364 0.36958 0.37206 0.37857 0.38175 0.38790 0.39810 0.40265 0.41388 0.41657 0.42562 0.42801 0.43117 0.43718 0.44691 0.45625 0.45915 0.46969 0.47402 0.48312 0.48728 0.49251 0.49968 0.50796 0.52623 0.53421 0.54489 0.56244 0.57117 0.58656 0.60293 0.62588 0.65162 0.66723 0.68047 0.69468 0.72918 0.75148 0.76287 0.78025 0.81457 0.82578 0.83022 0.84225 0.85367 0.86370 0.87915 0.89430 0.90153 0.92151 0.92329 0.94059 0.95153 0.97331 0.98367 1.00186 1.00426 1.02883 1.04184 1.06297 1.07162 1.08274 1.10327 1.10851 1.11307 1.12220 1.13602 1.13882 1.16779 1.19009 1.21038 1.21844 1.23211 1.28657 1.35898 1.39481 1.39829 1.45531 1.47145 1.56284 1.67571 1.72278 7.43034 8.24196 22.26016 22.38857 22.47670 22.51656 22.52890 22.54315 22.58332 22.59800 22.62862 22.63130 22.64039 22.67130 22.67426 22.75153 31.50333 31.54449 41.51452 41.54249 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 Br Br O O N 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 0.025439 0.041022 -0.304883 -0.232933 -0.081726 -0.482747 -0.371298 -0.364379 -0.385306 -0.391101 -0.399387 -0.357793 -0.259470 0.282685 0.642308 -0.369888 -0.329531 -0.195415 -0.196073 -0.231291 0.212688 0.168606 0.175598 0.209001 0.205568 0.192478 0.192743 0.207825 0.189047 0.215424 0.201627 0.217860 0.241639 0.233197 0.342671 0.256397 0.254864 0.244535 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 Br Br O O N N C C C C C C C C C C C C C C 0.025439 0.041022 -0.304883 -0.232933 -0.081726 -0.140076 0.009996 0.020220 0.012739 0.009468 0.005084 0.061694 0.215366 0.282685 0.642308 -0.369888 -0.329531 0.060982 0.058791 0.013244 0.00000 8.89480996e-02 -3.61168896e-01 -7.49273835e-01 2.64271033e+02 -3.64059631e+00 2.28182155e+02 1.44715224e+01 4.18716760e+00 1.23252638e+02 -9.7554 -4.7891 -0.0009 -0.0008 -0.0006 5.0669 6.6758 12.4598 29.9812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3711 12.3609 29.9338 45.4572 46.5321 65.6970 78.9995 103.5007 111.1395 140.4844 147.2839 176.3407 177.6294 228.9092 240.5007 252.0871 260.7730 290.6100 313.7026 313.9371 356.9297 377.9105 412.9797 447.7266 467.5944 470.4139 506.7720 520.5523 552.5807 560.0858 618.9999 677.5639 689.3172 711.0886 732.5209 764.3142 774.0814 793.0552 805.5436 840.9640 853.0410 854.7382 899.3793 904.8311 920.5166 958.2660 971.9408 992.0083 999.2636 1038.0254 1045.3865 1049.6375 1071.0605 1089.4361 1101.2368 1113.9160 1125.7726 1149.8239 1150.3534 1159.4473 1161.8988 1178.5732 1197.9421 1245.4672 1258.1016 1265.3307 1267.9958 1284.0016 1293.3192 1317.8726 1331.3442 1340.1344 1344.9311 1347.8649 1354.1255 1370.4303 1396.3712 1408.2706 1439.2536 1450.3104 1457.8650 1461.7179 