Gaussian 09 GINC-KIMIK2034 CBGUSER 000229882 EM64L-G09RevD.01 5-Jan-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 260.01989999999984 0 1 AuxInfo=1/0/N:13,15,10,12,8,14,7,6,11,9,5,1,2,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28BrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s3s8;s6;s4s9;s10s11;s7;s3s4;s2;s5;s7;s8;s10;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21050.inp" -scrdir="/scratch/" chk=000229882.chk nprocshared=4 mem=7GB #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 000229882 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 3 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 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 15 15 7 5 15 9 14 11 14 6 7 16 8 10 13 17 9 18 11 12 19 12 20 21 22 23 24 25 26 27 28 1.9945 1.4516 1.441 1.3902 1.4651 1.3886 1.4661 1.5142 1.543 1.1136 1.4191 1.3946 1.5111 1.1147 1.3743 1.0892 1.4277 1.4146 1.0912 1.3765 1.0859 1.1046 1.0978 1.098 1.0979 1.0976 1.0972 1.0935 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 11 2 2 2 6 6 7 5 5 8 1 1 1 5 5 13 6 6 9 3 3 8 6 6 12 4 4 9 10 10 11 7 7 7 21 21 22 3 3 3 4 4 24 2 2 2 26 26 27 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 14 14 6 7 16 7 16 16 8 10 10 5 13 17 13 17 17 9 18 18 8 11 11 12 19 19 9 12 12 11 20 20 21 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 114.0849 106.0154 106.0353 110.4875 101.8224 108.8317 112.0194 111.679 111.541 118.463 119.7979 121.7362 107.9436 109.4465 105.2044 112.4673 110.1583 111.3069 116.0571 120.8093 123.1322 127.975 109.8799 122.145 121.9241 120.0535 118.0174 109.9204 128.0424 122.037 116.1005 121.5678 122.331 109.7758 112.9579 112.0486 106.9478 107.6507 107.1897 108.1415 107.9187 107.8843 107.8622 107.8264 116.9285 102.367 110.4499 110.6465 110.9124 110.7713 111.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 5 14 14 9 9 9 14 14 11 11 11 2 2 7 7 16 16 2 2 2 6 6 6 16 16 16 5 5 10 10 5 5 8 8 1 1 1 5 5 5 17 17 17 6 6 18 18 3 3 8 8 6 6 19 19 4 4 9 9 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 15 15 15 9 9 14 14 14 11 11 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 6 7 16 26 27 28 8 11 4 24 25 9 12 3 24 25 8 10 8 10 8 10 1 13 17 1 13 17 1 13 17 9 18 9 18 12 19 12 19 21 22 23 21 22 23 21 22 23 3 11 3 11 4 12 4 12 11 20 11 20 10 20 10 20 74.1301 -166.7185 -48.8316 -178.6549 63.1966 -60.5817 179.5288 -0.5587 0.8543 -115.5802 117.2287 0.4919 -179.6839 -0.8293 115.642 -117.2412 31.4497 -149.1564 -81.32 98.0739 152.7378 -27.8682 -178.2767 60.8855 -63.9122 -60.2179 178.9442 54.1465 65.7995 -55.0383 -179.836 179.3487 -1.0753 -0.0329 179.5431 -179.2337 -0.0647 0.1398 179.3088 -176.735 -57.4783 63.7098 -56.7639 62.4928 -176.319 67.4008 -173.3426 -52.1544 179.8077 -0.0953 0.2425 -179.6604 0.0432 -179.7934 179.9618 0.1252 -0.1095 179.5748 -179.2948 0.3896 -179.8235 0.4948 -0.0186 -179.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 6200 LenP2D= 20988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.05D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00301 0.00377 0.00603 0.00725 0.01044 0.01456 0.01821 0.01963 0.02032 0.02042 0.02084 0.02162 0.02211 0.02264 0.04068 0.05172 0.05396 0.05646 0.05876 0.05955 0.07754 0.08548 0.09944 0.10015 0.10273 0.10569 0.11515 0.11763 0.13526 0.15053 0.15619 0.15719 0.16000 0.16003 0.16005 0.16051 0.16081 0.16331 0.17419 0.19211 0.21217 0.22395 0.23567 0.23876 0.24503 0.24844 0.25110 0.25835 0.26880 0.29780 0.31536 0.31714 0.32220 0.32620 0.33386 0.33531 0.33788 0.33899 0.33952 0.33980 0.34070 0.34351 0.34392 0.34686 0.34924 0.35307 0.35427 0.37899 0.38578 0.40671 0.41140 0.41659 0.44766 0.45349 0.47619 0.48861 0.49985 RFO step: Lambda=-4.18581018D-10. 