Gaussian 09 GINC-KIMIK2033 CBGUSER 000228842 EM64L-G09RevD.01 6-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 232.00979999999987 0 1 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6964.inp" -scrdir="/scratch/" chk=000228842.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 000228842 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 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 7 9 11 9 5 6 14 15 7 16 17 8 18 19 9 20 10 21 22 23 24 25 12 13 26 27 28 29 30 31 32 1.9721 1.3674 1.4855 1.2062 1.5358 1.5342 1.1073 1.1085 1.5248 1.1127 1.11 1.5353 1.1071 1.1078 1.5183 1.1184 1.5268 1.1076 1.1079 1.0962 1.0959 1.096 1.5175 1.5184 1.1126 1.0955 1.1005 1.0978 1.0959 1.0975 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 9 6 6 6 10 10 21 2 2 3 8 8 8 23 23 24 2 2 2 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 9 20 9 20 20 10 21 22 21 22 22 3 7 7 23 24 25 24 25 25 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.3708 110.9687 110.2092 109.9772 109.8815 109.6765 106.0075 111.1898 110.0102 109.8406 110.0054 109.9928 105.6565 111.3629 110.1334 109.9618 109.7727 109.7103 105.7467 110.8088 106.0934 105.7841 111.6482 111.6025 110.606 111.6112 109.9488 109.8658 109.7066 109.6732 105.8737 123.1385 107.7248 129.1305 111.6341 111.1727 111.6926 107.3493 107.3635 107.3926 107.7007 102.3257 106.9053 114.3722 112.0038 112.6614 111.7054 111.037 111.6869 107.5243 107.6826 106.9695 111.2863 111.3804 111.4251 108.1022 107.7498 106.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 9 9 9 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 5 5 20 20 6 6 6 21 21 21 22 22 22 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 9 9 11 11 11 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 7 12 13 26 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 9 20 1 9 20 1 9 20 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4.1853 -176.6492 77.4654 -161.6623 -43.0685 178.4623 -59.4195 56.4761 56.5136 178.6318 -65.4726 -60.0047 62.1135 178.0091 179.9786 -57.9965 58.1509 -57.8817 64.1433 -179.7094 58.2695 -179.7056 -63.5582 -171.91 70.0629 -54.2989 65.9691 -52.0581 -176.4199 -50.0122 -168.0393 67.5989 179.9079 57.9268 -58.211 57.6744 -64.3066 179.5556 -58.1186 179.9003 63.7625 103.827 -77.0738 -135.3552 43.744 -10.4367 168.6624 60.0749 179.9187 -60.143 -177.8045 -57.9608 61.9775 -61.9172 57.9265 177.8648 172.2124 -67.7659 51.5401 59.2214 179.243 -61.4509 -70.517 49.5047 168.8108 -178.7284 60.5651 -58.4401 -62.5827 176.7109 57.7057 66.8288 -53.8776 -172.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 32446 LenC2= 6073 LenP2D= 19741. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.20D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00299 0.00310 0.00363 0.00411 0.00449 0.00514 0.00531 0.00612 0.02199 0.03452 0.03504 0.03568 0.03652 0.04066 0.04220 0.04463 0.04747 0.04790 0.04821 0.04879 0.05205 0.05490 0.05553 0.05581 0.05673 0.05754 0.05790 0.05882 0.07889 0.08048 0.08161 0.08358 0.08362 0.10977 0.11884 0.12087 0.12221 0.12230 0.14397 0.15108 0.15997 0.16000 0.16000 0.16000 0.16004 0.16045 0.16073 0.16216 0.17539 0.17733 0.19256 0.21372 0.21905 0.21936 0.22427 0.22671 0.24398 0.24792 0.25466 0.28803 0.28947 0.29150 0.29718 0.30160 0.30396 0.30723 0.31204 0.31950 0.32314 0.32431 0.32617 0.32771 0.32821 0.32838 0.32858 0.32893 0.32928 0.33640 0.33825 0.33955 0.33994 0.34101 0.34120 0.34138 0.34188 0.34511 0.34808 0.48931 0.92411 RFO step: Lambda=-2.98369142D-07. 1 2 3 0.00250768 0.00000319 0.00000000 0.00000658 0.00000630 0.00000630 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.88975 2.62405 2.86386 2.36769 2.93197 2.92223 2.09737 2.09358 2.88965 2.08806 2.08920 2.92074 2.09750 2.09643 2.88481 2.08010 2.91810 2.09595 2.09566 2.09071 2.08893 2.09082 2.90000 2.88957 2.09036 2.08898 2.08398 2.08643 2.08812 2.08511 2.08619 2.04207 1.95154 1.91741 1.91363 1.90747 1.90371 1.86813 1.95003 1.91392 1.91271 1.90254 1.90053 1.88282 1.97132 1.91078 1.90623 1.90750 1.90707 1.85748 1.91911 1.84598 1.79553 1.98265 1.98177 1.92452 1.96794 1.90699 1.90507 1.91218 1.91212 1.85616 2.17432 1.92217 2.18645 1.93652 1.94599 1.93746 1.88140 1.87817 1.88154 1.89274 1.83523 1.86186 1.99589 1.92282 1.94761 1.91531 1.93637 1.92923 1.88763 1.89256 1.90171 1.91565 1.93726 1.93201 1.89226 1.89213 1.89345 0.08260 -3.08170 1.42231 -2.71879 -0.64841 3.11662 -1.05513 1.00855 0.99556 3.10699 -1.11252 -1.05286 1.05857 3.12225 3.13567 -1.01775 1.00971 -1.02073 1.10904 3.13650 1.01623 -3.13719 -1.10973 -3.03481 1.18365 -1.03403 1.13033 -0.93439 3.13111 -0.91966 -2.98438 1.08112 -3.13729 1.01514 -1.00797 1.01428 -1.11647 -3.13959 -1.01181 3.14062 1.11751 1.59186 -1.57263 -2.58493 0.53376 -0.33768 2.78101 1.04088 3.13825 -1.04674 -3.11447 -1.01710 1.08109 -1.08445 1.01292 3.11111 3.11402 -1.08424 1.02744 1.07261 -3.12565 -1.01396 -1.13742 0.94751 3.05919 3.11940 1.02793 -1.07579 -1.08959 3.10213 0.99841 1.10754 -0.98392 -3.08764 -0.00007 -0.00012 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00013 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00010 0.00008 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00008 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00007 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00032 -0.00011 -0.00001 -0.00009 0.00010 0.00003 -0.00001 -0.00006 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00009 0.00004 -0.00004 -0.00002 0.00006 -0.00006 0.00001 