Gaussian 09 GINC-KIMIK2019 CBGUSER 000146034 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.03409999999985 0 1 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22667.inp" -scrdir="/scratch/" chk=000146034.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146034 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 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R32 1 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 11 28 13 31 16 9 9 10 16 25 19 11 13 21 12 22 14 15 23 24 17 26 18 27 20 19 29 19 30 32 1.7711 1.7711 1.4314 0.9722 1.4219 0.9724 1.2302 1.2549 1.2548 1.4508 1.3829 1.0159 1.4199 1.5439 1.5333 1.0976 1.5119 1.0966 1.3845 1.3848 1.095 1.0956 1.3948 1.0861 1.3949 1.0857 1.5109 1.3949 1.0871 1.3951 1.087 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 10 10 16 6 6 7 8 8 8 11 11 13 3 3 3 10 10 12 11 11 14 4 4 4 10 10 23 12 12 17 12 12 18 5 5 8 14 14 19 15 15 19 9 9 17 1 1 1 2 2 16 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 31 16 25 25 7 19 19 11 13 21 13 21 21 10 12 22 12 22 22 14 15 15 10 23 24 23 24 24 17 26 26 18 27 27 8 20 20 19 29 29 19 30 30 17 18 18 2 16 32 16 32 32 108.692 107.076 122.1343 118.0073 119.6931 122.0292 118.9758 118.995 109.5915 109.3692 107.9404 114.1703 109.5869 105.9618 109.2897 107.0352 106.8128 113.9725 109.7706 109.684 119.2806 119.2451 121.4743 111.6139 108.1149 107.8577 110.4119 110.6731 108.0431 119.2709 121.4088 119.3204 119.263 121.8191 118.9154 124.9416 122.6481 112.4102 120.0056 117.978 122.0164 119.9953 117.9825 122.0222 120.0134 119.9957 119.9909 111.101 108.1025 108.3982 108.0664 108.4592 112.7429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 31 31 31 16 16 16 25 25 25 10 10 25 25 6 6 7 7 8 8 8 13 13 13 21 21 21 8 8 8 11 11 11 21 21 21 3 3 10 10 22 22 11 11 15 15 11 11 14 14 12 12 26 26 12 12 27 27 5 5 5 8 8 8 14 14 29 29 15 15 30 30 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 13 13 13 10 10 10 10 10 10 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 10 12 22 10 23 24 11 13 21 11 13 21 5 20 5 20 17 18 17 18 3 12 22 3 12 22 3 12 22 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 17 26 17 26 18 27 18 27 19 29 19 29 19 30 19 30 1 2 32 1 2 32 9 18 9 18 9 17 9 17 37.0976 -86.7825 155.7915 -179.836 -58.2134 58.3877 148.0234 -86.1164 28.7317 -36.6673 89.1928 -155.9591 -0.0061 179.917 -175.2385 4.6846 0.0006 -179.9636 179.9749 0.0107 -174.258 -54.5678 68.9055 62.6766 -177.6332 -54.1599 -55.9845 63.7057 -172.821 -63.4923 176.2237 56.6433 59.6936 -60.5904 179.8292 -179.606 60.11 -59.4703 -114.9696 64.9888 124.0755 -55.9661 0.5553 -179.4862 179.9693 -0.0722 0.0118 179.9704 -179.9694 -0.5361 -0.0119 179.4213 -0.0131 179.9872 -179.9725 0.0278 0.0132 179.8868 -179.4366 0.437 -60.1769 60.1569 -179.984 119.898 -119.7681 0.0909 -179.9494 0.0147 0.0502 -179.9856 179.9494 -0.0148 0.081 -179.8831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 11628 NPrTT= 58424 LenC2= 9864 LenP2D= 31019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.14D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00236 0.00457 0.00713 0.00756 0.01058 0.01299 0.01428 0.01518 0.01748 0.01946 0.01954 0.02154 0.02158 0.02159 0.02188 0.02229 0.02279 0.02331 0.03649 0.04312 0.04570 0.05059 0.05873 0.05998 0.06393 0.06702 0.07255 0.08757 0.09707 0.10246 0.11159 0.13347 0.14731 0.15488 0.15929 0.15996 0.16010 0.16062 0.16224 0.16676 0.16717 0.18850 0.19308 0.20851 0.21919 0.22027 0.22338 0.23152 0.23987 0.24176 0.24496 0.24937 0.24988 0.25007 0.25043 0.25390 0.25739 0.27057 0.27423 0.30973 0.31724 0.32001 0.33973 0.34243 0.34271 0.34444 0.34547 0.35157 0.35186 0.35246 0.35370 0.37613 0.39523 0.40822 0.41527 0.42502 0.43023 0.43963 0.45267 0.46532 0.46743 0.48633 0.48965 0.49023 0.52781 0.52967 0.79830 0.81479 0.90441 RFO step: Lambda=-9.00798990D-08. 1 2 3 0.00210410 0.00000301 0.00000000 0.00000268 0.00000003 0.00000003 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 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 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 3.50889 3.52453 2.81199 1.87522 2.79690 1.86525 2.38744 2.44092 2.43886 2.78250 2.60733 1.93746 2.80753 2.94726 2.90725 2.08879 2.87737 2.08614 2.68467 2.68494 2.08948 2.09300 2.65787 2.07062 2.66337 2.07013 2.90509 2.66908 2.06534 2.66560 2.06526 2.07505 1.89684 1.92687 2.13312 2.00676 2.12542 2.16579 2.05769 2.05970 1.96294 1.89042 1.87234 1.91066 1.91817 1.90829 1.88285 1.92533 1.79984 2.03630 1.88462 1.91954 2.06368 2.13869 2.07861 1.83130 1.94483 1.92696 1.90689 1.92140 1.93005 2.11460 2.08092 2.08765 2.10405 2.10923 2.06938 2.16413 2.14957 1.96946 2.06534 2.13107 2.08678 2.07412 2.12107 2.08793 2.07491 2.07861 2.12966 1.93728 1.91786 1.85470 1.90998 1.84982 1.99307 1.50398 -0.73855 -2.78786 -3.01005 -0.94849 1.20348 2.01075 -2.15846 -0.10039 -1.32970 0.78428 2.84234 -0.08748 3.06156 -3.01683 0.13220 -0.01160 3.12649 3.12846 -0.01663 -3.10421 -0.92660 1.24472 1.07662 -3.02896 -0.85764 -1.01956 1.15805 -2.95382 -0.89141 -2.97851 1.18199 1.25459 -0.83251 -2.95519 -2.92639 1.26970 -0.85299 -1.48198 1.58755 2.64529 -0.56837 0.49185 -2.72180 3.07417 -0.06025 0.00210 -3.13232 -3.07078 0.10617 -0.00184 -3.10808 -0.00273 3.13928 3.13167 -0.00951 0.00225 -3.12691 3.10929 -0.01987 -0.98151 1.14989 -3.06332 2.15271 -1.99908 0.07090 3.14118 0.00319 -0.00082 -3.13881 -3.14095 -0.00297 -0.01154 3.12643 -0.00011 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00038 0.00019 0.00002 0.00006 0.00000 -0.00003 -0.00011 -0.00010 -0.00006 0.00005 0.00000 0.00021 0.00001 0.00005 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00014 -0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00014 0.00003 -0.00005 0.00003 0.00011 0.00007 -0.00003 -0.00004 0.00022 0.00005 -0.00006 -0.00004 -0.00019 0.00001 -0.00015 0.00014 -0.00016 0.00005 0.00013 -0.00003 0.00015 -0.00017 0.00002 0.00008 -0.00001 -0.00009 0.00006 0.00004 -0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00006 -0.00004 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00007 0.00019 0.00007 -0.00016 -0.00013 0.00009 -0.00079 -0.00085 -0.00079 0.00105 0.00116 0.00101 -0.00077 -0.00064 -0.00063 -0.00030 -0.00017 -0.00016 0.00031 0.00020 -0.00018 -0.00029 -0.00002 -0.00001 0.00014 0.00016 0.00102 0.00112 0.00121 0.00083 0.00093 0.00103 0.00096 0.00106 0.00115 -0.00029 -0.00035 -0.00034 -0.00001 -0.00007 -0.00005 -0.00026 -0.00032 -0.00030 -0.00160 -0.00154 -0.00155 -0.00149 -0.00173 -0.00167 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00018 0.00003 0.00024 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00008 -0.00021 -0.00012 0.00155 0.00148 0.00126 0.00165 0.00159 0.00137 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00010 -0.00009 -0.00044 0.00027 -0.00002 0.00004 -0.00005 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00015 0.00004 -0.00004 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00010 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 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0.00011 0.00013 0.00002 0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00058 0.00066 0.00017 0.00006 0.00001 -0.00001 -0.00002 -0.00008 -0.00008 -0.00009 0.00004 -0.00001 0.00022 0.00003 -0.00010 0.00004 -0.00006 -0.00001 -0.00006 0.00003 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00012 0.00000 -0.00007 0.00009 0.00006 0.00009 -0.00004 -0.00005 0.00012 -0.00003 -0.00006 -0.00006 0.00001 0.00001 -0.00006 0.00010 -0.00017 -0.00004 0.00014 0.00001 0.00027 -0.00025 -0.00002 -0.00009 0.00009 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00003 -0.00002 0.00001 0.00005 -0.00006 -0.00001 -0.00003 0.00004 -0.00006 -0.00001 0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00037 0.00025 -0.00033 -0.00026 -0.00005 -0.00125 -0.00123 -0.00119 0.00282 0.00278 0.00284 -0.00109 -0.00111 -0.00114 -0.00064 -0.00066 -0.00069 0.00026 0.00008 -0.00022 -0.00040 0.00010 0.00009 0.00015 0.00015 0.00061 0.00067 0.00077 0.00061 0.00067 0.00077 0.00063 0.00069 0.00079 -0.00016 -0.00020 -0.00022 -0.00006 -0.00010 -0.00013 -0.00008 -0.00012 -0.00014 -0.00226 -0.00231 -0.00223 -0.00229 -0.00240 -0.00246 -0.00009 -0.00012 -0.00003 -0.00005 0.00013 0.00046 0.00008 0.00041 -0.00007 0.00003 -0.00004 0.00005 -0.00004 0.00003 -0.00036 -0.00029 0.00448 0.00452 0.00393 0.00466 0.00470 0.00410 0.00011 0.00012 0.00001 0.00002 -0.00006 -0.00007 -0.00012 -0.00013 3.50831 3.52519 2.81216 1.87528 2.79691 1.86524 2.38742 2.44084 2.43878 2.78241 2.60737 1.93745 2.80775 2.94729 2.90715 2.08883 2.87731 2.08613 2.68461 2.68497 2.08947 2.09300 2.65791 2.07062 2.66337 2.07013 2.90505 2.66903 2.06535 2.66557 2.06526 2.07504 1.89672 1.92687 2.13305 2.00686 2.12548 2.16587 2.05766 2.05965 1.96306 1.89039 1.87229 1.91060 1.91818 1.90830 1.88279 1.92543 1.79967 2.03626 1.88476 1.91955 2.06395 2.13844 2.07858 1.83122 1.94492 1.92693 1.90687 1.92143 1.93006 2.11460 2.08097 2.08760 2.10409 2.10920 2.06935 2.16415 2.14962 1.96940 2.06534 2.13104 2.08681 2.07406 2.12106 2.08800 2.07489 2.07859 2.12970 1.93729 1.91823 1.85495 1.90965 1.84956 1.99302 1.50273 -0.73979 -2.78905 -3.00723 -0.94571 1.20632 2.00966 -2.15957 -0.10153 -1.33034 0.78362 2.84165 -0.08722 3.06164 -3.01706 0.13180 -0.01150 3.12658 3.12862 -0.01648 -3.10360 -0.92593 1.24549 1.07723 -3.02828 -0.85687 -1.01893 1.15874 -2.95303 -0.89157 -2.97871 1.18177 1.25453 -0.83261 -2.95532 -2.92647 1.26958 -0.85313 -1.48423 1.58524 2.64306 -0.57066 0.48945 -2.72426 3.07408 -0.06037 0.00207 -3.13238 -3.07065 0.10663 -0.00176 -3.10767 -0.00280 3.13931 3.13162 -0.00946 0.00222 -3.12688 3.10893 -0.02017 -0.97703 1.15441 -3.05939 2.15737 -1.99437 0.07501 3.14128 0.00331 -0.00081 -3.13878 -3.14100 -0.00303 -0.01167 3.12630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.009272 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.872726e-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 R32 1 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 11 28 13 31 16 9 9 10 16 25 19 11 13 21 12 22 14 15 23 24 17 26 18 27 20 19 29 19 30 32 1.8568 1.8651 1.488 0.9923 1.4801 0.987 1.2634 1.2917 1.2906 1.4724 1.3797 1.0253 1.4857 1.5596 1.5384 1.1053 1.5226 1.1039 1.4207 1.4208 1.1057 1.1076 1.4065 1.0957 1.4094 1.0955 1.5373 1.4124 1.0929 1.4106 1.0929 1.0981 -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 = -0.0001|-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 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 11 13 10 10 16 6 6 7 8 8 8 11 11 13 3 3 3 10 10 12 11 11 14 4 4 4 10 10 23 12 12 17 12 12 18 5 5 8 14 14 19 15 15 19 9 9 17 1 1 1 2 2 16 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 31 16 25 25 7 19 19 11 13 21 13 21 21 10 12 22 12 22 22 14 15 15 10 23 24 23 24 24 17 26 26 18 27 27 8 20 20 19 29 29 19 30 30 17 18 18 2 16 32 16 32 32 108.6809 110.4013 122.2187 114.9791 121.7779 124.0905 117.8972 118.0122 112.468 108.3131 107.2774 109.4729 109.9028 109.3371 107.8794 110.3134 103.1232 116.6713 107.9806 109.9818 118.2404 122.5378 119.0953 104.9259 111.4306 110.4065 109.2569 110.0878 110.5837 121.1575 119.2278 119.6134 120.5531 120.8502 118.5666 123.9957 123.1613 112.8416 118.3354 122.1011 119.5635 118.838 121.5283 119.6298 118.8838 119.0956 122.0203 110.998 109.8853 106.2663 109.4338 105.9871 114.1945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 31 31 31 16 16 16 25 25 25 10 10 25 25 6 6 7 7 8 8 8 13 13 13 21 21 21 8 8 8 11 11 11 21 21 21 3 3 10 10 22 22 11 11 15 15 11 11 14 14 12 12 26 26 12 12 27 27 5 5 5 8 8 8 14 14 29 29 15 15 30 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 11 11 11 13 13 13 10 10 10 10 10 10 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 10 12 22 10 23 24 11 13 21 11 13 21 5 20 5 20 17 18 17 18 3 12 22 3 12 22 3 12 22 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 17 26 17 26 18 27 18 27 19 29 19 29 19 30 19 30 1 2 32 1 2 32 9 18 9 18 9 17 9 86.1715 -42.316 -159.7326 -172.4634 -54.3445 68.9542 115.2073 -123.6705 -5.752 -76.1864 44.9358 162.8544 -5.0122 175.4143 -172.8519 7.5746 -0.6646 179.1349 179.2478 -0.9528 -177.8581 -53.0903 71.317 61.6858 -173.5464 -49.1391 -58.4162 66.3516 -169.2411 -51.0741 -170.656 67.7232 71.8827 -47.6993 -169.3201 -167.6698 72.7482 -48.8725 -84.911 90.9601 151.5639 -32.5651 28.1812 -155.9477 176.1369 -3.4522 0.1201 -179.469 -175.9427 6.083 -0.1055 -178.0798 -0.1563 179.8676 179.4313 -0.5449 0.1292 -179.1586 178.1491 -1.1387 -56.2363 65.8838 -175.5152 123.3414 -114.5386 4.0625 179.9761 0.1828 -0.0471 -179.8404 -179.963 -0.1702 -0.