Gaussian 09 GINC-KIMIK2077 CBGUSER 000187555 EM64L-G09RevD.01 12-Oct-2017 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 360.49379999999985 0 1 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28150.inp" -scrdir="/scratch/" chk=000187555.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 000187555 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 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 0 0 2 2 2 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 (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 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 17 17 17 17 21 22 22 22 20 20 20 14 18 13 18 19 21 12 15 25 15 21 29 15 19 13 16 14 23 24 19 28 18 20 26 27 22 30 31 32 1.752 1.7627 1.7649 1.4414 1.3915 1.205 1.2 1.2066 1.2154 1.4058 1.4156 1.0456 1.4247 1.4233 1.0341 1.3216 1.4334 1.5195 1.3534 1.5195 1.1123 1.1099 1.4883 1.0874 1.504 1.5163 1.122 1.1208 1.4921 1.1062 1.1013 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 12 15 15 15 21 15 9 9 13 5 5 12 4 4 4 13 13 23 9 9 10 12 12 19 18 18 18 20 20 26 4 4 6 7 7 11 1 1 1 2 2 3 8 8 10 21 21 21 30 30 31 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 18 15 25 25 21 29 29 19 13 16 16 12 14 14 13 23 24 23 24 24 10 11 11 19 28 28 20 26 27 26 27 27 6 17 17 11 16 16 2 3 17 3 17 17 10 22 22 30 31 32 31 32 32 117.1773 117.3418 120.3076 122.3466 125.814 113.8243 120.3618 121.1335 114.062 121.1393 124.7988 120.7023 123.5131 115.7845 108.5761 110.5889 102.7079 111.6089 112.6663 110.3316 118.691 123.9563 117.3526 121.2793 123.9984 114.7219 111.9653 108.2632 110.5311 110.7709 110.7993 104.2101 122.2695 106.7113 131.0192 120.5838 124.2681 115.148 108.494 108.4176 111.4409 107.8606 110.6367 109.8897 120.1562 125.6172 114.2266 110.1065 112.8476 112.7924 106.6262 106.5906 107.4994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 14 14 15 15 25 25 12 12 25 25 21 21 29 29 15 15 29 29 19 19 15 15 9 9 16 16 9 9 13 13 5 5 5 12 12 12 12 12 28 28 20 20 26 26 27 27 18 18 18 26 26 26 27 27 27 8 8 8 10 10 10 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 14 14 14 18 18 12 12 12 12 15 15 15 15 15 15 15 15 21 21 21 21 15 15 19 19 13 13 13 13 16 16 16 16 14 14 14 14 14 14 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 13 23 24 6 17 13 16 13 16 10 11 10 11 9 11 9 11 8 22 8 22 9 10 7 16 5 14 5 14 19 28 19 28 4 23 24 4 23 24 7 11 7 11 4 6 4 6 4 6 1 2 3 1 2 3 1 2 3 30 31 32 30 31 32 -87.429 35.3409 153.0635 -7.069 172.9485 179.7097 -0.299 0.4304 -179.5783 -179.6091 0.4912 -0.3456 179.7547 -0.3374 179.569 179.6802 -0.4135 -0.1795 179.8373 179.802 -0.1813 -0.2647 179.8343 179.7438 -0.1345 -1.2716 178.6805 178.7374 -1.3104 -0.0876 179.6553 179.9027 -0.3544 9.4984 -112.6527 122.5678 -170.4522 67.3967 -57.3828 -179.5647 0.3085 0.6699 -179.4568 145.3559 -34.6245 -92.2478 87.7718 21.3066 -158.6738 57.5474 -63.2534 177.749 -63.4082 175.791 56.7934 -178.5535 60.6457 -58.3519 -0.0838 -119.0884 118.8398 179.8984 60.8938 -61.178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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= 13530 NPrTT= 67650 LenC2= 10080 LenP2D= 30710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.60D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00238 0.00301 0.00600 0.00723 0.01159 0.01185 0.01372 0.01381 0.01504 0.01675 0.01706 0.01804 0.01954 0.02210 0.02329 0.02751 0.03165 0.03894 0.04119 0.05071 0.05453 0.05657 0.06220 0.07162 0.07342 0.07475 0.08923 0.09357 0.10165 0.11355 0.13367 0.13998 0.15227 0.15847 0.15994 0.16004 0.16070 0.16438 0.19680 0.22173 0.23216 0.23280 0.23517 0.23563 0.24427 0.24636 0.24811 0.24941 0.25001 0.25031 0.25041 0.25154 0.25426 0.25444 0.26810 0.27822 0.28293 0.28959 0.29896 0.30851 0.31012 0.31381 0.31459 0.31970 0.32344 0.32650 0.32827 0.33014 0.33177 0.33524 0.33587 0.35048 0.35453 0.37900 0.38879 0.39774 0.40546 0.41338 0.42154 0.43096 0.43977 0.47869 0.52653 0.59262 0.63613 0.86502 0.98291 1.02086 1.04187 RFO step: Lambda=-3.66022370D-08. 1 2 3 0.00190304 0.00000215 0.00000000 0.00000172 0.00000002 0.00000002 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 3.49751 3.51601 3.55175 2.76894 2.66794 2.37946 2.34568 2.38876 2.39848 2.63741 2.61281 1.96772 2.66611 2.64861 1.93605 2.50538 2.70413 2.82905 2.60854 2.90270 2.09182 2.08210 2.80627 2.06476 2.87952 2.88650 2.09095 2.08638 2.86680 2.07656 2.08846 2.08884 2.00828 2.06830 2.13405 2.08081 2.22152 1.96144 2.10023 2.08113 2.00043 2.08684 2.19592 2.09761 2.12921 2.05635 1.92413 1.92733 1.83816 1.91194 1.94279 1.91862 2.05302 2.19323 2.03693 2.11115 2.12934 2.04269 2.02733 1.87580 1.89219 1.89705 1.90105 1.86385 2.15229 1.87083 2.26006 2.12572 2.13189 2.02558 1.91602 1.88904 1.95444 1.88863 1.93698 1.87653 2.12153 2.15484 2.00682 1.89929 1.94116 1.93598 1.90276 1.90004 1.88397 -1.35994 0.75524 2.82573 -0.14944 2.98789 3.13426 -0.00623 0.00075 -3.13974 -3.13008 0.01087 0.00368 -3.13855 -0.00395 3.13822 3.13601 -0.00501 -0.00544 3.13330 3.13790 -0.00654 -0.00077 3.14019 3.12837 -0.01251 0.01312 -3.12148 -3.12966 0.01892 -0.00731 3.13753 3.13552 -0.00282 0.10488 -2.01946 2.13813 -3.04384 1.11501 -1.01058 -3.12425 0.01663 0.01425 -3.12806 2.88318 -0.26303 -1.27183 1.86515 0.73684 -2.40937 