Gaussian 09 GINC-KIMIK2068 CBGUSER 000259762 EM64L-G09RevD.01 20-Feb-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 420.01339999999976 0 1 AuxInfo=1/0/N:18,17,14,13,12,11,10,19,20,23,8,16,22,21,6,7,15,9,2,1,5,4,3/E:(8,9)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s16;s16;s1s20;s2s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15995.inp" -scrdir="/scratch/" chk=000259762.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259762 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 22 23 21 22 9 15 5 9 15 7 8 11 9 10 12 13 14 24 17 25 14 26 18 27 28 16 19 20 18 29 30 22 31 21 32 23 23 33 1.9046 1.9057 1.419 1.411 1.3534 1.3432 1.3428 1.44 1.4229 1.4315 1.4542 1.3852 1.4294 1.4324 1.4182 1.0928 1.3723 1.0938 1.3734 1.0909 1.371 1.0894 1.0898 1.4534 1.4062 1.4065 1.4252 1.0904 1.0893 1.3951 1.0945 1.3961 1.0972 1.3984 1.3986 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 4 7 7 8 6 6 9 6 6 12 3 3 4 7 7 14 6 6 17 8 8 14 8 8 18 10 10 12 3 3 5 15 15 19 11 11 18 13 13 17 16 16 22 16 16 21 1 1 20 2 2 19 21 21 22 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 9 15 8 11 11 9 10 10 12 13 13 4 7 7 14 24 24 17 25 25 14 26 26 18 27 27 12 28 28 5 16 16 19 20 20 18 29 29 17 30 30 22 31 31 21 32 32 20 23 23 19 23 23 22 33 33 103.7766 109.1865 108.7609 117.9632 123.5679 118.4685 121.6042 120.5585 117.8372 120.0544 119.5331 120.4125 108.8728 115.9704 135.1393 120.7221 120.4334 118.8445 120.747 119.631 119.6201 120.6167 118.6758 120.7075 120.5471 118.564 120.8889 120.0849 118.8602 121.0549 109.4029 118.0106 132.5866 120.183 119.1739 120.643 120.676 120.5686 118.7554 120.0283 121.0959 118.8758 118.86 119.8946 121.2454 118.7818 119.9848 121.2334 119.2129 119.0887 121.6984 119.1954 119.1351 121.6695 118.3473 120.8282 120.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 15 15 9 9 9 5 5 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 24 24 6 6 25 25 8 8 26 26 8 8 27 27 3 3 5 5 15 15 20 20 15 15 19 19 11 11 29 29 16 16 31 31 16 16 32 32 1 1 20 20 2 2 19 19 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 15 15 5 9 9 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 4 7 5 16 15 3 7 3 16 9 10 9 10 12 13 12 13 17 25 17 25 3 4 3 4 14 24 14 24 14 26 14 26 18 27 18 27 12 28 12 28 18 29 18 29 10 28 10 28 17 30 17 30 19 20 19 20 22 31 22 31 21 32 21 32 13 30 13 30 2 23 2 23 1 23 1 23 22 33 22 33 21 33 21 33 -0.1089 -178.8188 -0.0295 179.9918 -0.2279 0.2087 178.5643 0.1565 -179.8691 -179.8868 -0.001 0.3639 -179.7503 0.1034 -179.9013 179.8658 -0.1389 179.8693 -0.6345 0.1212 179.6174 -154.3699 27.3609 25.7413 -152.528 -0.0716 179.9357 179.8185 -0.1742 -0.1372 179.8421 179.8676 -0.1531 0.0786 -179.8978 -179.9261 0.0975 0.0401 -179.882 -179.9672 0.1107 -0.0402 179.8443 -179.5364 0.348 0.0645 179.9849 -179.9143 0.006 0.0043 -179.9533 179.9801 0.0225 2.9329 -177.1375 -177.0398 2.8898 -179.9706 0.1218 0.1008 -179.8068 -179.995 -0.0325 -0.0657 179.8969 -0.024 179.9346 -179.9105 0.048 179.9369 -0.0689 -0.1568 179.8375 -179.9891 -0.0032 0.0489 -179.9652 -179.9793 -0.0002 0.0348 -179.9861 179.9963 0.0172 0.002 -179.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 12246 NPrTT= 62611 LenC2= 10383 LenP2D= 33210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 4.03D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.01372 0.01660 0.01701 0.01727 0.01745 0.01764 0.01786 0.01826 0.01891 0.01942 0.01969 0.02008 0.02020 0.02068 0.02076 0.02082 0.02094 0.02106 0.02108 0.02111 0.02120 0.02124 0.02127 0.02133 0.02188 0.02240 0.02283 0.03820 0.04501 0.14368 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16014 0.16038 0.17994 0.18096 0.20095 0.22012 0.22124 0.22701 0.23497 0.23517 0.23557 0.24178 0.24540 0.24942 0.24993 0.25000 0.25001 0.25019 0.25326 0.26932 0.31369 0.32617 0.34006 0.34302 0.34325 0.34423 0.34555 0.34720 0.34787 0.34846 0.34891 0.35000 0.37617 0.37854 0.38442 0.38803 0.39836 0.40685 0.41301 0.41436 0.41522 0.41938 0.42017 0.42763 0.43787 0.44991 0.45869 0.46030 0.47362 0.48265 0.48703 0.49639 0.52506 0.53719 0.57880 RFO step: Lambda=-1.64030789D-06. 1 2 3 0.00121590 0.00000113 0.00000000 0.00000060 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.69704 3.69963 2.70128 2.66972 2.70425 2.54222 2.52838 2.74645 2.74406 2.71169 2.75903 2.66557 2.70744 2.71070 2.68502 2.06647 2.64183 2.06562 2.63856 2.07186 2.63550 2.07187 2.06831 2.75622 2.68335 2.68673 2.70097 2.07018 2.06975 2.65737 2.06419 2.65351 2.06553 2.67112 2.66667 2.06413 1.80026 1.87877 1.86487 2.05789 2.16022 2.06507 2.13218 2.09430 2.05671 2.09583 2.08598 2.10137 1.92817 2.05992 2.29509 2.11677 2.08094 2.08548 2.10597 2.07434 2.10288 2.10766 2.07293 2.10260 2.10893 2.06985 2.10440 2.09392 2.08503 2.10423 1.95271 2.08798 2.24250 2.10691 2.07148 2.10480 2.11143 2.08578 2.08597 2.08898 2.10157 2.09264 2.07131 2.09740 2.11448 2.07110 2.08558 2.12651 2.07968 2.07127 2.13224 2.07744 2.07367 2.13208 2.05485 2.11365 