Gaussian 09 GINC-KIMIK2080 CBGUSER 000287199 EM64L-G09RevD.01 15-Apr-2018 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 276.0638999999998 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,9,7,16,4,11,5,8,6,3,1,2/E:(2,3)/CRV:9.3,17.1/rA:40BrO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s4s5;s3;s5;s10;s11s12;s6;s6;s2s11;s16;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18285.inp" -scrdir="/scratch/" chk=000287199.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 000287199 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 8 16 5 7 8 10 6 7 9 18 9 11 19 8 14 15 20 21 22 23 24 12 25 26 13 16 27 13 28 29 30 31 32 33 34 35 36 37 17 38 39 40 1.9728 1.2093 1.5673 1.5631 1.5646 1.5227 1.5747 1.5547 1.5509 1.0953 1.5578 1.5425 1.114 1.5696 1.5386 1.5259 1.096 1.0954 1.1097 1.1021 1.0996 1.5326 1.1117 1.1065 1.539 1.5299 1.117 1.5325 1.1069 1.1068 1.1053 1.1099 1.0958 1.0962 1.0947 1.0993 1.0971 1.0956 1.5049 1.0972 1.0963 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 9 9 11 4 4 4 8 8 14 3 3 3 4 4 20 1 1 1 3 3 6 4 4 4 5 5 23 3 3 3 12 12 25 5 5 5 13 13 16 10 10 10 13 13 28 11 11 11 12 12 30 6 6 6 32 32 33 6 6 6 35 35 36 2 2 11 16 16 16 38 38 39 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 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111.1101 111.194 112.4701 107.04 107.0965 107.6649 112.3491 111.7548 111.1405 106.9725 107.0719 107.2595 122.8356 121.6118 115.5504 111.3936 112.1229 111.0174 107.5199 107.0365 107.5058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 8 8 8 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 3 3 3 11 11 11 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 14 14 14 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 14 14 14 3 3 3 25 25 25 26 26 26 5 5 5 16 16 16 27 27 27 5 5 13 13 27 27 10 10 10 28 28 28 29 29 29 2 2 2 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 9 11 19 9 11 19 9 11 19 4 20 21 4 20 21 4 20 21 1 6 22 1 6 22 1 6 22 12 25 26 12 25 26 12 25 26 8 14 15 8 14 15 8 14 15 3 20 21 3 20 21 3 20 21 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 13 16 27 13 16 27 13 16 27 1 3 22 1 3 22 1 3 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 2 17 2 17 2 17 11 30 31 11 30 31 11 30 31 38 39 40 38 39 40 -35.2018 84.8843 -153.8091 69.1067 -170.8072 -49.5006 -162.85 -42.7639 78.5427 55.6128 -62.422 174.7693 -56.9859 -175.0206 62.1707 -177.8458 64.1195 -58.6893 58.6282 -68.3748 172.5088 164.3185 37.3155 -81.8009 -71.2291 161.7679 42.6515 44.7565 -76.5127 167.7398 -74.4825 164.2483 48.5008 171.6738 50.4047 -65.3428 -34.7938 80.6665 -158.3145 72.1725 -172.3672 -51.3482 -159.841 -44.3807 76.6383 57.4189 175.0668 -61.6934 -55.6757 61.9722 -174.788 -179.2209 -61.573 61.6668 -71.8935 48.5262 167.097 35.4643 155.884 -85.5452 160.3883 -79.1921 39.3788 -0.0105 -121.3393 119.7836 -120.7373 117.9339 -0.9431 118.7222 -2.6066 -121.4836 49.4738 169.7042 -69.9563 164.4108 -75.3588 44.9807 -73.4712 46.7592 167.0987 -127.4024 -1.8551 116.8051 116.627 -117.8257 0.8344 -5.6931 119.8541 -121.4857 66.5241 -174.358 -53.5222 176.632 -64.2502 56.5856 -57.0185 62.0993 -177.0649 59.7632 -179.9793 -60.1901 -55.4612 64.7964 -175.4145 -178.2879 -58.0304 61.7588 -53.6711 -175.1504 68.5385 67.7697 -53.7095 -170.0206 -176.8663 61.6545 -54.6567 -59.5133 178.5586 61.7481 179.4571 57.5289 -59.2815 60.246 -61.6821 -178.4926 -43.3936 137.1378 78.5243 -100.9442 -163.1844 17.347 61.3002 -176.703 -59.7959 -177.3294 -55.3325 61.5745 -60.8454 61.1514 178.0585 112.4891 -126.9622 -6.6945 -68.0352 52.5135 172.7812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10878 NPrTT= 53386 LenC2= 10319 LenP2D= 34363. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 9.29D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00198 0.00241 0.00345 0.00391 0.00482 0.00611 0.00857 0.01359 0.01599 0.02152 0.02511 0.02729 0.02893 0.03070 0.03567 0.03671 0.03870 0.04176 0.04390 0.04458 0.04562 0.04669 0.04702 0.04840 0.04906 0.05086 0.05214 0.05315 0.05363 0.05430 0.05533 0.05538 0.05581 0.05630 0.05704 0.05796 0.05949 0.06473 0.06759 0.06855 0.06948 0.06984 0.07325 0.07656 0.07791 0.07955 0.07981 0.08489 0.08702 0.09111 0.09438 0.10301 0.10843 0.11696 0.11889 0.13353 0.14208 0.14732 0.15480 0.15912 0.15936 0.15998 0.16021 0.16043 0.16069 0.16182 0.16386 0.16485 0.16941 0.18397 0.20198 0.22179 0.22924 0.23595 0.24269 0.24686 0.25462 0.26550 0.26872 0.27030 0.27678 0.27905 0.28498 0.28742 0.29220 0.29302 0.29908 0.30493 0.31692 0.32198 0.32434 0.32505 0.32623 0.32781 0.32943 0.32984 0.33013 0.33135 0.33551 0.33673 0.33767 0.33979 0.33987 0.34058 0.34099 0.34128 0.34149 0.34175 0.34201 0.34261 0.34340 0.35323 0.87230 RFO step: Lambda=-1.26150513D-08. 