Gaussian 09 GINC-KIMIK2078 CBGUSER 000271932 EM64L-G09RevD.01 15-Mar-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 171.95629999999994 0 1 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5955.inp" -scrdir="/scratch/" chk=000271932.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 000271932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 5 8 17 8 5 6 7 8 9 10 11 12 13 14 15 16 1.9612 1.3787 0.9948 1.2056 1.5347 1.5313 1.5313 1.5428 1.1061 1.1061 1.0993 1.0963 1.0992 1.0992 1.0993 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 11 11 12 4 4 4 14 14 15 2 2 3 2 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 17 6 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 112.8141 111.6121 111.614 109.0704 111.5247 106.3605 106.352 112.4502 106.8557 106.8585 111.5297 111.5308 107.3032 111.5759 112.323 111.2843 107.6259 106.7824 106.9529 111.2842 111.58 112.321 106.7756 106.9504 107.6329 119.3691 111.2672 129.3637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 2 2 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 4 4 4 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 4 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 -0.0055 179.9901 62.8004 -177.1809 -57.2226 -62.7531 57.2656 177.2239 -179.9717 -59.953 60.0053 172.3898 51.4349 -68.4487 -62.0074 177.0377 57.1541 53.5365 -67.4185 172.698 68.4904 -172.3539 -51.3885 -57.1114 62.0443 -176.9902 -172.6604 -53.5048 67.4607 0.0052 -179.9997 120.5121 -59.4929 -120.499 59.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2124 LenP2D= 7952. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 3.75D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00339 0.00351 0.00369 0.01971 0.04226 0.04559 0.04924 0.05350 0.05504 0.05566 0.05584 0.05710 0.05720 0.06441 0.13136 0.13268 0.15293 0.15701 0.16000 0.16000 0.16000 0.16004 0.16005 0.16033 0.16130 0.17345 0.23654 0.24640 0.26143 0.28174 0.29274 0.29434 0.32599 0.33035 0.33262 0.33756 0.33767 0.33830 0.33970 0.34094 0.34553 0.46641 0.48833 0.91971 RFO step: Lambda=-5.06979567D-08. 1 2 0.00081864 0.00000044 0.00000048 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.85326 2.65279 1.88327 2.35895 2.91800 2.94131 2.94178 2.91787 2.07658 2.07653 2.08381 2.08876 2.08377 2.08354 2.08383 2.08890 1.90573 1.95457 1.95493 1.90893 1.91838 1.86085 1.86139 1.96890 1.81774 1.81751 1.96230 1.96148 1.92569 1.91884 1.94382 1.91261 1.89470 1.90379 1.88941 1.91250 1.91901 1.94469 1.90338 1.88911 1.89444 2.12048 1.97926 2.18345 -0.00045 -3.14114 1.08322 3.13257 -0.96527 -1.08130 0.96805 -3.12979 -3.14107 -1.09172 1.09362 3.05609 0.95526 -1.13483 -1.04228 3.14008 1.04999 0.96876 -1.13207 3.06103 1.13762 -3.05376 -0.95258 -1.04699 1.04481 -3.13719 -3.05769 -0.96589 1.13529 -0.00514 3.13739 2.11152 -1.02914 -2.12255 1.01998 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00007 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00020 0.00013 0.00002 0.00003 0.00013 -0.00003 -0.00001 0.00015 0.00000 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00011 0.00013 -0.00013 -0.00011 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00007 -0.00009 -0.00007 0.00002 0.00025 0.00031 0.00014 0.00022 0.00029 0.00012 0.00026 0.00033 0.00016 