1 2 0.00024311 0.00000008 0.00000018 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.87803 2.80116 2.77136 2.68248 2.80909 2.67933 2.81180 2.88033 2.92876 2.10331 2.69786 2.67256 2.88733 2.08279 2.63217 2.06662 2.67110 2.68798 2.07035 2.63724 2.06474 2.08754 2.08657 2.08385 2.09095 2.07977 2.08106 2.09796 2.09289 1.97305 1.83291 1.83148 1.94274 1.79947 1.91094 1.99889 1.91229 1.89552 2.07738 2.10412 2.10160 1.88597 1.89688 1.79656 1.99136 1.92527 1.95598 2.04386 2.11334 2.12570 2.22703 1.92328 2.13219 2.12753 2.08050 2.07493 1.92713 2.23081 2.12443 2.03654 2.12635 2.12029 1.89345 1.94072 1.93705 1.89217 1.90693 1.89283 1.87556 1.90352 1.90321 1.90175 1.90223 1.97503 1.84467 1.93803 1.94895 1.91285 1.91500 1.90355 1.14338 -2.98866 -0.97354 3.08541 1.01240 -1.11631 3.02987 -0.15125 0.23868 -1.82041 2.29816 0.14710 -3.03791 -0.23703 1.82319 -2.29715 0.87697 -2.25130 -1.15553 1.99939 2.99310 -0.13517 3.08802 0.97632 -1.24351 -1.08177 3.08971 0.86989 1.06187 -1.04983 3.01353 3.13253 -0.03393 -0.02236 3.09436 -3.13601 -0.01746 0.01909 3.13764 3.12535 -1.07854 1.03012 -1.05221 1.02709 3.13575 1.15166 -3.05223 -0.94357 3.10814 0.01037 -0.00840 -3.10617 0.00257 -3.09871 3.10717 0.00589 -0.00264 3.13877 -3.12126 0.02015 -3.10352 0.03825 -0.00976 3.13201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00009 0.00009 0.00037 0.00050 -0.00080 -0.00081 -0.00079 -0.00050 -0.00037 0.00080 0.00081 0.00079 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00012 -0.00002 0.00011 -0.00002 0.00000 -0.00012 0.00012 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00012 -0.00012 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00013 0.00013 0.00012 0.00039 0.00051 -0.00081 -0.00082 -0.00079 -0.00050 -0.00038 0.00080 0.00081 0.00079 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 0.00010 -0.00004 0.00011 -0.00003 -0.00001 -0.00012 0.00011 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00010 -0.00011 0.00003 0.00002 3.87804 2.80116 2.77136 2.68247 2.80909 2.67931 2.81180 2.88033 2.92876 2.10331 2.69786 2.67256 2.88732 2.08279 2.63217 2.06662 2.67109 2.68798 2.07035 2.63724 2.06474 2.08754 2.08657 2.08385 2.09093 2.07979 2.08106 2.09796 2.09289 1.97305 1.83299 1.83156 1.94275 1.79946 1.91094 1.99889 1.91229 1.89552 2.07738 2.10413 2.10160 1.88596 1.89688 1.79655 1.99137 1.92527 1.95599 2.04386 2.11334 2.12570 2.22702 1.92330 2.13219 2.12752 2.08051 2.07493 1.92714 2.23080 2.12442 2.03655 2.12635 2.12029 1.89346 1.94072 1.93704 1.89216 1.90692 1.89283 1.87560 1.90350 1.90320 1.90175 1.90223 1.97502 1.84467 1.93803 1.94896 1.91285 1.91499 1.90355 1.14340 -2.98865 -0.97353 3.08554 1.01253 -1.11618 3.03025 -0.15074 0.23787 -1.82123 2.29737 0.14660 -3.03829 -0.23623 1.82400 -2.29636 0.87698 -2.25132 -1.15551 1.99937 2.99312 -0.13519 3.08801 0.97631 -1.24353 -1.08178 3.08970 0.86986 1.06186 -1.04984 3.01351 3.13254 -0.03393 -0.02232 3.09440 -3.13599 -0.01743 0.01907 3.13763 3.12529 -1.07860 1.03006 -1.05227 1.02702 3.13568 1.15160 -3.05229 -0.94363 3.10824 0.01033 -0.00829 -3.10620 0.00256 -3.09883 3.10728 0.00589 -0.00266 3.13876 -3.12129 0.02013 -3.10362 0.03815 -0.00973 3.13203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001480 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.365566e-09 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 15 15 7 5 15 9 14 11 14 6 7 16 8 10 13 17 9 18 11 12 19 12 20 21 22 23 24 25 26 27 28 2.0522 1.4823 1.4665 1.4195 1.4865 1.4178 1.4879 1.5242 1.5498 1.113 1.4276 1.4143 1.5279 1.1022 1.3929 1.0936 1.4135 1.4224 1.0956 1.3956 1.0926 1.1047 1.1042 1.1027 1.1065 1.1006 1.1012 1.1102 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 11 2 2 2 6 6 7 5 5 8 1 1 1 5 5 13 6 6 9 3 3 8 6 6 12 4 4 9 10 10 11 7 7 7 21 21 22 3 3 3 4 4 24 2 2 2 26 26 27 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 14 14 6 7 16 7 16 16 8 10 10 5 13 17 13 17 17 9 18 18 8 11 11 12 19 19 9 12 12 11 20 20 21 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 113.0473 105.018 104.9362 111.3109 103.102 109.4887 114.5282 109.5661 108.6053 119.0252 120.5574 120.413 108.058 108.683 102.935 114.0967 110.3098 112.0695 117.1044 121.0857 121.7939 127.5996 110.1956 122.1655 121.8983 119.2039 118.885 110.4161 127.8161 121.7207 116.6852 121.8311 121.4837 108.4865 111.195 110.9845 108.4134 109.2589 108.4509 107.4615 109.0634 109.0458 108.9624 108.9897 113.1611 105.6917 111.0409 111.6665 109.5982 109.7214 109.