2.11469 0.00122 -3.13967 -0.00250 3.14140 -0.00191 0.00036 3.14113 0.00278 -3.14137 -3.13956 0.00052 0.00215 -3.14095 -0.00024 3.14119 3.14124 -0.00051 -3.14119 0.00034 0.00052 -3.14114 -3.14103 0.00144 0.00204 -3.13868 -0.00024 -3.14118 3.13990 -0.00103 -0.00034 3.14105 3.14142 -0.00038 0.00026 3.14137 -3.14150 -0.00038 -0.00034 3.14108 3.14059 -0.00117 -0.00026 3.14093 3.14139 -0.00060 0.00063 -3.14079 -3.14075 0.00102 0.00001 -3.14138 -3.14110 0.00070 0.00304 -3.13932 -3.13582 0.00500 3.14104 -0.00018 0.00023 -3.14099 -3.14014 0.00134 0.00069 -3.14102 -0.00001 3.14138 -3.14120 0.00019 3.14018 -0.00081 -0.00179 3.14041 3.13995 -0.00108 -0.00153 3.14063 -3.14051 0.00116 0.00052 -3.14100 -3.14054 0.00098 0.00045 -3.14122 0.00011 0.00013 0.00004 0.00002 -0.00052 0.00022 0.00015 0.00011 0.00017 -0.00004 -0.00021 0.00015 -0.00001 -0.00006 -0.00008 0.00003 0.00018 -0.00001 0.00012 0.00002 0.00016 0.00002 0.00001 -0.00013 0.00008 0.00009 -0.00009 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00023 -0.00005 0.00008 -0.00006 0.00004 0.00001 0.00013 0.00000 -0.00013 0.00001 -0.00001 0.00000 0.00013 0.00000 -0.00013 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00008 0.00014 -0.00022 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00007 -0.00002 -0.00006 0.00009 -0.00008 0.00005 0.00003 -0.00005 -0.00004 0.00011 0.00004 0.00010 -0.00003 -0.00004 -0.00013 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00005 -0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00041 -0.00005 -0.00005 -0.00012 0.00002 -0.00006 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00001 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0.00000 -0.00002 -0.00001 0.00072 0.00077 -0.00033 -0.00028 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00039 0.00048 0.00013 0.00016 -0.00193 0.00043 0.00033 0.00047 0.00021 0.00006 -0.00044 0.00014 0.00003 -0.00002 -0.00009 0.00008 0.00022 -0.00004 0.00010 0.00003 0.00014 0.00004 0.00003 -0.00034 0.00016 0.00013 -0.00009 0.00005 0.00004 -0.00003 0.00000 0.00006 -0.00005 0.00007 0.00010 -0.00004 -0.00055 0.00003 0.00039 -0.00019 0.00024 -0.00006 0.00076 -0.00001 -0.00074 0.00007 0.00006 -0.00014 0.00016 -0.00033 0.00017 0.00009 -0.00014 0.00005 -0.00008 -0.00016 0.00024 0.00006 0.00003 -0.00010 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00043 -0.00040 0.00015 -0.00018 0.00003 0.00013 -0.00001 -0.00012 -0.00006 0.00007 -0.00001 -0.00010 0.00002 0.00007 -0.00003 -0.00002 0.00005 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-0.00036 0.00000 -0.00014 -0.00019 -0.00033 0.00040 0.00060 -0.00187 -0.00168 0.00017 0.00015 -0.00003 -0.00005 -0.00019 -0.00020 0.00000 -0.00001 0.00002 0.00016 -0.00020 -0.00007 0.00016 0.00003 0.00019 0.00005 0.00009 0.00001 0.00010 0.00002 -0.00008 -0.00009 -0.00001 -0.00002 -0.00015 -0.00014 -0.00002 0.00000 3.69745 3.70012 2.70139 2.66984 2.70274 2.54259 2.52866 2.74680 2.74429 2.71170 2.75858 2.66575 2.70745 2.71065 2.68490 2.06655 2.64206 2.06559 2.63868 2.07189 2.63567 2.07190 2.06834 2.75591 2.68349 2.68687 2.70085 2.07022 2.06978 2.65733 2.06419 2.65353 2.06548 2.67118 2.66675 2.06409 1.79971 1.87870 1.86518 2.05772 2.16040 2.06506 2.13277 2.09430 2.05611 2.09590 2.08600 2.10129 1.92843 2.05971 2.29504 2.11685 2.08076 2.08558 2.10588 2.07419 2.10312 2.10772 2.07298 2.10249 2.10895 2.06982 2.10442 2.09389 2.08507 2.10422 1.95277 2.08841 2.24201 2.10705 2.07131 2.10482 2.11155 2.08572 2.08592 2.08893 2.10159 2.09267 2.07120 2.09743 2.11455 2.07104 2.08554 2.12660 2.07962 2.07122 2.13235 2.07741 2.07352 2.13226 2.05470 2.11380 2.11469 0.00040 -3.14066 0.00000 -3.14121 0.00061 -0.00063 3.14034 -0.00036 3.14080 -3.14013 0.00036 0.00177 -3.14093 -0.00001 3.14142 3.14129 -0.00046 -3.14142 0.00003 0.00048 -3.14125 -3.14068 0.00157 0.00200 -3.13893 -0.00018 -3.14128 3.14035 -0.00075 -0.00053 3.14122 3.14122 -0.00021 0.00022 3.14153 -3.14153 -0.00022 -0.00037 3.14113 3.14074 -0.00095 -0.00026 3.14115 3.14147 -0.00030 0.00072 -3.14078 -3.14104 0.00066 0.00001 -3.14152 -3.14129 0.00037 0.00344 -3.13873 -3.13769 0.00333 3.14121 -0.00003 0.00021 -3.14104 -3.14033 0.00114 0.00069 -3.14102 0.00001 3.14153 -3.14140 0.00012 3.14034 -0.00078 -0.00160 3.14046 3.14004 -0.00106 -0.00143 3.14065 -3.14059 0.00107 0.00051 -3.14102 -3.14069 0.00084 0.00043 -3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000073 0.005232 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763913e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 22 23 21 22 9 15 5 9 15 7 8 11 9 10 12 13 14 24 17 25 14 26 18 27 28 16 19 20 18 29 30 22 31 21 32 23 23 33 1.9564 1.9578 1.4295 1.4128 1.431 1.3453 1.338 1.4534 1.4521 1.435 1.46 1.4106 1.4327 1.4344 1.4208 1.0935 1.398 1.0931 1.3963 1.0964 1.3946 1.0964 1.0945 1.4585 1.42 1.4218 1.4293 1.0955 1.0953 1.4062 1.0923 1.4042 1.093 1.4135 1.4111 1.0923 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 9 5 4 