1.11400 -1.03395 -3.09632 -1.00290 3.13234 1.06996 -3.02748 1.10776 -0.95462 -0.03592 -2.13228 2.05389 3.10858 1.01223 -1.08479 0.00005 0.00006 0.00004 -0.00002 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00002 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0.00011 0.00001 0.00009 -0.00006 -0.00004 0.00004 0.00004 0.00027 0.00031 0.00021 0.00025 -0.00006 -0.00007 0.00000 -0.00001 -0.00040 -0.00045 -0.00043 -0.00044 -0.00049 -0.00048 0.00002 0.00002 0.00003 0.00003 0.00114 0.00122 0.00115 0.00123 0.00111 0.00119 -0.00013 -0.00018 -0.00017 -0.00013 -0.00018 -0.00018 -0.00011 -0.00016 -0.00015 -0.00031 -0.00034 -0.00033 -0.00039 -0.00043 -0.00041 0.00003 -0.00005 0.00012 -0.00001 0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 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0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00008 -0.00003 -0.00009 -0.00001 0.00015 -0.00011 -0.00002 -0.00002 0.00004 0.00001 0.00017 -0.00017 0.00010 -0.00009 -0.00002 0.00045 0.00050 0.00052 -0.00019 -0.00010 0.00007 -0.00003 0.00002 -0.00007 0.00002 0.00002 0.00006 0.00006 0.00007 0.00007 -0.00003 -0.00003 -0.00010 -0.00035 0.00000 -0.00024 -0.00006 -0.00006 0.00006 0.00011 0.00021 0.00026 0.00031 0.00037 0.00009 0.00010 -0.00002 -0.00001 -0.00044 -0.00050 -0.00050 -0.00050 -0.00056 -0.00056 -0.00007 -0.00012 -0.00008 -0.00013 0.00208 0.00218 0.00204 0.00214 0.00206 0.00216 -0.00040 -0.00055 -0.00056 -0.00036 -0.00051 -0.00052 -0.00035 -0.00050 -0.00051 -0.00277 -0.00301 -0.00298 -0.00252 -0.00276 -0.00273 3.49751 3.51585 3.55191 2.76894 2.66798 2.37946 2.34570 2.38874 2.39855 2.63740 2.61279 1.96774 2.66612 2.64858 1.93605 2.50538 2.70414 2.82905 2.60854 2.90277 2.09180 2.08210 2.80631 2.06476 2.87952 2.88657 2.09091 2.08641 2.86678 2.07656 2.08844 2.08887 2.00823 2.06830 2.13410 2.08077 2.22151 1.96142 2.10025 2.08112 2.00044 2.08683 2.19592 2.09763 2.12921 2.05633 1.92417 1.92735 1.83812 1.91196 1.94273 1.91865 2.05301 2.19326 2.03692 2.11116 2.12935 2.04267 2.02734 1.87577 1.89222 1.89703 1.90104 1.86386 2.15229 1.87080 2.26009 2.12574 2.13189 2.02556 1.91610 1.88901 1.95435 1.88862 1.93713 1.87642 2.12151 2.15482 2.00686 1.89930 1.94132 1.93581 1.90286 1.89995 1.88395 -1.35950 0.75575 2.82625 -0.14963 2.98779 3.13432 -0.00626 0.00077 -3.13981 -3.13007 0.01089 0.00374 -3.13849 -0.00388 3.13829 3.13598 -0.00504 -0.00555 3.13295 3.13790 -0.00678 -0.00083 3.14013 3.12843 -0.01241 0.01333 -3.12122 -3.12935 0.01929 -0.00723 3.13762 3.13550 -0.00284 0.10444 -2.01996 2.13763 -3.04433 1.11446 -1.01114 -3.12432 0.01651 0.01417 -3.12819 2.88526 -0.26084 -1.26979 1.86729 0.73890 -2.40721 1.11360 -1.03450 -3.09688 -1.00326 3.13183 1.06945 -3.02783 1.10725 -0.95513 -0.03870 -2.13528 2.05091 3.10606 1.00947 -1.08753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.009302 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067258e-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 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 17 17 17 17 21 22 22 22 20 20 20 14 18 13 18 19 21 12 15 25 15 21 29 15 19 13 16 14 23 24 19 28 18 20 26 27 22 30 31 32 1.8508 1.8606 1.8795 1.4653 1.4118 1.2592 1.2413 1.2641 1.2692 1.3957 1.3826 1.0413 1.4108 1.4016 1.0245 1.3258 1.431 1.4971 1.3804 1.536 1.1069 1.1018 1.485 1.0926 1.5238 1.5275 1.1065 1.1041 1.517 1.0989 1.1052 1.1054 -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 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 14 12 12 15 15 15 21 15 9 9 13 5 5 12 4 4 4 13 13 23 9 9 10 12 12 19 18 18 18 20 20 26 4 4 6 7 7 11 1 1 1 2 2 3 8 8 10 21 21 21 30 30 31 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 18 15 25 25 21 29 29 19 13 16 16 12 14 14 13 23 24 23 24 24 10 11 11 19 28 28 20 26 27 26 27 27 6 17 17 11 16 16 2 3 17 3 17 17 10 22 22 30 31 32 31 32 32 115.0661 118.5046 122.2719 119.2219 127.2836 112.3821 120.3343 119.2402 114.616 119.567 125.8169 120.1839 121.9946 117.8202 110.2444 110.4281 105.3188 109.5463 111.3137 109.9291 117.6295 125.6631 116.7074 120.9601 122.0024 117.0372 116.1576 107.4753 108.4142 108.6928 108.9219 106.7907 123.317 107.1906 129.4919 121.7946 122.1483 116.0571 109.78 108.2341 111.9811 108.2106 110.981 107.5172 121.5546 123.463 114.9822 108.8212 111.2201 110.9233 109.0201 108.8645 107.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 14 14 15 15 25 25 12 12 25 25 21 21 29 29 15 15 29 29 19 19 15 15 9 9 16 16 9 9 13 13 5 5 5 12 12 12 12 12 28 28 20 20 26 26 27 27 18 18 18 26 26 26 27 27 27 8 8 8 10 10 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 14 14 14 18 18 12 12 12 12 15 15 15 15 15 15 15 15 21 21 21 21 15 15 19 19 13 13 13 13 16 16 16 16 14 14 14 14 14 14 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 13 23 24 6 17 13 16 13 16 10 11 10 11 9 11 9 11 8 22 8 22 9 10 7 16 5 14 5 14 19 28 19 28 4 23 24 4 23 24 7 11 7 11 4 6 4 6 4 6 1 2 3 1 2 3 1 2 3 30 31 32 30 31 -77.9189 43.2722 161.9023 -8.5624 171.1935 179.5798 -0.3567 0.0428 -179.8937 -179.3406 0.623 0.2107 -179.8257 -0.2263 179.8068 179.68 -0.2869 -0.312 179.5248 179.7884 -0.3748 -0.0442 179.9197 179.2424 -0.7169 0.7518 -178.8479 -179.3163 1.084 -0.419 179.7671 179.6522 -0.1617 6.009 -115.7063 122.506 -174.399 63.8856 -57.9021 -179.0064 0.9527 0.8164 -179.2245 165.1939 -15.0704 -72.8707 106.865 42.2176 -138.0468 63.8275 -59.2409 -177.4061 -57.4619 179.4696 61.3044 -173.4618 63.4697 -54.6955 -2.0582 -122.1704 117.6792 178.1085 57.