1 2 0.00019565 0.00000005 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.88133 2.38156 2.97024 2.96622 2.94926 2.90944 2.97865 2.94286 2.93807 2.08563 2.97410 2.92922 2.08796 2.99520 2.93573 2.91954 2.08747 2.08718 2.08682 2.08120 2.09413 2.91767 2.09511 2.09550 2.94864 2.90833 2.10044 2.91761 2.09182 2.09616 2.09275 2.09393 2.09026 2.09046 2.08859 2.08137 2.08683 2.09143 2.88256 2.09438 2.08802 2.08123 1.76424 1.91796 2.01944 1.69984 2.06146 1.96687 1.79138 1.93307 1.95657 1.75371 2.02762 1.98368 1.80186 1.97546 1.92461 1.95480 1.93718 1.87093 1.74027 1.93349 1.97523 1.90341 2.02651 1.88183 1.65863 1.96404 1.97754 1.97013 1.99791 1.89013 1.98017 2.02331 1.74506 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2.93571 2.91956 2.08747 2.08717 2.08682 2.08119 2.09413 2.91767 2.09512 2.09550 2.94874 2.90831 2.10042 2.91757 2.09182 2.09616 2.09275 2.09393 2.09026 2.09046 2.08858 2.08136 2.08683 2.09142 2.88254 2.09438 2.08803 2.08124 1.76414 1.91800 2.01946 1.69989 2.06144 1.96687 1.79146 1.93308 1.95659 1.75359 2.02764 1.98368 1.80186 1.97545 1.92459 1.95477 1.93723 1.87095 1.74027 1.93355 1.97520 1.90344 2.02652 1.88179 1.65864 1.96402 1.97752 1.97018 1.99790 1.89012 1.98021 2.02324 1.74508 1.86440 1.91351 1.93496 1.81153 1.98550 1.90479 1.96839 1.92874 1.86507 1.98171 1.89089 1.90952 1.89108 1.92608 1.86020 1.95459 1.94569 1.91898 1.90223 1.86142 1.87745 1.92927 1.91012 1.93051 1.91897 1.90979 1.86412 1.91767 1.92541 1.90511 1.92584 1.91651 1.87271 1.92732 1.92620 1.96310 1.88087 1.88142 1.88222 1.96996 1.93015 1.91323 1.86861 1.89208 1.88740 2.12765 2.11809 2.03737 1.90096 1.94910 1.92927 1.86747 1.89252 1.92252 -0.56468 1.55228 -2.63528 1.21806 -2.94817 -0.85255 -2.81335 -0.69640 1.39923 0.95659 -1.09124 3.04029 -0.99867 -3.04649 1.08504 -3.10514 1.13021 -1.02144 1.10364 -1.14749 3.03790 2.93024 0.67911 -1.41868 -1.17648 2.85558 0.75778 0.74845 -1.35316 2.90858 -1.34473 2.83684 0.81540 2.97613 0.87452 -1.14693 -0.57238 1.43109 -2.73625 1.28663 -2.99309 -0.87724 -2.76073 -0.75727 1.35858 1.00154 3.04435 -1.06583 -0.99263 1.05019 -3.05999 -3.14046 -1.09765 1.07536 -1.22338 0.92225 3.00307 0.66060 2.80623 -1.39613 2.83879 -1.29877 0.78206 -0.05495 -2.21180 1.98510 -2.18584 1.94049 -0.14579 2.00686 -0.15000 -2.23628 0.83062 2.96714 -1.23551 2.85896 -1.28771 0.79282 -1.29536 0.84116 2.92169 -2.30067 -0.07464 2.00934 1.95612 -2.10103 -0.01706 -0.17314 2.05290 -2.14631 1.23850 -2.96691 -0.86409 3.13712 -1.06828 1.03454 -0.93159 1.14619 -3.03417 1.15708 -3.03326 -0.95381 -0.84065 1.25220 -2.95154 -2.98131 -0.88847 1.19098 -0.93157 -3.04761 1.18642 1.16993 -0.94610 -2.99526 -3.08265 1.08449 -0.96466 -1.02868 3.12743 1.07383 3.09342 0.96635 -1.08725 1.07131 -1.05575 -3.10936 -0.52158 2.63300 1.64476 -1.48385 -2.62664 0.52794 1.06817 -3.08821 -1.02743 -3.10423 -0.97743 1.08335 -1.06204 1.06477 3.12555 1.77408 -2.45043 -0.30347 -1.38042 0.67826 2.82521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.001270 0.000196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433261e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 8 16 5 7 8 10 6 7 9 18 9 11 19 8 14 15 20 21 22 23 24 12 25 26 13 16 27 13 28 29 30 31 32 33 34 35 36 37 17 38 39 40 2.0539 1.2603 1.5718 1.5697 1.5607 1.5396 1.5762 1.5573 1.5548 1.1037 1.5738 1.5501 1.1049 1.585 1.5535 1.545 1.1046 1.1045 1.1043 1.1013 1.1082 1.544 1.1087 1.1089 1.5604 1.539 1.1115 1.5439 1.1069 1.1092 1.1074 1.1081 1.1061 1.1062 1.1052 1.1014 1.1043 1.1067 1.5254 1.1083 1.1049 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 9 9 11 4 4 4 8 8 14 3 3 3 4 4 20 1 1 1 3 3 6 4 4 4 5 5 23 3 3 3 12 12 25 5 5 5 13 13 16 10 10 10 13 13 28 11 11 11 12 12 30 6 6 6 32 32 33 6 6 6 35 35 36 2 2 11 16 16 16 38 38 39 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 16 16 16 17 17 17 17 17 17 7 8 10 8 10 10 7 9 18 9 18 18 9 11 19 11 19 19 8 14 15 14 15 15 4 20 21 20 21 21 3 6 22 6 22 22 5 23 24 23 24 24 12 25 26 25 26 26 13 16 27 16 27 27 13 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 17 17 38 39 40 39 40 40 101.0834 109.8909 115.7054 97.3935 118.1131 112.6935 102.6386 110.757 112.1033 100.4799 116.1739 113.6567 103.2392 113.1858 110.2723 112.0015 110.9924 107.1963 99.7101 110.781 113.1721 109.0576 116.1105 107.8211 95.0324 112.531 113.3049 112.8802 114.472 108.2965 113.4556 115.927 99.9843 106.8206 109.6371 110.8654 103.7919 113.765 109.1351 112.7793 110.507 106.8611 113.5425 108.3384 109.4073 108.3507 110.3579 106.5831 111.9903 111.4753 109.9493 108.999 106.652 107.5644 110.5393 109.4413 110.6103 109.9484 109.4227 106.8068 109.875 110.3191 109.1564 110.3421 109.8063 107.2969 110.4262 110.3627 112.4769 107.7672 107.7979 107.8435 112.8709 110.5877 109.6211 107.0641 108.4076 108.1401 121.9062 121.3563 116.7333 108.9146 111.6748 110.5382 106.9986 108.4335 110.1555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 8 8 8 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 3 3 3 11 11 11 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 14 14 14 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 14 14 14 3 3 3 25 25 25 26 26 26 5 5 5 16 16 16 27 27 27 5 5 13 13 27 27 10 10 10 28 28 28 29 29 29 2 2 2 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 9 11 19 9 11 19 9 11 19 4 20 21 4 20 21 4 20 21 1 6 22 1 6 22 1 6 22 12 25 26 12 25 26 12 25 26 8 14 15 8 14 15 8 14 15 3 20 21 3 20 21 3 20 21 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 13 16 27 13 16 27 13 16 27 1 3 22 1 3 22 1 3 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 2 17 2 17 2 17 11 30 31 11 30 31 11 30 31 38 39 40 38 39 -32.3512 88.9437 -150.9861 69.7903 -168.9148 -48.8447 -161.1956 -39.9007 80.1694 54.8006 -62.5282 174.1889 -57.2252 -174.5539 62.1632 -177.9156 64.7556 -58.5273 63.2321 -65.7502 174.0552 167.893 38.9108 -81.2839 -67.4054 163.6123 43.4177 42.8855 -77.5259 166.653 -77.0528 162.5357 46.7146 170.5176 50.1061 -65.715 -32.8011 81.9862 -156.7824 73.7179 -171.4949 -50.2635 -158.1797 -43.3924 77.839 57.3924 174.4366 -61.0604 -56.8655 60.1786 -175.3183 -179.9313 -62.8871 61.6159 -70.0976 52.8384 172.0633 37.8451 160.781 -79.994 162.6488 -74.4152 44.8097 -3.1471 -126.7295 113.7365 -125.2401 111.1775 -8.3565 114.9861 -8.5964 -128.1304 47.5895 170.0122 -70.7924 163.8063 -73.771 45.4244 -74.2212 48.2014 167.3969 -131.814 -4.2726 115.1307 112.086 -120.3726 -0.9693 -9.9131 117.6283 -122.9684 70.9548 -169.9964 -49.5139 179.736 -61.2153 59.2672 -53.3837 65.665 -173.8525 66.2762 -173.8127 -54.6694 -48.1864 71.7247 -169.132 -170.837 -50.9259 68.2174 -53.3772 -174.6162 67.9749 67.0273 -54.2116 -171.6206 -176.6254 62.1356 -55.2733 -58.9368 179.1907 61.5276 177.2412 55.3687 -62.2944 61.3846 -60.4879 -178.1509 -29.8553 150.8857 94.2715 -84.9876 -150.4592 30.2817 61.2022 -176.939 -58.8683 -177.8599 -56.0012 62.0696 -60.8503 61.0084 179.0792 101.6204 -140.4274 -17.4128 -79.1162 38.