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 5 5 5 14 14 9 9 9 14 14 11 11 11 2 2 7 7 16 16 2 2 2 6 6 6 16 16 16 5 5 10 10 5 5 8 8 1 1 1 5 5 5 17 17 17 6 6 18 18 3 3 8 8 6 6 19 19 4 4 9 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 15 15 15 9 9 14 14 14 11 11 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 6 7 16 26 27 28 8 11 4 24 25 9 12 3 24 25 8 10 8 10 8 10 1 13 17 1 13 17 1 13 17 9 18 9 18 12 19 12 19 21 22 23 21 22 23 21 22 23 3 11 3 11 4 12 4 12 11 20 11 20 10 20 10 65.5106 -171.2379 -55.7798 176.781 58.0063 -63.9597 173.5987 -8.6658 13.6751 -104.3016 131.6747 8.4282 -174.0593 -13.5809 104.4612 -131.6168 50.2468 -128.9899 -66.2067 114.5566 171.4921 -7.7446 176.9305 55.9389 -71.2477 -61.9809 177.0274 49.8408 60.8408 -60.1508 172.6625 179.4808 -1.944 -1.2814 177.2938 -179.6801 -1.0003 1.0938 179.7737 179.0693 -61.7958 59.0214 -60.2871 58.8479 179.6651 65.9853 -174.8797 -54.0625 178.0832 0.594 -0.4812 -177.9704 0.147 -177.5429 178.0276 0.3377 -0.1513 179.8384 -178.8352 1.1545 -177.8185 2.1918 -0.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.01989999999984 AuxInfo=1/0/N:13,15,10,12,8,14,7,6,11,9,5,1,2,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28BrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s3s8;s6;s4s9;s10s11;s7;s3s4;s2;s5;s7;s8;s10;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.127255 0.000000 6.190165 5.141290 0.000000 6.295610 6.269550 2.373554 0.000000 2.873108 1.451563 4.998780 5.643196 0.000000 3.217317 2.436889 3.709568 4.130186 1.514202 0.000000 1.994455 2.324977 5.614638 6.368305 1.542966 2.534847 0.000000 4.183455 2.791659 2.484530 3.608959 2.520889 1.419106 3.275880 0.000000 4.986437 4.135533 1.390235 2.305967 3.757034 2.369833 4.479466 1.374341 0.000000 3.340427 3.675873 4.130306 3.706302 2.517245 1.394603 3.428886 2.457807 2.756808 0.000000 5.066687 4.985575 2.306706 1.388625 4.272100 2.758114 5.050833 2.452555 1.427679 2.368332 0.000000 4.373138 4.843703 3.611359 2.485714 3.834660 2.456081 4.662229 2.889095 2.453136 1.414577 1.376480 0.000000 2.875453 2.807843 6.996939 7.851921 2.538977 3.881580 1.511145 4.620430 5.902081 4.749566 6.518196 6.067237 0.000000 6.913447 6.369987 1.465109 1.466137 6.027549 4.589494 6.677386 3.630177 2.281055 4.587944 2.280920 3.632516 8.129271 0.000000 5.288508 1.441048 5.427463 6.462173 2.427121 3.053698 3.664509 3.348037 4.493225 4.068535 5.253233 5.115710 4.041109 6.575490 0.000000 3.106076 2.095392 5.835338 6.173246 1.113591 2.186019 2.209657 3.419417 4.526559 2.679243 4.789811 4.077842 2.786175 6.738646 2.602265 0.000000 2.527135 2.598910 5.097444 6.149385 2.192852 2.751142 1.114658 2.998074 4.153564 3.813698 4.937629 4.838014 2.179479 6.245659 4.014049 3.129258 0.000000 4.596926 2.473022 2.831069 4.476181 2.727556 2.187118 3.289043 1.089178 2.170589 3.442080 3.456466 3.978127 4.438787 4.199703 3.127725 3.745003 2.797740 0.000000 3.134656 4.026802 5.220313 4.618034 2.718788 2.158690 3.543245 3.442592 3.847926 1.091216 3.354423 2.154523 4.663777 5.618110 4.390343 2.461163 4.188741 4.337710 0.000000 4.898345 5.801131 4.467820 2.818458 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81197 -18.81196 -18.76869 -10.01884 -9.96928 -9.96885 -9.96462 -9.95667 -9.93665 -9.91217 -9.91078 -9.90904 -9.90479 -9.88893 -1.04760 -0.96052 -0.95470 -0.79672 -0.76844 -0.71223 -0.69532 -0.68317 -0.65025 -0.62346 -0.58917 -0.56914 -0.55973 -0.52659 -0.48285 -0.47509 -0.47067 -0.45797 -0.44174 -0.42480 -0.40681 -0.40131 -0.39860 -0.38070 -0.37237 -0.36563 -0.35967 -0.35639 -0.32693 -0.32557 -0.32279 -0.32181 -0.31421 -0.30691 -0.27818 -0.26975 -0.23925 -0.23395 -0.22291 -0.21553 -0.18111 -0.04022 -0.03674 -0.02914 0.03164 0.03655 0.04599 0.05702 0.06067 0.06647 0.08116 0.09640 0.09760 0.10181 0.11836 0.12264 0.13207 0.14555 0.14592 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1.101247 3.662724 4.691592 4.041566 5.111009 6.699375 3.925811 4.821545 5.605415 8.188310 7.749310 0.000000 5.469924 2.133635 6.429562 6.884775 2.723366 3.410155 4.046776 4.262643 5.281283 3.890188 5.609881 5.037040 4.315968 7.403702 1.110194 2.473766 4.672682 4.432090 3.786757 5.697839 4.000114 4.177047 5.415426 8.187975 7.907464 1.807056 0.000000 5.645682 2.139312 4.849704 5.501900 2.778117 2.721436 4.181805 3.053162 3.874064 3.358857 4.357390 4.167536 4.913164 5.853113 1.107510 3.106990 4.429871 3.233973 3.751487 4.975308 4.584622 5.128826 5.937284 6.717674 6.251368 1.806226 1.806205 0.000000 0.6787261 0.2662905 0.2234408 