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.49379999999985 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852369 0.000000 2.852778 2.851366 0.000000 4.459075 3.979801 4.955022 0.000000 5.644301 6.281908 6.587933 2.675630 0.000000 2.911327 3.466732 4.681417 2.271420 3.428234 0.000000 10.204808 9.925672 11.525462 6.641397 5.949256 7.297315 0.000000 9.158522 10.274257 10.290881 6.683881 4.048475 7.138962 6.333975 0.000000 8.055209 8.609508 9.267143 4.852223 2.719384 5.497253 4.060077 2.647675 0.000000 10.267957 11.025053 11.571854 7.291111 5.000736 7.811986 4.642229 2.289357 2.443393 0.000000 9.956394 10.210537 11.299265 6.559150 4.973873 7.177880 2.295718 4.175689 2.416683 2.346589 0.000000 7.321782 7.529769 8.502709 3.793865 2.372963 4.569499 3.588491 3.989847 1.405786 3.711993 2.803616 0.000000 5.965334 6.194322 6.995974 2.404523 1.205040 3.336493 4.928960 4.510891 2.455024 4.897209 4.317007 1.519537 0.000000 5.431623 5.061979 6.331360 1.441364 2.404757 2.707455 5.212929 6.027799 3.822813 6.244088 5.243294 2.574197 1.519477 0.000000 9.364541 9.880098 10.662641 6.142390 4.134368 6.739287 3.487781 2.869466 1.415599 1.424699 1.321561 2.410018 3.762195 4.983077 0.000000 8.022627 7.898235 9.246726 4.373867 3.614226 5.138455 2.385964 5.040261 2.403231 4.182228 2.466296 1.353365 2.547125 2.964135 2.757607 0.000000 2.703856 2.700030 2.689752 2.324215 4.029272 2.463988 8.873838 7.942555 6.647254 9.009269 8.621045 5.821242 4.319148 3.680665 8.027145 6.569395 0.000000 3.091657 3.144238 4.062604 1.391501 3.153257 1.200015 7.506931 7.136337 5.533436 7.931620 7.349280 4.588033 3.163145 2.417842 6.857166 5.239921 1.504029 0.000000 9.416671 9.349515 10.725393 5.859107 4.849962 6.534954 1.206557 5.188464 2.853868 3.687194 1.433400 2.477503 3.912626 4.452000 2.400004 1.488251 8.045722 6.708409 0.000000 1.752032 1.762707 1.764896 3.597855 5.378803 2.978981 9.962438 9.230655 7.941581 10.292767 9.844147 7.077438 5.618357 4.852938 9.298340 7.732359 1.516267 2.503437 9.202757 0.000000 10.146625 11.170915 11.370956 7.502387 4.957789 7.963921 5.971854 1.215414 2.938486 1.423320 3.691404 4.342912 5.194470 6.670497 2.535501 5.138508 8.944354 8.028837 4.931134 10.232065 0.000000 11.460776 12.610093 12.695877 8.974205 6.395122 9.383809 7.066736 2.411624 4.415890 2.448511 4.778328 5.815050 6.683195 8.162469 3.816163 6.528392 10.338909 9.468515 6.135684 11.612040 1.492116 0.000000 5.258505 4.919287 6.555115 2.107685 3.100052 2.391168 5.082128 6.515678 4.217895 6.553708 5.364093 2.926156 2.188805 1.112303 5.251583 3.031846 4.015543 2.570042 4.449653 4.918233 7.079374 8.558034 0.000000 6.291049 5.485134 6.868138 2.003320 3.160947 3.679315 4.948731 6.498910 4.171044 6.495773 5.265796 2.865823 2.200124 1.109915 5.181197 2.923441 4.307701 3.237564 4.331681 5.489648 7.044977 8.524815 1.824016 0.000000 7.768800 8.572397 8.912795 4.875405 2.368598 5.458989 5.105580 1.939031 1.045643 2.684169 3.358619 2.133823 2.598642 4.106081 2.163616 3.344010 6.391903 5.433533 3.899464 7.704477 2.629474 4.104583 4.604426 4.589466 0.000000 2.958770 3.701576 2.875940 2.848018 3.778124 2.977673 9.186012 7.426641 6.491341 8.741803 8.650125 5.882478 4.371340 4.115053 7.902631 6.818158 1.121972 2.139761 8.253300 2.182772 8.505908 9.835688 4.577214 4.817299 6.066884 0.000000 3.701387 2.924610 2.889832 2.355574 4.354415 3.301474 8.975677 8.282099 6.910293 9.289065 8.818721 6.030938 4.554397 3.795209 8.273053 6.711062 1.120844 2.168145 8.189365 2.182276 9.264908 10.670566 4.313018 4.148432 6.700270 1.769891 0.000000 7.785112 7.334916 8.953145 4.089311 4.038806 4.885339 2.622445 6.061900 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234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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 1.22399 0.97459 1.01089 1.09314 0.89849 1.80354 1.80116 1.78358 0.22658 0.22689 0.22874 0.94126 0.90989 0.68209 0.90655 0.85265 0.47751 0.74385 1.22399 0.97451 1.01112 1.09007 0.89869 1.79961 1.78521 1.80346 0.22720 0.22861 0.22675 0.88794 0.70221 0.93845 0.85975 0.50173 0.91921 0.74385 1.22399 0.97470 1.01056 1.09162 0.89619 1.79452 1.79497 1.79877 0.22767 0.22763 0.22726 0.82274 0.82847 0.87732 0.74227 0.72544 0.80839 1.13236 0.85928 0.94986 0.89031 1.07321 1.17371 1.19162 0.26622 0.35444 0.35572 1.13248 0.85916 0.97772 0.85171 1.33864 1.09923 0.95897 0.42375 0.17891 0.32998 1.13247 0.85917 0.97816 0.82968 1.18659 1.12159 1.10188 0.38204 0.36718 0.19958 1.13244 0.85921 0.97500 0.83131 1.31910 1.09049 0.99982 0.41650 0.19708 0.34827 1.13241 0.85929 0.96889 0.84491 1.12678 1.27574 1.02001 0.23905 0.39504 0.36854 1.15913 0.83113 0.82428 0.76555 0.95197 1.02894 1.13343 0.09898 0.23796 0.43755 1.15920 0.83109 0.82878 0.73741 0.97392 0.97359 1.15916 0.21298 0.06948 0.47029 1.15970 0.83036 0.88186 0.72924 1.12313 0.92351 0.90150 0.29661 -0.10662 0.30876 1.17439 0.81389 0.76399 0.35395 0.85338 0.92195 0.80384 -0.09960 -0.12407 0.20816 1.17454 0.81374 0.79602 0.30403 0.93069 