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.0638999999998 AuxInfo=1/0/N:17,14,15,12,13,10,9,7,16,4,11,5,8,6,3,1,2/E:(2,3)/CRV:9.3,17.1/rA:40BrO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s4s5;s3;s5;s10;s11s12;s6;s6;s2s11;s16;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059556 0.000000 2.961169 4.348915 0.000000 4.038165 5.038129 2.282052 0.000000 3.307382 2.887696 1.567348 2.449829 0.000000 3.004061 5.621511 2.489676 1.574714 3.019448 0.000000 4.216490 5.204149 1.563136 1.554685 2.420965 2.433119 0.000000 1.972769 5.211897 1.564632 2.427074 2.563903 1.569624 2.383203 0.000000 4.006316 3.584867 2.443287 1.550897 1.557770 2.553017 2.404652 2.976908 0.000000 3.482472 4.827795 1.522743 3.748713 2.612973 3.852750 2.633434 2.561775 3.845096 0.000000 4.631520 2.410302 2.584997 3.574313 1.542518 4.463388 3.171462 3.945567 2.562919 2.991083 0.000000 4.760485 4.516728 2.543876 4.506723 2.989543 5.025275 3.298572 3.932920 4.284366 1.532647 2.517755 0.000000 4.831090 3.118363 2.957635 4.653624 2.544426 5.294800 3.849082 4.355073 3.912195 2.523442 1.539017 1.532517 0.000000 4.021450 7.131233 3.553564 2.550486 4.423108 1.538562 3.094271 2.535552 3.908688 4.678059 5.768737 5.934710 6.488817 0.000000 3.100442 5.659542 3.630172 2.580234 3.635808 1.525887 3.802483 2.614399 2.955212 5.003706 5.134327 6.132274 6.105650 2.485069 0.000000 5.346278 1.209297 3.918074 4.549787 2.514857 5.414125 4.522491 5.054347 3.170774 4.385170 1.529946 3.855177 2.490894 6.843307 5.720945 0.000000 6.801598 2.373792 5.080196 5.382652 3.760761 6.499986 5.343502 6.318936 4.050285 5.529042 2.567391 4.740686 3.441223 7.849618 6.831159 1.504889 0.000000 5.025882 5.797303 3.326902 1.095310 3.428363 2.244542 2.257084 3.408869 2.229158 4.735260 4.375539 5.395851 5.550330 2.727069 3.011171 5.242958 5.854852 0.000000 2.739379 2.502179 2.224999 3.206445 1.114017 3.345139 3.385351 2.739737 2.214245 3.045839 2.165673 3.534885 2.882583 4.833876 3.587948 2.628472 4.069350 4.202093 0.000000 5.112373 5.126328 2.235605 2.233807 2.692374 3.444120 1.096020 3.398597 2.682251 2.983327 2.888200 3.115400 3.590988 4.096904 4.706343 4.236743 4.794454 2.672799 3.785871 0.000000 4.611226 6.259656 2.248417 2.241504 3.435892 2.714508 1.095370 2.660952 3.418864 2.961352 4.177316 3.775235 4.637511 2.806436 4.219779 5.583164 6.383269 2.682838 4.316717 1.760373 0.000000 2.463275 6.198019 2.205316 3.167366 3.527201 2.218492 2.797606 1.109659 3.984302 2.692216 4.762479 4.190351 4.932465 2.503862 3.361391 5.992675 7.235194 4.016850 3.746178 3.821101 2.637701 0.000000 3.936061 3.585831 3.214845 2.220207 2.209314 2.735897 3.376252 3.343846 1.102102 4.622470 3.294697 5.162599 4.635816 4.149428 2.519037 3.505568 4.425695 2.735234 2.352682 3.769593 4.311010 4.417353 0.000000 5.074768 3.615839 3.213046 2.195020 2.223758 3.509403 2.862155 3.993943 1.099556 4.469013 2.578136 4.579815 4.073629 4.712417 3.903165 2.966556 3.442829 2.475465 2.976488 2.722626 3.882055 4.941727 1.760046 0.000000 2.959243 4.829062 2.161144 4.418432 2.996747 4.214429 3.552392 2.721707 4.367315 1.111685 3.476739 2.165888 2.821960 5.104154 5.146503 4.647285 5.941636 5.472951 3.019748 4.017785 3.882190 2.822090 4.947554 5.109462 0.000000 3.993231 5.921311 2.168887 4.111472 3.549593 4.098980 2.819505 2.853324 4.565110 1.106522 3.969547 2.172725 3.482237 4.565207 5.410512 5.424207 6.484334 4.990592 4.049759 3.220349 2.717334 2.550455 5.383297 5.184388 1.768646 0.000000 5.403047 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3.369411 3.286460 2.238362 2.243224 2.816532 3.388592 3.456166 1.101325 4.706184 3.288207 5.221635 4.676245 4.228600 2.620118 3.489510 4.624977 2.729649 2.401026 3.732094 4.342024 4.516334 0.000000 5.245874 3.543932 3.176234 2.185146 2.219671 3.529720 2.780197 3.984977 1.108168 4.429058 2.580049 4.543025 4.080630 4.739514 3.982760 3.029515 3.766577 2.487972 3.003867 2.582669 3.813754 4.902070 1.774526 0.000000 2.945271 4.963007 2.161872 4.439793 3.012511 4.242858 3.565205 2.727604 4.400465 1.108685 3.476931 2.165838 2.817417 5.155179 5.170543 4.683125 5.912902 5.502098 3.038743 4.038272 3.878677 2.832799 5.041367 5.086793 0.000000 4.010279 6.028037 2.175917 4.140304 3.562188 4.156437 2.834685 2.868693 4.585264 1.108890 3.988072 2.191958 3.504279 4.660076 5.473370 5.464489 6.496781 5.024404 4.060792 3.233684 2.720709 2.566235 5.460349 5.116994 1.777802 0.000000 5.510971 3.270252 2.946000 3.577919 2.194050 4.744641 3.035047 4.394303 2.725027 3.381446 1.111505 2.745764 2.159659 5.939780 5.551987 2.153251 2.653744 4.210234 3.073692 2.402192 4.005261 5.122002 3.597327 2.333749 4.111805 4.166978 0.000000 5.346116 5.438216 3.521792 5.629815 4.043196 6.022147 4.372394 4.744919 5.412396 2.178729 3.507173 1.106943 2.185226 6.892859 7.116264 4.699702 5.378879 6.545656 4.432262 4.216906 4.695029 4.836472 6.273086 5.642699 2.454869 2.537237 3.743446 0.000000 5.571898 5.153271 2.910405 4.510578 