7 7 8 6 6 9 6 6 12 3 3 4 7 7 14 6 6 17 8 8 14 8 8 18 10 10 12 3 3 5 15 15 19 11 11 18 13 13 17 16 16 22 16 16 21 1 1 20 2 2 19 21 21 22 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 9 15 8 11 11 9 10 10 12 13 13 4 7 7 14 24 24 17 25 25 14 26 26 18 27 27 12 28 28 5 16 16 19 20 20 18 29 29 17 30 30 22 31 31 21 32 32 20 23 23 19 23 23 22 33 33 103.1474 107.6455 106.8491 117.9085 123.7716 118.3199 122.1648 119.9945 117.8407 120.0824 119.518 120.3996 110.476 118.0249 131.4991 121.2818 119.2289 119.4893 120.6631 118.8507 120.4862 120.7597 118.7699 120.4704 120.833 118.5935 120.5735 119.973 119.4632 120.5638 111.8818 119.6325 128.4856 120.7172 118.6869 120.5959 120.9763 119.5062 119.5175 119.6897 120.4111 119.8993 118.6772 120.1722 121.1506 118.6654 119.4947 121.8399 119.1568 118.675 122.1682 119.0284 118.8125 122.1591 117.7341 121.1031 121.1628 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 9 9 9 5 5 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 24 24 6 6 25 25 8 8 26 26 8 8 27 27 3 3 5 5 15 15 20 20 15 15 19 19 11 11 29 29 16 16 31 31 16 16 32 32 1 1 20 20 2 2 19 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 15 15 5 9 9 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 4 7 5 16 15 3 7 3 16 9 10 9 10 12 13 12 13 17 25 17 25 3 4 3 4 14 24 14 24 14 26 14 26 18 27 18 27 12 28 12 28 18 29 18 29 10 28 10 28 17 30 17 30 19 20 19 20 22 31 22 31 21 32 21 32 13 30 13 30 2 23 2 23 1 23 1 23 22 33 22 33 21 33 21 0.0699 -179.8899 -0.1433 -180.0112 -0.1092 0.0206 179.9733 0.1593 180.0126 -179.8835 0.0299 0.1231 -179.9634 -0.0137 179.9769 179.98 -0.0294 -179.9771 0.0195 0.0296 -179.9738 -179.9679 0.0823 0.1168 -179.833 -0.0139 -179.9764 179.9032 -0.0592 -0.0194 179.9688 179.9901 -0.0217 0.0148 179.9875 -179.9947 -0.0219 -0.0197 179.9705 179.9426 -0.0672 -0.0148 179.962 179.9886 -0.0345 0.0363 -179.9538 -179.9517 0.0583 0.0006 -179.9877 -179.9716 0.0401 0.1739 -179.8701 -179.6694 0.2866 179.9684 -0.0104 0.0132 -179.9656 -179.9168 0.0768 0.0393 -179.9671 -0.0007 179.9876 -179.9775 0.0108 179.9189 -0.0466 -0.1025 179.932 179.9059 -0.0616 -0.0875 179.9449 -179.9379 0.0664 0.0298 -179.9659 -179.9398 0.0559 0.0258 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,19,20,23,8,16,22,21,6,7,15,9,2,1,5,4,3/E:(8,9)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s16;s16;s1s20;s2s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.699653 0.000000 6.585832 5.421425 0.000000 7.055453 7.426472 2.247380 0.000000 5.705980 6.636067 2.247906 1.353350 0.000000 10.009981 8.891052 3.736674 3.213915 4.478374 0.000000 8.907948 7.545437 2.436222 2.586092 3.640400 1.440038 0.000000 11.311530 9.695116 4.857850 4.610811 5.860456 1.422927 2.453582 0.000000 7.526574 6.838780 1.418956 1.343220 2.197872 2.526474 1.454164 3.802553 0.000000 9.296516 7.118592 2.779202 3.711994 4.538116 2.453723 1.385187 2.812237 2.431980 0.000000 10.025104 9.630291 4.333191 3.096048 4.387514 1.431481 2.530303 2.452699 2.993950 3.782819 0.000000 11.599849 9.328511 5.019809 5.326359 6.451438 2.470863 2.814256 1.429395 4.267160 2.418659 3.766551 0.000000 12.460831 11.052239 6.147628 5.585780 6.891188 2.466985 3.768997 1.432438 4.992420 4.244663 2.811392 2.483556 0.000000 10.690135 8.116641 4.178745 4.972938 5.909040 2.841906 2.436607 2.434919 3.748609 1.418158 4.272412 1.373356 3.740077 0.000000 5.319500 5.332547 1.411040 2.191723 1.342810 4.729708 3.590297 5.997335 2.226671 4.134033 4.986232 6.322689 7.190978 5.547043 0.000000 4.171191 4.171539 2.455516 3.627101 2.560616 6.083893 4.863640 7.286758 3.604791 5.158589 6.401577 7.465372 8.527330 6.542808 1.453375 0.000000 11.270258 10.942442 5.695376 4.388065 5.659504 2.437380 3.773798 2.812234 4.365674 4.890625 1.372267 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2.506741 6.813721 2.514996 0.000000 5.866777 3.022825 2.534559 4.670973 4.069320 6.196248 4.755388 7.119835 3.959866 4.439282 6.969816 6.870733 8.515376 5.656743 2.731584 2.183713 8.358929 9.057729 1.092324 3.457030 3.910401 2.181694 3.456289 3.479358 6.612112 7.813618 9.269027 5.805850 9.037809 10.151279 0.000000 3.035854 5.869129 4.087725 4.079005 2.649795 7.129972 6.165208 8.521398 4.711234 6.846553 7.021775 8.997452 9.584429 8.265875 2.680192 2.178609 8.270663 9.482128 3.452725 1.093031 2.187647 3.911374 3.462247 6.432110 6.103566 10.090115 10.607664 8.892567 8.438303 10.441325 4.351990 0.000000 3.019314 3.022476 6.224708 7.565620 6.298346 10.033948 8.699674 11.178869 7.511777 8.695772 10.430026 11.132663 12.494809 9.984685 5.389849 3.931488 11.806113 12.780939 3.455590 3.455195 2.187742 2.186242 1.092290 7.809870 9.743279 12.120295 13.361304 10.164149 12.223633 13.839495 4.359415 4.366253 0.000000 0.2803788 0.0645093 0.0524433 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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12246 NPrTT= 62611 LenC2= 10330 LenP2D= 32942. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 4.