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00005 -0.00006 -0.00003 0.00021 0.00030 0.00022 0.00031 0.00026 0.00035 0.00014 -0.00012 -0.00002 -0.00011 -0.00005 0.00003 -0.00009 0.00008 0.00003 0.00000 0.00006 0.00005 0.00000 0.00002 0.00004 0.00006 0.00039 0.00016 0.00004 -0.00001 -0.00001 -0.00021 0.00001 0.00015 -0.00030 -0.00008 0.00010 0.00023 -0.00015 0.00003 -0.00001 0.00007 0.00002 -0.00010 -0.00002 0.00004 0.00006 0.00000 -0.00006 0.00000 -0.00004 0.00016 -0.00014 -0.00002 -0.00003 0.00022 0.00148 0.00126 0.00132 0.00135 0.00113 0.00119 0.00132 0.00110 0.00116 -0.00053 -0.00058 -0.00059 -0.00037 -0.00042 -0.00043 -0.00048 -0.00053 -0.00054 0.00029 0.00027 0.00026 0.00006 0.00005 0.00003 0.00030 0.00029 0.00028 -0.00119 -0.00093 -0.00112 -0.00086 -0.00123 -0.00098 -0.00006 0.00002 0.00000 -0.00008 0.00007 0.00000 -0.00010 0.00023 0.00003 0.00000 0.00007 0.00008 0.00002 0.00004 0.00006 0.00009 0.00034 0.00016 0.00001 -0.00001 0.00002 -0.00019 -0.00001 0.00016 -0.00019 0.00005 -0.00003 0.00012 -0.00014 0.00003 -0.00004 0.00005 0.00005 -0.00009 0.00000 0.00002 0.00006 -0.00003 -0.00006 0.00002 0.00000 0.00018 -0.00007 -0.00010 -0.00010 0.00023 0.00173 0.00158 0.00147 0.00157 0.00142 0.00131 0.00158 0.00143 0.00132 -0.00043 -0.00049 -0.00050 -0.00029 -0.00035 -0.00036 -0.00039 -0.00045 -0.00046 0.00027 0.00024 0.00025 0.00004 0.00001 0.00003 0.00026 0.00023 0.00024 -0.00098 -0.00063 -0.00090 -0.00056 -0.00097 -0.00063 3.85320 2.65280 1.88327 2.35888 2.91807 2.94131 2.94168 2.91810 2.07661 2.07653 2.08388 2.08884 2.08378 2.08357 2.08389 2.08899 1.90608 1.95473 1.95494 1.90892 1.91840 1.86066 1.86138 1.96906 1.81755 1.81756 1.96227 1.96160 1.92555 1.91887 1.94378 1.91266 1.89476 1.90370 1.88940 1.91252 1.91906 1.94466 1.90332 1.88913 1.89444 2.12066 1.97918 2.18335 -0.00055 -3.14091 1.08495 3.13415 -0.96380 -1.07973 0.96947 -3.12848 -3.13949 -1.09029 1.09494 3.05565 0.95476 -1.13533 -1.04257 3.13972 1.04963 0.96837 -1.13252 3.06057 1.13789 -3.05352 -0.95233 -1.04695 1.04482 -3.13717 -3.05743 -0.96566 1.13554 -0.00611 3.13676 2.11062 -1.02970 -2.12352 1.01935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.003871 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 5 8 17 8 5 6 7 8 9 10 11 12 13 14 15 16 2.0391 1.4038 0.9966 1.2483 1.5441 1.5565 1.5567 1.5441 1.0989 1.0989 1.1027 1.1053 1.1027 1.1026 1.1027 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 11 11 12 4 4 4 14 14 15 2 2 3 2 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 17 6 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 109.1903 111.9888 112.0095 109.3735 109.9151 106.6189 106.6496 112.8094 104.1487 104.1355 112.4315 112.3847 110.3338 109.9416 111.3725 109.5844 108.5585 109.0791 108.2551 109.5783 109.9511 111.4224 109.0558 108.2381 108.5437 121.4945 113.4031 125.