0.00001 -0.00003 0.00049 0.00010 -0.00002 -0.00004 -0.00007 -0.00001 0.00004 0.00017 -0.00002 -0.00015 0.00022 -0.00006 -0.00017 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00016 -0.00006 0.00038 -0.00026 0.00008 0.00006 0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00008 0.00006 -0.00002 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0.00006 0.00007 -0.00026 0.00009 0.00005 -0.00001 0.00005 0.00013 0.00000 0.00000 0.00009 -0.00010 0.00003 0.00014 -0.00015 -0.00004 0.00004 -0.00003 -0.00028 -0.00010 0.00014 0.00012 0.00019 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00010 -0.00029 -0.00011 -0.00005 0.00022 0.00009 -0.00003 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00020 0.00009 -0.00028 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00015 0.00018 0.00020 -0.00002 -0.00015 -0.00002 -0.00005 -0.00002 0.00010 -0.00012 0.00011 -0.00002 0.00011 -0.00015 0.00011 0.00001 -0.00001 -0.00007 -0.00002 0.00021 -0.00090 -0.00090 -0.00075 -0.00020 -0.00031 -0.00034 -0.00027 -0.00038 -0.00042 -0.00023 -0.00034 -0.00038 -0.00086 -0.00088 -0.00088 -0.00069 -0.00071 -0.00070 -0.00072 -0.00074 -0.00074 -0.00066 -0.00033 -0.00060 -0.00043 -0.00010 -0.00037 -0.00054 -0.00021 -0.00048 -0.00038 -0.00040 -0.00040 -0.00033 -0.00036 -0.00036 -0.00034 -0.00036 -0.00036 -0.00039 -0.00015 -0.00049 -0.00026 -0.00015 0.00008 -0.00031 -0.00034 -0.00033 -0.00031 -0.00033 -0.00033 -0.00026 -0.00029 -0.00028 0.00061 0.00042 0.00044 0.00050 0.00030 0.00033 0.00067 0.00048 0.00050 0.00140 0.00142 0.00153 0.00132 0.00134 0.00145 0.00107 0.00109 0.00121 -0.00010 -0.00047 -0.00011 -0.00009 0.00014 -0.00008 0.00003 0.00000 -0.00014 0.00000 0.00001 0.00004 0.00001 0.00001 0.00035 0.00000 -0.00007 0.00002 0.00001 0.00004 0.00005 0.00003 -0.00035 0.00013 0.00001 -0.00003 0.00012 0.00007 0.00001 0.00001 0.00006 0.00040 0.00014 0.00012 -0.00019 -0.00011 0.00003 0.00001 -0.00011 -0.00012 -0.00002 0.00034 0.00013 -0.00022 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00009 -0.00045 -0.00017 0.00033 -0.00004 0.00016 0.00003 0.00001 -0.00005 0.00002 0.00002 -0.00003 0.00023 0.00010 -0.00034 0.00001 0.00005 0.00006 -0.00006 -0.00002 -0.00004 -0.00051 0.00028 0.00020 0.00011 -0.00011 0.00004 0.00002 0.00004 0.00023 -0.00023 0.00012 -0.00019 0.00031 -0.00010 0.00009 -0.00007 -0.00007 -0.00017 -0.00010 -0.00063 -0.00258 -0.00257 -0.00228 -0.00089 -0.00062 -0.00096 -0.00093 -0.00066 -0.00100 -0.00090 -0.00063 -0.00097 -0.00086 -0.00084 -0.00084 -0.00069 -0.00067 -0.00067 -0.00072 -0.00070 -0.00071 0.00033 0.00062 0.00015 0.00032 0.00062 0.00014 0.00032 0.00061 0.00014 -0.00034 -0.00040 -0.00034 -0.00036 -0.00042 -0.00036 -0.00032 -0.00038 -0.00032 -0.00096 -0.00149 -0.00096 -0.00149 -0.00060 -0.00113 -0.00032 -0.00036 -0.00035 -0.00027 -0.00031 -0.00030 -0.00029 -0.00033 -0.00031 0.00123 0.00100 0.00093 0.00117 0.00093 0.00087 0.00112 0.00088 0.00082 0.00141 0.00135 0.00158 0.00102 0.00097 0.00119 0.00099 0.00094 0.00116 3.88964 2.62359 2.86375 2.36759 2.93210 2.92215 2.09740 2.09358 2.88951 2.08806 2.08920 2.92078 2.09751 2.09644 2.88517 2.08010 2.91803 2.09596 2.09567 2.09076 2.08897 2.09086 2.89965 2.88970 2.09037 2.08895 2.08410 2.08650 2.08813 2.08512 2.08624 2.04247 1.95167 1.91754 1.91344 1.90736 1.90374 1.86814 1.94991 1.91381 1.91269 1.90288 1.90065 1.88260 1.97132 1.91079 1.90626 1.90751 1.90704 1.85746 1.91920 1.84553 1.79535 1.98298 1.98173 1.92468 1.96797 1.90700 1.90502 1.91220 1.91214 1.85613 2.17455 1.92227 2.18611 1.93654 1.94604 1.93752 1.88134 1.87816 1.88150 1.89223 1.83551 1.86207 1.99600 1.92270 1.94766 1.91534 1.93641 1.92945 1.88740 1.89268 1.90152 1.91597 1.93715 1.93211 1.89219 1.89206 1.89327 0.08250 -3.08233 1.41973 -2.72136 -0.65069 3.11573 -1.05575 1.00758 0.99463 3.10634 -1.11352 -1.05376 1.05795 3.12128 3.13481 -1.01858 1.00887 -1.02142 1.10837 3.13583 1.01550 -3.13789 -1.11044 -3.03449 1.18428 -1.03388 1.13065 -0.93377 3.13125 -0.91934 -2.98376 1.08126 -3.13763 1.01474 -1.00831 1.01392 -1.11690 -3.13995 -1.01213 3.14024 1.11719 1.59091 -1.57412 -2.58589 0.53228 -0.33828 2.77988 1.04056 3.13789 -1.04709 -3.11474 -1.01741 1.08079 -1.08474 1.01259 3.11079 3.11525 -1.08324 1.02838 1.07378 -3.12472 -1.01310 -1.13630 0.94839 3.06001 3.12080 1.02929 -1.07421 -1.08857 3.10310 0.99960 1.10853 -0.98298 -3.08648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000027 0.009283 0.002508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.104234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 7 9 11 9 5 6 14 15 7 16 17 8 18 19 9 20 10 21 22 23 24 25 12 13 26 27 28 29 30 31 32 2.0584 1.3886 1.5155 1.2529 1.5515 1.5464 1.1099 1.1079 1.5291 1.105 1.1056 1.5456 1.1099 1.1094 1.5266 1.1007 1.5442 1.1091 1.109 1.1064 1.1054 1.1064 1.5346 1.5291 1.1062 1.1054 1.1028 1.1041 1.105 1.1034 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 9 6 6 6 10 10 21 2 2 3 8 8 8 23 23 24 2 2 2 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 9 20 9 20 20 10 21 22 21 22 22 3 7 7 23 24 25 24 25 25 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0019 111.8149 109.8597 109.6428 109.2902 109.0747 107.0361 111.7283 109.6598 109.5901 109.0077 108.8922 107.8778 112.9481 109.4796 109.2188 109.2916 109.2669 106.4259 109.9566 105.7669 102.8762 113.5973 113.5472 110.267 112.7549 109.2624 109.1527 109.5599 109.5564 106.3504 124.5795 110.1321 125.2744 110.9546 111.4971 111.0084 107.7963 107.6115 107.8045 108.4461 