0.88132 0.68863 0.06712 0.04646 0.14933 1.17430 0.81409 0.74285 0.66591 0.76780 0.88455 0.98147 0.05738 0.12490 0.20750 1.17443 0.81440 0.78232 0.19012 0.82119 0.89759 0.80538 0.13731 0.01594 0.17800 1.17432 0.81397 0.75215 0.58220 0.93111 0.93586 0.77083 0.15731 0.04877 0.23229 1.17422 0.81416 0.72273 0.61675 0.83472 0.93897 0.91923 0.01406 0.21130 0.16465 1.17456 0.81397 0.80859 0.20456 0.82937 0.79261 0.85278 0.06464 0.10939 0.05201 1.17445 0.81403 0.79048 0.26431 0.88751 0.87852 0.76476 0.20972 0.05886 0.17254 1.17448 0.81382 0.70973 0.93373 0.89733 0.80435 0.84327 0.22210 0.22216 0.20086 1.17455 0.81413 0.80102 0.21227 0.92176 0.84074 0.72802 0.01806 0.07299 0.14616 1.17413 0.81431 0.72437 0.72351 0.88742 0.93931 0.93722 0.15886 0.23675 0.20636 0.49771 0.23012 0.50459 0.22270 0.45076 0.13540 0.49215 0.21357 0.49380 0.20939 0.51182 0.22643 0.47895 0.16271 0.50102 0.22754 0.50369 0.24100 0.50353 0.24046 -3.4838 3.4940 1.9793 5.3163 -132.2703 -166.3285 -148.4201 -30.6612 9.1135 -2.9752 16.7360 -17.3222 0.5862 -30.6612 9.1135 -2.9752 -685.3710 -56.4410 58.8006 -42.2497 102.4455 36.4314 -131.1010 -44.1239 26.2324 20.2207 -15459.5995 -3021.6074 -555.9372 -1815.7327 362.4974 -1267.7131 25.9211 138.4995 50.2226 -3315.6017 -2834.9271 -524.9986 -2.6456 43.4888 -298.3242 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 0 360.49379999999985 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036109 0.000000 3.022402 3.029854 0.000000 4.664001 4.382082 5.078122 0.000000 5.122115 6.235227 6.473994 2.730482 0.000000 3.233705 3.355547 4.857119 2.336482 3.264033 0.000000 10.316441 10.312586 11.725044 6.760753 6.030896 7.286040 0.000000 7.993656 9.825262 9.858965 6.641222 3.933461 6.714583 6.432060 0.000000 7.497346 8.539782 9.155476 4.894719 2.717520 5.247040 4.097664 2.668509 0.000000 9.431915 10.774901 11.307350 7.276999 4.915018 7.452119 4.686160 2.331787 2.389864 0.000000 9.614855 10.299676 11.293490 6.640929 4.991580 7.002933 2.356186 4.228522 2.409742 2.330132 0.000000 7.060575 7.639306 8.503446 3.844883 2.392113 4.409268 3.647479 3.980086 1.395656 3.665864 2.825623 0.000000 5.760474 6.327446 7.020730 2.462521 1.259158 3.222426 4.967089 4.452468 2.435092 4.821928 4.315555 1.497066 0.000000 5.622501 5.438751 6.473213 1.465260 2.448357 2.735452 5.301725 5.988294 3.836102 6.212127 5.298666 2.597505 1.536043 0.000000 8.781716 9.793969 10.526809 6.167044 4.100160 6.464274 3.537087 2.920711 1.382641 1.410844 1.325789 2.387753 3.716634 4.983109 0.000000 8.033666 8.201415 9.383733 4.470094 3.674993 5.088251 2.408503 5.061703 2.398869 4.147301 2.473825 1.380381 2.562285 3.031269 2.736679 0.000000 2.806240 2.798243 2.755710 2.363630 3.976113 2.503690 8.973915 7.705767 6.585042 8.850763 8.616308 5.806354 4.327490 3.723488 7.940600 6.634841 0.000000 3.333018 3.266325 4.198313 1.411814 3.055933 1.241281 7.556178 6.864458 5.408287 7.720127 7.287875 4.514208 3.110373 2.427560 6.712079 5.252821 1.523777 0.000000 9.343445 9.612784 10.831762 5.951609 4.883634 6.448271 1.264075 5.217614 2.833648 3.655730 1.430963 2.493955 3.912796 4.516262 2.378819 1.485015 8.091585 6.701160 0.000000 1.850805 1.860591 1.879503 3.756269 5.147953 3.029948 10.122780 8.636782 7.705446 9.887913 9.743815 6.995488 5.564731 5.000866 9.042453 7.821662 1.527471 2.589828 9.249960 0.000000 9.087244 10.783295 11.009097 7.476232 4.861547 7.558782 6.004202 1.269223 2.903152 1.401586 3.666457 4.298535 5.124138 6.629737 2.520041 5.106940 8.748469 7.784401 4.893493 9.708468 0.000000 10.294214 12.164767 12.291626 8.968141 6.315809 8.975806 7.116687 2.456777 4.404586 2.462087 4.766914 5.796504 6.637067 8.145975 3.824954 6.519732 10.142307 9.230849 6.117488 11.042664 1.517045 0.000000 5.645002 5.218102 6.751931 2.122389 3.133378 2.463119 5.128539 6.430881 4.175653 6.465854 5.364394 2.900298 2.173129 1.106942 5.195139 3.050141 4.065462 2.604034 4.468504 5.110216 6.983230 8.484210 0.000000 6.586879 6.141214 7.098526 2.052797 3.186087 3.759281 5.031610 6.482170 4.185749 6.482186 5.330498 2.882117 2.191731 1.101800 5.191697 2.978498 4.412795 3.300263 4.398746 5.775587 7.022929 8.531235 1.808513 0.000000 7.045691 8.422206 8.757480 4.946965 2.387317 5.203611 5.137002 1.884405 1.041275 2.568036 3.322710 2.141031 2.619674 4.147570 2.098013 3.355926 6.336193 5.316926 3.873151 7.400559 2.529897 4.030899 4.593359 4.629963 0.000000 2.956165 3.775154 2.915267 2.694891 3.632508 3.101063 9.134904 7.154754 6.343723 8.513444 8.529220 5.748562 4.261204 3.994630 7.724900 6.740271 1.106482 2.135137 8.157113 2.154255 8.269979 9.610566 4.546337 4.665831 5.950312 0.000000 3.774305 2.999843 2.854482 2.463107 4.587034 3.254754 9.208213 8.428464 7.133800 9.458906 9.054415 6.233315 4.771199 3.913292 8.470851 6.930381 1.104066 2.145627 8.411682 2.155430 9.437499 10.862240 4.320195 4.356245 6.971676 1.774560 0.000000 8.027316 7.789203 9.169090 4.169631 4.091826 4.914667 2.656131 6.071281 3.405006 5.239171 3.451823 2.167456 2.850028 2.721385 3.828395 1.092621 6.423019 5.029621 2.207765 7.607701 6.184703 7.608840 2.578337 2.464181 4.289209 6.679942 6.588104 0.000000 10.391781 11.666872 12.297073 8.154692 5.888510 8.323610 4.660489 3.246131 3.268491 1.024516 2.408512 