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 2 2 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 4 4 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 4 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 -0.0258 -179.9743 62.064 179.483 -55.3059 -61.9537 55.4653 -179.3236 -179.9702 -62.5512 62.6598 175.1009 54.7322 -65.0211 -59.7183 179.9131 60.1597 55.5058 -64.8628 175.3839 65.1808 -174.9677 -54.5789 -59.9882 59.8633 -179.7479 -175.1929 -55.3413 65.0475 -0.2944 179.7592 120.9811 -58.9652 -121.613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.95629999999994 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.510850 0.000000 5.381588 2.232605 0.000000 2.915528 2.413306 2.488564 0.000000 1.961179 2.549691 3.683228 1.534699 0.000000 3.325971 3.442090 3.022885 1.531268 2.535984 0.000000 3.325444 3.441876 3.022738 1.531281 2.536024 2.531844 0.000000 4.297511 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0.00000 -0.02918 0.03786 0.00008 -0.02980 -0.00082 0.04419 -0.00004 -0.09749 0.04651 -0.00003 0.00002 0.02498 -0.02930 -0.00003 0.00013 -0.13699 1.12189 -0.59983 0.00322 0.47977 0.52291 0.00000 0.02276 0.29875 -0.55669 0.12040 0.16301 -0.00074 -0.10904 -0.00021 -0.00040 0.00121 0.48391 0.63335 -0.06992 0.03357 -0.00041 0.00002 -0.03512 0.00155 -0.79478 -0.01144 0.00108 -0.06782 0.11851 0.33339 -0.08436 0.00057 0.06750 0.00011 0.01263 0.14556 0.02993 0.06975 0.00000 0.32433 -0.00494 -1.86006 -0.54941 0.03637 0.00339 -0.97039 0.45640 0.48829 0.24273 0.00056 0.00037 -0.46202 0.00000 -0.29644 0.00012 -0.02970 -0.39148 -0.23919 -0.26597 -0.00105 -0.08510 0.00003 -0.02320 -0.04357 -0.00151 0.00490 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 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21142 0.77119 0.95916 1.35125 1.35921 0.18709 0.54196 0.54953 0.02379 0.02992 0.02991 1.13231 0.85945 0.95037 0.87066 1.12290 1.16152 1.18401 0.33830 0.38771 0.41435 1.13245 0.85920 0.97482 0.82927 1.14542 1.14539 1.12053 0.25215 0.37442 0.36434 1.17434 0.81400 0.73373 0.45932 0.82075 0.88646 0.88706 0.06294 -0.02421 -0.03115 1.17442 0.81403 0.72279 0.84844 0.71953 0.93966 0.94679 0.06767 0.24044 0.25714 1.17421 0.81428 0.72381 0.70835 0.94431 0.85193 0.93046 0.22683 0.11599 0.21739 1.17421 0.81428 0.72378 0.70841 0.94261 0.93354 0.85052 0.22440 0.22354 0.11243 1.17464 0.81380 0.81145 0.21912 0.94158 0.75658 0.75025 0.12516 0.12466 0.13193 0.50789 0.19681 0.50791 0.19685 0.51005 0.24259 0.51357 0.26158 0.50905 0.24361 0.50904 0.24358 0.51005 0.24254 0.51355 0.26152 0.46976 0.14748 -1.2346 0.6954 0.5772 1.5300 -65.5521 -55.9828 -56.7772 -6.0849 -5.9867 -0.0343 -6.1147 3.4546 2.6601 -6.0849 -5.9867 -0.0343 -102.6070 -8.5498 3.2881 -35.6441 6.3101 10.2442 -33.0319 -2.9898 1.2084 -2.1773 -1255.1444 -302.3129 -300.6398 -92.5959 -101.4928 -37.7514 -31.3601 -50.3476 -32.0253 -251.1265 -260.6083 -100.5140 -1.0185 -21.6719 -15.0161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.658352 0.000000 5.467384 2.315130 0.000000 2.997217 2.465093 2.481764 0.000000 2.039056 2.619309 3.719687 1.544137 0.000000 3.403719 3.514055 3.004161 1.556473 2.570361 0.000000 3.402895 3.519835 3.000978 1.556723 2.570882 2.548857 0.000000 4.385756 1.403794 1.248304 1.544069 2.519988 2.486255 2.486953 0.000000 2.541790 2.585319 4.010872 2.210617 1.098877 3.539739 2.817626 2.813955 0.000000 2.541579 2.581811 4.012813 2.210019 1.098853 2.815135 3.539803 2.814141 1.803940 0.000000 4.411572 3.925670 2.702227 2.193013 3.519358 1.102702 2.784268 2.676415 4.376594 3.810445 0.000000 3.732749 3.488094 3.349505 2.213208 2.801125 1.105326 3.523154 2.778321 3.828814 