105.1508 106.677 114.3563 110.1692 111.5899 109.7393 110.9458 110.5365 108.1532 108.436 108.9598 109.7589 110.9966 110.6962 108.4184 108.4111 108.4865 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 9 9 9 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 5 5 20 20 6 6 6 21 21 21 22 22 22 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 9 9 11 11 11 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 7 12 13 26 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 9 20 1 9 20 1 9 20 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 4.7328 -176.5684 81.4922 -155.7754 -37.1509 178.5692 -60.4544 57.7855 57.0412 178.0176 -63.7424 -60.3246 60.6518 178.8918 179.6604 -58.3126 57.8522 -58.4837 63.5433 179.7082 58.2255 -179.7475 -63.5827 -173.8821 67.8184 -59.2457 64.7632 -53.5364 179.3996 -52.6927 -170.9923 61.9436 -179.7533 58.1633 -57.7525 58.1142 -63.9693 -179.8851 -57.9722 179.9444 64.0286 91.2071 -90.1051 -148.1056 30.5822 -19.3474 159.3404 59.6381 179.8086 -59.974 -178.4462 -58.2757 61.9417 -62.1347 58.0358 178.2532 178.4199 -62.1224 58.8682 61.456 -179.0863 -58.0958 -65.1695 54.2882 175.2788 178.7282 58.8962 -61.6384 -62.4289 177.7391 57.2046 63.4576 -56.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.552826 0.000000 3.414592 2.264432 0.000000 4.290311 3.805384 3.572362 0.000000 2.889720 3.544988 3.007475 1.535800 0.000000 5.406664 5.303394 4.724580 1.534178 2.529575 0.000000 1.972054 2.332144 2.464018 2.525196 1.524799 3.885075 0.000000 6.763559 6.044935 5.701115 2.535120 3.897122 1.535287 5.060137 0.000000 2.802522 1.367356 1.206159 3.103805 2.517591 4.491810 1.518277 5.472258 0.000000 7.934804 7.518404 6.960170 3.894802 5.062356 2.532781 6.379610 1.526819 6.845165 0.000000 4.769517 1.485508 2.749982 4.963747 4.845392 6.382683 3.742021 6.958449 2.450871 8.416991 0.000000 4.750573 2.424946 3.177346 6.046509 5.591562 7.460518 4.339649 8.214845 3.086259 9.639004 1.517507 0.000000 5.768393 2.339948 4.145117 5.589559 5.729872 7.024113 4.619412 7.368443 3.617293 8.870529 1.518424 2.551503 0.000000 4.544519 3.837539 4.219234 1.107318 2.181695 2.176078 2.751207 2.765225 3.484100 4.186606 5.061355 6.228314 5.407892 0.000000 4.657365 3.366689 3.051389 1.108527 2.179634 2.174351 2.775832 2.765614 2.767055 4.186624 4.276783 5.462583 4.923557 1.769740 0.000000 3.116585 3.975184 2.737550 2.183210 1.112733 2.774979 2.173498 4.200744 2.710958 5.195846 5.089616 5.692772 6.182046 3.103414 2.535344 0.000000 2.966540 4.418138 4.018628 2.179015 1.110040 2.747657 2.171312 4.181387 3.468894 5.166692 5.801104 6.468085 6.614051 2.556678 3.098375 1.771168 0.000000 5.440943 5.911073 5.421829 2.179143 2.762708 1.107108 4.173178 2.175499 5.079184 2.762298 7.124293 8.127318 7.748098 2.544240 3.094701 3.105648 2.515200 0.000000 5.535355 5.612623 4.571741 2.177485 2.761568 1.107823 4.187497 2.175232 4.614670 2.765127 6.585800 7.553187 7.412388 3.094583 2.535731 2.542271 3.065657 1.765971 0.000000 2.517847 2.351759 3.322213 2.757232 2.198039 4.186230 1.118357 5.173847 2.179691 6.561289 3.834669 4.563794 4.355175 2.514072 3.083920 3.116746 2.589746 4.391647 4.737170 0.000000 6.927440 6.065179 6.127325 2.767052 4.194120 2.178134 5.176632 1.107613 5.696602 2.167601 7.028366 8.349434 7.231530 2.534413 3.091238 4.744855 4.390230 2.542136 3.094002 5.048394 0.000000 7.002999 5.779293 5.391575 2.768157 4.194103 2.177320 5.190552 1.107946 5.289581 2.167421 6.486826 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-1.04961 0.29803 1.10928 -0.40061 -0.42447 -1.02673 -0.55091 0.05097 -0.04633 -0.02870 -0.02818 0.06509 -0.26103 0.33949 -0.06423 -0.20362 0.02906 -0.03646 -0.24023 0.25862 -0.31098 0.38567 -0.04526 -0.23467 -0.15318 0.18862 0.20157 -0.12375 -0.04205 -0.01766 -0.01104 0.04902 -0.07521 0.22653 0.34134 0.01045 -0.59255 0.09136 -0.07774 -0.05482 -0.64575 -0.10146 0.06916 0.00871 0.24971 -0.02263 0.12507 -0.21345 -0.03945 -0.62281 0.04742 0.14091 -0.51798 0.55368 0.03136 0.60645 0.43822 1.07762 0.42935 -0.46773 0.04786 0.31877 -0.40597 0.31207 1.78869 -0.51503 0.32093 0.14228 -0.05382 1.04840 0.62594 0.03097 0.32321 0.01063 0.05161 -0.02234 -0.12912 0.14623 -0.07800 0.02726 0.02954 0.00379 0.03841 -0.08769 -0.02706 -0.08091 -0.00209 -0.00420 -0.02783 -0.05803 -0.13363 -0.03514 -0.00058 -0.00097 -0.00861 0.00021 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21359 0.77221 1.27584 1.01554 1.36670 0.46514 0.24192 0.53099 0.03295 0.02561 0.03192 1.13238 0.85926 0.95018 0.89525 1.12744 1.10285 1.20368 0.33085 0.27258 0.38222 1.13244 0.85921 0.97401 0.83239 1.14934 1.18404 1.08016 0.39403 0.39936 0.18581 1.17428 0.81421 0.72463 0.61808 0.87455 0.87389 0.91720 0.07607 0.11650 0.18686 1.17428 0.81418 0.72400 0.62250 0.83804 0.89535 0.93334 0.02272 0.13718 0.17408 1.17429 0.81423 0.72536 0.61050 0.86391 0.88236 0.91447 0.06057 0.11677 0.18877 1.17445 0.81391 0.71860 0.85180 0.87384 0.76191 0.93582 0.12392 0.13721 0.28267 1.17428 0.81428 0.72490 0.60045 0.86926 0.87843 0.91347 0.06051 0.13830 0.18592 1.17453 0.81393 0.80429 0.19375 0.80453 0.80017 0.88030 0.08336 0.07085 0.04696 1.17422 0.81434 0.72634 0.67407 0.87990 0.92174 0.91812 0.14614 0.22814 0.22373 1.17449 0.81409 0.75344 0.52203 0.81655 0.81777 0.90174 0.04662 0.03361 0.08143 1.17419 0.81433 0.72697 0.68252 0.88069 0.91730 0.93968 0.14278 0.19274 0.23358 1.17420 0.81429 0.72763 0.68436 0.93303 0.89778 0.90090 0.22490 0.16962 0.17540 0.51413 0.28880 0.51446 0.26981 