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920935 0.000000 6.924545 7.283812 0.000000 6.387345 5.277226 3.589859 0.000000 3.097925 3.096971 5.107241 4.404991 0.000000 6.977077 9.275265 7.043208 9.063924 8.163544 0.000000 6.612971 9.154557 6.860678 9.204834 7.513800 2.195306 0.000000 3.648788 3.647120 3.692427 2.906579 2.318352 6.996025 6.902319 0.000000 6.350701 8.703016 6.270764 8.468673 7.266279 1.254900 1.254758 6.297444 0.000000 4.885078 4.882302 2.427429 2.445181 2.867672 7.283597 7.041442 1.450793 6.484083 0.000000 5.708512 6.087097 1.431398 3.013943 4.249702 6.403861 6.403900 2.447518 5.701035 1.543852 0.000000 5.319680 6.400710 2.366972 4.399742 4.575376 4.921149 4.921313 2.929346 4.189184 2.562389 1.511852 0.000000 5.876494 5.105891 3.006750 1.421909 3.443778 8.750805 8.561687 2.435417 7.987684 1.533278 2.583193 3.935492 0.000000 5.660848 6.847711 3.395572 5.048129 5.546833 4.121819 4.721599 3.660599 3.714245 3.645318 2.499968 1.384460 4.917093 0.000000 5.157685 6.666658 2.955490 5.321160 4.422441 4.721629 4.121991 3.459264 3.714277 3.077318 2.499794 1.384788 4.535764 2.415855 0.000000 2.661241 2.660664 4.821875 3.886556 1.230218 7.502421 7.167472 1.382933 6.738029 2.480258 3.699798 3.969807 3.239876 4.725749 4.114086 0.000000 5.834189 7.513608 4.555101 6.395810 6.274144 2.727790 3.570006 4.662141 2.437894 4.805251 3.781664 2.398012 6.184989 1.394785 2.789673 5.494518 0.000000 5.347354 7.349043 4.237316 6.613585 5.306187 3.569998 2.727825 4.505884 2.437818 4.390084 3.781682 2.398321 5.886489 2.789739 1.394926 4.978278 2.416055 0.000000 5.684590 7.747029 4.895164 7.073685 6.169435 2.305937 2.306043 5.018890 1.419918 5.107325 4.281118 2.769266 6.594940 2.416000 2.416138 5.605141 1.394893 1.395056 0.000000 1.771053 1.771084 6.053578 4.810274 2.408653 7.531879 7.420753 2.405899 6.938840 3.787935 4.774985 4.814637 4.500251 5.216227 5.038009 1.510868 5.788630 5.628625 5.978885 0.000000 4.851336 5.141842 2.649183 3.348949 2.522479 7.370312 6.796773 2.071371 6.427537 1.097616 2.173567 2.844848 2.116911 4.124650 2.840779 2.586543 5.105254 4.137786 5.110774 4.045159 0.000000 6.133797 6.227802 2.039471 2.664119 4.882655 6.678981 7.010147 2.771962 6.157786 2.175156 1.096591 2.145941 2.792127 2.564346 3.400462 4.145604 3.957006 4.543862 4.763887 5.015834 3.076157 0.000000 6.801117 6.138996 2.711603 2.046749 4.200449 9.176557 8.890521 3.387071 8.365620 2.172835 2.847165 4.264071 1.095040 5.336440 4.773718 4.181412 6.611777 6.166656 6.963709 5.525334 2.450042 3.135241 0.000000 5.647615 4.534351 3.990980 2.043913 2.959715 9.404369 9.090923 2.673395 8.598803 2.176547 3.526451 4.733887 1.095593 5.745138 5.159998 3.005130 6.939210 6.463187 7.248372 4.247086 2.449942 3.800769 1.772743 0.000000 3.838019 3.780669 3.995434 2.967919 3.206537 6.733282 6.957802 1.015946 6.201154 2.126315 2.609174 2.976881 2.965858 3.321631 3.796813 2.082445 4.344451 4.717846 4.948602 2.516942 2.956416 2.563700 3.937091 3.339012 0.000000 6.133730 6.957414 3.649722 4.764430 6.007315 4.770873 5.676554 3.871634 4.582546 3.905759 2.718290 2.159570 4.942718 1.086144 3.404633 5.065681 2.146821 3.875829 3.395639 5.452250 4.612443 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 0.74385 1.22401 0.97429 1.01151 1.09126 0.91012 1.79536 1.79222 1.80038 0.22768 0.22807 0.22721 0.83233 0.79085 0.89706 0.75511 0.71832 0.86821 0.74385 1.22401 0.97427 1.01152 1.09078 0.90992 1.78372 1.80064 1.80366 0.22872 0.22728 0.22699 0.68341 0.89897 0.93821 0.50323 0.89891 0.94436 1.13230 0.85947 0.94535 0.91168 1.34039 1.11497 1.00458 0.51820 0.37467 0.19804 1.13226 0.85959 0.93880 0.90243 1.11925 1.28286 1.07001 0.34009 0.46434 0.34279 1.13248 0.85920 0.97475 0.84191 1.04220 1.29937 1.05680 0.35148 0.42449 0.21119 1.13267 0.85889 0.98557 0.92153 1.17239 1.12554 1.02236 0.35540 0.38056 0.24562 1.13267 0.85888 0.98589 0.92121 1.25056 1.06669 1.00260 0.39770 0.34784 0.23384 1.15914 0.83110 0.82507 0.71170 1.15484 0.97162 0.99475 0.44669 0.11757 0.16244 1.15952 0.83050 0.89809 0.58137 1.01730 0.99294 0.96250 0.20229 0.26768 0.05266 1.17431 0.81404 0.73440 0.56820 0.89658 0.80365 0.92118 0.02675 0.04067 0.15633 1.17434 0.81389 0.73490 0.66251 0.89215 0.78291 0.91402 0.05709 0.07537 0.25978 1.17436 0.81383 0.76466 0.34257 0.88583 0.78974 0.93470 -0.08501 0.07009 -0.36987 1.17433 0.81415 0.74384 0.61281 0.91411 0.95424 0.75193 0.16146 0.18797 0.04021 1.17433 0.81399 0.75080 0.56467 0.89108 0.81427 0.94076 0.14385 0.20987 0.16924 1.17430 0.81397 0.75065 0.54185 0.89770 0.81106 0.94103 0.12877 0.18712 0.11602 1.17445 0.81419 0.79061 0.13810 0.77488 0.87502 0.87214 0.14865 0.00279 0.02255 1.17435 0.81399 0.75561 0.55570 0.89862 0.78656 0.94345 0.14652 0.17025 0.12327 1.17435 0.81398 0.75493 0.56809 0.88610 0.79650 0.94697 0.12470 0.19388 0.13931 1.17428 0.81396 0.76972 0.30927 0.81699 0.84591 0.96454 0.00028 0.13772 -0.21171 1.17436 0.81387 0.71663 0.96949 0.78829 0.85328 0.96893 0.12269 0.16400 0.27083 0.51440 0.22821 0.51827 0.20083 0.52052 0.27483 0.51954 0.23848 0.49509 0.18556 0.51811 0.22454 0.51967 0.23841 0.49863 0.15830 0.51068 0.19782 0.51028 0.19789 0.49533 0.13752 0.51271 0.16177 4.6305 4.7765 1.5266 6.8255 -153.8596 -141.6467 -123.6325 7.5684 3.8551 -8.3086 -14.1467 -1.9338 16.0805 7.5684 3.8551 -8.3086 72.1613 118.3585 -9.6110 -24.7252 163.3982 9.8633 -53.6178 62.9238 -7.8492 -18.6296 -6994.3021 -3416.4387 -635.9009 365.7047 23.4531 472.2973 40.0048 -50.4252 21.5048 -1574.7704 -1265.8632 -625.6825 -8.1141 -24.0152 109.2288 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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067306 0.000000 7.036125 7.378937 0.000000 6.273244 5.550131 3.667514 0.000000 3.208439 3.287604 4.858860 4.805867 0.000000 7.176456 9.821051 7.086539 9.082432 7.582429 0.000000 6.252899 8.886235 7.131413 9.158625 6.483204 2.280965 0.000000 3.797441 3.717881 3.789510 2.676298 2.334329 7.516332 7.112553 0.000000 6.266201 8.845342 6.427498 8.453209 