1465.4538 1470.4135 1475.6510 1480.7603 1485.5660 1555.7787 1581.8457 1675.8092 2822.1774 2832.0952 2894.3658 2966.3772 2985.1005 2987.6615 3020.0640 3024.8119 3030.2754 3036.2009 3040.4438 3046.7498 3056.0905 3093.8921 3152.6297 3171.7437 3183.6320 3534.9922 3.2616 6.1559 4.7399 5.5807 7.0106 8.0560 4.0788 6.1705 4.7447 3.5183 8.0407 4.8339 4.8894 2.0598 3.9095 4.0363 8.0338 5.2313 3.5618 3.9103 3.3878 2.0814 3.2751 2.8761 3.7263 3.5337 5.2324 2.2569 1.9211 1.8644 6.6019 5.4997 8.9583 7.9206 4.4103 3.1240 1.4620 1.2811 1.3869 5.0372 1.7302 2.2097 1.3562 2.3441 7.6213 1.3044 1.3416 3.4868 4.4463 6.5960 2.1003 1.9183 2.0490 2.9116 1.6112 2.0639 2.0464 1.3192 1.5853 2.4961 2.5080 1.2010 1.4313 1.6591 1.2460 1.1811 2.0715 1.2273 1.3864 1.3545 1.3069 1.4222 3.3306 1.8525 1.4755 1.4159 1.4740 2.1602 2.4586 1.0912 1.0879 1.0862 1.0875 1.1810 1.2373 1.4642 1.2487 6.1829 8.0640 9.3222 1.0715 1.0699 1.0697 1.0627 1.0613 1.0614 1.0595 1.0876 1.0896 1.0927 1.0891 1.1034 1.1036 1.1088 1.0872 1.0929 1.0997 1.0760 0.0001 0.0006 0.0025 0.0068 0.0089 0.0205 0.0150 0.0389 0.0345 0.0409 0.1028 0.0886 0.0909 0.0636 0.1332 0.1511 0.3219 0.2603 0.2065 0.2271 0.2543 0.1751 0.3291 0.3397 0.4800 0.4607 0.7917 0.3603 0.3456 0.3446 1.4904 1.4876 2.5079 2.3597 1.3943 1.0752 0.5162 0.4747 0.5302 2.0989 0.7418 0.9511 0.6463 1.1307 3.8049 0.7057 0.7467 2.0217 2.6158 4.1874 1.3524 1.2452 1.3849 2.0360 1.1512 1.5088 1.5281 1.0276 1.2360 1.9770 1.9949 0.9829 1.2102 1.5164 1.1620 1.1142 1.9623 1.1921 1.3663 1.3860 1.3648 1.5049 3.5495 1.9829 1.5940 1.5667 1.6934 2.5242 3.0007 1.3523 1.3623 1.3673 1.3760 1.5044 1.5875 1.8916 1.6237 8.8173 11.8885 15.4247 5.0284 5.0559 5.2796 5.5095 5.5718 5.5818 5.6933 5.8631 5.8952 5.9352 5.9319 6.0349 6.0729 6.2533 6.3664 6.4778 6.5670 7.9222 0.2381 0.0702 0.5347 0.4329 0.8139 3.6427 0.1695 0.0865 2.1656 2.6725 1.9235 0.2610 1.6277 3.1402 0.9941 7.2146 3.9940 2.6373 10.5365 7.3202 11.1099 3.9063 10.8166 0.4236 1.5112 8.6789 2.2775 27.0735 46.1413 23.1355 0.2399 16.9680 35.5986 98.6647 13.9271 11.4738 51.3399 1.0377 0.0955 3.4077 3.1033 10.3948 0.1582 0.8735 16.5657 2.7215 0.9043 16.0377 159.6692 59.2949 50.8912 20.3876 12.5442 24.7054 30.5183 23.4610 5.9130 10.1168 30.8454 368.1156 183.3118 4.0271 50.5457 8.4572 1.8700 4.5903 3.9405 10.3644 8.8539 10.9382 1.1412 0.4987 20.3940 16.9167 2.3875 4.0246 6.7131 79.0368 10.5195 7.2560 14.3308 3.3774 11.8596 112.4234 124.9044 198.0001 111.1666 45.8363 9.2138 206.0356 43.4888 154.4809 91.1720 39.6208 33.3977 31.5880 25.6309 50.9023 59.3056 29.4398 25.6016 19.0692 96.9651 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