0.50648 0.24536 0.51018 0.25643 0.51424 0.29315 0.51361 0.28685 0.50208 0.18085 0.51488 0.28827 0.51452 0.28617 0.51474 0.26974 0.51532 0.26481 0.51493 0.27125 0.51120 0.25822 0.51130 0.26839 0.50967 0.23120 0.50956 0.25835 0.51175 0.27656 0.51197 0.25607 0.50999 0.25957 0.5249 2.6939 1.0104 2.9247 -82.3018 -91.6510 -94.0899 -6.8458 0.6366 -0.3296 7.0458 -2.3034 -4.7424 -6.8458 0.6366 -0.3296 -23.7918 67.6361 -49.0430 -2.1419 32.0709 -19.2640 10.4342 21.8762 -22.4332 0.3516 -4488.4168 -1526.3175 -421.7060 -63.0687 157.9284 -15.3646 112.3760 122.1271 115.0442 -975.2193 -830.0810 -334.6619 28.5276 48.4570 -10.9736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.507960 0.000000 3.587580 2.339412 0.000000 4.386340 4.062959 3.430374 0.000000 2.953588 3.689480 2.955408 1.551531 0.000000 5.505398 5.576325 4.596961 1.546375 2.565481 0.000000 2.058366 2.391197 2.471717 2.549929 1.529136 3.924861 0.000000 6.893497 6.389935 5.555920 2.577573 3.953397 1.545590 5.127297 0.000000 2.876623 1.388590 1.252926 3.143411 2.556873 4.556657 1.526577 5.554974 0.000000 8.072195 7.874178 6.840955 3.956063 5.138232 2.572871 6.463971 1.544191 6.951148 0.000000 4.740865 1.515488 2.807599 5.206427 4.979850 6.648008 3.809495 7.306507 2.477046 8.777558 0.000000 4.725509 2.474569 3.314183 6.243776 5.692381 7.651615 4.440623 8.485361 3.168891 9.905156 1.534614 0.000000 5.792795 2.417879 4.201356 5.979461 5.973636 7.450080 4.766679 7.908704 3.676907 9.427818 1.529093 2.574619 0.000000 4.658914 4.100442 4.085228 1.109879 2.192962 2.181071 2.778031 2.809413 3.507039 4.248335 5.321169 6.477930 5.835445 0.000000 4.747341 3.671898 2.858110 1.107873 2.188668 2.176787 2.799862 2.803201 2.807845 4.239983 4.564352 5.685714 5.354976 1.783172 0.000000 3.134852 4.082668 2.692719 2.186714 1.104954 2.812496 2.158654 4.249709 2.749878 5.269811 5.181961 5.715054 6.370121 3.104024 2.525349 0.000000 3.015046 4.509482 3.992109 2.186263 1.105555 2.790330 2.157606 4.237937 3.490354 5.250771 5.896819 6.539175 6.820086 2.549330 3.100320 1.786952 0.000000 5.535233 6.146594 5.324479 2.183576 2.793157 1.109949 4.206595 2.180451 5.137594 2.801282 7.357987 8.299157 8.141112 2.535443 3.094254 3.146880 2.559665 0.000000 5.603203 5.862830 4.449767 2.179776 2.785162 1.109383 4.214476 2.179711 4.682700 2.799551 6.824986 7.690989 7.797558 3.095117 2.527253 2.575935 3.104030 1.777389 0.000000 2.541320 2.432618 3.318663 2.841900 2.212411 4.274776 1.100740 5.313217 2.169380 6.710677 3.944385 4.726520 4.569111 2.617822 3.182857 3.105008 2.556113 4.456809 4.802923 0.000000 7.072513 6.413754 5.981880 2.805947 4.247709 2.179463 5.245832 1.109128 5.768630 2.182085 7.387823 8.658799 7.799225 2.580754 3.130009 4.787818 4.438711 2.534003 3.094066 5.198391 0.000000 7.123201 6.140333 5.217053 2.800929 4.240120 2.177928 5.249680 1.108975 5.365484 2.181925 6.855585 8.076078 7.438403 3.130100 2.569472 4.431532 4.770887 3.093653 2.532026 5.495393 1.775529 0.000000 8.177384 8.109540 6.774872 4.276460 5.288667 2.837261 6.679106 2.197844 7.067045 1.106359 8.939492 9.965256 9.728668 4.810475 4.458933 5.186282 5.462021 3.161526 2.610491 7.091907 3.108078 2.547796 0.000000 9.028746 8.538050 7.600914 4.775261 6.081459 3.536785 7.321952 2.203978 7.715838 1.105413 9.353936 10.563831 9.886598 4.937775 4.928225 6.257864 6.244362 3.818355 3.815313 7.495018 2.530783 2.529141 1.787046 0.000000 8.135694 8.321287 7.385186 4.281691 5.297309 2.840739 6.678320 2.198569 7.381448 1.106416 9.357585 10.447419 10.009848 4.472056 4.807193 5.498215 5.175535 2.615959 3.163949 6.865036 2.547498 3.108402 1.785753 1.787186 0.000000 5.211328 2.117189 2.456540 4.975827 4.939863 6.293113 4.047900 6.841339 2.575252 8.259414 1.106173 2.179282 2.192376 5.233322 4.155317 5.004039 5.962978 7.124082 6.369982 4.353207 7.029207 6.262571 8.343283 8.790158 8.937578 0.000000 5.806760 3.440928 4.111323 7.140176 6.689063 8.512595 5.497230 9.252366 4.148784 10.659626 2.173235 1.105443 2.842941 7.388507 6.478982 6.655775 7.579644 9.227584 8.511494 5.781371 9.444593 8.744867 10.686518 11.262614 11.271025 2.548449 0.000000 4.276363 2.746464 2.805505 6.019516 5.308197 7.328990 4.193206 8.281051 2.936339 9.622560 2.186591 1.102793 3.524345 6.423683 5.497666 5.141820 6.152231 7.960963 7.229456 4.716857 8.579225 7.903481 9.578349 10.350109 10.148135 2.495533 1.788235 0.000000 4.531180 2.713996 4.003868 6.654847 5.971056 8.118539 4.569442 9.024911 3.573332 10.470083 2.182390 1.104091 2.828885 6.776335 6.244199 6.104101 6.684767 8.653964 8.237208 4.696454 9.115144 8.718483 10.593388 11.161499 10.925801 3.097152 1.792479 1.796209 0.000000 6.736041 3.398109 4.874347 6.894338 6.933803 8.316727 5.771005 8.696581 4.559183 10.190454 2.168299 2.849397 1.104987 6.804410 6.171170 7.240653 7.828215 9.073079 8.602523 5.647490 8.623885 8.126146 10.447145 10.594782 10.841901 2.553047 2.671968 3.850605 3.209682 0.000000 6.092174 2.651227 4.377026 5.542100 5.799529 6.965661 4.749522 7.250995 3.803235 8.774135 2.182815 3.526148 1.103392 5.272611 4.903202 6.305903 6.637564 7.673846 7.418756 4.432030 7.045519 6.765439 9.159288 9.150232 9.370012 2.526149 3.853255 4.354325 3.828748 1.791344 0.000000 5.667173 2.670554 4.786512 6.414851 6.258021 7.937493 4.905780 8.485316 4.049527 10.022117 2.179455 2.823189 1.103962 6.164835 5.949344 6.745314 6.978983 8.512813 8.350787 4.548099 8.297437 8.129306 10.378034 10.520577 10.512169 3.107630 3.188701 3.829682 2.628638 1.791723 