6.461085 1.291681 1.290588 6.658965 0.000000 5.078850 4.944175 2.464085 2.393816 2.879737 7.573368 7.235284 1.472436 6.722134 0.000000 5.687233 6.208310 1.488039 2.975079 3.919826 6.511744 6.534302 2.521061 5.817422 1.559625 0.000000 5.175178 6.433660 2.470995 4.299077 3.897387 5.033114 5.034623 3.058038 4.297722 2.623502 1.522638 0.000000 6.211404 5.422683 2.925464 1.480055 4.035683 8.945558 8.741595 2.440990 8.168856 1.538449 2.529622 3.933496 0.000000 5.882713 7.487390 3.248978 5.062990 5.189159 4.179528 4.801908 4.171462 3.777871 3.867427 2.526620 1.420666 4.997805 0.000000 4.580576 6.074776 3.361135 5.190017 3.190140 4.808666 4.188069 3.297088 3.785114 3.079746 2.581528 1.420806 4.581027 2.449494 0.000000 2.784415 2.783858 4.763542 3.968731 1.263380 7.576199 6.798768 1.379740 6.584233 2.497605 3.568699 3.693954 3.553869 4.862564 3.381823 0.000000 6.063055 8.137492 4.480763 6.400063 5.805979 2.773955 3.652544 5.185129 2.495871 5.051998 3.834045 2.462548 6.306702 1.406485 2.839512 5.606326 0.000000 4.795895 6.848201 4.562003 6.501941 4.099593 3.652698 2.779369 4.504624 2.497014 4.471797 3.868872 2.457836 5.979105 2.828209 1.409397 4.371512 2.469286 0.000000 5.548351 7.831778 4.995975 6.997911 5.328346 2.381484 2.382000 5.298460 1.485681 5.269644 4.332069 2.812041 6.695846 2.420511 2.427744 5.376917 1.412417 1.410574 0.000000 1.856826 1.865101 6.120962 4.707949 2.466617 8.049580 7.315091 2.431817 7.137346 3.834509 4.795357 4.795621 4.677714 5.728378 4.515101 1.537306 6.326303 5.242025 6.092197 0.000000 5.171312 4.977527 2.696161 3.357340 2.403366 7.703626 7.071757 2.087249 6.726909 1.105342 2.197258 2.942476 2.171353 4.329599 2.943590 2.541239 5.364497 4.313327 5.331316 4.051382 0.000000 6.060509 6.532927 2.044232 2.536552 4.700104 6.796318 7.129350 2.847033 6.273727 2.171195 1.103940 2.164696 2.652813 2.639954 3.446436 4.094111 4.036038 4.607149 4.816315 5.092139 3.083882 0.000000 7.162167 6.480224 2.453663 2.146863 4.800918 9.149260 9.030050 3.394121 8.414605 2.170588 2.656464 4.146089 1.105705 5.126767 4.889247 4.489685 6.468742 6.280699 6.934822 5.714421 2.584682 2.785454 0.000000 6.269478 4.963155 3.853412 2.135512 3.939236 9.754247 9.351909 2.757751 8.894316 2.182658 3.492527 4.782170 1.107566 5.950816 5.196971 3.558016 7.201593 6.587466 7.449251 4.603382 2.441975 3.723037 1.819449 0.000000 4.043638 3.831618 4.242031 2.245505 3.250328 7.871721 7.695147 1.025260 7.136564 2.119958 2.925475 3.559686 2.604116 4.427502 4.051110 2.108262 5.489732 5.187670 5.790907 2.578990 2.973493 2.856517 3.610649 2.972037 0.000000 6.590730 7.993884 3.288046 4.841025 5.925554 4.839970 5.773898 4.533643 4.661137 4.153428 2.704595 2.176942 5.003189 1.095723 3.440104 5.447925 2.168382 3.923888 3.417149 6.259943 4.799258 2.390066 5.039195 6.044472 4.588525 0.000000 4.347162 5.445253 3.526217 5.091735 2.306617 5.769358 4.830196 2.993770 4.654263 2.770559 2.824863 2.194313 4.263260 3.450528 1.095465 2.814979 3.934508 2.159401 3.414638 4.111572 2.301153 3.820045 4.637156 4.673629 3.920280 4.356237 0.000000 7.085247 7.564760 0.992321 4.486812 4.734032 6.822574 6.655825 4.151053 6.071529 2.849627 2.035896 2.527310 3.549432 3.401086 3.042505 4.888115 4.422519 4.148866 4.705743 6.327044 2.708371 2.857442 3.110221 4.326062 4.780584 3.688217 3.132386 0.000000 6.860638 9.047522 5.286843 7.139023 6.861371 2.428106 3.973451 6.122476 2.692169 6.013556 4.717662 3.463723 7.181102 2.192367 3.932094 6.594517 1.092933 3.449003 2.170872 7.205860 6.398857 4.743643 7.303451 8.123625 6.316462 2.528889 5.026889 5.288435 0.000000 4.775906 6.915085 5.409545 7.295006 4.166491 3.977621 2.437708 5.084337 2.695945 5.141535 4.766368 3.457042 6.668661 3.920757 2.189000 4.668259 3.449690 1.092886 2.169893 5.459282 4.803476 5.580929 7.008771 7.147521 5.844652 5.016473 2.504976 4.887497 4.334687 0.000000 7.169870 6.198839 4.246813 0.987048 5.683586 9.959803 10.107383 3.626519 9.371888 3.274531 3.798656 5.188200 2.045320 5.879038 6.127066 4.869861 7.244247 7.449033 7.912107 5.539520 4.150625 3.275112 2.402021 2.475721 3.149988 5.540229 6.018194 5.109911 7.930888 8.253655 0.000000 2.407441 2.410911 6.237254 4.354831 3.377540 8.184300 7.740488 2.538587 7.407581 4.008749 4.835404 4.931672 4.671207 5.686381 4.939106 2.225472 6.353734 5.687976 6.336092 1.098070 4.493987 4.889112 5.734736 4.703924 2.237355 6.053509 4.724285 6.596378 7.135087 6.059805 5.132678 0.000000 0.3269600 0.1732025 0.1237558 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= 230 230 230 230 230 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 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 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= 11628 NPrTT= 58424 LenC2= 9829 LenP2D= 30897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1830.23979244309 -1829.52662580528 0.713166637805 -1828.14618680129 1.380439003990 -1830.47437247620 -2.328185674910 -1830.64603005402 -0.171657577812 -1830.67583037277 -0.029800318753 -1830.69015188470 -0.014321511933 -1830.70628411202 -0.016132227323 -1830.70902165837 -0.002737546345 -1830.70924922390 -0.000227565533 -1830.70927170580 -0.000022481898 -1830.70928076606 -0.000009060261 -1830.70928467018 -0.000003904124 -1830.70938738870 -0.000102718518 -1830.70938781177 -0.000000423071 -1830.70938761791 0.000000193859 -1830.70938784094 -0.000000223028 -1830.70938798902 -0.000000148080 -1830.70938799497 -0.000000005946 -1830.70938799513 -0.000000000160 -1830.70938799512 0.000000000005 -1830.70938799517 -0.000000000046 -1830.70938800 22 1.825642917099e+03 -7.998502405554e+03 2.501668676780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82178297e+00 1.87920963e+00 6.00622076e-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 17 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026303944 -0.028663162 -0.011370974 0.038114595 -0.012989408 0.008449963 0.002477116 0.030114883 0.004223057 -0.011719670 -0.002668117 0.030208747 0.010622093 0.003549760 -0.042039837 -0.021218986 -0.002308365 0.046996564 -0.010641364 -0.015865659 -0.047820408 -0.002283900 -0.012017162 -0.000116479 -0.003792349 -0.002272206 -0.000052026 0.009751393 0.001642279 