3.385117 5.288898 3.167461 4.381363 4.388502 2.195442 2.778804 1.109240 2.180168 6.115254 6.503086 4.174952 4.708139 5.258351 4.170260 2.684043 3.569673 4.595475 5.398694 4.389719 3.092143 2.512428 2.518025 1.779270 0.000000 5.953758 3.653319 4.032767 5.622412 3.536487 6.380800 4.793716 5.464355 4.773073 3.502968 2.204814 2.190635 1.107436 7.603755 7.155357 2.731493 3.033173 6.461107 3.873407 4.350202 5.566490 6.017550 5.477314 4.681597 3.799443 4.354745 2.499206 2.504561 2.529688 0.000000 4.412149 3.142483 3.290747 5.175389 2.828244 5.519512 4.538182 4.405410 4.345124 2.770491 2.190255 2.184234 1.108059 6.818054 6.125021 2.770819 3.793275 6.182805 2.720359 4.514871 5.307495 4.996460 4.870200 4.659943 2.596064 3.802508 3.079992 2.535697 3.098090 1.784350 0.000000 4.951463 7.520417 4.475724 2.914326 5.095195 2.199171 3.791523 3.530139 4.265674 5.738064 6.461953 6.934492 7.368953 1.106116 2.690479 7.413196 8.540538 2.660751 5.476771 4.672496 3.567521 3.621111 4.404181 4.936790 6.176467 5.670538 6.466243 7.830638 6.907976 8.350012 7.650382 0.000000 3.856134 7.600258 4.150359 3.534968 5.073760 2.198438 3.994777 2.802762 4.765264 5.120387 6.524863 6.542620 7.116924 1.106222 2.792129 7.581850 8.877504 3.806031 5.248934 5.060852 3.645422 2.522492 4.942928 5.660782 5.308663 4.948361 6.744985 7.276874 6.734925 8.179493 7.207939 1.787173 0.000000 4.595218 7.427333 3.572452 2.772762 4.661804 2.224371 2.832462 2.818088 4.272640 4.521647 5.889468 5.750770 6.499406 1.105232 3.491465 7.118487 8.228611 2.877318 5.201226 3.759757 2.194631 2.508206 4.792230 4.926045 5.065359 4.201599 5.836540 6.535544 5.671012 7.466075 6.853891 1.786723 1.787326 0.000000 2.957220 4.572478 3.637259 2.944727 3.210421 2.218715 4.104356 2.874301 2.742288 4.975488 4.655473 5.971334 5.662682 3.489380 1.101412 5.012231 6.381796 3.540972 2.850324 4.892212 4.741617 3.816637 2.122436 3.750174 4.972300 5.590946 5.214861 6.886947 6.391214 6.650812 5.537253 3.758552 3.761092 4.387906 0.000000 3.114851 6.270563 4.320562 3.559144 4.484761 2.192312 4.614880 3.015432 4.049527 5.549781 6.025884 6.826379 6.857324 2.670312 1.104300 6.628134 8.013707 3.974562 4.239606 5.602521 4.868217 3.522730 3.671171 5.067898 5.505213 5.867863 6.503822 7.660056 7.223329 7.917919 6.729637 2.888661 2.503576 3.736169 1.773812 0.000000 4.311990 5.909832 4.422655 2.806232 4.258693 2.181763 4.255964 3.586130 3.230363 5.898200 5.671884 6.932921 6.827542 2.802093 1.106736 6.147348 7.341383 2.829607 4.285370 5.037139 4.673486 4.298882 2.726538 4.015917 6.131935 6.290461 5.929181 7.917567 7.114388 7.788034 6.920787 2.535698 3.257029 3.782160 1.791038 1.790354 0.000000 7.391517 3.027518 5.409143 5.449178 4.125248 6.675757 5.474113 6.640174 4.138167 5.963668 3.014143 5.191857 4.041601 7.997923 6.998040 2.156655 1.108299 5.807907 4.564541 4.831309 6.510061 7.546638 4.448469 3.363930 6.479424 6.851564 2.731155 6.005639 5.036608 3.826845 4.636811 8.290104 8.846385 8.093988 6.410354 8.024451 7.122331 0.000000 7.338647 3.258907 5.313584 6.049506 4.257754 7.149905 5.653832 6.717586 4.857188 5.392730 2.763993 4.276760 3.060259 8.468120 7.674800 2.189219 1.104935 6.618830 4.654057 4.979755 6.610068 7.496493 5.362874 4.306635 5.830144 6.277690 2.623181 4.844957 4.207526 2.439861 3.672918 8.961407 9.227082 8.441451 7.075792 8.616663 8.021690 1.779109 0.000000 7.549351 2.587683 6.086150 6.566026 4.710673 7.538519 6.560982 7.259412 5.123093 6.408249 3.525378 5.553928 4.113232 8.986897 7.703433 2.172214 1.101337 7.112849 4.781876 6.065892 7.618478 8.187886 5.259598 4.640032 6.655754 7.415491 3.726334 6.168473 5.692960 3.731433 4.347069 9.388399 9.700039 9.171816 6.923149 8.624377 7.978913 1.792539 1.808990 0.000000 0.5237394 0.2709389 0.2525607 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= 214 214 215 215 215 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10878 NPrTT= 53386 LenC2= 10298 LenP2D= 34190. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 9.67D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 214 214 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -672.675081024044 -672.738304095540 -0.063223071496 -673.027596812107 -0.289292716567 -673.055647412206 -0.028050600099 -673.087497001094 -0.031849588888 -673.089513456518 -0.002016455423 -673.089563910012 -0.000050453494 -673.089578758665 -0.000014848653 -673.089579316219 -0.000000557554 -673.089579366057 -0.000000049838 -673.089579368965 -0.000000002907 -673.089579369211 -0.000000000247 -673.089579369202 0.000000000009 -673.089579369 13 6.612968297612e+02 -4.189778405053e+03 1.539944062572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086539. IVT= 162501 IEndB= 162501 NGot= 402653184 MDV= 122746653 LenX= 122746653 LenY= 122699123 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.95092337e-02 3.04372449e-01 1.87281504e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001217989 0.002601840 -0.021165593 0.003620067 -0.019345366 -0.073689871 0.002459781 0.003792705 -0.001104725 -0.001924441 0.002112091 -0.001153033 0.002641535 0.001478619 -0.003640633 0.002831965 -0.004319218 0.006071593 0.000171144 -0.005226395 -0.004998835 -0.001170191 0.003891824 0.017810474 0.004262673 -0.006822789 -0.003177545 -0.000772767 0.007705697 -0.004939508 0.004587572 -0.000708205 0.001247099 -0.002688613 0.007839641 0.001009137 -0.006123501 0.005214805 -0.002214220 0.002633680 0.000364689 0.000828421 -0.000950826 -0.005759921 -0.006155889 -0.000930680 0.016298819 0.067793138 -0.014865647 -0.008412930 