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= 174 174 174 174 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 6194 LenP2D= 20858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.31D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -664.917970612361 -664.961195379221 -0.043224766860 -665.106096226609 -0.144900847387 -665.117192139912 -0.011095913303 -665.135862370202 -0.018670230290 -665.137067211267 -0.001204841065 -665.137120226498 -0.000053015231 -665.137128428058 -0.000008201560 -665.137129783904 -0.000001355846 -665.137129886998 -0.000000103094 -665.137129903405 -0.000000016407 -665.137129903839 -0.000000000434 -665.137129904005 -0.000000000166 -665.137129904033 -0.000000000028 -665.137129904 14 6.537775026521e+02 -3.501541083611e+03 1.205763739702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.97341486e-01 -9.46003405e-01 -2.05739618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000906172 0.014111000 0.008977574 -0.007171923 0.006628104 -0.009392450 0.001141464 -0.001284807 -0.016326831 0.014225232 0.002094155 0.009635311 0.002113589 0.003834362 -0.004802343 -0.007910066 -0.006066155 0.000601688 -0.000366393 -0.002342145 -0.007125354 -0.007289430 0.000083313 -0.002024968 0.004674565 0.002558517 0.018496955 0.002888151 -0.002272011 0.011434189 -0.010179208 -0.002049867 -0.015604927 -0.003475933 0.000562848 0.007513235 -0.013733852 -0.001131100 -0.005881167 0.006215257 0.000723002 -0.002661826 -0.001360133 0.000324242 -0.011626364 0.000428597 0.005616561 0.002157740 -0.000937193 -0.004076774 0.007206158 -0.000713512 -0.000715220 -0.002128198 -0.002449068 -0.000937001 0.000886349 0.002668170 0.000527752 0.003649840 0.002633047 0.000009729 -0.001120658 0.000809133 -0.001039117 0.005579773 -0.000291234 0.004224010 -0.000607794 0.007086717 0.000107228 -0.003273724 0.007074112 0.001557789 -0.003434796 0.001125204 -0.008781948 0.000045279 -0.003569543 -0.006902114 0.007440588 0.007270420 -0.005364352 0.002386724 0.018496955 0.006208108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.147048234504 -665.147063255226 -0.000015020722 -665.147063325712 -0.000000070485 -665.147063384226 -0.000000058514 -665.147063439793 -0.000000055567 -665.147063442659 -0.000000002866 -665.147063442899 -0.000000000240 -665.147063442940 -0.000000000041 -665.147063442918 0.000000000022 -665.147063443 9 6.531317989243e+02 -3.474816661887e+03 1.192770420143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815081 -18.814371 -18.772125 -10.021185 -9.974844 -9.974506 -9.968919 -9.962390 -9.939460 -9.921904 -9.920245 -9.918126 -9.914708 -9.893994 -1.032613 -0.948864 -0.939665 -0.795165 -0.760868 -0.710319 -0.694053 -0.680799 -0.647147 -0.622940 -0.592512 -0.571189 -0.557755 -0.525691 -0.478843 -0.470396 -0.466593 -0.455513 -0.440532 -0.420033 -0.405543 -0.400947 -0.395796 -0.382740 -0.369787 -0.364366 -0.359347 -0.355921 -0.330968 -0.328033 -0.323412 -0.316851 -0.311758 -0.306848 -0.279048 -0.273559 -0.238891 -0.234947 -0.227496 -0.215147 -0.189527 -0.055416 -0.046828 -0.037382 0.023057 0.035506 0.044072 0.052614 0.056550 0.062875 0.067334 0.089478 0.096282 0.099463 0.112495 0.122449 0.126449 0.135675 0.140486 0.149846 0.158147 0.165152 0.169736 0.172094 0.175819 0.181460 0.188674 0.200049 0.202147 0.209547 0.225685 0.231272 0.236809 0.242360 0.248890 0.261614 0.270169 0.277539 0.291788 0.297359 0.316106 0.318633 0.328164 0.334270 0.354142 0.358572 0.365725 0.376218 0.380334 0.380762 0.395719 0.400333 0.408086 0.417039 0.417602 0.440097 0.445019 0.450899 0.467216 0.481080 0.486146 0.505516 0.515513 0.519340 0.540490 0.581859 0.595707 0.609548 0.622545 0.638300 0.668616 0.717035 0.739018 0.751505 0.758040 0.797858 0.812330 0.820067 0.841158 0.851028 0.886173 0.902651 0.925305 0.929902 0.953612 0.967653 0.976251 1.026308 1.035571 1.052549 1.066831 1.075901 1.081500 1.102022 1.116625 1.125992 1.137389 1.158994 1.166819 1.205621 1.215916 1.263878 1.350565 1.374660 1.449102 1.718504 1.740251 1.755362 6.743942 22.283684 22.451640 22.491418 22.519778 22.548084 22.562582 22.612521 22.639463 22.654611 22.710574 22.774492 41.524463 41.529894 41.542618 29.116397 29.116388 29.118152 15.959595 15.953915 15.953742 15.958664 15.959226 15.958683 