2.595376 1.792637 0.000000 2.945865 4.426267 4.018839 2.188402 2.853831 1.102682 2.782436 3.455236 3.854204 3.197648 1.796321 1.789201 0.000000 2.946529 4.431402 4.015513 2.188453 2.855605 2.780943 1.102560 3.455499 3.202552 3.854638 3.127074 3.799216 2.558805 0.000000 4.411847 3.929615 2.697477 2.193367 3.519767 2.785677 1.102716 2.676060 3.811971 4.376469 2.565898 3.805391 3.131284 1.795973 0.000000 3.729448 3.499912 3.347222 2.214115 2.801426 3.523552 1.105399 2.781488 2.597870 3.829815 3.805228 4.391062 3.799911 1.788969 1.792541 0.000000 5.654883 0.996583 2.386696 3.325485 3.615859 4.254660 4.259649 1.970669 3.518064 3.515774 4.484753 4.170637 5.245289 5.249692 4.487985 4.181607 0.000000 2.9074481 0.6569889 0.6095139 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2122 LenP2D= 7927. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 4.10D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -359.098625932993 -359.093183880527 0.005442052466 -359.258785205362 -0.165601324835 -359.177820972777 0.080964232585 -359.307673700871 -0.129852728095 -359.327479137414 -0.019805436542 -359.327760063151 -0.000280925737 -359.327774762995 -0.000014699845 -359.327776006642 -0.000001243647 -359.327776122064 -0.000000115422 -359.327776133944 -0.000000011879 -359.327776134516 -0.000000000572 -359.327776134564 -0.000000000048 -359.327776134565 -0.000000000001 -359.327776135 14 3.491612735099e+02 -1.586660015308e+03 5.021653129665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13235415. IVT= 49175 IEndB= 49175 NGot= 402653184 MDV= 390350285 LenX= 390350285 LenY= 390340043 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.85712283e-01 2.73600937e-01 2.27098631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020561996 -0.002056996 -0.000821498 0.004306081 0.021994101 0.020614642 -0.046676381 -0.036428171 -0.036123429 -0.007455558 0.001694348 0.001410092 -0.017248174 0.011822039 0.009971379 0.002680234 -0.014098978 -0.002386695 0.003350160 -0.003647463 -0.013669680 0.038626746 0.023164083 0.023424712 0.002627897 -0.004055233 -0.000971887 0.002808407 -0.001493783 -0.003806122 -0.003537348 0.000381871 -0.002252853 -0.001656246 0.000861910 0.006167915 0.003599228 0.001758523 -0.001042346 0.003367636 -0.001045988 0.001973023 -0.003674410 -0.001978436 0.000304250 -0.001314963 0.006343974 0.000201370 -0.000365306 -0.003215798 -0.002992874 0.046676381 0.013991332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -359.335275981462 -359.335317082428 -0.000041100966 -359.335316286993 0.000000795435 -359.335317413695 -0.000001126703 -359.335317486680 -0.000000072985 -359.335317497620 -0.000000010940 -359.335317497882 -0.000000000262 -359.335317497914 -0.000000000032 -359.335317497916 -0.000000000002 -359.335317498 9 3.487711827450e+02 -1.575840957828e+03 4.969873623306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13234600. IVT= 49175 IEndB= 49175 NGot= 402653184 MDV= 390350285 LenX= 390350285 LenY= 390340043 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= 4950 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 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 -18.829201 -18.782335 -10.052410 -9.957542 -9.957341 -9.900245 -9.900143 -1.034097 -0.953205 -0.781559 -0.727253 -0.634706 -0.634325 -0.599667 -0.522696 -0.459142 -0.434407 -0.429808 -0.405070 -0.401570 -0.369361 -0.351085 -0.345563 -0.343771 -0.326329 -0.322455 -0.315826 -0.290545 -0.249756 -0.243339 -0.241518 -0.066972 -0.056669 0.020093 0.038911 0.041958 0.050227 0.090844 0.110847 0.113453 0.114243 0.129807 0.149187 0.161431 0.166776 0.171325 0.171942 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-0.00121 -0.22646 0.11412 0.32627 -0.17498 -0.05958 -0.15678 -0.00082 0.09169 0.19575 0.04553 0.08254 0.00222 0.38785 -0.01390 -1.82729 -0.10083 -0.19139 -1.03095 0.17784 0.49887 0.61145 0.29031 -0.00468 -0.40227 0.00755 -0.00100 -0.33017 0.00278 0.01464 0.36536 -0.25475 -0.26224 0.00187 -0.08717 0.01740 0.00114 -0.04376 -0.00575 0.00140 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 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21322 0.76884 0.95259 1.34678 1.35487 0.21018 0.55326 0.56074 0.02267 0.03080 0.03090 1.13238 0.85937 0.95528 0.88483 1.10513 1.15868 1.17951 0.32241 0.39717 0.42012 1.13254 0.85913 0.97786 0.85348 1.15123 1.12246 1.10037 0.28533 0.37737 0.36825 1.17439 0.81401 0.73209 0.48454 0.81394 0.87847 0.87940 0.05204 -0.00523 -0.01141 1.17449 0.81403 0.72807 0.84021 0.68969 0.93750 0.94657 0.09907 0.23086 0.24441 1.17425 0.81429 0.72437 0.71372 0.94340 0.83658 0.92693 0.21886 0.11413 0.21158 1.17425 0.81429 0.72432 0.71382 0.94163 0.92998 0.83525 0.21630 0.21773 0.11105 1.17473 0.81382 0.81191 0.24723 0.92666 0.74320 0.73751 0.11934 0.12278 0.13058 0.51029 0.19525 0.51029 0.19519 0.50829 0.24668 0.51021 0.27106 0.50736 0.24865 0.50743 0.24862 0.50826 0.24655 0.51016 0.27102 0.47055 0.14478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C H H H H H H H H H -0.044854 -0.414860 -0.228024 0.187758 -0.704903 -0.678117 -0.678620 0.172246 0.294460 0.294528 0.245031 0.218731 0.243991 0.243948 0.245197 0.218819 0.384670 0.00000 -5.46880626e-01 2.85965191e-01 2.39508223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3900 0.7269 0.6088 1.6826 -65.9142 -56.4444 -57.2356 -6.0144 -5.9491 -0.2295 -6.0495 3.4203 2.6291 -6.0144 -5.9491 -0.2295 -110.1573 -8.6201 3.4921 -36.2516 6.5085 10.3707 -33.7363 -3.5164 0.5224 -1.7184 -1312.8949 -309.6948 -307.9574 -96.5603 -105.8982 -35.8334 -34.0315 -50.0949 -34.4793 -262.7687 -272.7471 -102.7563 -1.8701 -21.0002 -14.0532 0 -359.3353175 8.456E-9 2.464E-5 -4.4976193,2.5429168,1.9547025,-4.47155,-4.4230441,-0.1706604 C01 [X(C5H9Br1O2)] -0.5468806 0.2859652 0.2395082 @ 0.000017363 0.000007998 -0.000007381 -0.000003689 -0.000011239 0.000006249 0.000043150 0.000006274 0.000010741 0.000076836 -0.000004624 -0.000041373 -0.000002860 -0.000027514 0.000009731 -0.000021538 0.000000253 -0.000016750 -0.000000013 -0.000018358 0.000041888 -0.000103325 0.000011936 -0.000007912 0.000014524 0.000002265 0.000010722 0.000014783 -0.000000981 -0.000002947 -0.000019544 -0.000008519 -0.000025741 -0.000003058 -0.000001691 0.000022570 -0.000003831 -0.000009645 -0.000017188 0.000006826 -0.000005086 -0.000004629 -0.000016920 -0.000000406 -0.000011896 -0.000006251 0.000037905 0.000002125 0.000007548 0.000021432 0.000031792 171.95629999999994 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271932 