4.420318 5.693692 7.011375 2.034920 4.646681 9.807558 8.631154 3.838144 10.846475 2.112938 2.606363 7.200824 7.209089 3.574066 9.503807 10.394990 5.712800 0.000000 10.151091 12.235552 12.134806 9.209841 6.493222 9.171408 8.063155 2.571750 4.977304 3.377292 5.707351 6.365455 7.005693 8.539546 4.645154 7.242823 10.162842 9.385454 7.001233 10.996227 2.141160 1.098870 8.935868 8.988163 4.397209 9.543169 10.921477 8.315281 3.670854 0.000000 11.170575 12.938018 13.023809 9.506076 6.915544 9.725545 7.174751 3.192544 4.858677 2.753759 4.887412 6.216041 7.152656 8.633462 4.116113 6.816006 10.817852 9.903270 6.269939 11.809088 2.176349 1.105163 9.026886 8.893247 4.606726 10.270448 11.466126 7.902276 2.630207 1.794566 0.000000 10.632938 12.495687 12.816509 9.489080 6.881423 9.277620 7.211285 3.165987 4.851655 2.779092 4.919263 6.205466 7.125723 8.600635 4.131957 6.818316 10.655592 9.666479 6.294326 11.475923 2.172779 1.105369 8.808490 9.036177 4.585961 10.197649 11.420991 7.900765 2.681853 1.792994 1.787720 0.000000 0.3998635 0.0772815 0.0684704 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= 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 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= 13530 NPrTT= 67650 LenC2= 10146 LenP2D= 30840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.58D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2343.77293107956 -2342.63791591806 1.135015161501 -2343.94494410134 -1.307028183273 -2344.05876465861 -0.113820557273 -2344.22447953410 -0.165714875491 -2344.27758731482 -0.053107780715 -2344.28213058018 -0.004543265362 -2344.28342588742 -0.001295307242 -2344.28356231845 -0.000136431026 -2344.28357629142 -0.000013972977 -2344.28358102139 -0.000004729969 -2344.28390767650 -0.000326655104 -2344.28389911815 0.000008558346 -2344.28391052995 -0.000011411798 -2344.28391028382 0.000000246133 -2344.28391068321 -0.000000399393 -2344.28391070441 -0.000000021205 -2344.28391070574 -0.000000001330 -2344.28391070590 -0.000000000162 -2344.28391070581 0.000000000095 -2344.28391071 20 2.337582510832e+03 -9.809939200647e+03 2.990979323525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230870 IEndB= 230870 NGot= 402653184 MDV= 402508915 LenX= 402508915 LenY= 402438778 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. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37062267e+00 1.37466140e+00 7.78732574e-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 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006026015 0.021587792 -0.049868312 0.017033591 -0.050510314 0.002587655 0.028638784 0.033742368 0.028590567 0.005373777 0.001170915 0.017279910 0.007358813 0.077453320 0.003257899 -0.010099372 -0.010293124 -0.067169910 -0.011055907 -0.081201911 -0.005196103 0.059892105 0.039863209 0.010355036 -0.006942252 -0.006488413 -0.001836700 0.002301093 -0.002011051 0.000076645 -0.006451517 0.008338968 -0.000628404 0.003958056 0.028308518 0.002538650 -0.023290683 -0.076464956 -0.006800962 0.005466016 -0.012674364 0.004983116 0.008791495 0.008771724 0.001816819 -0.008832486 -0.023534195 -0.002777710 -0.001644611 0.013244595 0.016537048 0.001423078 0.004693809 0.058373080 0.010630807 0.075838279 0.005036829 -0.022338499 0.003396101 0.013409205 -0.045673250 -0.048838072 -0.008911087 -0.014421202 0.018059137 -0.001061086 -0.003027554 0.001531345 0.002375456 -0.005558598 0.000769367 -0.006413177 -0.006312964 -0.007899566 -0.000991082 0.004615264 -0.007122973 -0.005052237 -0.000549721 -0.000775730 -0.012439570 0.005224261 0.000209417 0.000773324 0.008828515 0.001697921 0.001304186 0.002666567 -0.003655387 0.000181496 -0.000308914 -0.003743678 0.001968757 0.000331321 -0.003463051 -0.002299340 0.081201911 0.024238391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2344.32156571697 -2344.32160452216 -0.000038805192 -2344.32162314999 -0.000018627832 -2344.32162037662 0.000002773372 -2344.32162470632 -0.000004329705 -2344.32162497608 -0.000000269758 -2344.32162524853 -0.000000272452 -2344.32162527982 -0.000000031285 -2344.32162528097 -0.000000001154 -2344.32162528103 -0.000000000063 -2344.32162528107 -0.000000000036 -2344.32162528 11 2.336286756325e+03 -9.766705761067e+03 2.970138581725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230870 IEndB= 230870 NGot= 402653184 MDV= 402508915 LenX= 402508915 LenY= 402438778 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. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 -100.728857 -100.728581 -100.727727 -18.839951 -18.809439 -18.794983 -18.790724 -18.745899 -14.087961 -14.086217 -14.020976 -10.091841 -10.065579 -10.061418 -10.059065 -10.042320 -10.017389 -10.009350 -10.001707 -9.966847 -9.957067 -9.938353 -9.207618 -9.207333 -9.206495 -7.034261 -7.033874 -7.033285 -7.019262 -7.019156 -7.019053 -7.018966 -7.018128 -7.017864 -1.046186 -1.011871 -1.005737 -0.971601 -0.967884 -0.944620 -0.897742 -0.869239 -0.847117 -0.774732 -0.770565 -0.768664 -0.748505 -0.721673 -0.703616 -0.657880 -0.641581 -0.604860 -0.579768 -0.568618 -0.538219 -0.525352 -0.510516 -0.498540 -0.496684 -0.482452 -0.468506 -0.463947 -0.462963 -0.457943 -0.437496 -0.428300 -0.426150 -0.425221 -0.416343 -0.402895 -0.400858 -0.398486 -0.388820 -0.382489 -0.370659 -0.362247 -0.360004 -0.349417 -0.340392 -0.326986 -0.311707 -0.310718 -0.298246 -0.295702 -0.283627 -0.282573 -0.271131 -0.267960 -0.262137 -0.259720 -0.257219 -0.253302 -0.236138 -0.210994 -0.146852 -0.101299 -0.098496 -0.077515 -0.057286 -0.048353 -0.043627 -0.040296 0.011842 0.029328 0.055553 0.056617 0.071852 0.076175 0.089759 0.095622 0.103239 0.111465 0.114777 0.120011 0.124727 0.135995 0.147994 0.150808 0.155848 0.159896 0.163340 0.173622 0.175640 0.181258 0.198127 0.205492 0.220175 0.227015 0.232036 0.236608 0.245258 0.247568 0.262713 0.267447 0.275419 0.277727 0.283792 0.286859 0.295478 0.304490 0.310193 0.327097 0.327893 0.336431 0.340897 0.344256 0.353804 0.361162 0.364787 0.369839 0.376417 0.385691 0.393309 0.415871 0.434178 0.438880 0.449997 0.457185 0.463821 0.477877 0.485545 0.489377 0.503937 0.515883 0.530245 0.548436 0.557740 0.563285 0.572384 0.588905 0.596365 0.603717 0.609260 0.623036 0.627429 0.642540 0.648332 0.667844 0.681728 0.699601 0.707678 0.710640 0.722126 0.724103 0.732135 0.734686 0.753820 0.766211 0.768616 0.775312 0.779798 0.803540 0.808102 0.831577 0.845025 0.855692 0.865126 0.870919 0.888405 0.894758 0.903469 0.908487 0.926524 0.936931 0.942876 0.955297 0.976235 0.985235 1.002729 1.012589 1.020310 1.045710 1.059156 1.070598 1.076755 1.120685 1.150401 1.205449 1.226005 1.230141 1.271118 1.317287 1.341503 1.411335 1.431956 1.601713 1.665008 1.666582 1.696556 1.715226 5.845398 5.847912 5.861252 5.869252 5.884755 5.893758 5.896057 5.897605 5.900044 8.561101 8.693032 8.703925 22.285050 22.345157 22.363940 22.396095 22.432752 22.464646 22.521252 22.566559 22.575973 22.592467 22.664442 31.408102 31.465568 31.514664 41.481402 41.486590 41.500531 41.513499 41.557499 217.435433 217.574045 217.586553 137.016917 137.016898 137.016906 29.115457 29.116761 29.116458 29.117281 29.117257 22.043916 22.043280 22.044950 15.962592 15.957399 15.957871 15.958866 15.954891 15.957164 15.954175 15.956443 15.954501 15.952926 15.954636 21.398175 21.398212 21.398151 20.478292 20.478481 20.478052 20.497972 20.498151 20.497927 20.497976 20.498001 20.498360 2.460661 2.323331 2.590003 2.244158 2.773081 2.523166 2.097758 2.176512 2.178824 1.729360 3.137775 3.152400 1.784957 1.613226 1.811502 1.730443 1.785868 1.957447 1.756282 1.959926 1.935172 1.713483 1.699273 1.667003 1.476247 1.537084 1.578037 1.363257 1.604243 1.453460 1.561838 1.883269 1.685154 1.446652 2.064982 1.881458 1.756803 2.030818 1.618655 1.606365 1.477966 1.906110 2.279832 1.761414 2.115185 1.752185 2.311348 2.313532 2.356885 2.425107 2.531700 2.522020 2.623364 1.841236 2.429864 2.385150 2.446111 2.022870 1.994185 2.392086 1.931249 2.070569 3.018084 2.312053 2.623255 2.202577 2.570475 2.031721 2.278014 1.335571 2.003958 1.679457 1.323341 1.887902 1.595466 1.885038 1.676324 1.588442 1.934672 1.510665 1.543358 1.830665 1.185917 1.676936 1.630485 1.639832 1.968630 1.889380 1.970924 2.038959 1.768692 1.165921 1.808384 1.274241 1.414719 1.679083 1.947790 1.908475 1.486507 1.946390 1.717471 1.646726 1.641754 1.496339 1.889946 1.791557 1.871737 1.916624 2.362516 2.370046 1.487912 2.162024 2.482000 1.755909 2.803613 1.910814 1.782080 2.415903 2.272435 1.942283 1.862345 2.701572 3.009652 2.838271 2.104773 2.304221 2.507653 2.601361 2.741411 2.275371 3.303072 2.654030 2.965126 2.284880 2.332841 3.181016 3.100128 2.483947 2.789979 2.780928 2.366256 2.256389 2.360204 2.654447 2.960160 2.517532 2.787974 2.903313 2.741396 2.698903 3.000050 2.896003 2.699772 2.983043 2.626483 2.744876 2.606725 2.764696 2.868484 2.926353 2.790309 2.823352 2.723631 2.851796 3.076054 2.871691 2.867179 3.007091 3.013939 3.168732 3.070516 3.351568 3.174597 2.955057 2.914040 2.884148 2.535041 2.839982 2.941748 2.672644 2.771237 2.948521 2.884159 2.619502 2.955048 2.936374 3.411513 3.145761 3.043257 4.008712 3.897105 5.066910 5.208616 5.112657 5.209469 5.191196 16.522700 16.523854 16.544926 16.529320 16.522403 16.520536 16.572713 16.575317 16.511744 34.755959 34.788027 34.792601 57.410537 57.407392 57.404768 57.402895 57.394348 57.407360 57.395523 57.384870 57.387461 57.386601 57.390881 80.073946 80.074264 80.071252 105.846511 105.847819 105.843371 105.841913 105.843379 561.648128 561.799451 561.812972 2.336286756325D+03 PT7953S 2017-10-12T03:10:53.000+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 Cl O O O O O N N N C C C C C C C C C C C H H H H H H H H H H 0.214618 0.177643 0.183655 -0.246742 -0.150548 -0.158322 -0.169235 -0.230649 -0.468921 -0.415895 -0.048054 0.330111 0.148102 -0.420752 0.183333 -0.398806 -0.410792 0.297509 -0.015184 -0.821819 0.270306 -0.802240 0.272173 0.272711 0.413835 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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 0.74388 1.22396 0.97488 1.01118 1.09677 0.90822 1.79927 1.79425 1.79303 0.22740 0.22794 0.22809 0.88109 0.81596 0.79984 0.84974 0.75888 0.73652 0.74387 1.22396 0.97485 1.01124 1.09477 0.91057 1.79807 1.79005 1.79847 0.22764 0.22847 0.22758 0.86431 0.76008 0.86984 0.85004 0.67153 0.85020 0.74387 1.22396 0.97492 1.01103 1.09469 0.90794 1.79334 1.79709 1.79615 0.22821 0.22783 0.22793 0.80205 0.85083 0.83830 0.75769 0.82459 