1.791279 0.000000 0.5840318 0.2682740 0.1970875 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 32446 LenC2= 6017 LenP2D= 19518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.16D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -555.203088291237 -555.220585844907 -0.017497553670 -555.461345458886 -0.240759613978 -554.538961077148 0.922384381738 -555.471960485848 -0.932999408700 -555.577602754828 -0.105642268980 -555.579701089452 -0.002098334624 -555.579919752941 -0.000218663489 -555.579947187340 -0.000027434399 -555.579947863456 -0.000000676116 -555.579947981606 -0.000000118150 -555.579947991933 -0.000000010327 -555.579947992972 -0.000000001039 -555.579947993018 -0.000000000047 -555.579947993015 0.000000000003 -555.579947993 15 5.444278018142e+02 -2.879078987031e+03 9.840987707661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 939524096 MDV= 836233977 LenX= 836233977 LenY= 836204975 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.06512496e-01 1.05988077e+00 3.97531520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010162502 -0.019388185 0.003705443 -0.001156718 0.005123055 0.018172013 0.003474379 -0.011060003 -0.069333474 -0.001522825 -0.000090459 -0.001109726 0.003139328 -0.009300047 -0.002820408 -0.001015915 0.003367601 0.000079539 0.013516662 0.010127453 0.005942782 0.000388357 0.000867292 -0.000175061 0.002253421 0.005364848 0.056302076 0.004685369 0.004052730 -0.000768389 0.002806470 0.005144237 0.001438971 -0.005681581 -0.007598145 -0.007467456 -0.001805157 0.008185687 0.002075362 0.000869030 -0.000339012 0.001721004 0.000752911 0.000026958 -0.001122290 -0.002178385 0.002567639 0.003036922 -0.001845692 0.002703312 0.001088061 0.000347517 -0.000385253 0.002045760 -0.000790351 0.000596361 -0.001203326 -0.001809117 -0.003983220 -0.010963095 -0.000407578 -0.000664051 0.001290435 -0.000969110 -0.000361490 -0.000794404 -0.000791151 -0.002320031 -0.006109418 0.004126179 0.005371504 -0.000013036 0.002407592 -0.004682869 0.004300592 -0.004606524 -0.000035840 0.002215862 -0.003246951 0.005109500 -0.002398098 0.000976405 -0.000747132 -0.002246816 0.000076386 0.000593966 0.005761479 -0.003722773 0.003781378 -0.003136380 0.004229360 0.001787218 -0.001065539 -0.002337035 -0.003815003 0.001550614 0.069333474 0.010332249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.589672417899 -555.589726337525 -0.000053919626 -555.589725924315 0.000000413210 -555.589726570109 -0.000000645793 -555.589726610344 -0.000000040235 -555.589726624313 -0.000000013969 -555.589726626342 -0.000000002029 -555.589726626403 -0.000000000061 -555.589726626408 -0.000000000005 -555.589726626 9 5.438691543010e+02 -2.852507862863e+03 9.711993530628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 939524096 MDV= 836233977 LenX= 836233977 LenY= 836204975 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= 14365 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 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 -18.810767 -18.768247 -10.038110 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0.461793 0.470573 0.473856 0.484115 0.491140 0.503454 0.516320 0.528898 0.535604 0.598055 0.633699 0.694616 0.715738 0.780873 0.810548 0.824048 0.855014 0.856404 0.863414 0.915665 0.936413 0.949645 0.953943 0.978546 0.991074 1.000802 1.013208 1.024624 1.036918 1.054440 1.076479 1.081965 1.084240 1.094710 1.112420 1.125171 1.144897 1.147551 1.177591 1.213307 1.228540 1.242463 1.257742 1.288058 1.334902 1.469362 1.686933 1.738147 6.963089 22.385224 22.475993 22.502897 22.567100 22.603679 22.618158 22.624873 22.638898 22.664473 22.675520 41.511529 41.546592 29.115447 29.116898 15.956988 15.957874 15.960805 15.957057 15.957981 15.956136 15.956212 15.958358 15.958821 15.957719 2.481257 2.804827 1.111174 1.442276 1.182719 1.181346 1.390761 1.367837 1.535726 1.540885 1.433720 1.213243 1.548967 1.230065 1.192015 1.149039 1.489824 1.425007 1.244347 1.133144 1.118346 1.171325 1.334766 1.136557 1.222917 1.267832 1.174905 1.362146 1.281330 1.223826 1.392839 1.488529 1.232463 1.288401 1.064295 2.229937 1.173348 0.851697 2.010642 1.736110 1.905966 0.567807 0.474922 1.838925 0.873694 1.042170 0.928685 1.035271 1.018269 1.125455 1.153945 1.067959 1.390701 1.071591 1.011688 1.194570 1.266299 1.108570 1.012701 1.392643 1.104891 1.004740 1.255655 1.066438 1.212163 1.045244 1.429015 1.244402 1.277758 1.560970 1.401176 1.306223 1.638915 1.551535 1.529487 1.371297 1.487189 1.577408 1.592064 1.251340 1.407234 1.324269 1.478370 0.988993 1.710224 1.634745 1.800670 1.474546 1.665450 2.099662 2.372527 1.684411 2.326171 1.833625 1.794347 1.608275 2.258437 1.338088 2.212751 2.227602 2.378230 1.771600 2.124822 2.205834 1.799085 1.970126 2.025153 2.369528 2.557428 2.207543 2.551135 2.729233 2.922227 2.969067 2.868313 2.993713 2.866203 2.961591 3.079795 2.841100 3.046027 2.833159 2.712533 2.884193 2.954641 2.556968 2.698883 2.582216 2.587869 2.766153 2.598202 2.592205 2.672941 2.570608 2.543524 2.589040 2.768195 2.704391 2.895400 2.840705 2.725743 2.831060 5.072656 5.319648 3.281459 57.400798 57.413810 57.412394 57.406998 57.400194 57.372950 57.397468 57.388842 57.379089 57.371425 105.848541 105.840911 5.438691543010D+02 PT1319.500S Sat Jan 6 08:56:05 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 29 30 31 32 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.027578 -0.256700 -0.190802 -0.376268 -0.335682 -0.351224 -0.674134 -0.359803 