0.001618417 0.003455652 -0.003422635 0.002621629 -0.000861406 0.002676550 0.005711254 -0.005137961 -0.001451196 0.002064638 0.004853897 0.003669538 -0.000220233 -0.002831162 -0.002305254 0.000034129 -0.000570029 -0.001014974 0.002583109 -0.003542942 0.000571929 0.004196804 -0.000887848 -0.001316348 0.001207822 0.002031997 0.000160337 0.001082179 -0.002913220 -0.000262978 -0.005131533 0.000038865 0.000360750 -0.000463812 -0.000812972 -0.001244405 0.001631977 -0.001875892 0.000276941 0.001259119 0.001313813 -0.000874193 0.000989886 0.001857299 -0.006148276 0.002971157 0.003496740 0.002497372 -0.005323123 -0.000640094 0.005403905 0.003918266 0.000553950 0.000165928 -0.002893511 0.003156495 0.002051709 -0.002835528 0.002344131 -0.004588280 0.005971294 0.005217985 -0.001053074 0.005001123 -0.000406172 0.005981559 0.004421064 -0.000404887 -0.000840812 -0.002936135 0.073689871 0.010383960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.099698035293 -673.099711626259 -0.000013590967 -673.099711537524 0.000000088735 -673.099711707772 -0.000000170248 -673.099711747151 -0.000000039380 -673.099711750222 -0.000000003070 -673.099711750253 -0.000000000031 -673.099711750252 0.000000000001 -673.099711750 8 6.606459976786e+02 -4.162370059648e+03 1.526649217489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086539. IVT= 162501 IEndB= 162501 NGot= 402653184 MDV= 122746653 LenX= 122746653 LenY= 122699123 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= 23653 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 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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21250 0.76504 1.34629 1.35488 0.95277 0.55298 0.54674 0.20928 0.04586 0.04243 0.02096 1.13255 0.85913 0.97778 0.86563 1.24920 1.07343 1.04199 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0.81422 0.72356 0.73373 0.92982 0.87818 0.90240 0.25753 0.18024 0.19492 1.17471 0.81377 0.79512 0.36790 0.85467 0.76351 0.80654 0.07043 0.11947 0.05294 1.17421 0.81425 0.72753 0.71260 0.89303 0.92351 0.91771 0.18254 0.21329 0.23092 0.51849 0.24158 0.51150 0.19473 0.51541 0.24803 0.51600 0.24069 0.51480 0.17281 0.51686 0.24766 0.51607 0.27847 0.51066 0.26505 0.51398 0.28470 0.51504 0.26646 0.51408 0.27709 0.51464 0.28640 0.51538 0.28511 0.51164 0.25956 0.51090 0.26865 0.51038 0.25971 0.51357 0.26531 0.51177 0.23975 0.51003 0.25628 0.51125 0.27570 0.50199 0.25714 0.50743 0.25890 0.50551 0.23802 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 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049731 -0.203341 0.472101 -0.218275 -0.153521 0.514931 -0.668991 -0.767934 -0.510342 -0.515997 -0.206975 -0.409012 -0.438105 -0.792072 -0.788850 0.180917 -0.789600 0.239930 0.293772 0.236556 0.243305 0.312388 0.235474 0.205461 0.224289 0.201324 0.218505 0.208826 0.198959 0.199509 0.228800 0.220447 0.229911 0.221121 0.248473 0.233690 0.213048 0.240869 0.233666 0.256472 0.00000 -1.53062731e-01 4.75278846e-01 1.95490366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3890 1.2080 4.9689 5.1284 -108.0860 -114.5719 -121.2570 -4.7066 -2.5644 -3.1932 6.5523 0.0664 -6.6187 -4.7066 -2.5644 -3.1932 -85.9555 2.7591 70.0580 -15.5661 -0.0930 46.6312 -26.7381 -1.0333 31.2227 17.2878 -3556.8871 -1362.2776 -1180.5674 -38.9232 134.4764 -59.1483 20.5815 176.8265 33.5926 -834.9669 -853.5190 -438.6902 -16.5817 45.1408 -37.8824 0 -673.0997118 6.527E-9 1.035E-5 4.8714949,0.0493533,-4.9208482,-3.4992226,-1.9065636,-2.3740764 C01 [X(C15H23Br1O1)] -0.1530627 0.4752788 1.9549037 @ 0.000006133 0.000000374 0.000006458 0.000000785 0.000005814 0.000014116 -0.000002957 0.000003818 -0.000011586 -0.000003508 -0.000002498 0.000012623 -0.000010853 0.000014854 0.000005096 0.000016710 0.000020389 -0.000015535 -0.000026502 -0.000022225 0.000012388 0.000002885 -0.000000254 -0.000000006 -0.000003407 0.000008529 0.000015012 -0.000002286 -0.000006299 0.000002303 0.000039179 -0.000048017 0.000015496 -0.000008081 -0.000009323 -0.000002580 -0.000016861 0.000032992 -0.000012843 -0.000006421 -0.000000205 -0.000002690 0.000006647 0.000002381 -0.000001116 -0.000002388 -0.000005155 -0.000037388 0.000007137 0.000001487 -0.000000232 0.000000522 -0.000000412 0.000000863 0.000004357 0.000002976 -0.000002373 -0.000006622 0.000002066 0.000001701 -0.000008191 -0.000002073 0.000002443 -0.000001349 0.000004723 0.000008139 0.000008634 0.000004535 0.000002369 -0.000000523 -0.000004079 -0.000004173 -0.000001894 0.000003966 0.000002096 -0.000005883 0.000002464 0.000004408 -0.000001951 -0.000000012 -0.000006684 -0.000005892 -0.000001423 0.000001285 -0.000005749 -0.000004018 0.000000493 0.000000862 -0.000007251 -0.000001668 0.000002330 -0.000005719 -0.000001591 0.000002869 0.000006217 0.000005220 0.000002941 0.000007609 0.000006083 0.000000680 0.000003368 0.000005314 0.000008424 0.000008286 -0.000000845 0.000007718 0.000005931 0.000000603 0.000004263 0.000006955 0.000004133 0.000001905 -0.000009704 -0.000007805 -0.000003027 -0.000010714 -0.000009255 -0.000000633 -0.000010352 -0.000010271 276.0638999999998 AuxInfo=1/0/N:17,14,15,12,13,10,9,7,16,4,11,5,8,6,3,1,2/E:(2,3)/CRV:9.3,17.1/rA:40BrO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s4s5;s3;s5;s10;s11s12;s6;s6;s2s11;s16;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000287199 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0638999999998 