0.80119 1.13242 0.85925 0.95231 0.90410 1.07154 1.16855 1.17325 0.28800 0.35009 0.35056 1.13258 0.85908 0.98075 0.87914 1.33398 1.06410 0.95578 0.43631 0.20292 0.34220 1.13256 0.85910 0.98124 0.85456 1.16958 1.12834 1.07399 0.38061 0.38693 0.22139 1.13255 0.85913 0.97829 0.86002 1.31068 1.05267 1.00013 0.43171 0.22292 0.36523 1.13252 0.85921 0.97191 0.87344 1.09005 1.26661 1.02320 0.25209 0.41669 0.38344 1.15910 0.83112 0.82717 0.74688 0.96740 1.04287 1.12549 0.08641 0.24014 0.41917 1.15915 0.83111 0.83013 0.72067 0.99394 0.97846 1.15483 0.22092 0.04865 0.45616 1.15972 0.83034 0.88371 0.73688 1.12283 0.91190 0.90548 0.30353 -0.12047 0.30604 1.17438 0.81392 0.76394 0.35405 0.86088 0.91158 0.80698 -0.10203 -0.12506 0.20486 1.17460 0.81378 0.79390 0.33747 0.92009 0.86555 0.68360 0.05819 0.03425 0.16353 1.17432 0.81411 0.74232 0.66769 0.75163 0.88495 0.98422 0.05809 0.13113 0.20142 1.17437 0.81439 0.78340 0.16814 0.83512 0.90073 0.81171 0.15680 -0.00403 0.17489 1.17437 0.81397 0.75500 0.59040 0.92665 0.92922 0.75758 0.14121 0.06452 0.22852 1.17423 0.81415 0.72713 0.61451 0.87030 0.92970 0.89494 0.07590 0.18124 0.11303 1.17466 0.81398 0.80876 0.23632 0.81850 0.77658 0.83034 0.07357 0.11479 0.05112 1.17451 0.81408 0.78862 0.28887 0.87559 0.86497 0.75819 0.21174 0.04275 0.18616 1.17485 0.81376 0.71622 0.94430 0.81144 0.76547 0.80053 0.18439 0.19296 0.17715 1.17461 0.81416 0.79910 0.24206 0.90046 0.83826 0.71993 0.02065 0.07753 0.15589 1.17416 0.81431 0.72518 0.72652 0.88081 0.93533 0.93297 0.16068 0.22754 0.19896 0.50053 0.22678 0.50751 0.21867 0.44977 0.12841 0.49675 0.19672 0.49904 0.20785 0.50922 0.23007 0.48218 0.15314 0.50324 0.22092 0.50291 0.24830 0.50236 0.24538 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 Cl O O O O O N N N C C C C C C C C C C C H H H H H H H H H H 0.129118 0.104440 0.098362 -0.250055 -0.186832 -0.188295 -0.213347 -0.269164 -0.445741 -0.394030 -0.039971 0.336486 0.155047 -0.409875 0.184485 -0.381451 -0.395117 0.301386 -0.005499 -0.581070 0.257346 -0.776486 0.272695 0.273823 0.421820 0.306535 0.293109 0.260713 0.364679 0.275839 0.248789 0.252260 0.00000 -1.27371259e+00 1.04213788e+00 8.40287665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2375 2.6489 2.1358 4.6967 -133.8578 -169.0869 -148.7362 -36.7103 12.1187 -3.2595 16.7025 -18.5266 1.8241 -36.7103 12.1187 -3.2595 -587.4411 -108.6599 77.7954 -32.4254 75.9607 40.4933 -120.6349 -62.8628 29.8009 25.5632 -14377.8004 -3640.0532 -668.8836 -2279.5800 552.2385 -1681.2896 134.0313 262.4131 164.4506 -3318.5782 -2635.9993 -628.5960 48.8262 94.4817 -420.8551 0 -2344.3216253 8.762E-9 1.841E-5 12.4178867,-13.7740389,1.3561522,-27.2932057,9.0099422,-2.4233681 C01 [X(C11H10Cl3N3O5)] -1.2737126 1.0421379 0.8402877 @ -0.000021117 0.000039824 -0.000027345 0.000038284 -0.000028479 -0.000028301 0.000023557 0.000022541 0.000022754 -0.000031159 -0.000028795 0.000005441 -0.000008240 -0.000001935 0.000003421 -0.000019129 -0.000007219 -0.000030456 -0.000004650 0.000001760 -0.000012609 -0.000013773 -0.000015304 -0.000013525 -0.000000793 0.000024562 0.000000910 0.000000904 -0.000019264 0.000019654 0.000001657 0.000012968 -0.000005088 -0.000010972 -0.000007084 -0.000002868 0.000037607 0.000007814 0.000005595 -0.000006029 0.000009371 -0.000003744 -0.000032763 -0.000018248 -0.000015384 -0.000017382 -0.000012839 -0.000010134 -0.000017255 -0.000001179 0.000032007 0.000038202 0.000036336 0.000006612 0.000037786 -0.000016615 0.000001338 -0.000037848 -0.000017378 0.000034051 0.000048754 0.000014813 0.000006353 -0.000043762 0.000008854 0.000019427 0.000001911 0.000007974 -0.000012581 0.000005780 0.000001705 0.000004040 0.000014734 -0.000011359 0.000003245 0.000004392 0.000004292 -0.000003870 0.000007511 -0.000002805 0.000006647 -0.000001148 0.000003533 -0.000008920 -0.000007473 0.000004348 -0.000000702 -0.000003085 -0.000006504 0.000013214 -0.000001122 -0.000012385 -0.000006635 0.000016618 0.000006696 -0.000002548 360.49379999999985 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000187555 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H10Cl3N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.49379999999985 0 1 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29208.inp" -scrdir="/scratch/" chk=000187555-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 000187555 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 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 0 0 2 2 2 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 (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| 0.000130 0.000041 0.104345 0.029501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.9587851282 264 604 264 94 94 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 0 360.49379999999985 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036109 0.000000 3.022402 3.029854 0.000000 4.664001 4.382082 5.078122 0.000000 5.122114 6.235227 6.473993 2.730482 0.000000 3.233705 3.355548 4.857120 2.336482 3.264032 0.000000 10.316441 10.312587 11.725044 6.760753 6.030896 7.286040 0.000000 7.993655 9.825262 9.858964 6.641221 3.933461 6.714582 6.432059 0.000000 7.497346 8.539782 9.155476 4.894719 2.717521 5.247040 4.097664 2.668509 