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -901.939210773708 -901.959737063961 -0.020526290253 -902.144393643062 -0.184656579101 -902.160525882702 -0.016132239640 -902.206445963882 -0.045920081180 -902.209410292898 -0.002964329016 -902.210325962999 -0.000915670101 -902.210381345315 -0.000055382317 -902.210401507788 -0.000020162473 -902.210402031270 -0.000000523482 -902.210402113320 -0.000000082050 -902.210402131518 -0.000000018199 -902.210402131913 -0.000000000395 -902.210402132025 -0.000000000112 -902.210402132008 0.000000000016 -902.210402132 15 8.810051600631e+02 -5.264687076796e+03 1.893010983464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212152 IEndB= 212152 NGot= 402653184 MDV= 402521429 LenX= 402521429 LenY= 402457484 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. Fock matrices will be formed incrementally for 20 cycles. -9.63021962e-01 5.84600325e-01 -9.49800419e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014895310 -0.006197575 0.010133959 0.003293084 0.009480921 -0.016062235 0.003203271 0.002607116 -0.006203254 -0.048157203 -0.001050342 0.005995961 0.049434068 -0.002891499 0.006261796 0.007683924 -0.003839749 0.007858031 0.004223866 -0.004586819 0.018309589 -0.014131455 0.002953886 -0.006718767 0.006155913 0.003486028 -0.006103869 0.001770636 0.002356729 -0.017853325 0.020135922 -0.003293501 -0.003072849 -0.014192283 0.002286131 0.007262541 0.000569653 0.001219147 -0.016227120 0.012941900 -0.001190805 -0.011186207 -0.007119637 0.001606935 -0.004734843 -0.008874293 -0.004160936 0.007452087 -0.014428229 0.002445793 0.009753208 -0.003479022 -0.000918635 0.017078418 -0.009091672 0.004405575 -0.007574574 0.000186721 -0.006702333 0.011742540 -0.006290448 0.000312129 -0.000275909 -0.002611315 -0.002448832 0.004091645 0.012719210 0.002769290 -0.004895034 0.001006352 -0.000660370 0.000911784 0.000790111 -0.001072624 -0.001710618 -0.003183495 0.000639122 -0.001586304 -0.003822582 0.000998907 -0.002443730 -0.000624878 0.000180195 -0.003303817 0.001094000 -0.000328117 0.003316374 -0.004125389 0.000704940 0.001191870 0.001440761 -0.000240556 0.000586312 -0.000321901 0.001326321 -0.002354680 -0.001090901 -0.000196474 0.000361021 0.049434068 0.009841474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.221871820746 -902.222183949767 -0.000312129021 -902.222179388460 0.000004561307 -902.222185305422 -0.000005916962 -902.222185409270 -0.000000103848 -902.222185487252 -0.000000077982 -902.222185489384 -0.000000002131 -902.222185489576 -0.000000000192 -902.222185489688 -0.000000000112 -902.222185489691 -0.000000000004 -902.222185490 10 8.801720347960e+02 -5.232096511655e+03 1.877247605581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212152 IEndB= 212152 NGot= 402653184 MDV= 402521429 LenX= 402521429 LenY= 402457484 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.865902 -14.051924 -14.049385 -10.021126 -10.020136 -9.991448 -9.990252 -9.969646 -9.951780 -9.951350 -9.948749 -9.945782 -9.937949 -9.933636 -9.931152 -9.928185 -9.925575 -9.919221 -9.918424 -9.916848 -9.908099 -1.077694 -0.919912 -0.841388 -0.820492 -0.798910 -0.785924 -0.765215 -0.757320 -0.725336 -0.710512 -0.694016 -0.688732 -0.674377 -0.629590 -0.614402 -0.580075 -0.572190 -0.565237 -0.551958 -0.537638 -0.500438 -0.484843 -0.473956 -0.460970 -0.459308 -0.453250 -0.452985 -0.432874 -0.415166 -0.408970 -0.406047 -0.400763 -0.389376 -0.385500 -0.384480 -0.367302 -0.365761 -0.360944 -0.348820 -0.344658 -0.324813 -0.318532 -0.315102 -0.314201 -0.310068 -0.304626 -0.282219 -0.277287 -0.273877 -0.268835 -0.258567 -0.242961 -0.239698 -0.238750 -0.238252 -0.208208 -0.119034 -0.095898 -0.078518 -0.074765 -0.057196 -0.049472 -0.047021 -0.018269 0.000708 0.025794 0.035186 0.042341 0.044492 0.048267 0.050263 0.052073 0.057330 0.063693 0.079628 0.095337 0.100007 0.106418 0.112003 0.124724 0.126816 0.133905 0.141492 0.146180 0.151266 0.161148 0.166452 0.175040 0.179732 0.181859 0.189816 0.203969 0.215940 0.221721 0.229105 0.234565 0.235117 0.238707 0.244545 0.254372 0.254413 0.262674 0.277177 0.277248 0.281441 0.287382 0.299659 0.300026 0.312631 0.317993 0.327363 0.328980 0.330917 0.333440 0.334797 0.338817 0.343345 0.344194 0.353997 0.354709 0.361806 0.369530 0.373120 0.378781 0.383557 0.384431 0.385227 0.385575 0.388184 0.389619 0.392707 0.399970 0.402266 0.412900 0.417824 0.419915 0.423089 0.436574 0.437601 0.446517 0.451786 0.457447 0.467139 0.469838 0.479245 0.480972 0.497232 0.513664 0.522810 0.523939 0.539809 0.544873 0.554349 0.562450 0.564231 0.577149 0.587660 0.589841 0.600639 0.607521 0.618866 0.630829 0.635390 0.640192 0.678958 0.695494 0.697035 0.710230 0.748456 0.749857 0.756102 0.771217 0.789249 0.808270 0.836123 0.853013 0.886430 0.899753 0.918977 0.937280 0.949877 0.959512 0.968290 0.974247 0.984407 0.997945 1.003358 1.028270 1.030361 1.046966 1.071150 1.107860 1.132411 1.169525 