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.95629999999994 0 1 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13216.inp" -scrdir="/scratch/" chk=000271932-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 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 (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| 0.000298 0.000058 0.005277 0.001918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.521103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.7470857808 99 223 99 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.658352 0.000000 5.467385 2.315131 0.000000 2.997217 2.465093 2.481765 0.000000 2.039056 2.619309 3.719687 1.544136 0.000000 3.403719 3.514055 3.004161 1.556473 2.570361 0.000000 3.402895 3.519835 3.000978 1.556723 2.570883 2.548857 0.000000 4.385756 1.403794 1.248305 1.544069 2.519987 2.486255 2.486952 0.000000 2.541791 2.585319 4.010873 2.210618 1.098878 3.539739 2.817626 2.813954 0.000000 2.541579 2.581810 4.012813 2.210019 1.098853 2.815134 3.539803 2.814140 1.803940 0.000000 4.411573 3.925670 2.702227 2.193014 3.519358 1.102703 2.784268 2.676415 4.376595 3.810445 0.000000 3.732748 3.488095 3.349506 2.213208 2.801124 1.105325 3.523153 2.778321 3.828815 2.595375 1.792637 0.000000 2.945865 4.426268 4.018839 2.188402 2.853832 1.102682 2.782436 3.455237 3.854205 3.197648 1.796321 1.789200 0.000000 2.946529 4.431402 4.015513 2.188453 2.855606 2.780943 1.102560 3.455499 3.202553 3.854639 3.127074 3.799216 2.558805 0.000000 4.411847 3.929615 2.697478 2.193367 3.519767 2.785678 1.102716 2.676061 3.811971 4.376469 2.565898 3.805391 3.131284 1.795972 0.000000 3.729449 3.499911 3.347222 2.214115 2.801426 3.523552 1.105399 2.781488 2.597870 3.829815 3.805228 4.391062 3.799911 1.788969 1.792540 0.000000 5.654883 0.996583 2.386695 3.325485 3.615859 4.254660 4.259649 1.970669 3.518064 3.515774 4.484753 4.170637 5.245289 5.249692 4.487985 4.181606 0.000000 C5H9BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 2.9074483 0.6569888 0.6095138 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= 2145 NPrTT= 10476 LenC2= 2122 LenP2D= 7927. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 4.10D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -359.109595829450 -359.063738459715 0.045857369734 -359.236656787371 -0.172918327656 -359.104069151560 0.132587635811 -359.320339803983 -0.216270652423 -359.334916738933 -0.014576934950 -359.335247098620 -0.000330359688 -359.335285350172 -0.000038251551 -359.335290327880 -0.000004977709 -359.335290623886 -0.000000296005 -359.335290652281 -0.000000028395 -359.335290653202 -0.000000000921 -359.335290653303 -0.000000000101 -359.335290653300 0.000000000003 -359.335290653 14 3.487712521617e+02 -1.575841275010e+03 4.969876464140e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13234764. IVT= 49339 IEndB= 49339 NGot= 939524096 MDV= 927221033 LenX= 927221033 LenY= 927210791 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523823 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13229425. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 3.90D-15 1.85D-09 XBig12= 1.34D+02 5.54D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.90D-15 1.85D-09 XBig12= 5.28D+01 2.69D+00. 