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,9,7,16,4,11,5,8,6,3,1,2/E:(2,3)/CRV:9.3,17.1/rA:40BrO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s4s5;s3;s5;s10;s11s12;s6;s6;s2s11;s16;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19102.inp" -scrdir="/scratch/" chk=000287199-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 000287199 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000652 0.000140 0.027497 0.006671 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.863865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.9751701156 217 495 217 64 64 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 40 40 40 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 0 276.0638999999998 AuxInfo=1/0/N:17,14,15,12,13,10,9,7,16,4,11,5,8,6,3,1,2/E:(2,3)/CRV:9.3,17.1/rA:40BrO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s4s5;s3;s5;s10;s11s12;s6;s6;s2s11;s16;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143929 0.000000 3.034155 4.369760 0.000000 4.148372 4.945096 2.306041 0.000000 3.422236 2.869797 1.571783 2.461887 0.000000 3.094748 5.511250 2.525781 1.576233 3.027843 0.000000 4.285566 5.194572 1.569654 1.557294 2.425464 2.446189 0.000000 2.053911 5.185802 1.560681 2.416496 2.564260 1.584992 2.351600 0.000000 4.182603 3.466399 2.465863 1.554761 1.573828 2.576596 2.392330 3.002463 0.000000 3.513573 4.942700 1.539609 3.791353 2.634417 3.909454 2.666784 2.580729 3.880099 0.000000 4.710237 2.450942 2.606091 3.636789 1.550076 4.502625 3.239054 3.955876 2.589891 3.007265 0.000000 4.799048 4.679020 2.579379 4.582555 3.020963 5.100727 3.380634 3.963081 4.327299 1.543966 2.540955 0.000000 4.870964 3.304125 2.990176 4.730240 2.578523 5.350540 3.934022 4.375030 3.962008 2.537764 1.560354 1.543931 0.000000 4.068123 7.049183 3.616275 2.575953 4.457414 1.553522 3.145647 2.556095 3.946408 4.766840 5.848978 6.055556 6.586143 0.000000 3.208162 5.466444 3.668538 2.605357 3.638497 1.544956 3.829941 2.656029 2.995352 5.057600 5.149454 6.192905 6.135164 2.503880 0.000000 5.466832 1.260269 3.959820 4.613286 2.553049 5.455916 4.589499 5.089404 3.212342 4.426913 1.539021 3.890430 2.523265 6.917915 5.732527 0.000000 6.973828 2.432230 5.188697 5.664382 3.894789 6.727592 5.553108 6.450517 4.306966 5.535812 2.609113 4.673456 3.339409 8.121300 7.057014 1.525385 0.000000 5.137233 5.697943 3.359123 1.103667 3.455141 2.238697 2.271453 3.399247 2.238843 4.786894 4.465236 5.490955 5.652643 2.731681 3.034496 5.330354 6.208525 0.000000 2.841513 2.495832 2.212409 3.183849 1.104901 3.308905 3.366084 2.721062 2.223434 3.063451 2.153192 3.559731 2.904043 4.817298 3.536861 2.665438 4.171500 4.192560 0.000000 5.191697 5.132476 2.238939 2.232282 2.689918 3.457437 1.104640 3.375374 2.641318 3.015477 2.962065 3.204628 3.691413 4.154773 4.728579 4.301350 4.998588 2.686403 3.770826 0.000000 4.639088 6.263043 2.248437 2.251685 3.442644 2.729109 1.104489 2.613618 3.419128 2.983129 4.248764 3.857199 4.721319 2.862150 4.255088 5.656569 6.593202 2.702446 4.294696 1.790577 0.000000 2.494897 6.194385 2.193985 3.142700 3.522518 2.231254 2.750838 1.104296 3.994075 2.707899 4.770295 4.218852 4.951108 2.523691 3.407880 6.024601 7.341074 3.986406 3.730189 3.785007 2.561453 0.000000 4.221019 3.369411 3.286460 2.238362 2.243223 2.816533 3.388592 3.456165 1.101325 4.706183 3.288207 5.221634 4.676244 4.228600 2.620118 3.489509 4.624977 2.729650 2.401026 3.732094 4.342025 4.516334 0.000000 5.245873 3.543933 3.176234 2.185146 2.219671 3.529721 2.780197 3.984977 1.108168 4.429057 2.580049 4.543025 4.080629 4.739515 3.982760 3.029515 3.766576 2.487973 3.003867 2.582669 3.813754 4.902070 1.774527 0.000000 2.945271 4.963007 2.161872 4.439794 3.012511 4.242859 3.565206 2.727604 4.400466 1.108686 3.476931 2.165838 2.817416 5.155180 5.170543 4.683125 5.912902 5.502098 3.038744 4.038272 3.878677 2.832799 5.041367 5.086793 0.000000 4.010279 6.028037 2.175916 4.140304 3.562188 4.156437 2.834685 2.868693 4.585264 1.108890 3.988072 2.191958 3.504278 4.660076 5.473370 5.464489 6.496781 5.024404 4.060792 3.233683 2.720709 2.566235 5.460348 5.116994 1.777802 0.000000 5.510971 3.270252 2.946000 3.577919 2.194050 4.744641 3.035047 4.394302 2.725027 3.381446 1.111505 2.745764 2.159659 5.939781 5.551987 2.153251 2.653744 4.210234 3.073692 2.402191 4.005261 5.122002 3.597326 2.333749 4.111805 4.166978 0.000000 5.346116 5.438216 3.521791 5.629815 4.043196 6.022147 4.372393 4.744918 5.412396 2.178729 3.507172 1.106943 2.185226 6.892859 7.116264 4.699702 5.378878 6.545655 4.432261 4.216906 4.695029 4.836472 6.273085 5.642699 2.454868 2.537237 3.743446 0.000000 5.571898 5.153272 2.910404 4.510578 3.385117 5.288898 3.167461 4.381362 4.388503 2.195443 2.778804 1.109241 2.180169 6.115254 6.503086 4.174952 4.708139 5.258351 4.170260 2.684042 3.569672 4.595475 5.398694 4.389719 3.092143 2.512428 2.518026 1.779270 0.000000 5.953758 3.653319 4.032767 5.622412 3.536487 6.380800 4.793716 5.464354 4.773073 3.502969 2.204813 2.190635 1.107436 7.603755 7.155357 2.731493 3.033172 6.461107 3.873407 4.350201 5.566490 6.017549 5.477313 4.681597 3.799443 4.354745 2.499205 2.504561 2.529689 0.000000 4.412149 3.142484 3.290748 5.175390 2.828244 5.519513 4.538183 4.405411 4.345124 2.770492 2.190255 2.184234 1.108059 6.818055 6.125022 2.770818 3.793275 6.182805 2.720359 4.514871 5.307495 4.996460 4.870199 4.659943 2.596065 3.802509 3.079992 2.535696 3.098090 1.784349 0.000000 4.951463 7.520417 4.475724 2.914326 5.095194 2.199171 3.791523 3.530139 4.265674 5.738063 6.461953 6.934491 7.368953 1.106115 2.690480 7.413196 8.540538 2.660752 5.476771 4.672497 3.567522 3.621111 4.404181 