1.171418 1.211797 1.219702 1.233464 1.242218 1.281794 1.311722 1.336293 1.390484 1.396408 1.455214 1.497164 1.553169 1.751534 7.230715 8.012770 22.234386 22.319878 22.459459 22.463424 22.491775 22.513607 22.565301 22.595629 22.600039 22.606878 22.653510 22.660193 22.668777 22.685279 22.720337 22.745709 22.755992 22.779303 31.466530 31.543258 41.493821 29.114666 22.046423 22.046134 15.952226 15.952718 15.956925 15.956935 15.953638 15.954093 15.953359 15.953399 15.953362 15.953704 15.953393 15.954064 15.954053 15.955145 15.953985 15.955684 15.955367 15.953403 2.289452 2.372295 1.453388 1.569033 1.666692 0.837271 1.353900 1.320498 1.492116 1.611915 1.436017 1.642359 1.666445 1.740266 1.716856 1.549052 1.524313 1.495253 1.731175 1.720418 1.173520 1.324567 1.433946 1.432351 1.334849 1.430264 1.433181 1.503197 1.420607 1.367651 1.165659 1.753587 1.306720 1.477832 0.950030 0.964465 1.394289 1.389952 1.365113 1.255813 1.122117 1.906396 1.488459 0.924519 1.506896 1.058140 1.079102 1.853784 0.852186 0.766415 1.004591 2.245783 1.215953 1.078957 1.213198 1.320538 1.650855 1.611435 1.469158 1.452073 1.441761 1.658450 1.448550 1.863705 1.695502 0.573582 0.394246 1.686688 0.853535 0.495561 2.050075 0.735322 0.198705 1.698812 1.709586 1.270988 1.176606 1.334204 1.237445 1.826230 1.175939 1.156523 1.519068 1.375692 1.390865 1.388034 2.057919 1.548428 1.325775 1.655881 1.508571 1.214547 1.250911 1.218000 1.274975 1.266558 1.603435 1.126193 1.568370 1.284973 1.312966 1.688850 1.253719 1.286011 1.689977 1.315176 1.839843 1.342204 2.007959 1.320066 1.417309 1.400428 1.744042 1.933545 1.426654 1.728048 2.164117 1.575147 1.993460 1.409541 2.111407 1.507007 1.640573 1.793511 2.111283 1.519312 2.069813 1.441922 2.102120 1.514146 1.866533 2.273067 2.550821 1.439469 1.208010 2.008535 2.389214 1.934074 1.492323 1.674235 2.150822 1.569571 1.023763 2.231999 1.386110 1.552042 2.462380 2.189328 1.915575 1.530054 2.002464 2.466891 2.362779 1.908773 1.508648 2.314625 2.459477 2.878863 2.555739 1.992120 2.282979 2.679589 3.132878 1.925199 2.478034 2.445817 2.326099 2.627769 2.265425 2.632665 1.826793 2.101584 2.243279 2.254665 2.254489 2.694458 2.692727 2.727211 2.831799 2.842148 2.985685 2.947781 2.844017 2.866667 2.922802 2.824982 2.780101 2.975718 3.018768 2.871524 2.850731 2.812303 2.875249 2.639818 2.979073 3.115249 3.148137 2.669010 2.754177 3.050512 2.899402 3.567818 2.907012 2.876685 2.941241 3.060419 4.063884 5.465533 3.312990 3.497775 57.406751 57.407352 57.405836 57.406894 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21542 0.78954 1.12242 1.34518 1.18936 0.32874 0.53699 0.38220 0.01609 0.01767 0.01667 1.21530 0.78943 1.36029 1.34221 0.95531 0.52145 0.53555 0.19477 0.02457 0.01788 0.00936 1.13243 0.85917 0.95793 0.90950 0.99307 1.22147 1.19525 0.17727 0.45244 0.37365 1.16009 0.82985 0.91072 0.83933 0.87794 0.88900 1.05176 0.09065 0.29281 0.21553 1.16010 0.82986 0.91340 0.83053 0.86288 0.88394 1.06751 0.06199 0.28569 0.22364 1.17434 0.81375 0.75050 0.48576 0.89864 0.78256 0.91998 -0.14978 0.19675 -0.07991 1.17428 0.81381 0.74717 0.48553 0.88191 0.81993 0.92317 -0.14268 0.21154 -0.10434 1.17435 0.81380 0.75440 0.45673 0.91740 0.77574 0.91348 -0.26863 0.19126 -0.11876 1.17453 0.81364 0.79134 0.35272 0.84747 0.83310 0.82089 -0.07290 0.20506 0.10437 1.17438 0.81397 0.75284 0.57682 0.94984 0.74961 0.90965 0.13441 0.22515 0.08640 1.17437 0.81395 0.75380 0.57776 0.96866 0.74732 0.90337 0.12176 0.22386 0.07403 1.17441 0.81396 0.75659 0.56327 0.94554 0.74580 0.91188 0.19776 0.23259 0.09673 1.17438 0.81399 0.75280 0.56074 0.92245 0.76579 0.92480 0.12975 0.24488 0.14382 1.17438 0.81412 0.75211 0.53427 0.91308 0.76713 0.93671 -0.04767 0.23933 0.15817 1.17446 0.81375 0.79209 0.30854 0.86932 0.83819 0.81708 -0.06915 0.20760 0.13241 1.17432 0.81386 0.75460 0.45592 0.88951 0.80927 0.92095 -0.07622 0.19637 -0.24812 1.17442 0.81408 0.75463 0.54677 0.91487 0.75042 0.93593 -0.02894 0.23832 0.15856 1.17441 0.81413 0.75484 0.54031 0.93237 0.75560 0.91782 0.10505 0.22888 0.01788 1.17434 0.81394 0.75097 0.56563 0.92940 0.78017 0.91472 0.08344 0.20881 0.08706 1.17435 0.81395 0.75284 0.56331 0.89428 0.77236 0.95499 -0.01644 0.19596 0.18748 1.17452 0.81397 0.74595 0.68333 0.85340 0.81235 0.86158 -0.01523 0.25727 0.00311 1.17452 0.81397 0.74700 0.67264 0.94038 0.81298 0.77369 0.00575 0.25506 -0.01206 1.17438 0.81402 0.75718 0.52397 0.95208 0.78045 0.88453 0.16731 0.18345 -0.07162 0.51414 0.22704 0.50729 0.17158 0.51507 0.23996 0.51562 0.24420 0.51519 0.24887 0.51529 0.25053 0.51564 0.25159 0.50874 0.21402 0.50580 0.19766 0.50798 0.21294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.039727 0.033884 -0.272165 -0.157676 -0.119540 0.207397 0.189693 0.390223 0.129788 -0.373075 -0.358877 -0.438537 -0.433397 -0.241630 0.115689 0.309531 -0.259064 -0.241295 -0.308480 -0.293089 -0.190260 -0.183940 -0.165754 0.258819 0.321131 0.244971 0.240176 