0.008612259 0.001337361 -0.008293807 0.002170972 0.032202381 0.006453163 0.007066637 0.001455196 0.005824679 -0.018433908 -0.010034643 -0.004840026 0.008589111 -0.012249092 -0.007129667 -0.010462564 -0.012485308 0.015861298 0.031338367 -0.004263707 0.002698571 0.020335336 0.003839151 -0.001182633 -0.021830283 0.022450075 0.012965020 0.002002213 -0.008449252 0.019678487 0.010785614 -0.001504549 -0.003306215 -0.006876232 0.003225089 0.004056843 0.003622499 -0.005011691 0.006552741 -0.011654281 -0.000161440 -0.010117696 -0.010471673 0.000320739 0.000565306 0.004703625 0.003007928 0.003191737 0.004301664 0.003959541 -0.000054692 -0.004950653 0.000349023 0.000356526 -0.017909046 -0.007055380 -0.003842363 0.000319466 -0.006599141 -0.004278504 -0.000734373 0.011694875 0.007132396 0.006922718 -0.001032141 -0.000814010 0.004073924 0.047820408 0.014380431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1830.74739877517 -1830.74742254854 -0.000023773373 -1830.74742227069 0.000000277850 -1830.74742285088 -0.000000580188 -1830.74742284876 0.000000002120 -1830.74742287860 -0.000000029847 -1830.74742288071 -0.000000002108 -1830.74742288121 -0.000000000502 -1830.74742288119 0.000000000027 -1830.74742288122 -0.000000000033 -1830.74742288 10 1.824119293989e+03 -7.955026215301e+03 2.481319862374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 -100.721154 -100.720606 -18.803489 -18.803339 -18.797112 -18.790682 -18.765934 -14.214018 -14.062534 -10.040123 -10.038256 -9.985855 -9.982380 -9.976257 -9.975412 -9.953275 -9.945133 -9.943523 -9.941428 -9.937431 -9.199700 -9.199132 -7.026183 -7.025682 -7.011828 -7.011240 -7.010951 -7.010312 -1.112612 -0.983816 -0.963257 -0.957324 -0.955115 -0.881458 -0.831257 -0.824574 -0.761159 -0.759640 -0.733872 -0.713570 -0.674929 -0.651802 -0.619251 -0.592831 -0.573669 -0.570740 -0.546174 -0.508159 -0.500186 -0.491949 -0.479301 -0.473143 -0.471495 -0.456579 -0.449809 -0.433949 -0.430214 -0.425350 -0.417748 -0.409988 -0.400627 -0.398651 -0.385870 -0.378005 -0.363348 -0.358865 -0.350773 -0.333873 -0.323724 -0.310416 -0.298118 -0.286208 -0.278298 -0.275515 -0.272973 -0.270326 -0.262238 -0.261199 -0.259470 -0.254746 -0.241989 -0.240726 -0.237495 -0.142579 -0.089691 -0.073105 -0.071186 -0.061295 0.000843 0.012845 0.024415 0.048034 0.052803 0.055600 0.071213 0.082177 0.094632 0.100483 0.105020 0.112830 0.115007 0.119653 0.136375 0.142020 0.147006 0.153193 0.160182 0.163841 0.169910 0.184233 0.196317 0.204490 0.211685 0.222947 0.231176 0.238757 0.260619 0.265640 0.274504 0.279413 0.293895 0.296539 0.303565 0.310705 0.316748 0.320974 0.322966 0.326857 0.333930 0.346819 0.354209 0.358926 0.361193 0.373448 0.381306 0.385989 0.399792 0.411733 0.418212 0.427900 0.433944 0.445172 0.460626 0.464524 0.476745 0.484804 0.512228 0.534475 0.540738 0.556511 0.559900 0.563469 0.574699 0.580763 0.592604 0.602270 0.609607 0.622532 0.630865 0.643870 0.665240 0.669015 0.680364 0.689824 0.698416 0.703009 0.710112 0.719395 0.729874 0.731567 0.737999 0.750819 0.776238 0.794583 0.805012 0.814010 0.835453 0.847756 0.858288 0.883079 0.887981 0.895259 0.906188 0.917319 0.936394 0.953047 0.953509 0.972754 0.991306 1.016678 1.026731 1.046006 1.055387 1.058444 1.087356 1.107573 1.124379 1.140457 1.184294 1.195528 1.250046 1.285355 1.330032 1.345145 1.378233 1.459842 1.527068 1.550056 1.610054 1.683329 1.711254 1.740848 5.855977 5.873543 5.879275 5.884572 5.893906 5.902382 8.605852 8.670755 22.272739 22.364345 22.490548 22.515960 22.519622 22.547529 22.582629 22.606360 22.652042 22.697312 22.752139 31.339323 31.466839 41.433617 41.445091 41.484736 41.542141 41.550836 217.482063 217.543559 137.017034 137.017036 29.116731 29.116892 29.119430 29.118198 29.117182 22.046827 22.045029 15.957906 15.958136 15.958402 15.954549 15.958832 15.957259 15.954761 15.953963 15.953917 15.954285 15.953637 21.398455 21.398476 20.478842 20.478763 20.497663 20.497735 20.498804 20.498928 2.498264 2.419541 2.499285 2.819955 2.544292 2.157673 2.336678 1.601589 3.110817 1.869880 1.779185 1.632935 1.857867 2.144447 1.923680 1.478541 1.906121 1.537186 1.683551 1.663497 1.505770 1.642499 1.956748 1.501106 1.701581 1.806263 1.539574 1.977666 1.630909 1.569708 1.653962 1.335460 1.671259 1.527279 2.029085 1.771279 1.611511 1.630077 1.357063 1.572538 1.999308 1.949879 2.321776 2.357397 2.370310 2.532203 2.207004 1.973132 1.795304 1.482283 2.376004 2.135387 2.355385 2.448497 2.321792 2.439151 2.404605 2.012051 2.201643 1.932336 1.691119 2.290985 1.556830 1.679460 2.177605 1.769999 1.684494 1.818222 1.904101 1.757151 1.483417 1.622553 1.724913 1.604285 1.458580 1.644267 1.971375 2.171053 1.678532 1.860908 2.108208 1.491110 2.243419 1.640074 1.790895 1.659049 1.673053 1.563264 1.423229 1.761297 1.895365 1.538378 1.623025 1.477318 1.822485 1.595788 1.695300 1.766740 2.209624 2.041094 1.931542 1.896221 1.620415 2.384690 2.319047 1.772362 1.790119 2.175076 2.172646 1.658921 1.870136 2.248480 2.177895 2.292812 2.353654 2.186228 2.854190 2.173241 2.109302 2.576952 2.143600 2.553933 2.533500 2.470386 2.788130 3.010529 3.040957 2.714236 2.605461 2.501067 2.504624 2.331698 2.635888 2.570569 2.605788 2.620695 2.887225 2.517937 2.832416 2.583513 2.701860 2.572919 2.530814 2.786139 2.708844 2.891261 2.606729 2.399590 2.751578 2.988707 2.797983 2.822501 2.768832 2.949024 2.825347 2.855993 2.891574 2.922113 3.330967 3.215658 2.947865 2.848973 3.057977 2.833137 2.867471 2.898528 2.894128 2.969924 2.666444 2.925216 2.713851 2.813682 3.052039 2.762438 3.309102 3.104696 3.861263 3.148671 3.839643 4.497982 4.594469 4.914052 5.117808 5.334679 16.524548 16.516660 16.556077 16.516097 16.515037 16.583464 34.764965 34.762195 57.410068 57.409179 57.413076 57.406096 57.387288 57.407478 57.399951 57.392650 57.382986 57.398827 57.383734 80.066736 80.073439 105.853159 105.851888 105.848187 105.843621 105.838958 561.690642 561.757265 1.824119293989D+03 PT5906.300S 2017-07-20T01:06:06.000+02:00 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 Cl Cl O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.112140 0.107549 -0.399638 -0.452425 -0.193872 -0.200529 -0.197872 -0.374929 0.035162 -0.136106 -0.366960 0.679099 -0.355042 -0.472846 -0.362471 0.386604 -0.368313 -0.398794 0.379036 -0.842384 0.257389 0.280905 0.204646 0.241981 0.319351 0.257347 0.241923 0.343063 0.291493 0.291825 0.367150 0.325521 0.00000 -18.79068 -18.76593 -14.21402 -14.06253 -10.04012 -10.03826 -9.98586 -9.98238 -9.97626 -9.97541 -9.95328 -9.94513 -9.94352 -9.94143 -9.93743 -9.19970 -9.19913 -7.02618 -7.02568 -7.01183 -7.01124 -7.01095 -7.01031 -1.11261 -0.98382 -0.96326 -0.95732 -0.95511 -0.88146 -0.83126 -0.82457 -0.76116 -0.75964 -0.73387 -0.71357 -0.67493 -0.65180 -0.61925 -0.59283 -0.57367 -0.57074 -0.54617 -0.50816 -0.50019 -0.49195 -0.47930 -0.47314 -0.47150 -0.45658 -0.44981 -0.43395 -0.43021 -0.42535 -0.41775 -0.40999 -0.40063 -0.39865 -0.38587 -0.37800 -0.36335 -0.35887 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 0.74386 1.22398 0.97459 1.01161 1.09342 0.91667 1.78981 1.79314 1.80371 0.22848 0.22827 0.22724 0.75720 0.79882 0.93586 0.67911 0.77240 0.96158 0.74386 1.22399 0.97457 1.01163 1.09226 0.91805 1.78663 1.79911 1.80097 0.22892 0.22776 0.22749 0.71452 0.87519 0.90064 0.62945 0.89277 0.90443 1.13239 0.85941 0.94900 0.91782 1.27535 1.07710 1.07213 0.47488 0.38123 0.28490 1.13231 0.85959 0.93807 0.91602 1.20256 1.23241 1.01132 0.42839 0.46079 0.30964 1.13253 0.85916 0.97406 0.86573 1.04083 1.30667 1.02870 0.36733 0.44566 0.22293 1.13276 0.85882 0.99149 0.93096 1.11647 1.16058 1.00811 0.32673 0.39350 0.28764 1.13277 0.85882 0.99208 0.93059 1.31988 0.98001 0.98466 0.43467 0.29441 0.27377 1.15918 0.83110 0.82617 0.72494 1.13997 0.95397 1.01185 0.45412 0.09907 0.17897 1.15967 0.83046 0.89543 0.64548 0.99533 0.96454 0.94694 0.18500 0.22100 0.12817 1.17434 0.81402 0.73299 0.57075 0.88611 0.77989 0.93643 0.02991 0.00904 0.17659 1.17444 0.81390 0.73580 0.67094 0.88269 0.75738 0.90793 0.06124 0.06499 0.22139 1.17442 0.81393 0.75838 0.41490 0.88518 0.83036 0.86359 -0.10349 -0.02382 -0.11559 1.17441 0.81414 0.74129 0.65974 0.91757 0.96389 0.70006 0.17515 0.19604 0.03501 1.17439 0.81401 0.75279 0.57158 0.89508 0.84061 0.87752 0.05716 0.20319 0.18279 1.17437 0.81394 0.75144 0.58338 0.91968 0.82097 0.87766 0.12206 0.12459 0.17773 1.17452 0.81422 0.79203 0.17203 0.76602 0.86855 0.85633 0.14611 -0.02904 0.01218 1.17438 0.81402 0.75391 0.57492 0.92771 0.81499 0.87274 0.14348 0.14716 0.14562 1.17438 0.81400 0.75478 0.57996 0.89332 0.84492 0.87486 0.10053 0.20568 0.14796 1.17441 0.81397 0.76909 0.37352 0.79443 0.85441 0.92020 -0.04501 0.05282 -0.08180 1.17460 0.81386 0.71935 0.98208 0.73289 0.81379 0.95598 0.12597 0.15396 0.25878 0.50831 0.22070 0.51358 0.22739 0.50881 0.24743 0.51403 0.26169 0.48246 0.17944 0.51384 0.23469 0.50850 0.18912 0.48519 0.16653 0.50646 0.20515 0.50587 0.19953 0.48461 0.14578 0.50859 0.17091 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 Cl Cl O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.060238 0.047768 -0.424215 -0.491092 -0.243591 -0.207060 -0.201654 -0.379329 0.027994 -0.110086 -0.290683 0.502142 -0.377302 -0.369110 -0.365825 0.427043 -0.368912 -0.390383 0.373962 -0.731257 0.270985 0.259029 0.243755 0.224272 0.338102 0.251469 0.302382 0.348273 0.288384 0.294598 0.369608 0.320493 0.00000 2.40850776e+00 2.27513317e+00 9.94715725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1218 5.7828 2.5283 8.7926 -145.2631 -137.8664 -126.9318 5.2621 7.4535 -5.5574 -8.5760 -1.1793 9.7553 5.2621 7.4535 -5.5574 125.1397 157.5119 26.7372 -23.9736 152.8061 31.2028 -36.3264 69.8558 19.1498 -2.4563 -7083.5805 -3641.3100 -595.5775 370.1918 175.2120 479.2980 -109.0136 85.7050 -123.7424 -1580.8914 -1155.4859 -633.5809 -20.4365 53.6954 124.2722 0 -1830.7474229 4.64E-9 3.058E-5 -6.3760172,-0.8768077,7.2528249,3.9122407,5.5414997,-4.1317835 C01 [X(C11H12Cl2N2O5)] 2.4085078 2.2751332 0.9947157 @ 0.000076745 0.000071255 -0.000002746 0.000007202 0.000012869 0.000010312 0.000010107 -0.000021173 0.000055410 -0.000010464 -0.000023680 -0.000019293 -0.000013795 -0.000020468 0.000008844 -0.000023646 0.000013844 0.000001712 -0.000011438 -0.000003526 -0.000025319 0.000032444 0.000020690 0.000010898 0.000054185 -0.000002076 0.000018914 0.000033340 -0.000011754 0.000023257 -0.000030066 0.000046258 -0.000064397 0.000015352 0.000028195 0.000093984 -0.000008708 -0.000024282 0.000021494 0.000020151 -0.000019568 -0.000040459 -0.000044288 0.000008578 -0.000042465 0.000008732 0.000058599 -0.000009792 -0.000006529 -0.000005557 -0.000007567 0.000017747 0.000002686 -0.000010457 -0.000039580 -0.000000107 0.000001349 -0.000098978 -0.000144971 0.000016615 0.000032521 -0.000004999 -0.000007296 -0.000004602 0.000017090 -0.000007125 -0.000010745 -0.000000648 -0.000006762 0.000002567 -0.000002871 0.000000041 0.000007730 -0.000007495 -0.000014532 -0.000007409 0.000000072 0.000008798 -0.000000234 -0.000015000 0.000009857 -0.000009157 -0.000005973 -0.000021064 0.000001213 0.000003059 -0.000000783 0.000007574 0.000002509 -0.000004084 -0.000006107 0.000008569 0.000000212 -0.000001863 0.000019874 0.000002443 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146034 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12Cl2N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.03409999999985 0 1 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20863.inp" -scrdir="/scratch/" chk=000146034-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 000146034 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 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000250 0.000076 0.122065 0.029976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.178406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.8396406838 240 552 240 83 83 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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067305 0.000000 7.036124 7.378937 0.000000 6.273244 5.550131 3.667513 0.000000 3.208438 3.287604 4.858860 4.805867 0.000000 7.176456 9.821051 7.086540 9.082432 7.582429 0.000000 6.252899 8.886235 7.131413 9.158625 6.483204 2.280964 0.000000 3.797440 3.717881 3.789509 2.676298 2.334329 7.516331 7.112553 0.000000 6.266201 8.845342 6.427497 8.453208 6.461085 1.291681 1.290588 6.658964 0.000000 5.078850 