0.327317 -0.706746 0.038252 -0.704786 -0.702120 0.197064 0.215730 0.248164 0.233391 0.192610 0.199538 0.317061 0.196847 0.199312 0.215523 0.219870 0.213814 0.230582 0.220309 0.259134 0.232083 0.211690 0.231955 0.230439 0.00000 -9.90848 -9.89972 -9.89760 -9.89358 -9.89265 -9.89173 -9.88139 -1.01291 -0.93673 -0.77092 -0.72908 -0.72486 -0.69277 -0.64959 -0.63303 -0.60545 -0.55908 -0.53155 -0.51777 -0.49647 -0.47089 -0.42862 -0.41946 -0.41610 -0.40508 -0.39181 -0.38571 -0.37798 -0.36361 -0.36101 -0.35255 -0.34777 -0.33834 -0.32878 -0.32303 -0.32113 -0.30712 -0.29625 -0.29460 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22.67552 41.51153 41.54659 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 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 -18.81077 -18.76825 -10.03811 -9.97246 -9.96910 -9.90848 -9.89972 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-0.29075 -0.01393 -0.31465 -0.02393 -0.20712 0.22065 -0.20543 -0.12256 0.20591 0.35954 -0.13575 -0.16883 0.13669 0.16794 -0.01956 0.03118 0.05973 0.00289 0.01815 -0.11014 0.30105 0.36853 -0.32251 0.28977 0.00010 -0.34976 -0.06506 0.51780 0.20259 -0.09370 -0.01140 0.32269 -0.01294 0.14510 -0.09954 -0.09501 -0.70503 0.01827 -0.50624 -0.39872 -0.12698 -0.04763 0.64188 -0.01310 1.13450 -0.20111 0.24980 0.06435 -0.12278 -0.26364 0.16482 1.75245 0.38022 -0.11672 -0.26070 -0.51643 -0.95439 -1.04250 0.13694 0.04536 -0.01560 -0.02405 -0.00740 -0.07593 0.10242 -0.16176 0.01947 0.01033 0.04801 0.05383 -0.07178 -0.02380 -0.07839 0.00529 0.00073 -0.01628 0.06678 -0.12531 -0.01405 0.00172 -0.00471 -0.00611 0.00131 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21541 0.76921 1.26108 1.01746 1.36366 0.47066 0.27197 0.54738 0.03306 0.02534 0.03258 1.13244 0.85923 0.95262 0.91055 1.09507 1.12597 1.18524 0.29966 0.32085 0.38260 1.13254 0.85914 0.97682 0.85807 1.17343 1.15079 1.04971 0.41522 0.40682 0.20681 1.17430 0.81422 0.72416 0.62765 0.86634 0.87122 0.91675 0.07377 0.12606 0.18071 1.17429 0.81419 0.72538 0.62567 0.83242 0.89429 0.93859 0.02258 0.13739 0.16522 1.17431 0.81424 0.72516 0.61621 0.85739 0.88009 0.91302 0.05872 0.12110 0.18712 1.17453 0.81389 0.72499 0.83552 0.85680 0.73318 0.94657 0.12237 0.15081 0.26912 1.17431 0.81428 0.72453 0.60837 0.86141 0.87654 0.91192 0.06074 0.14229 0.18288 1.17464 0.81398 0.80511 0.22269 0.79295 0.78349 0.86122 0.08459 0.08309 0.04058 1.17426 0.81436 0.72496 0.68502 0.87289 0.91515 0.91153 0.14934 0.22472 0.22145 1.17452 0.81407 0.75207 0.53655 0.81464 0.81720 0.88614 0.04869 0.04444 0.07844 1.17423 0.81435 0.72690 0.68797 0.88023 0.91029 0.92954 0.15072 0.18196 0.22027 1.17423 0.81432 0.72647 0.69157 0.92640 0.89333 0.89962 0.21653 0.17022 0.17188 0.51312 0.29606 0.51335 0.26691 0.50827 0.24325 0.51135 0.25886 0.51323 0.29802 0.51290 0.28932 0.50876 0.17452 0.51417 0.29118 0.51388 0.28763 0.51072 0.27698 0.51122 0.27190 0.51083 0.27904 0.51313 0.25331 0.50745 0.27931 0.50864 0.23581 0.50770 0.26544 0.50760 0.28179 0.50925 0.25967 0.50817 0.26441 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.007816 -0.264210 -0.229341 -0.375200 -0.330008 -0.347370 -0.627795 -0.357272 0.337653 -0.693685 0.033241 -0.676460 -0.684580 0.190829 0.219743 0.248479 0.229786 0.188754 0.197776 0.316714 0.194655 0.198490 0.212293 0.216877 0.210124 0.233564 0.213242 0.255547 0.226856 0.210614 0.231083 0.227417 0.00000 9.60857822e-02 1.04641082e+00 3.86099467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2442 2.6597 0.9814 2.8455 -80.7098 -91.3749 -94.1089 -7.3602 1.6826 0.6578 8.0214 -2.6437 -5.3777 -7.3602 1.6826 0.6578 -29.1735 60.9334 -54.9383 -4.3958 33.8499 -22.9289 9.9323 17.4341 -24.7644 -1.2526 -4828.8844 -1459.7159 -441.9647 -26.3324 200.4192 24.3140 113.5197 167.3957 117.1938 -1017.7734 -892.6557 -326.2955 26.7855 63.8322 4.8671 0 -555.5897266 7.419E-9 4.624E-5 5.9637342,-1.9655519,-3.9981823,-5.4721407,1.2509802,0.4890626 C01 [X(C10H19Br1O2)] 0.0960858 1.0464108 0.3860995 @ 0.000011812 0.000062283 -0.000026795 0.000023354 -0.000112741 -0.000158611 0.000042898 -0.000014143 0.000016817 0.000042577 0.000004382 -0.000004106 -0.000066246 -0.000041770 -0.000011857 -0.000028299 0.000011232 0.000014720 0.000151693 -0.000051869 0.000035919 0.000031302 0.000004882 -0.000003740 -0.000281732 0.000080946 0.000012885 -0.000033751 0.000008697 0.000025313 0.000023855 0.000025018 -0.000004607 0.000105453 0.000053127 0.000063354 -0.000050425 0.000035351 -0.000007310 0.000011236 0.000003292 0.000008422 -0.000004518 -0.000003550 0.000001771 0.000026125 0.000000275 -0.000010138 0.000009530 -0.000006305 -0.000032225 0.000005257 -0.000003057 -0.000002977 -0.000000311 0.000006705 -0.000004454 -0.000012507 -0.000032823 -0.000001810 -0.000003696 -0.000001345 0.000015014 -0.000004370 0.000007591 0.000010189 0.000003029 0.000007273 -0.000007336 0.000008513 0.000017270 0.000010710 0.000009316 -0.000003063 0.000008913 -0.000014858 0.000007009 0.000006569 0.000029895 0.000003150 -0.000008048 -0.000001939 -0.000026744 -0.000027647 -0.000015928 -0.000031457 0.000002384 -0.000013326 0.000003440 0.000034538 -0.000004349 -0.000007898 0.000009111 0.000000411 -0.000005158 0.000035031 232.00979999999987 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000228842 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7491.inp" -scrdir="/scratch/" chk=000228842-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 000228842 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 