4.936791 6.176468 5.670537 6.466243 7.830638 6.907976 8.350012 7.650383 0.000000 3.856134 7.600258 4.150358 3.534967 5.073760 2.198437 3.994776 2.802762 4.765263 5.120386 6.524862 6.542620 7.116924 1.106221 2.792129 7.581849 8.877504 3.806030 5.248933 5.060852 3.645422 2.522492 4.942928 5.660782 5.308663 4.948361 6.744984 7.276874 6.734925 8.179493 7.207939 1.787172 0.000000 4.595218 7.427333 3.572451 2.772761 4.661803 2.224370 2.832462 2.818087 4.272640 4.521647 5.889468 5.750770 6.499405 1.105231 3.491465 7.118487 8.228611 2.877318 5.201225 3.759758 2.194632 2.508206 4.792229 4.926045 5.065359 4.201599 5.836540 6.535544 5.671012 7.466075 6.853891 1.786722 1.787326 0.000000 2.957219 4.572478 3.637259 2.944726 3.210420 2.218715 4.104356 2.874300 2.742287 4.975487 4.655473 5.971333 5.662681 3.489379 1.101412 5.012230 6.381796 3.540972 2.850323 4.892211 4.741616 3.816637 2.122436 3.750174 4.972300 5.590945 5.214861 6.886947 6.391213 6.650812 5.537253 3.758552 3.761092 4.387905 0.000000 3.114851 6.270563 4.320563 3.559144 4.484761 2.192312 4.614880 3.015433 4.049527 5.549780 6.025884 6.826379 6.857324 2.670311 1.104301 6.628134 8.013708 3.974561 4.239607 5.602521 4.868217 3.522731 3.671171 5.067899 5.505213 5.867863 6.503822 7.660056 7.223329 7.917919 6.729638 2.888660 2.503576 3.736168 1.773813 0.000000 4.311991 5.909832 4.422655 2.806232 4.258692 2.181763 4.255964 3.586130 3.230362 5.898199 5.671883 6.932921 6.827541 2.802094 1.106736 6.147347 7.341383 2.829607 4.285370 5.037139 4.673487 4.298883 2.726538 4.015917 6.131936 6.290461 5.929180 7.917567 7.114388 7.788033 6.920787 2.535699 3.257029 3.782160 1.791038 1.790354 0.000000 7.391517 3.027518 5.409143 5.449178 4.125248 6.675757 5.474113 6.640173 4.138167 5.963668 3.014143 5.191856 4.041602 7.997923 6.998040 2.156655 1.108300 5.807907 4.564541 4.831308 6.510060 7.546637 4.448468 3.363930 6.479424 6.851564 2.731154 6.005638 5.036608 3.826845 4.636811 8.290104 8.846384 8.093988 6.410354 8.024451 7.122331 0.000000 7.338647 3.258906 5.313585 6.049506 4.257754 7.149905 5.653831 6.717586 4.857188 5.392730 2.763993 4.276760 3.060259 8.468121 7.674799 2.189220 1.104935 6.618830 4.654057 4.979755 6.610068 7.496493 5.362873 4.306635 5.830145 6.277690 2.623181 4.844957 4.207526 2.439861 3.672918 8.961407 9.227082 8.441451 7.075792 8.616663 8.021690 1.779109 0.000000 7.549351 2.587683 6.086150 6.566027 4.710673 7.538520 6.560982 7.259412 5.123093 6.408249 3.525378 5.553927 4.113232 8.986897 7.703433 2.172214 1.101337 7.112850 4.781876 6.065892 7.618478 8.187886 5.259598 4.640032 6.655754 7.415491 3.726334 6.168472 5.692960 3.731433 4.347068 9.388400 9.700039 9.171816 6.923149 8.624378 7.978912 1.792539 1.808989 0.000000 C15H23BrO 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 0 276.0638999999998 AuxInfo=1/0/N:17,14,15,12,13,10,9,7,16,4,11,5,8,6,3,1,2/E:(2,3)/CRV:9.3,17.1/rA:40BrO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s4s5;s3;s5;s10;s11s12;s6;s6;s2s11;s16;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5237394 0.2709389 0.2525607 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= 10878 NPrTT= 53386 LenC2= 10298 LenP2D= 34190. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 9.67D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 214 214 214 214 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -672.699258306056 -672.731725323415 -0.032467017359 -673.005157229309 -0.273431905895 -673.021826627277 -0.016669397968 -673.096852220853 -0.075025593576 -673.099426724446 -0.002574503592 -673.099574383895 -0.000147659449 -673.099613756155 -0.000039372260 -673.099614999581 -0.000001243426 -673.099615118793 -0.000000119212 -673.099615124668 -0.000000005875 -673.099615125246 -0.000000000578 -673.099615125263 -0.000000000017 -673.099615125290 -0.000000000027 -673.099615125 14 6.606465257531e+02 -4.162370706326e+03 1.526649395332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086903. IVT= 162865 IEndB= 162865 NGot= 402653184 MDV= 122746289 LenX= 122746289 LenY= 122698759 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652563 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284935773. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 1.78D+02 3.34D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 2.71D+01 8.29D-01. 120 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 4.59D-02 3.33D-02. 120 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 1.36D-05 2.06D-04. 57 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 9.51D-10 2.80D-06. 3 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 6.23D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.234 1.265 164.587 3.868 4.814 159.581 261.157 15.618 287.196 14.716 34.117 293.