4.944175 2.464085 2.393816 2.879737 7.573369 7.235284 1.472436 6.722134 0.000000 5.687233 6.208310 1.488038 2.975079 3.919826 6.511745 6.534303 2.521062 5.817421 1.559625 0.000000 5.175178 6.433660 2.470995 4.299076 3.897387 5.033115 5.034623 3.058038 4.297722 2.623502 1.522637 0.000000 6.211404 5.422683 2.925463 1.480055 4.035684 8.945558 8.741595 2.440991 8.168855 1.538449 2.529622 3.933495 0.000000 5.882713 7.487390 3.248978 5.062990 5.189159 4.179528 4.801909 4.171461 3.777870 3.867428 2.526620 1.420666 4.997806 0.000000 4.580576 6.074776 3.361135 5.190016 3.190140 4.808666 4.188069 3.297088 3.785113 3.079747 2.581529 1.420807 4.581027 2.449494 0.000000 2.784416 2.783858 4.763542 3.968730 1.263380 7.576200 6.798769 1.379740 6.584234 2.497605 3.568700 3.693954 3.553869 4.862564 3.381823 0.000000 6.063055 8.137493 4.480763 6.400062 5.805979 2.773955 3.652544 5.185129 2.495871 5.051999 3.834045 2.462548 6.306702 1.406484 2.839512 5.606326 0.000000 4.795895 6.848202 4.562003 6.501941 4.099593 3.652698 2.779369 4.504624 2.497013 4.471797 3.868872 2.457836 5.979105 2.828208 1.409397 4.371513 2.469286 0.000000 5.548350 7.831778 4.995975 6.997911 5.328346 2.381484 2.382000 5.298459 1.485681 5.269645 4.332069 2.812042 6.695846 2.420511 2.427744 5.376918 1.412418 1.410574 0.000000 1.856826 1.865102 6.120961 4.707948 2.466617 8.049580 7.315091 2.431817 7.137345 3.834509 4.795357 4.795621 4.677714 5.728378 4.515101 1.537306 6.326303 5.242026 6.092196 0.000000 5.171312 4.977528 2.696160 3.357340 2.403367 7.703627 7.071757 2.087250 6.726909 1.105342 2.197258 2.942476 2.171353 4.329599 2.943591 2.541239 5.364497 4.313328 5.331316 4.051382 0.000000 6.060509 6.532928 2.044232 2.536551 4.700104 6.796319 7.129350 2.847033 6.273727 2.171196 1.103940 2.164696 2.652813 2.639954 3.446436 4.094112 4.036038 4.607149 4.816315 5.092139 3.083882 0.000000 7.162167 6.480224 2.453663 2.146863 4.800918 9.149260 9.030050 3.394122 8.414605 2.170588 2.656463 4.146089 1.105706 5.126767 4.889247 4.489685 6.468741 6.280699 6.934822 5.714421 2.584682 2.785453 0.000000 6.269478 4.963155 3.853411 2.135512 3.939236 9.754247 9.351909 2.757752 8.894316 2.182657 3.492526 4.782169 1.107565 5.950815 5.196971 3.558015 7.201592 6.587466 7.449251 4.603382 2.441975 3.723037 1.819449 0.000000 4.043638 3.831618 4.242030 2.245504 3.250328 7.871721 7.695147 1.025260 7.136563 2.119958 2.925476 3.559685 2.604116 4.427502 4.051110 2.108262 5.489731 5.187669 5.790907 2.578990 2.973493 2.856517 3.610649 2.972037 0.000000 6.590730 7.993883 3.288046 4.841024 5.925554 4.839970 5.773898 4.533642 4.661136 4.153429 2.704595 2.176941 5.003189 1.095722 3.440104 5.447925 2.168381 3.923888 3.417148 6.259942 4.799258 2.390066 5.039195 6.044471 4.588524 0.000000 4.347162 5.445253 3.526216 5.091734 2.306617 5.769358 4.830197 2.993769 4.654262 2.770559 2.824863 2.194312 4.263260 3.450528 1.095465 2.814979 3.934508 2.159401 3.414637 4.111572 2.301153 3.820045 4.637156 4.673629 3.920279 4.356236 0.000000 7.085247 7.564761 0.992321 4.486812 4.734033 6.822574 6.655825 4.151053 6.071529 2.849628 2.035895 2.527310 3.549431 3.401086 3.042505 4.888115 4.422519 4.148866 4.705743 6.327045 2.708371 2.857442 3.110220 4.326062 4.780584 3.688217 3.132386 0.000000 6.860637 9.047521 5.286842 7.139022 6.861371 2.428106 3.973451 6.122475 2.692169 6.013556 4.717661 3.463722 7.181101 2.192367 3.932093 6.594517 1.092932 3.449002 2.170872 7.205859 6.398856 4.743643 7.303450 8.123624 6.316461 2.528889 5.026888 5.288435 0.000000 4.775906 6.915085 5.409545 7.295005 4.166490 3.977622 2.437709 5.084337 2.695945 5.141535 4.766369 3.457043 6.668661 3.920757 2.188999 4.668259 3.449691 1.092887 2.169893 5.459281 4.803476 5.580930 7.008771 7.147521 5.844652 5.016473 2.504976 4.887497 4.334687 0.000000 7.169870 6.198838 4.246812 0.987048 5.683585 9.959803 10.107382 3.626518 9.371887 3.274531 3.798655 5.188199 2.045320 5.879037 6.127066 4.869860 7.244247 7.449033 7.912107 5.539519 4.150625 3.275112 2.402021 2.475720 3.149988 5.540228 6.018193 5.109910 7.930887 8.253654 0.000000 2.407441 2.410911 6.237254 4.354830 3.377541 8.184300 7.740488 2.538587 7.407581 4.008749 4.835405 4.931672 4.671208 5.686382 4.939106 2.225472 6.353734 5.687976 6.336092 1.098069 4.493987 4.889113 5.734737 4.703923 2.237356 6.053509 4.724285 6.596378 7.135087 6.059804 5.132678 0.000000 C11H12Cl2N2O5 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 0 311.03409999999985 AuxInfo=1/0/N:14,15,17,18,13,12,19,10,11,20,16,1,2,8,9,4,3,5,6,7/E:(1,2)(3,4)(12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,18.1,19.1,20.1/rA:32ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s3s10;s11;s4s10;s12;s12;s5s8;s14;s15;s9s17s18;s1s2s16;s10;s11;s13;s13;s8;s14;s15;s3;s17;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269600 0.1732025 0.1237558 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= 11628 NPrTT= 58424 LenC2= 9829 LenP2D= 30897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1830.27909980436 -1829.10056450263 1.178535301733 -1829.92273349845 -0.822168995821 -1830.57584069948 -0.653107201026 -1830.71054301496 -0.134702315489 -1830.72978886523 -0.019245850268 -1830.74485055822 -0.015061692986 -1830.74691671165 -0.002066153428 -1830.74700031392 -0.000083602272 -1830.74723242306 -0.000232109139 -1830.74724865372 -0.000016230665 -1830.74735023809 -0.000101584373 -1830.74735031841 -0.000000080314 -1830.74735051196 -0.000000193550 -1830.74735076442 -0.000000252464 -1830.74735094047 -0.000000176043 -1830.74735095904 -0.000000018572 -1830.74735095995 -0.000000000913 -1830.74735096012 -0.000000000168 -1830.74735096009 0.000000000027 -1830.74735096 20 1.824119673299e+03 -7.955026901927e+03 2.481320236984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205982. 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= 28920 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. 96 vectors produced by pass 0 Test12= 1.32D-14 1.01D-09 XBig12= 3.96D+02 7.55D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.32D-14 1.01D-09 XBig12= 1.95D+02 3.62D+00. 96 vectors produced by pass 2 Test12= 1.32D-14 1.01D-09 XBig12= 6.55D-01 9.70D-02. 