0.235938 0.234180 0.232770 0.277240 0.296545 0.279077 0.00000 -1.08723529e+00 2.79293175e-01 -1.00381737e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7635 0.7099 -2.5514 3.8276 -130.7696 -156.2714 -147.4798 -1.5618 -0.5433 -2.2748 14.0706 -11.4311 -2.6395 -1.5618 -0.5433 -2.2748 -477.2250 -36.8895 36.6428 -109.5784 -2.0083 19.0994 -160.0842 -5.3114 14.9452 11.5259 -15199.9705 -352.7053 -2912.4700 162.7653 649.9791 266.0007 299.1146 716.3605 225.9926 -2957.4644 -3051.0045 -587.8982 18.1260 278.0489 82.7802 0 -902.2221855 5.758E-9 1.374E-4 10.4611822,-8.4987429,-1.9624394,-1.1611667,-0.4039046,-1.6912341 C01 [X(C18H10Br2N2O1)] -1.0872353 0.2792932 -1.0038174 @ 0.000084288 -0.000017522 0.000072362 0.000039702 0.000024640 -0.000117354 -0.000034305 -0.000150301 -0.000231098 0.000463268 0.000042374 0.000330613 -0.000505419 -0.000273788 0.000042796 0.000029237 -0.000044171 0.000190171 0.000212901 -0.000117346 0.000307735 -0.000177247 0.000034671 -0.000101752 -0.000013631 0.000154144 -0.000308186 -0.000103328 0.000041213 -0.000199737 0.000162767 0.000020911 -0.000037155 -0.000091672 -0.000049826 0.000103716 0.000079271 0.000054102 -0.000164935 0.000187982 0.000019011 -0.000026976 0.000050246 0.000336803 -0.000173385 -0.000143510 0.000007698 0.000135592 -0.000270801 0.000014930 -0.000048522 0.000078790 -0.000067658 0.000212148 0.000018129 0.000019572 -0.000147097 0.000102826 -0.000044771 0.000163442 -0.000220840 0.000043899 -0.000098760 -0.000131090 -0.000057751 0.000242524 0.000207631 0.000003937 -0.000061124 0.000049380 -0.000009826 0.000017130 0.000011206 -0.000012787 -0.000038829 -0.000003533 0.000015914 -0.000026850 -0.000019826 -0.000010931 -0.000013849 -0.000017175 -0.000014783 -0.000017798 0.000017549 0.000010652 0.000024310 -0.000020998 0.000014368 -0.000007885 -0.000000545 -0.000003553 0.000002313 -0.000017456 0.000015284 -0.000022959 -0.000023797 0.000000891 -0.000000603 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,19,20,23,8,16,22,21,6,7,15,9,2,1,5,4,3/E:(8,9)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s16;s16;s1s20;s2s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000259762 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H10Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.01339999999976 0 1 AuxInfo=1/0/N:18,17,14,13,12,11,10,19,20,23,8,16,22,21,6,7,15,9,2,1,5,4,3/E:(8,9)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s16;s16;s1s20;s2s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16607.inp" -scrdir="/scratch/" chk=000259762-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259762 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000140 0.018249 0.005249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.481738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.4546946509 252 582 252 77 77 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,19,20,23,8,16,22,21,6,7,15,9,2,1,5,4,3/E:(8,9)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s16;s16;s1s20;s2s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.803336 0.000000 6.671586 5.540050 0.000000 7.092947 7.554319 2.280029 0.000000 5.662582 6.684193 2.279244 1.431029 0.000000 10.075975 9.203519 3.827772 3.133041 4.505756 0.000000 8.991705 7.754924 2.477131 2.558189 3.685242 1.453358 0.000000 11.425223 10.052025 4.963637 4.574648 5.922757 1.452096 2.489265 0.000000 7.576830 6.969458 1.429454 1.345284 2.241597 2.550124 1.460014 3.849127 0.000000 9.449885 7.273490 2.790441 3.761045 4.632801 2.480250 1.410561 2.838858 2.458637 0.000000 10.049358 9.988795 4.454411 2.966766 4.390050 1.434966 2.547547 2.478852 3.028589 3.816911 0.000000 11.753637 9.638559 5.096561 5.328442 6.533383 2.499375 2.850846 1.432715 4.309199 2.439393 3.793791 0.000000 12.555366 11.468609 6.270930 5.527464 6.940600 2.493738 3.804532 1.434443 5.042057 4.273281 2.839619 2.488015 0.000000 10.858006 8.322033 4.209285 5.008733 6.001548 2.875234 2.467760 2.459359 3.779747 1.420849 4.308981 1.396266 3.767179 0.000000 5.382558 5.409647 1.412755 2.224393 1.337962 4.772178 3.610778 6.065651 2.226634 4.170354 5.041359 6.385086 7.265784 5.590909 0.000000 4.239750 4.239643 2.482095 3.658464 2.519188 6.169616 4.917997 7.404031 3.622321 5.224298 6.498840 7.575654 8.656229 6.624396 1.458530 0.000000 11.306473 11.379996 5.849963 4.284450 5.679925 2.461639 3.814201 2.837805 4.425816 4.940692 1.397994 4.270512 2.441834 5.129681 6.416556 7.875085 0.000000 12.508351 12.068391 6.642389 5.419249 6.846906 2.865459 4.317555 2.460362 5.276632 5.134067 2.460505 3.765917 1.394649 4.919417 7.418979 8.864415 1.429293 0.000000 4.774456 2.912398 2.882375 4.682169 3.774019 6.704560 5.315588 7.769308 4.271677 5.240228 7.289963 7.677222 9.119736 6.541265 2.501882 1.419966 8.687644 9.524176 0.000000 2.911350 4.776194 3.766914 4.364912 2.980362 7.218664 6.088420 8.538722 4.691391 6.553218 7.325526 8.842396 9.709661 7.967444 2.477806 1.421757 8.646911 