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3564.900S 2018-04-15T16:31:22.000+02:00 -18.75424 -9.98821 -9.94887 -9.92218 -9.91912 -9.91179 -9.90508 -9.90394 -9.90180 -9.89925 -9.89899 -9.89846 -9.89353 -9.88943 -9.88706 -9.87852 -0.94966 -0.81326 -0.75155 -0.72511 -0.70589 -0.69847 -0.67192 -0.64516 -0.63347 -0.61123 -0.59427 -0.56659 -0.53385 -0.52952 -0.48286 -0.47288 -0.46404 -0.43666 -0.43060 -0.41095 -0.40878 -0.40442 -0.39990 -0.38690 -0.38029 -0.37355 -0.36541 -0.35853 -0.35332 -0.34534 -0.33409 -0.33096 -0.32429 -0.32291 -0.31434 -0.30564 -0.30343 -0.29850 -0.29707 -0.28703 -0.28055 -0.27168 -0.26587 -0.25959 -0.25675 -0.22953 -0.22683 -0.19732 -0.06389 -0.04480 0.04066 0.04233 0.05727 0.07057 0.07668 0.07947 0.08963 0.09829 0.10014 0.10622 0.11314 0.11841 0.12059 0.12608 0.12770 0.13428 0.13658 0.14256 0.14631 0.15145 0.15642 0.15904 0.16128 0.17297 0.17530 0.18034 0.18215 0.18485 0.19220 0.19785 0.20162 0.20420 0.20594 0.21176 0.21411 0.22454 0.22736 0.23737 0.24277 0.24637 0.25906 0.26581 0.27199 0.27538 0.28766 0.29327 0.29636 0.30591 0.32016 0.32544 0.33189 0.34262 0.35257 0.35386 0.35623 0.36936 0.37468 0.38570 0.39270 0.40787 0.41203 0.41598 0.41752 0.43243 0.43583 0.44686 0.45173 0.46208 0.46670 0.47745 0.48175 0.49336 0.49698 0.50524 0.51696 0.52206 0.52659 0.53819 0.55392 0.55979 0.57822 0.58452 0.60897 0.61019 0.64107 0.66123 0.68474 0.73656 0.74639 0.75783 0.77800 0.81123 0.82345 0.84897 0.86549 0.88215 0.88542 0.90604 0.92567 0.93921 0.95714 0.98514 0.98858 1.01439 1.03084 1.03643 1.05651 1.07162 1.07906 1.08994 1.09616 1.10254 1.13230 1.13803 1.14673 1.14876 1.16749 1.17435 1.18932 1.19271 1.20835 1.21820 1.23617 1.24443 1.26838 1.31587 1.33861 1.38027 1.41379 1.44053 1.44809 1.52677 1.58247 1.70624 7.53831 22.41653 22.49289 22.55665 22.58479 22.60610 22.61997 22.63000 22.66270 22.66826 22.67407 22.68707 22.69791 22.70632 22.72948 22.74776 41.54914 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 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049704 -0.203371 0.472799 -0.218414 -0.153673 0.514681 -0.668814 -0.768000 -0.510242 -0.516061 -0.206669 -0.408923 -0.438375 -0.791977 -0.788882 0.180901 -0.789524 0.239927 0.293729 0.236395 0.243248 0.312409 0.235464 0.205411 0.224242 0.201279 0.218363 0.208848 0.198924 0.199520 0.228844 0.220427 0.229912 0.221117 0.248486 0.233718 0.213036 0.240849 0.233650 0.256450 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 Br O C C C C C C C C C C C C C C C -0.049704 -0.203371 0.472799 0.021513 0.140056 0.514681 -0.189172 -0.455591 -0.069367 -0.090541 0.011694 -0.001151 -0.010011 -0.120520 -0.093642 0.180901 -0.058574 0.00000 5.64344886e-01 1.12225293e+00 1.57917726e+00 1.83234053e+02 1.26510135e+00 1.64587232e+02 3.86752026e+00 4.81404407e+00 1.59581141e+02 -15.5539 -10.9887 -0.0006 -0.0005 -0.0003 8.7173 39.4499 46.9722 61.9818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2435 46.8850 61.7860 89.6450 108.0779 125.6486 163.8771 188.3227 201.4626 216.1928 228.7016 239.8330 262.8375 278.5172 310.2173 318.4864 343.2670 374.1752 401.5417 425.1555 441.7109 455.4044 476.7657 499.6236 569.3231 571.0580 579.1813 605.8818 657.2169 714.2538 777.2593 792.5534 812.6483 839.0094 850.5848 869.6144 890.8346 912.5624 917.5885 927.4358 937.4863 944.8697 959.3904 967.1607 976.0462 987.6496 997.7161 1018.7229 1028.0867 1062.5552 1064.3393 1092.0891 1101.9997 1110.5405 1134.6488 1138.5735 1163.4585 1171.1579 1178.9669 1189.6154 1205.4746 1217.8219 1225.4522 1237.8415 1242.1619 1262.1337 1274.2076 1280.0548 1286.6597 1295.8877 1304.4496 1318.3822 1321.9039 1343.8267 1349.4231 1355.6104 1366.4145 1379.6419 1398.7944 1442.8735 1452.7111 1459.6582 1460.9641 1463.5979 1469.9219 1473.6179 1474.6154 1479.4347 1487.0204 1501.4865 1628.0201 2951.6658 2965.2696 2971.6222 2972.6527 2978.5235 2980.3861 2982.9082 2984.6601 3009.1834 3019.5486 3027.7480 3033.7729 3037.0688 3045.2421 3048.9015 3065.0034 3065.2244 3068.7026 3074.6457 3074.8865 3081.2011 3102.3454 3118.7712 5.1370 6.2642 3.2293 3.2759 1.3471 2.5859 3.6293 3.3460 3.4061 1.3950 2.3848 1.2292 3.6750 2.2139 2.5661 2.2287 2.7227 2.4687 2.8262 2.4581 2.3326 2.5341 2.3417 2.4185 3.4707 3.6510 2.8762 2.8222 3.6715 3.8953 3.1465 3.8627 2.6865 2.1557 2.3470 1.7459 2.4315 2.2129 2.2118 1.9698 2.3442 1.5730 1.6745 1.9127 1.6630 1.7099 1.3783 2.0087 1.8748 1.5933 1.5717 1.5806 2.5757 1.8952 1.8264 1.9257 1.5524 1.9856 1.6755 1.6715 1.9590 1.8132 1.7642 1.3803 1.5404 1.7443 1.5504 1.4397 1.3899 1.5912 1.7148 1.4247 1.4420 1.4362 1.5589 1.4972 1.2464 1.1934 1.1995 1.0672 1.0599 1.0562 1.0816 1.0564 1.0858 1.0853 1.0729 1.0613 1.0704 1.0706 8.0075 1.0818 1.0592 1.0354 1.0634 1.0384 1.0609 1.0427 1.0656 1.0595 1.0987 1.0847 1.0995 1.0875 1.1030 1.0894 1.0939 1.0990 1.1021 1.0978 1.1001 1.0949 1.0976 1.1007 0.0047 0.0081 0.0073 0.0155 0.0093 0.0241 0.0574 0.0699 0.0815 0.0384 0.0735 0.0417 0.1496 0.1012 0.1455 0.1332 0.1890 0.2036 0.2685 0.2618 0.2681 0.3096 0.3136 0.3557 0.6628 0.7015 0.5685 0.6104 0.9344 1.1708 1.1200 1.4296 1.0453 0.8941 1.0005 0.7779 1.1369 1.0858 1.0972 0.9983 1.2139 0.8274 0.9081 1.0541 0.9335 0.9827 0.8084 1.2282 1.1675 1.0599 1.0490 1.1107 1.8429 1.3772 1.3854 1.4708 1.2381 1.6046 1.3721 1.3937 1.6772 1.5844 1.5610 1.2461 1.4004 1.6372 1.4831 1.3899 1.3557 1.5744 1.7192 1.4590 1.4846 1.5281 1.6724 1.6210 1.3712 1.3384 1.3828 1.3090 1.3178 1.3259 1.3601 1.3333 1.3822 1.3886 1.3746 1.3685 1.3945 1.4221 12.5046 5.5532 5.4870 5.3870 5.5365 5.4279 5.5523 5.4662 5.5928 5.6524 5.9020 5.8588 5.9621 5.9100 6.0265 5.9664 6.0545 6.0839 6.1148 6.1146 6.1285 6.1246 6.2242 6.3078 4.6484 0.1404 0.2753 0.9597 1.1026 1.2192 0.3601 2.7553 2.8234 0.5089 0.8358 0.0781 0.3491 0.5289 2.5464 0.1400 1.2098 0.6620 0.3695 0.3293 1.8631 1.3937 0.3371 0.6320 5.3489 6.2791 1.5496 5.5624 4.2384 30.1102 4.7604 0.7648 4.6307 0.9083 8.1283 8.4814 6.7471 10.2623 11.2182 1.3072 7.9990 7.5761 1.5079 5.6300 7.0766 5.4225 0.2850 0.1781 3.3513 0.2375 1.9064 8.0632 3.9846 6.1998 3.6534 3.7127 14.2460 57.4641 10.7525 4.1107 6.0615 1.1386 5.7918 3.7363 8.7819 8.2797 56.5845 1.1555 0.7902 3.2869 2.0915 3.6979 5.3757 0.9235 2.0086 8.7889 67.6073 17.1198 17.2157 17.8873 13.2378 2.4551 11.8379 4.0803 8.1759 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