51 vectors produced by pass 2 Test12= 3.90D-15 1.85D-09 XBig12= 1.33D-01 6.13D-02. 51 vectors produced by pass 3 Test12= 3.90D-15 1.85D-09 XBig12= 7.50D-05 1.57D-03. 28 vectors produced by pass 4 Test12= 3.90D-15 1.85D-09 XBig12= 5.97D-09 1.20D-05. 4 vectors produced by pass 5 Test12= 3.90D-15 1.85D-09 XBig12= 6.57D-13 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.853 -4.588 68.335 0.043 0.003 54.989 172.243 -3.180 118.890 0.128 0.020 80.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT372.400S 2018-03-15T07:37:40.000+01:00 -18.82919 -18.78232 -10.05240 -9.95754 -9.95734 -9.90026 -9.90014 -1.03409 -0.95320 -0.78156 -0.72725 -0.63471 -0.63432 -0.59966 -0.52269 -0.45914 -0.43440 -0.42980 -0.40507 -0.40157 -0.36936 -0.35108 -0.34555 -0.34377 -0.32632 -0.32245 -0.31582 -0.29054 -0.24975 -0.24333 -0.24151 -0.06697 -0.05666 0.02010 0.03894 0.04199 0.05023 0.09084 0.11085 0.11346 0.11425 0.12981 0.14918 0.16143 0.16679 0.17133 0.17193 0.20379 0.22255 0.22294 0.23242 0.26815 0.27315 0.29064 0.31430 0.33331 0.34325 0.35964 0.36804 0.38014 0.39072 0.40263 0.45575 0.46439 0.47666 0.47682 0.50295 0.51001 0.52266 0.60681 0.63626 0.65707 0.72074 0.78342 0.79423 0.83501 0.90228 0.94766 0.94865 1.00223 1.04571 1.07243 1.09578 1.12175 1.12938 1.14694 1.22382 1.24813 1.31180 1.58006 1.69388 6.68828 22.37481 22.52890 22.61568 22.61714 22.63841 41.43191 41.52978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C H H H H H H H H H -0.044821 -0.414903 -0.228051 0.187852 -0.704875 -0.678256 -0.678689 0.172274 0.294454 0.294525 0.245059 0.218766 0.244019 0.243961 0.245199 0.218820 0.384665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br O O C C C C C -0.044821 -0.030238 -0.228051 0.187852 -0.115896 0.029588 0.029292 0.172274 0.00000 -4.96950126e-01 4.37294048e-01 1.69598518e-03 1.01853097e+02 -4.58755349e+00 6.83348555e+01 4.25747580e-02 3.04847904e-03 5.49889354e+01 -20.5060 -4.5563 0.0008 0.0009 0.0010 3.3794 13.3134 89.1672 147.9932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7570 89.1188 147.9904 197.0807 201.9984 257.1895 258.7832 321.9816 329.5658 349.1992 452.8588 562.7123 622.7139 637.5507 700.6555 726.5597 849.0555 852.1927 947.7535 973.1486 1012.3073 1044.4157 1062.0004 1160.5208 1237.4398 1238.8787 1251.1402 1286.7891 1374.8250 1393.7236 1435.0491 1464.6517 1466.8726 1481.8982 1489.3152 1657.6026 2992.3108 2993.9154 3070.6666 3090.0193 3094.2435 3109.2824 3112.8661 3159.0129 3501.0495 6.4467 3.0870 5.8551 8.5861 1.3887 1.0256 1.8055 3.8564 2.9450 2.0505 4.1656 3.9517 1.2386 5.2499 3.9561 4.5599 2.4238 1.5332 1.4693 2.0786 1.2741 2.5922 1.3983 1.6302 2.8074 1.9394 1.3590 2.3396 1.1736 1.1847 1.0989 1.0463 1.0484 1.0569 1.0630 8.7962 1.0352 1.0360 1.0567 1.0997 1.0987 1.1014 1.1006 1.1110 1.0638 0.0013 0.0144 0.0756 0.1965 0.0334 0.0400 0.0712 0.2356 0.1885 0.1473 0.5033 0.7372 0.2830 1.2573 1.1443 1.4182 1.0295 0.6560 0.7776 1.1598 0.7693 1.6659 0.9292 1.2936 2.5328 1.7538 1.2534 2.2825 1.3070 1.3558 1.3334 1.3225 1.3292 1.3675 1.3891 14.2399 5.4610 5.4712 5.8703 6.1866 6.1978 6.2737 6.2835 6.5322 7.6826 2.6565 1.2060 1.1760 1.5367 0.0023 0.4695 0.0067 2.9005 1.7458 2.1902 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