9.762794 2.468361 0.000000 1.956389 4.227897 4.912547 5.754136 4.382358 8.530135 7.330448 9.808048 5.983513 7.642567 8.705800 10.006032 11.023780 9.031317 3.758006 2.430724 10.038529 11.131287 2.818083 1.404176 0.000000 4.224669 1.957759 4.288078 5.995246 4.946910 8.110667 6.717734 9.161995 5.669100 6.577613 8.678421 9.016638 10.520646 7.830965 3.775276 2.431085 10.074842 10.928868 1.406220 2.818440 2.417806 0.000000 2.911920 2.913256 5.156658 6.477182 5.225982 8.954373 7.633720 10.118015 6.425976 7.686770 9.337790 10.116454 11.421895 9.004578 4.297578 2.839198 10.713924 11.691760 2.466015 2.466400 1.413498 1.411142 0.000000 8.823391 6.220362 2.374461 3.987677 4.538786 3.468738 2.166076 3.932361 2.647875 1.093530 4.707320 3.424872 5.366763 2.178145 3.779662 4.589369 5.920763 6.204965 4.374823 5.983226 6.946540 5.652882 6.840702 0.000000 9.139402 9.588072 4.083575 2.177783 3.530993 2.183501 2.781629 3.468088 2.690564 4.180783 1.093080 4.676621 3.932693 4.958105 4.382739 5.830119 2.167887 3.453112 6.777769 6.509074 7.907890 8.127853 8.654457 4.892994 0.000000 12.827742 10.484833 6.160682 6.411564 7.629014 3.484858 3.947208 2.183291 5.405512 3.438128 4.660372 1.096383 2.700425 2.168910 7.468550 8.632637 4.891228 4.090935 8.667420 9.917608 11.060456 9.980525 11.121441 4.335697 5.620733 0.000000 13.553498 12.160885 7.146116 6.574536 7.974156 3.479921 4.670289 2.182899 5.995655 4.890042 3.935957 2.698011 1.096385 4.090117 8.221168 9.578790 3.442943 2.168550 9.946356 10.684772 11.973350 11.335004 12.300911 5.964075 5.029037 2.445211 0.000000 11.318839 8.211417 4.805933 5.928027 6.796412 3.969632 3.450184 3.454964 4.637084 2.178662 5.403484 2.168337 4.653991 1.094504 6.217873 7.086765 6.197883 5.892484 6.788166 8.479149 9.431596 7.980797 9.244138 2.497499 6.036444 2.508786 4.791000 0.000000 11.457044 12.038845 6.503955 4.661808 5.963448 3.451330 4.702810 3.933278 5.078692 5.921657 2.159411 5.365975 3.429456 6.201801 6.874437 8.319239 1.095490 2.187660 9.258911 8.939600 10.343420 10.616898 11.137012 6.853852 2.492123 5.967776 4.343741 7.277380 0.000000 13.475445 13.163099 7.725884 6.410536 7.827303 3.960627 5.412820 3.455655 6.348045 6.202002 3.446185 4.651713 2.165896 5.891965 8.463627 9.915287 2.191614 1.095266 10.605986 10.771670 12.151077 12.009421 12.748751 7.280289 4.349926 4.790203 2.506741 6.813721 2.514996 0.000000 5.866778 3.022826 2.534559 4.670972 4.069319 6.196248 4.755388 7.119835 3.959866 4.439282 6.969816 6.870733 8.515376 5.656743 2.731584 2.183713 8.358928 9.057729 1.092324 3.457030 3.910401 2.181694 3.456289 3.479358 6.612112 7.813618 9.269027 5.805850 9.037810 10.151279 0.000000 3.035854 5.869129 4.087725 4.079006 2.649795 7.129973 6.165208 8.521399 4.711235 6.846553 7.021776 8.997453 9.584429 8.265875 2.680192 2.178609 8.270663 9.482129 3.452725 1.093031 2.187646 3.911374 3.462247 6.432111 6.103566 10.090115 10.607665 8.892567 8.438303 10.441326 4.351990 0.000000 3.019314 3.022476 6.224709 7.565620 6.298346 10.033948 8.699675 11.178870 7.511777 8.695773 10.430027 11.132664 12.494809 9.984686 5.389849 3.931488 11.806113 12.780939 3.455590 3.455195 2.187742 2.186242 1.092290 7.809870 9.743279 12.120295 13.361304 10.164149 12.223634 13.839496 4.359415 4.366252 0.000000 C18H10Br2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,19,20,23,8,16,22,21,6,7,15,9,2,1,5,4,3/E:(8,9)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s16;s16;s1s20;s2s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2803788 0.0645093 0.0524433 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= 12246 NPrTT= 62611 LenC2= 10330 LenP2D= 32942. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 4.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -901.969091976723 -901.971939744782 -0.002847768059 -902.149192565727 -0.177252820945 -902.168410429407 -0.019217863680 -902.218072144044 -0.049661714636 -902.220997909312 -0.002925765269 -902.222042250824 -0.001044341512 -902.222152973851 -0.000110723027 -902.222184232219 -0.000031258368 -902.222185131145 -0.000000898926 -902.222185233894 -0.000000102749 -902.222185262400 -0.000000028505 -902.222185262932 -0.000000000533 -902.222185263039 -0.000000000107 -902.222185263032 0.000000000007 -902.222185263 15 8.801717945904e+02 -5.232096275233e+03 1.877247600729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212560 IEndB= 212560 NGot= 402653184 MDV= 402521021 LenX= 402521021 LenY= 402457076 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652598 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.28D+03 2.47D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 3.47D+02 3.39D+00. 99 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.41D+00 3.13D-01. 99 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.11D-03 7.43D-03. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 6.75D-07 1.15D-04. 