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000094 0.099450 0.030337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.8496045976 169 383 169 51 51 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.507960 0.000000 3.587579 2.339412 0.000000 4.386339 4.062958 3.430374 0.000000 2.953588 3.689480 2.955408 1.551531 0.000000 5.505398 5.576325 4.596961 1.546376 2.565480 0.000000 2.058366 2.391197 2.471717 2.549928 1.529136 3.924861 0.000000 6.893497 6.389934 5.555920 2.577574 3.953397 1.545590 5.127296 0.000000 2.876623 1.388590 1.252925 3.143411 2.556873 4.556658 1.526577 5.554974 0.000000 8.072194 7.874177 6.840954 3.956063 5.138231 2.572871 6.463970 1.544191 6.951148 0.000000 4.740866 1.515488 2.807599 5.206427 4.979851 6.648008 3.809496 7.306507 2.477046 8.777558 0.000000 4.725509 2.474570 3.314184 6.243776 5.692382 7.651615 4.440623 8.485361 3.168891 9.905156 1.534615 0.000000 5.792795 2.417879 4.201356 5.979462 5.973637 7.450080 4.766680 7.908704 3.676908 9.427818 1.529093 2.574620 0.000000 4.658914 4.100441 4.085228 1.109879 2.192961 2.181072 2.778030 2.809413 3.507039 4.248335 5.321170 6.477930 5.835445 0.000000 4.747341 3.671898 2.858110 1.107873 2.188668 2.176787 2.799861 2.803200 2.807845 4.239982 4.564353 5.685714 5.354977 1.783172 0.000000 3.134852 4.082668 2.692719 2.186714 1.104954 2.812495 2.158653 4.249709 2.749878 5.269810 5.181962 5.715055 6.370122 3.104024 2.525348 0.000000 3.015046 4.509482 3.992109 2.186262 1.105555 2.790330 2.157606 4.237937 3.490354 5.250770 5.896819 6.539175 6.820086 2.549330 3.100320 1.786953 0.000000 5.535233 6.146594 5.324479 2.183576 2.793157 1.109948 4.206594 2.180452 5.137594 2.801282 7.357987 8.299157 8.141113 2.535443 3.094254 3.146880 2.559665 0.000000 5.603204 5.862830 4.449768 2.179777 2.785162 1.109383 4.214476 2.179710 4.682700 2.799550 6.824986 7.690990 7.797558 3.095118 2.527252 2.575936 3.104031 1.777389 0.000000 2.541320 2.432618 3.318663 2.841900 2.212412 4.274777 1.100740 5.313218 2.169380 6.710677 3.944385 4.726521 4.569112 2.617822 3.182858 3.105009 2.556114 4.456810 4.802924 0.000000 7.072513 6.413753 5.981880 2.805947 4.247709 2.179464 5.245832 1.109128 5.768631 2.182085 7.387823 8.658799 7.799225 2.580754 3.130009 4.787818 4.438711 2.534004 3.094066 5.198392 0.000000 7.123201 6.140332 5.217053 2.800930 4.240120 2.177928 5.249679 1.108975 5.365484 2.181925 6.855585 8.076078 7.438403 3.130100 2.569471 4.431532 4.770887 3.093653 2.532026 5.495394 1.775530 0.000000 8.177383 8.109539 6.774871 4.276460 5.288666 2.837261 6.679105 2.197844 7.067045 1.106359 8.939492 9.965256 9.728668 4.810475 4.458932 5.186281 5.462020 3.161526 2.610490 7.091907 3.108079 2.547796 0.000000 9.028745 8.538049 7.600914 4.775261 6.081458 3.536784 7.321951 2.203977 7.715837 1.105413 9.353936 10.563831 9.886598 4.937775 4.928224 6.257863 6.244361 3.818355 3.815312 7.495018 2.530783 2.529141 1.787047 0.000000 8.135694 8.321287 7.385185 4.281692 5.297309 2.840739 6.678319 2.198570 7.381448 1.106416 9.357585 10.447419 10.009849 4.472056 4.807193 5.498215 5.175535 2.615959 3.163948 6.865036 2.547499 3.108402 1.785753 1.787186 0.000000 5.211328 2.117190 2.456540 4.975826 4.939864 6.293113 4.047900 6.841339 2.575252 8.259414 1.106173 2.179282 2.192376 5.233322 4.155317 5.004039 5.962978 7.124083 6.369983 4.353208 7.029208 6.262571 8.343283 8.790158 8.937578 0.000000 5.806760 3.440928 4.111323 7.140175 6.689063 8.512595 5.497231 9.252366 4.148784 10.659626 2.173235 1.105443 2.842941 7.388507 6.478982 6.655775 7.579644 9.227584 8.511494 5.781371 9.444593 8.744867 10.686518 11.262614 11.271024 2.548449 0.000000 4.276363 2.746465 2.805504 6.019516 5.308197 7.328990 4.193206 8.281051 2.936338 9.622559 2.186591 1.102793 3.524346 6.423682 5.497666 5.141820 6.152231 7.960962 7.229456 4.716857 8.579225 7.903480 9.578348 10.350109 10.148134 2.495532 1.788235 0.000000 4.531179 2.713997 4.003868 6.654846 5.971056 8.118539 4.569442 9.024910 3.573332 10.470083 2.182390 1.104090 2.828885 6.776334 6.244199 6.104101 6.684767 8.653963 8.237208 4.696454 9.115143 8.718482 10.593388 11.161499 10.925800 3.097151 1.792479 1.796209 0.000000 6.736041 3.398109 4.874347 6.894338 6.933804 8.316727 5.771005 8.696580 4.559184 10.190454 2.168299 2.849398 1.104987 6.804409 6.171170 7.240654 7.828216 9.073079 8.602524 5.647490 8.623885 8.126146 10.447145 10.594782 10.841901 2.553047 2.671969 3.850605 3.209682 0.000000 6.092174 2.651227 4.377026 5.542100 5.799529 6.965661 4.749522 7.250995 3.803235 8.774135 2.182816 3.526149 1.103393 5.272611 4.903202 6.305903 6.637564 7.673846 7.418756 4.432030 7.045519 6.765438 9.159288 9.150232 9.370011 2.526150 3.853256 4.354325 3.828748 1.791344 0.000000 5.667173 2.670554 4.786512 6.414851 6.258021 7.937493 4.905780 8.485315 4.049527 10.022116 2.179454 2.823189 1.103961 6.164834 5.949344 6.745314 6.978983 8.512813 8.350787 4.548099 8.297436 8.129305 10.378033 10.520576 10.512168 3.107630 3.188701 3.829682 2.628638 1.791723 1.791279 0.000000 C10H19BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:10,12,13,8,6,4,5,11,7,9,1,3,2/E:(2,3)/CRV:10.3,12.1/rA:32BrOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s8;s2;s11;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5840318 0.2682740 0.1970875 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= 32446 LenC2= 6017 LenP2D= 19518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.16D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -555.219537450292 -555.172562114797 0.046975335495 -555.414233425087 -0.241671310290 -554.662167722532 0.752065702555 -555.524786186446 -0.862618463914 -555.586142704754 -0.061356518308 -555.589230320124 -0.003087615370 -555.589588479920 -0.000358159795 -555.589621201062 -0.000032721143 -555.589623969554 -0.000002768492 -555.589624064822 -0.000000095268 -555.589624075213 -0.000000010391 -555.589624076255 -0.000000001043 -555.589624076334 -0.000000000079 -555.589624076346 -0.000000000012 -555.589624076 15 5.438694108244e+02 -2.852508384222e+03 9.711997447236e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746819. IVT= 106609 IEndB= 106609 NGot= 939524096 MDV= 836233693 LenX= 836233693 LenY= 836204691 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105649682. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.08D-15 1.01D-09 XBig12= 1.52D+02 3.84D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.08D-15 1.01D-09 XBig12= 4.16D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 6.08D-15 1.01D-09 XBig12= 1.16D-01 3.34D-02. 96 vectors produced by pass 3 Test12= 6.08D-15 1.01D-09 XBig12= 2.01D-05 8.56D-04. 44 vectors produced by pass 4 Test12= 6.08D-15 1.01D-09 XBig12= 1.47D-09 3.97D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.01D-09 XBig12= 4.15D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.767 -6.186 141.627 1.762 2.597 103.946 206.502 -19.278 225.429 10.576 -0.174 196.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.600S Sat Jan 6 09:02:13 2018 -18.81075 -18.76824 -10.03810 -9.97246 -9.96910 -9.90848 -9.89972 -9.89759 -9.89359 -9.89265 -9.89173 -9.88139 -1.01290 -0.93672 -0.77091 -0.72908 -0.72485 -0.69277 -0.64958 -0.63302 -0.60545 -0.55908 -0.53155 -0.51777 -0.49647 -0.47089 -0.42861 -0.41945 -0.41610 -0.40508 -0.39181 -0.38571 -0.37797 -0.36361 -0.36100 -0.35254 -0.34777 -0.33834 -0.32878 -0.32303 -0.32113 -0.30711 -0.29624 -0.29460 -0.28917 -0.28071 -0.27911 -0.26243 -0.25043 -0.24144 -0.23186 -0.09449 -0.01547 0.04322 0.04522 0.05060 0.05748 0.08155 0.09147 0.09335 0.10123 0.11197 0.11746 0.12154 0.13656 0.14206 0.14402 0.14666 0.15166 0.16276 0.16632 0.17062 0.17505 0.17542 0.17881 0.18088 0.18412 0.18614 0.19032 0.20300 0.20904 0.22237 0.22483 0.23870 0.24960 0.25905 0.26613 0.27158 0.27966 0.28162 0.28895 0.29384 0.30375 0.31189 0.32230 0.32643 0.33701 0.34515 0.34936 0.36417 0.37110 0.38511 0.39929 0.40864 0.42308 0.42832 0.43898 0.45403 0.46180 0.47044 0.47385 0.48409 0.49114 0.50342 0.51633 0.52891 0.53560 0.59809 0.63369 0.69463 0.71575 0.78088 0.81060 0.82403 0.85502 0.85641 0.86342 0.91567 0.93642 0.94966 0.95396 0.97856 0.99109 1.00081 1.01321 1.02463 1.03693 1.05444 1.07648 1.08196 1.08424 1.09471 1.11242 1.12517 1.14490 1.14755 1.17759 1.21331 1.22856 1.24247 1.25774 1.28805 1.33490 1.46936 1.68693 1.73819 6.96307 22.38523 22.47600 22.50290 22.56710 22.60368 22.61816 22.62488 22.63890 22.66448 22.67552 41.51154 41.54660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.007833 -0.264217 -0.229370 -0.375153 -0.329934 -0.347295 -0.627841 -0.357308 0.337815 -0.693662 0.032865 -0.676219 -0.684466 0.190806 0.219711 0.248449 0.229782 0.188736 0.197753 0.316709 0.194663 0.198497 0.212276 0.216875 0.210116 0.233638 0.213213 0.255505 0.226840 0.210588 0.231064 0.227394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C -0.007833 -0.264217 -0.229370 0.035364 0.148298 0.039194 -0.311132 0.035851 0.337815 -0.054394 0.266503 0.019340 -0.015420 0.00000 1.14257651e-01 -9.39550506e-01 -5.97690702e-01 1.56766950e+02 -6.18624359e+00 1.41626845e+02 1.76225781e+00 2.59714040e+00 1.03946129e+02 -10.4010 -9.6526 -0.0007 -0.0006 0.0002 5.4092 22.4292 29.0132 40.4080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9589 28.7166 40.3743 52.2802 67.0903 88.2852 104.4348 124.3982 137.0576 158.9146 174.0997 181.2156 204.8760 230.1992 232.5277 273.5431 302.9803 361.9144 391.3827 415.7445 442.6752 499.5364 568.5017 647.2794 727.0529 734.8937 757.7823 771.2775 829.1225 874.5417 889.9846 908.9072 930.1487 941.1884 970.2652 1000.3280 1038.7503 1060.4531 1077.1993 1092.1820 1108.7732 1115.7717 1132.4242 1159.1987 1177.2733 1186.2109 1205.2955 1245.4004 1256.8646 1288.4971 1292.3024 1302.1663 1318.1672 1334.9246 1339.6636 1348.5248 1351.6073 1382.8617 1388.5451 1399.0764 1453.9074 1456.9651 1463.1882 1465.2432 1468.4699 1472.2062 1477.3040 1478.3260 1486.8054 1487.3152 1627.1848 2957.9108 2964.1717 2971.3267 2972.9149 2991.6248 2994.4856 2998.1577 3009.3351 3017.9945 3025.8476 3039.0451 3069.3917 3073.1058 3074.8838 3087.0348 3094.5509 3098.4414 3099.8117 3106.1965 3.8616 2.3572 2.1464 3.0412 5.2230 5.9214 3.0594 1.8803 3.1811 4.4795 3.1221 1.0350 5.0958 1.1127 1.2159 4.1340 2.7250 2.8969 3.7333 3.4508 2.6260 3.0133 6.1911 3.4500 1.0936 5.7154 1.3116 3.1034 1.8446 1.9369 1.9409 2.5928 1.2482 1.3425 1.3309 3.6547 3.2653 2.0929 2.2431 2.0881 1.7817 2.4892 1.6205 2.0569 1.5994 1.8568 1.5476 1.2857 1.3104 1.0664 1.1442 1.3179 1.2554 1.4651 1.4181 1.5826 1.6025 1.2544 1.2142 1.2251 1.0864 1.0511 1.0679 1.0479 1.0759 1.0499 1.0426 1.0746 1.0850 1.0488 9.9730 1.0587 1.0597 1.0597 1.0365 1.0356 1.0359 1.0973 1.0622 1.0988 1.0864 1.1038 1.1009 1.0993 1.1010 1.0991 1.0988 1.0902 1.1007 1.1007 0.0011 0.0011 0.0021 0.0049 0.0139 0.0272 0.0197 0.0171 0.0352 0.0667 0.0558 0.0200 0.1260 0.0347 0.0387 0.1823 0.1474 0.2236 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