15.955014 15.954995 15.953740 15.955204 15.956220 2.305400 2.815421 2.451403 1.563400 1.116867 1.515162 1.665659 1.202006 1.544763 1.721362 1.718750 1.576528 1.684542 1.401995 1.664244 1.329736 1.424952 1.343421 1.467461 1.230137 1.275839 1.469490 1.126300 1.467719 1.217315 1.164342 1.459424 1.268206 1.500063 2.197221 1.208241 1.682517 2.244590 1.083464 1.429032 2.041421 0.803463 0.794768 1.456263 2.142208 1.920871 1.456511 1.531963 1.678567 2.091634 0.494423 1.306236 1.314760 0.770876 1.608455 2.018180 1.858432 1.167975 1.248359 1.266413 1.153123 1.611110 1.312505 1.286426 1.466806 1.275473 1.149707 1.164642 1.463147 1.606172 1.321294 1.795617 1.324322 1.627381 1.422762 1.153701 2.035413 1.044638 1.623630 1.449806 1.393578 1.693518 1.839129 1.557450 1.738367 1.974056 1.519838 1.525073 1.459351 1.632523 1.499600 2.055911 1.579691 2.230502 1.910695 1.568658 2.041362 1.698582 1.759636 2.108338 1.778417 1.691486 1.596151 1.844986 2.201304 1.680770 1.865908 1.949261 1.578622 1.756261 1.790993 2.540994 3.313642 2.310203 2.153489 2.104098 2.314884 2.396214 2.637625 2.438336 2.617312 2.519011 2.568002 2.791469 2.757671 2.905582 2.863546 2.961030 2.954988 2.774099 2.974181 2.781935 2.936293 2.891282 2.623136 2.753717 2.590374 2.578129 2.913341 2.790278 2.683365 2.742086 2.967658 2.683504 2.662358 2.842682 2.830396 2.911777 2.970921 2.934496 5.185497 5.347741 5.504094 3.197196 57.404583 57.394628 57.406507 57.394521 57.408885 57.403491 57.404290 57.380842 57.383812 57.401389 57.384748 105.845252 105.844619 105.839348 6.531317989243D+02 PT2872.200S Fri Jan 5 02:03:46 2018 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 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.022728 -0.294550 -0.252887 -0.247916 -0.140532 0.485020 -0.460980 -0.492084 0.188530 -0.406804 0.159127 -0.337461 -0.665940 -0.218913 -0.511718 0.228008 0.306311 0.293189 0.255546 0.255110 0.261237 0.233000 0.241002 0.239108 0.237844 0.232548 0.208043 0.228889 0.00000 -9.97451 -9.96892 -9.96239 -9.93946 -9.92190 -9.92024 -9.91813 -9.91471 -9.89399 -1.03261 -0.94886 -0.93966 -0.79516 -0.76087 -0.71032 -0.69405 -0.68080 -0.64715 -0.62294 -0.59251 -0.57119 -0.55775 -0.52569 -0.47884 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0.09666 0.07927 0.18173 0.08148 -0.07635 0.11818 -0.14714 -0.03491 0.26641 -0.10002 0.11344 -0.05865 0.16917 0.07460 0.10243 0.06965 -0.16433 -0.10171 0.02330 0.30749 0.14050 0.11615 0.04477 0.40890 -0.05282 -0.12942 -0.08282 0.24729 -0.02993 -0.25257 -0.00261 -0.08573 0.27474 0.58225 -0.19219 0.24762 0.00181 0.21990 -0.68991 -0.82936 0.49610 0.72058 -0.29184 -0.10980 -0.26280 -0.33216 -0.27180 1.23120 0.24538 -0.49803 -0.12351 -1.64216 0.66249 0.79891 -0.27855 0.66748 0.40528 -0.28072 0.42398 -0.26615 0.07243 0.11286 0.15542 -0.07764 0.18802 0.08953 0.13759 0.02675 -0.02902 -0.00509 -0.04805 -0.17987 -0.02424 -0.04436 0.04695 -0.00969 0.03410 0.00938 0.00336 0.01925 0.01709 -0.01803 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21354 0.76728 1.35274 1.14035 1.15936 0.54382 0.38220 0.38519 0.03670 0.03138 0.02998 1.13241 0.85937 0.94342 0.92493 1.30503 0.94841 1.15016 0.46702 0.17566 0.38554 1.13242 0.85925 0.95433 0.91018 0.95333 1.32269 1.12841 0.17092 0.46496 0.36961 1.13242 0.85925 0.95450 0.91008 1.04192 1.31126 1.05108 0.28343 0.45622 0.26041 1.17447 0.81389 0.73961 0.62737 0.89479 0.79784 0.84909 0.06968 0.01231 0.17966 1.17437 0.81399 0.75182 0.39573 0.89033 0.79223 0.91007 -0.16699 0.20847 -0.31161 1.17458 0.81393 0.73176 0.75573 0.91155 0.78166 0.82055 0.13128 0.13032 0.20163 1.17429 0.81403 0.74327 0.56797 0.89834 0.79715 0.94780 0.09727 0.23348 0.20817 1.17438 0.81391 0.77090 0.32445 0.90355 0.84932 0.81022 -0.06380 0.21072 0.00883 1.17438 0.81407 0.74962 0.56412 0.91009 0.77554 0.92738 0.11943 0.25304 0.13407 1.17439 0.81394 0.77248 0.32902 0.74566 0.85058 0.96434 -0.01160 0.20596 -0.00907 1.17432 0.81414 0.74695 0.53850 0.91281 0.79605 0.92543 0.04841 0.24412 0.12456 1.17423 0.81432 0.72630 0.68913 0.84157 0.93968 0.93519 0.10453 0.20549 0.21924 1.17462 0.81398 0.77722 0.62009 0.81171 1.00066 0.67980 0.06942 0.19745 0.05975 1.17437 0.81433 0.74863 0.66961 0.95345 0.72502 0.95133 0.19535 0.07121 