26 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 6.94D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.10D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 519 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.504 2.457 302.519 0.030 0.257 85.592 778.851 4.835 694.412 0.112 0.888 129.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3909.300S 2018-02-20T17:47:41.000+01:00 -18.86590 -14.05193 -14.04938 -10.02113 -10.02014 -9.99145 -9.99026 -9.96965 -9.95178 -9.95136 -9.94876 -9.94579 -9.93795 -9.93363 -9.93116 -9.92818 -9.92558 -9.91922 -9.91842 -9.91684 -9.90809 -1.07769 -0.91991 -0.84139 -0.82050 -0.79891 -0.78593 -0.76522 -0.75732 -0.72534 -0.71051 -0.69402 -0.68873 -0.67438 -0.62959 -0.61440 -0.58008 -0.57219 -0.56524 -0.55196 -0.53764 -0.50044 -0.48485 -0.47396 -0.46097 -0.45931 -0.45325 -0.45298 -0.43288 -0.41517 -0.40897 -0.40604 -0.40076 -0.38937 -0.38550 -0.38449 -0.36730 -0.36576 -0.36095 -0.34882 -0.34466 -0.32481 -0.31853 -0.31510 -0.31420 -0.31007 -0.30462 -0.28222 -0.27729 -0.27386 -0.26884 -0.25857 -0.24296 -0.23970 -0.23875 -0.23825 -0.20821 -0.11903 -0.09590 -0.07853 -0.07477 -0.05719 -0.04947 -0.04702 -0.01827 0.00071 0.02578 0.03518 0.04234 0.04448 0.04826 0.05026 0.05206 0.05733 0.06368 0.07962 0.09533 0.10002 0.10641 0.11200 0.12472 0.12681 0.13390 0.14149 0.14619 0.15126 0.16115 0.16645 0.17503 0.17973 0.18186 0.18981 0.20398 0.21595 0.22173 0.22908 0.23456 0.23510 0.23866 0.24454 0.25439 0.25443 0.26269 0.27715 0.27722 0.28143 0.28743 0.29965 0.29997 0.31262 0.31794 0.32737 0.32899 0.33095 0.33343 0.33482 0.33881 0.34333 0.34419 0.35401 0.35470 0.36180 0.36953 0.37309 0.37876 0.38355 0.38443 0.38523 0.38555 0.38820 0.38962 0.39269 0.39997 0.40227 0.41289 0.41780 0.41989 0.42307 0.43653 0.43759 0.44648 0.45177 0.45742 0.46712 0.46982 0.47924 0.48094 0.49721 0.51365 0.52280 0.52394 0.53982 0.54486 0.55434 0.56244 0.56425 0.57714 0.58765 0.58984 0.60063 0.60752 0.61886 0.63085 0.63540 0.64017 0.67897 0.69550 0.69702 0.71023 0.74846 0.74987 0.75605 0.77120 0.78924 0.80825 0.83611 0.85302 0.88641 0.89977 0.91894 0.93727 0.94987 0.95951 0.96826 0.97426 0.98442 0.99798 1.00337 1.02825 1.03038 1.04695 1.07109 1.10788 1.13246 1.16952 1.17139 1.21180 1.21967 1.23345 1.24222 1.28178 1.31172 1.33629 1.39046 1.39640 1.45522 1.49718 1.55318 1.75151 7.23073 8.01281 22.23438 22.31987 22.45946 22.46342 22.49177 22.51361 22.56530 22.59563 22.60004 22.60688 22.65350 22.66019 22.66878 22.68528 22.72033 22.74571 22.75599 22.77930 31.46653 31.54326 41.49382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.039728 0.033919 -0.272153 -0.157688 -0.119503 0.207555 0.189621 0.390366 0.129898 -0.373040 -0.358974 -0.438642 -0.433547 -0.241702 0.115607 0.309375 -0.259098 -0.241254 -0.308538 -0.293066 -0.190294 -0.183801 -0.165844 0.258782 0.321140 0.245006 0.240211 0.235972 0.234211 0.232754 0.277307 0.296588 0.279104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br O N N C C C C C C C C C C C C C C C C C C 0.039728 0.033919 -0.272153 -0.157688 -0.119503 0.207555 0.189621 0.390366 0.129898 -0.114258 -0.037834 -0.193636 -0.193336 -0.005730 0.115607 0.309375 -0.024888 -0.008500 -0.031230 0.003522 -0.190294 -0.183801 0.113260 0.00000 9.83607631e-01 1.14055879e+00 4.04759174e-03 4.65504213e+02 2.45728264e+00 3.02518901e+02 3.01531327e-02 2.56652445e-01 8.55915220e+01 -7.1974 -1.6649 -0.0004 -0.0004 0.0003 3.1790 10.9285 22.8037 34.4775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9762 22.7872 34.4675 77.5266 85.0120 98.3090 111.0081 137.6109 163.3680 171.8073 180.8248 185.7757 243.5300 245.4906 293.3047 325.1962 332.5477 350.2409 391.8262 423.3263 439.6507 471.1711 496.1633 509.5533 525.8630 528.3192 548.8619 558.3191 633.1168 654.9690 665.5887 682.5555 709.9527 712.1923 739.9967 756.2297 788.0207 788.4656 805.8222 829.6202 877.6708 879.5449 897.3820 903.0311 904.0853 922.5965 930.4092 936.0443 965.8473 975.2094 978.9090 995.6298 1019.0020 1028.6502 1041.0614 1083.4588 1099.5035 1101.7979 1116.3890 1154.4847 1176.8843 1185.4023 1217.7583 1238.6344 1261.4981 1270.7461 1284.5114 1367.7431 1375.2647 1384.4605 1397.5237 1413.0841 1414.8682 1441.5960 1447.6654 1491.5943 1513.7685 1520.6464 1550.7190 1584.2553 1591.7943 1595.3401 1630.7459 3125.7144 3130.7732 3139.3423 3154.4733 3155.9955 3166.7271 3174.8158 3180.3821 3183.5702 3185.7179 6.1655 9.2132 11.4262 11.5063 5.7299 18.3692 8.8124 6.7573 12.2552 4.6819 4.1135 4.4705 14.1499 4.8448 9.0204 6.1780 7.5242 6.8644 8.5141 3.4511 4.9850 3.2325 6.8204 5.2887 7.2316 5.0533 3.9959 7.2455 3.7884 6.5636 4.5166 3.2606 4.4069 10.2316 10.1402 1.4544 5.4615 1.7583 5.9356 1.7434 1.5013 13.7221 1.5525 1.4428 13.5725 1.4378 7.2064 1.4340 10.7160 6.5788 1.3651 1.3962 1.3166 3.0259 4.9820 2.2262 2.1070 1.6354 2.7892 1.4626 1.3588 1.3562 1.8578 1.9425 1.3201 2.9224 1.7134 7.0763 2.1362 3.2539 3.1715 3.1633 6.3721 2.5633 2.1484 6.5093 8.9985 4.2546 7.8105 6.9623 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