96 vectors produced by pass 3 Test12= 1.32D-14 1.01D-09 XBig12= 8.89D-04 3.44D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.01D-09 XBig12= 2.04D-07 5.69D-05. 13 vectors produced by pass 5 Test12= 1.32D-14 1.01D-09 XBig12= 1.88D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.01D-09 XBig12= 3.56D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.189 -33.209 181.535 -16.720 -18.879 129.449 358.356 -69.799 345.718 -62.556 -92.752 311.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.100S 2017-07-21T07:57:31.000+02:00 -100.72116 -100.72062 -18.80349 -18.80334 -18.79711 -18.79066 -18.76594 -14.21401 -14.06253 -10.04011 -10.03825 -9.98583 -9.98237 -9.97625 -9.97540 -9.95327 -9.94512 -9.94351 -9.94142 -9.93742 -9.19971 -9.19914 -7.02619 -7.02569 -7.01183 -7.01125 -7.01096 -7.01032 -1.11261 -0.98382 -0.96325 -0.95732 -0.95510 -0.88145 -0.83126 -0.82458 -0.76116 -0.75963 -0.73387 -0.71356 -0.67492 -0.65180 -0.61924 -0.59282 -0.57367 -0.57073 -0.54617 -0.50816 -0.50019 -0.49194 -0.47929 -0.47313 -0.47149 -0.45657 -0.44981 -0.43394 -0.43021 -0.42535 -0.41775 -0.40998 -0.40063 -0.39865 -0.38587 -0.37800 -0.36335 -0.35886 -0.35076 -0.33387 -0.32372 -0.31041 -0.29812 -0.28622 -0.27831 -0.27552 -0.27297 -0.27032 -0.26224 -0.26119 -0.25947 -0.25474 -0.24199 -0.24072 -0.23750 -0.14257 -0.08969 -0.07310 -0.07118 -0.06128 0.00085 0.01284 0.02443 0.04804 0.05280 0.05561 0.07122 0.08218 0.09464 0.10049 0.10505 0.11284 0.11501 0.11967 0.13641 0.14207 0.14702 0.15321 0.16020 0.16386 0.16992 0.18427 0.19633 0.20451 0.21173 0.22298 0.23120 0.23888 0.26071 0.26569 0.27453 0.27945 0.29390 0.29663 0.30359 0.31076 0.31681 0.32102 0.32299 0.32688 0.33395 0.34686 0.35426 0.35893 0.36120 0.37346 0.38132 0.38597 0.39984 0.41176 0.41823 0.42791 0.43398 0.44518 0.46062 0.46452 0.47674 0.48485 0.51225 0.53446 0.54069 0.55653 0.55992 0.56348 0.57472 0.58075 0.59258 0.60228 0.60959 0.62255 0.63089 0.64393 0.66522 0.66902 0.68036 0.68984 0.69844 0.70297 0.71014 0.71946 0.72990 0.73157 0.73801 0.75087 0.77624 0.79459 0.80501 0.81404 0.83548 0.84777 0.85828 0.88308 0.88798 0.89526 0.90621 0.91733 0.93640 0.95303 0.95348 0.97276 0.99129 1.01675 1.02675 1.04607 1.05543 1.05846 1.08735 1.10762 1.12437 1.14047 1.18436 1.19556 1.25010 1.28542 1.33007 1.34518 1.37824 1.45984 1.52706 1.55006 1.61006 1.68332 1.71124 1.74082 5.85598 5.87353 5.87926 5.88455 5.89390 5.90238 8.60584 8.67074 22.27275 22.36435 22.49056 22.51597 22.51963 22.54754 22.58264 22.60637 22.65206 22.69732 22.75215 31.33933 31.46685 41.43363 41.44509 41.48475 41.54214 41.55084 217.48205 217.54355 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 Cl Cl O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.060165 0.047680 -0.424244 -0.491068 -0.243604 -0.207064 -0.201664 -0.379531 0.027938 -0.109582 -0.290803 0.502365 -0.377460 -0.369005 -0.365907 0.427257 -0.368819 -0.390556 0.374079 -0.731165 0.270841 0.258970 0.243766 0.224280 0.338069 0.251458 0.302304 0.348257 0.288363 0.294590 0.369598 0.320493 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 Cl Cl O O O O O N N C C C C C C C C C C C 0.060165 0.047680 -0.075987 -0.121470 -0.243604 -0.207064 -0.201664 -0.041462 0.027938 0.161259 -0.031832 0.502365 0.090587 -0.117548 -0.063604 0.427257 -0.080456 -0.095966 0.374079 -0.410672 0.00000 -1.96080581e+00 2.72612529e+00 -8.30038030e-01 2.08189206e+02 -3.32089356e+01 1.81535359e+02 -1.67204914e+01 -1.88792067e+01 1.29449212e+02 -8.1418 -4.7178 -0.0024 -0.0018 0.0004 1.7398 5.6383 18.1369 31.0517 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 -2.2859 17.9332 31.0059 48.6984 54.9430 68.1707 93.8094 101.8991 110.2409 127.7160 155.2065 192.4246 198.2519 213.1626 228.9853 243.9898 265.2218 281.1994 289.3812 303.9340 321.2880 347.5730 408.6450 417.4507 467.1939 479.0463 514.5724 541.0381 575.1273 620.5301 627.7326 654.2069 662.8339 673.8806 700.6293 722.0437 742.1015 756.7136 775.4135 816.6884 853.7665 875.6111 894.0489 919.6052 938.5217 969.4912 989.4031 998.2545 1010.3568 1020.9185 1067.8489 1092.6838 1102.9193 1123.1432 1152.5075 1179.4541 1187.3510 1188.8008 1200.7399 1211.9454 1224.1259 1235.6170 1270.4438 1289.3178 1306.5402 1313.0942 1355.2249 1362.8488 1380.7872 1391.2922 1402.0238 1426.4625 1474.1203 1477.4789 1483.8073 1596.2085 1609.1509 1626.2348 2986.8147 3039.9804 3057.0514 3061.8059 3109.7886 3137.1255 3142.1987 3183.4625 3185.6155 3510.1562 3543.5721 3614.0034 20.4038 10.8993 7.7329 7.3618 11.6883 6.5433 7.0528 5.9987 5.7701 7.7754 7.9281 9.7513 8.5139 7.5945 1.7133 2.1272 5.3719 6.3000 6.7043 1.1178 6.7247 5.4581 2.9318 4.7826 4.9133 4.7703 5.2221 3.8294 4.4189 11.3018 6.9277 1.5909 4.8702 4.4734 3.8513 6.1016 4.8252 8.3412 6.0104 4.1327 1.3190 1.5929 3.8777 4.6669 3.9985 2.6503 1.3517 1.7044 2.1132 4.4095 2.7416 3.1692 1.6772 1.4877 1.2484 1.3205 1.0771 1.4791 1.4720 1.5868 4.2630 1.4395 1.4436 1.4507 1.3957 1.6250 1.1624 3.4712 2.3445 1.4290 5.5162 2.5259 1.1716 1.5926 2.4002 7.4611 6.1415 8.3815 1.0580 1.0843 1.0869 1.1061 1.0894 1.0923 1.0908 1.0942 1.0950 1.0776 1.0665 1.0671 0.0001 0.0021 0.0044 0.0103 0.0208 0.0179 0.0366 0.0367 0.0413 0.0747 0.1125 0.2127 0.1972 0.2033 0.0529 0.0746 0.2226 0.2935 0.3308 0.0608 0.4090 0.3885 0.2885 0.4910 0.6319 0.6450 0.8147 0.6604 0.8612 2.5640 1.6084 0.4012 1.2607 1.1969 1.1139 1.8742 1.5657 2.8141 2.1292 1.6240 0.5665 0.7196 1.8262 2.3253 2.0751 1.4677 0.7796 1.0007 1.2710 2.7078 1.8419 2.2294 1.2020 1.1057 0.9770 1.0823 0.8947 1.2316 1.2504 1.3732 3.7637 1.2949 1.3728 1.4209 1.4037 1.6508 1.2578 3.7986 2.6336 1.6297 6.3885 3.0283 1.5000 2.0483 3.1136 11.2003 9.3695 13.0599 5.5612 5.9039 5.9846 6.1095 6.2072 6.3338 6.3456 6.5333 6.5471 7.8228 7.8906 8.2120 0.2410 0.1627 0.1814 1.1002 1.0591 1.8647 3.5214 3.4667 5.3811 1.2390 3.7888 2.8386 1.0387 1.0052 134.1664 43.0109 11.5969 10.3058 8.9361 130.3975 6.1967 3.8390 0.3903 6.7585 4.0936 20.1480 6.4161 13.6561 23.2735 148.6604 7.0045 58.8139 29.0532 38.1260 60.8497 16.1750 1.6609 47.6874 18.1216 18.3077 9.7350 72.6730 19.5848 11.9698 64.4867 12.3794 3.9630 0.4928 3.3414 48.7742 33.6199 16.2068 14.7219 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