0.20145 0.51346 0.26130 0.51313 0.18613 0.50876 0.21773 0.51492 0.24630 0.51092 0.23736 0.50354 0.23794 0.50849 0.26196 0.50869 0.25256 0.51401 0.25151 0.51467 0.24403 0.51367 0.25330 0.51253 0.28391 0.51128 0.26046 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 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.042544 -0.291951 -0.266099 -0.260576 -0.158713 0.541589 -0.453001 -0.481771 0.197513 -0.421736 0.164302 -0.325305 -0.649676 -0.204706 -0.504757 0.225245 0.300739 0.273507 0.238779 0.251721 0.258513 0.229551 0.238749 0.234480 0.241299 0.233029 0.203560 0.228260 0.00000 2.57107346e-01 -8.24208277e-01 -1.18594332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6535 -2.0949 -0.3014 2.2151 -89.9299 -99.0702 -97.1301 7.4764 -2.4014 -4.5656 5.4468 -3.6934 -1.7534 7.4764 -2.4014 -4.5656 125.7469 -86.4050 -20.6566 35.4304 -16.6510 -44.3084 29.9878 -23.1130 -22.9784 8.1616 -3586.4426 -1117.9069 -701.6653 203.6739 -36.3246 227.5184 -103.7938 140.5343 -124.1345 -824.0774 -759.9978 -306.6088 -82.1143 45.6308 51.1104 0 -665.1470634 5.11E-9 2.188E-6 4.0495843,-2.7459868,-1.3035975,5.5584852,-1.7853523,-3.3944299 C01[X(C11H13Br1O3)] 0.2571073 -0.8242083 -0.1185943 @ 0.000002011 0.000000485 0.000005029 -0.000001546 0.000000626 -0.000000091 -0.000000690 0.000005790 -0.000000089 0.000001242 0.000002805 -0.000000944 0.000002095 0.000000440 0.000000637 -0.000001209 -0.000002545 0.000001545 -0.000002429 -0.000001031 -0.000001580 0.000001302 0.000002248 0.000001211 -0.000000879 -0.000002243 -0.000003363 -0.000001943 -0.000001194 -0.000001605 0.000000886 -0.000003915 0.000004092 0.000001714 -0.000002274 -0.000002694 0.000002157 0.000002357 0.000002623 -0.000000022 -0.000005245 0.000001540 -0.000001426 0.000004398 -0.000004315 -0.000000285 -0.000001337 -0.000000087 0.000001151 0.000001909 0.000002334 -0.000000344 0.000002086 -0.000000089 0.000000785 -0.000003531 0.000000127 -0.000000666 -0.000005007 0.000000267 -0.000000743 0.000002977 0.000000106 0.000000623 0.000000024 0.000001170 0.000000862 0.000002351 0.000003267 0.000000078 -0.000000929 0.000001839 0.000000146 -0.000000807 -0.000000908 -0.000000862 0.000002283 -0.000004026 -0.000001383 -0.000000726 -0.000003125 -0.000000624 0.000000005 -0.000002871 260.01989999999984 AuxInfo=1/0/N:13,15,10,12,8,14,7,6,11,9,5,1,2,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28BrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s3s8;s6;s4s9;s10s11;s7;s3s4;s2;s5;s7;s8;s10;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000229882 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.01989999999984 0 1 AuxInfo=1/0/N:13,15,10,12,8,14,7,6,11,9,5,1,2,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28BrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s3s8;s6;s4s9;s10s11;s7;s3s4;s2;s5;s7;s8;s10;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21838.inp" -scrdir="/scratch/" chk=000229882-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 000229882 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 3 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 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| 0.000115 0.000038 0.051927 0.015434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.607547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.7673763891 177 407 177 55 55 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 28 28 28 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 0 260.01989999999984 AuxInfo=1/0/N:13,15,10,12,8,14,7,6,11,9,5,1,2,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28BrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s3s8;s6;s4s9;s10s11;s7;s3s4;s2;s5;s7;s8;s10;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.228120 0.000000 6.153838 5.346747 0.000000 6.525013 6.376303 2.398132 0.000000 2.930042 1.482310 5.063060 5.722007 0.000000 3.336592 2.482472 3.768522 4.199390 1.524205 0.000000 2.052164 2.375031 5.594041 6.504358 1.549834 2.585833 0.000000 4.114976 2.975555 2.523465 3.648005 2.544200 1.427644 3.210518 0.000000 5.001154 4.296014 1.419510 2.325167 3.803768 2.406305 4.485366 1.392883 0.000000 3.743416 3.639455 4.182758 3.761124 2.552484 1.414259 3.637441 2.466275 2.778410 0.000000 5.273749 5.057580 2.323425 1.417839 4.321022 2.796847 5.160433 2.456486 1.413483 2.398713 0.000000 4.757023 4.830549 3.646844 2.526709 3.872893 2.479795 4.854552 2.888788 2.453539 1.422417 1.395566 0.000000 2.924842 2.841217 7.003510 7.999843 2.582654 3.950570 1.527909 4.603017 5.937549 4.949291 6.640054 6.259092 0.000000 6.912088 6.562850 1.486504 1.487937 6.098676 4.654309 6.691350 3.670823 2.306134 4.642993 2.304718 3.673550 8.168443 0.000000 5.379213 1.466541 5.632330 6.409751 2.459692 3.010469 3.731427 3.535531 4.606314 3.808258 5.171056 4.867053 4.154755 6.731690 0.000000 3.061192 2.130004 5.915459 6.220707 1.113025 2.167558 2.177503 3.457461 4.571016 2.625862 4.805640 4.046243 2.826325 6.808835 2.687666 0.000000 2.537467 2.709051 5.018924 6.258275 2.191471 2.778940 1.102164 2.879112 4.115748 4.000718 5.019456 5.013008 2.194251 6.208690 4.116664 3.094610 0.000000 4.399867 2.770203 2.841888 4.501047 2.760674 2.201452 3.123896 1.093609 2.177434 3.461397 3.453340 3.981973 4.342504 4.219640 3.531206 3.827918 2.529029 0.000000 3.710145 3.919510 5.277425 4.680402 2.746985 2.170811 3.823384 3.452866 3.873842 1.095580 3.393351 2.174653 4.931175 5.678972 4.010210 2.356343 4.441892 4.360629 0.000000 5.404961 5.760802 4.498051 2.842025 4.755303 3.474627 5.743723 3.981371 3.448914 2.203736 2.175800 1.092615 7.099840 4.219387 5.681421 4.737388 5.991519 5.074469 2.528164 0.000000 3.921580 2.465380 7.071229 8.270120 2.816863 4.218365 2.150626 4.707607 6.095171 5.355793 6.929163 6.654366 1.104679 8.342851 3.716122 3.181866 2.554317 4.267093 5.423723 7.554000 0.000000 3.102727 3.234072 7.681821 8.417783 2.847362 4.286442 2.184853 5.201698 6.499895 5.044380 7.018570 6.426651 1.104165 8.758449 4.304818 2.640620 3.111122 5.112699 4.784557 7.150429 1.791665 0.000000 3.071838 3.841801 7.530220 8.619992 3.536361 4.761436 2.181115 5.272315 6.557646 5.758304 7.307937 7.000013 1.102725 8.694258 5.209122 3.828538 2.515981 4.931401 5.770175 7.839722 1.799974 1.790503 0.000000 6.955498 7.177253 2.123305 2.123261 6.589518 5.181956 6.967586 4.207206 2.931079 5.174181 2.929979 4.212083 8.461203 1.106484 7.518596 7.319310 6.411558 4.700349 6.181125 4.697300 8.726448 9.089048 8.866948 0.000000 7.941549 7.197580 2.118647 2.119182 6.893097 5.467690 7.582680 4.446060 3.123802 5.454179 3.121558 4.446785 9.023755 1.100567 7.206139 7.601218 7.090123 4.903281 6.477285 4.904639 9.106213 9.620625 9.589892 1.842141 0.000000 6.242528 2.058421 6.189060 7.196523 3.371912 3.988734 4.423065 4.276255 5.336705 4.874424 6.035739 5.867358 4.607855 7.372694 1.101248 3.662723 4.691592 4.041565 5.111009 6.699375 3.925811 4.821545 5.605415 8.188310 7.749310 0.000000 5.469925 2.133635 6.429563 6.884775 2.723367 3.410156 4.046777 4.262644 5.281283 3.890188 5.609881 5.037040 4.315969 7.403703 1.110195 2.473766 4.672683 4.432091 3.786757 5.697839 4.000114 4.177047 5.415426 8.187976 7.907464 1.807056 0.000000 5.645683 2.139312 4.849704 5.501900 2.778117 2.721436 4.181805 3.053163 3.874064 3.358857 4.357391 4.167536 4.913164 5.853113 1.107511 3.106990 4.429872 3.233973 3.751487 4.975308 4.584622 5.128826 5.937285 6.717674 6.251368 1.806226 1.806205 0.000000 C11H13BrO3 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 0 260.01989999999984 AuxInfo=1/0/N:13,15,10,12,8,14,7,6,11,9,5,1,2,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28BrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s3s8;s6;s4s9;s10s11;s7;s3s4;s2;s5;s7;s8;s10;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6787261 0.2662904 0.2234408 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= 6670 NPrTT= 33492 LenC2= 6194 LenP2D= 20858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.31D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -664.946319572306 -664.983198032346 -0.036878460040 -665.117835731583 -0.134637699238 -665.130372580939 -0.012536849355 -665.145791585328 -0.015419004389 -665.147004514035 -0.001212928707 -665.147070239309 -0.000065725274 -665.147078008222 -0.000007768913 -665.147079367495 -0.000001359273 -665.147079467894 -0.000000100399 -665.147079487527 -0.000000019633 -665.147079488109 -0.000000000581 -665.147079488253 -0.000000000145 -665.147079488256 -0.000000000003 -665.147079488 14 6.531317476818e+02 -3.474816484734e+03 1.192770281175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021177. IVT= 115009 IEndB= 115009 NGot= 939524096 MDV= 815322707 LenX= 815322707 LenY= 815290937 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126914611. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 7.71D-15 1.15D-09 XBig12= 2.88D+02 1.05D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.71D-15 1.15D-09 XBig12= 1.11D+02 2.07D+00. 84 vectors produced by pass 2 Test12= 7.71D-15 1.15D-09 XBig12= 6.13D-01 7.64D-02. 84 vectors produced by pass 3 Test12= 7.71D-15 1.15D-09 XBig12= 4.99D-04 1.85D-03. 60 vectors produced by pass 4 Test12= 7.71D-15 1.15D-09 XBig12= 6.20D-08 3.22D-05. 5 vectors produced by pass 5 Test12= 7.71D-15 1.15D-09 XBig12= 4.62D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.15D-09 XBig12= 1.13D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.388 17.138 130.896 7.503 -11.923 120.616 288.692 41.230 220.318 18.635 -48.833 249.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1538.800S Fri Jan 5 02:10:22 2018 -18.81509 -18.81436 -18.77213 -10.02118 -9.97485 -9.97451 -9.96892 -9.96239 -9.93946 -9.92191 -9.92024 -9.91813 -9.91471 -9.89399 -1.03261 -0.94886 -0.93967 -0.79516 -0.76087 -0.71032 -0.69405 -0.68080 -0.64715 -0.62294 -0.59251 -0.57119 -0.55776 -0.52569 -0.47884 -0.47039 -0.46659 -0.45551 -0.44053 -0.42003 -0.40555 -0.40095 -0.39580 -0.38274 -0.36979 -0.36437 -0.35935 -0.35592 -0.33097 -0.32803 -0.32341 -0.31685 -0.31176 -0.30685 -0.27905 -0.27356 -0.23889 -0.23495 -0.22750 -0.21515 -0.18953 -0.05542 -0.04683 -0.03739 0.02305 0.03547 0.04407 0.05260 0.05655 0.06288 0.06733 0.08947 0.09628 0.09946 0.11250 0.12242 0.12645 0.13567 0.14048 0.14984 0.15813 0.16515 0.16974 0.17210 0.17582 0.18145 0.18867 0.20006 0.20215 0.20956 0.22569 0.23128 0.23687 0.24234 0.24890 0.26163 0.27019 0.27754 0.29179 0.29737 0.31612 0.31867 0.32817 0.33429 0.35415 0.35860 0.36573 0.37623 0.38033 0.38076 0.39574 0.40036 0.40809 0.41705 0.41763 0.44013 0.44502 0.45087 0.46722 0.48105 0.48617 0.50553 0.51550 0.51936 0.54050 0.58181 0.59569 0.60955 0.62255 0.63835 0.66865 0.71703 0.73900 0.75151 0.75803 0.79787 0.81233 0.82008 0.84117 0.85102 0.88615 0.90265 0.92530 0.92990 0.95360 0.96765 0.97624 1.02631 1.03556 1.05254 1.06682 1.07591 1.08150 1.10204 1.11664 1.12600 1.13738 1.15902 1.16682 1.20562 1.21592 1.26387 1.35056 1.37468 1.44910 1.71849 1.74026 1.75534 6.74388 22.28368 22.45164 22.49142 22.51977 22.54808 22.56258 22.61252 22.63946 22.65461 22.71057 22.77449 41.52446 41.52989 41.54262 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 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.042614 -0.291868 -0.266099 -0.260604 -0.159122 0.541663 -0.452903 -0.481960 0.197537 -0.421728 0.164346 -0.325333 -0.649529 -0.204592 -0.504764 0.225364 0.300742 0.273610 0.238775 0.251741 0.258482 0.229529 0.238724 0.234429 0.241291 0.233038 0.203584 0.228261 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 Br O O O C C C C C C C C C C C -0.042614 -0.291868 -0.266099 -0.260604 0.066242 0.541663 -0.152160 -0.208350 0.197537 -0.182954 0.164346 -0.073592 0.077206 0.271128 0.160118 0.00000 -4.27959293e-01 7.20701073e-01 2.38861562e-01 1.75388273e+02 1.71380192e+01 1.30895678e+02 7.50302142e+00 -1.19234619e+01 1.20615944e+02 -5.2397 -1.5420 -0.0006 -0.0002 -0.0002 7.8774 26.5033 43.7940 56.7752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4688 43.7412 56.7500 90.4046 95.3397 127.2020 139.7253 183.9672 211.0137 227.4586 232.3633 244.0462 275.0626 318.9585 343.6145 370.7398 413.1416 448.7661 464.2221 547.3987 599.9790 614.1046 628.7850 676.7755 725.6475 759.4571 786.2711 813.2978 835.7892 875.7818 881.6560 903.9797 933.3031 940.5863 975.0954 1000.5579 1027.7151 1057.6547 1071.9368 1084.8749 1113.9578 1115.2806 1128.2411 1131.4279 1157.0173 1178.8787 1187.7146 1244.3277 1254.5531 1274.2280 1306.6148 1346.0746 1363.9556 1384.9026 1408.1386 1432.4733 1443.5589 1455.3297 1460.4072 1470.2484 1473.5719 1477.3400 1485.7035 1611.5119 1630.6005 2943.3254 2948.1549 2993.1823 3000.2944 3030.0141 3074.1320 3095.0523 3105.7010 3108.2212 3110.1029 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