0.000000 9.431915 10.774901 11.307350 7.276999 4.915018 7.452118 4.686159 2.331787 2.389864 0.000000 9.614855 10.299677 11.293490 6.640929 4.991581 7.002933 2.356185 4.228523 2.409742 2.330132 0.000000 7.060574 7.639306 8.503445 3.844883 2.392113 4.409267 3.647479 3.980086 1.395656 3.665864 2.825624 0.000000 5.760474 6.327446 7.020729 2.462521 1.259158 3.222426 4.967089 4.452468 2.435092 4.821928 4.315555 1.497066 0.000000 5.622501 5.438752 6.473212 1.465260 2.448357 2.735452 5.301725 5.988294 3.836102 6.212127 5.298666 2.597506 1.536043 0.000000 8.781716 9.793969 10.526808 6.167044 4.100160 6.464274 3.537086 2.920711 1.382641 1.410844 1.325789 2.387753 3.716634 4.983109 0.000000 8.033666 8.201415 9.383732 4.470094 3.674993 5.088250 2.408503 5.061703 2.398869 4.147301 2.473826 1.380381 2.562285 3.031269 2.736679 0.000000 2.806241 2.798244 2.755710 2.363630 3.976112 2.503691 8.973915 7.705767 6.585042 8.850763 8.616308 5.806353 4.327490 3.723487 7.940600 6.634841 0.000000 3.333017 3.266325 4.198313 1.411814 3.055933 1.241281 7.556178 6.864458 5.408287 7.720126 7.287876 4.514208 3.110374 2.427560 6.712080 5.252821 1.523777 0.000000 9.343444 9.612784 10.831762 5.951609 4.883634 6.448270 1.264075 5.217614 2.833647 3.655730 1.430963 2.493955 3.912796 4.516262 2.378819 1.485015 8.091584 6.701159 0.000000 1.850806 1.860591 1.879503 3.756269 5.147953 3.029949 10.122780 8.636782 7.705447 9.887913 9.743816 6.995488 5.564731 5.000866 9.042454 7.821662 1.527472 2.589828 9.249960 0.000000 9.087244 10.783296 11.009096 7.476232 4.861547 7.558782 6.004201 1.269223 2.903153 1.401586 3.666456 4.298535 5.124138 6.629737 2.520041 5.106940 8.748469 7.784402 4.893492 9.708469 0.000000 10.294214 12.164767 12.291625 8.968142 6.315809 8.975805 7.116686 2.456777 4.404587 2.462087 4.766915 5.796504 6.637067 8.145975 3.824955 6.519733 10.142307 9.230849 6.117488 11.042664 1.517045 0.000000 5.645002 5.218103 6.751931 2.122390 3.133379 2.463119 5.128539 6.430880 4.175653 6.465854 5.364394 2.900298 2.173129 1.106943 5.195139 3.050141 4.065462 2.604034 4.468504 5.110216 6.983230 8.484210 0.000000 6.586879 6.141215 7.098526 2.052797 3.186088 3.759281 5.031610 6.482170 4.185748 6.482186 5.330499 2.882117 2.191731 1.101800 5.191697 2.978497 4.412795 3.300263 4.398746 5.775587 7.022929 8.531236 1.808514 0.000000 7.045690 8.422206 8.757479 4.946965 2.387317 5.203611 5.137002 1.884405 1.041275 2.568036 3.322711 2.141031 2.619673 4.147570 2.098014 3.355925 6.336192 5.316926 3.873150 7.400559 2.529898 4.030899 4.593359 4.629963 0.000000 2.956165 3.775155 2.915266 2.694891 3.632508 3.101064 9.134905 7.154754 6.343723 8.513444 8.529221 5.748562 4.261204 3.994630 7.724900 6.740271 1.106482 2.135138 8.157113 2.154255 8.269979 9.610567 4.546338 4.665831 5.950312 0.000000 3.774305 2.999843 2.854482 2.463107 4.587034 3.254755 9.208213 8.428464 7.133800 9.458906 9.054415 6.233315 4.771200 3.913292 8.470851 6.930380 1.104066 2.145627 8.411682 2.155430 9.437499 10.862240 4.320195 4.356246 6.971676 1.774560 0.000000 8.027315 7.789203 9.169089 4.169631 4.091826 4.914667 2.656131 6.071281 3.405005 5.239170 3.451823 2.167455 2.850027 2.721385 3.828394 1.092621 6.423018 5.029621 2.207764 7.607701 6.184702 7.608840 2.578337 2.464181 4.289208 6.679942 6.588104 0.000000 10.391780 11.666872 12.297073 8.154692 5.888510 8.323609 4.660489 3.246131 3.268491 1.024515 2.408512 4.420318 5.693692 7.011375 2.034920 4.646682 9.807557 8.631154 3.838144 10.846475 2.112937 2.606363 7.200823 7.209089 3.574066 9.503807 10.394990 5.712800 0.000000 10.151091 12.235552 12.134806 9.209842 6.493223 9.171408 8.063155 2.571751 4.977305 3.377293 5.707352 6.365456 7.005693 8.539547 4.645155 7.242824 10.162843 9.385455 7.001233 10.996228 2.141161 1.098870 8.935868 8.988164 4.397210 9.543170 10.921477 8.315281 3.670854 0.000000 11.170574 12.938018 13.023808 9.506076 6.915544 9.725544 7.174750 3.192544 4.858677 2.753759 4.887412 6.216041 7.152655 8.633461 4.116113 6.816006 10.817852 9.903270 6.269939 11.809088 2.176348 1.105163 9.026885 8.893246 4.606726 10.270448 11.466126 7.902275 2.630206 1.794566 0.000000 10.632938 12.495687 12.816509 9.489080 6.881423 9.277620 7.211284 3.165987 4.851655 2.779092 4.919263 6.205466 7.125723 8.600635 4.131957 6.818316 10.655592 9.666479 6.294326 11.475924 2.172778 1.105369 8.808490 9.036177 4.585961 10.197649 11.420991 7.900764 2.681852 1.792994 1.787719 0.000000 C11H10Cl3N3O5 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 0 360.49379999999985 AuxInfo=1/0/N:22,16,17,14,21,12,13,19,18,15,20,1,2,3,10,9,11,8,5,7,6,4/E:(12,13,14)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,18.1,19.1,20.1,21.1/rA:32ClClClOO1O1O1O1NNN2C3C3CC3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;;;;;s9;s5s12;s4s13;s9s10s11;s12;;s4s6s17;s7s11s16;s1s2s3s17;s8s10;s21;s14;s14;s9;s17;s17;s16;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3998635 0.0772815 0.0684704 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= 13530 NPrTT= 67650 LenC2= 10146 LenP2D= 30840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.58D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2343.78898391225 -2340.83737140927 2.951612502980 -2342.70594352015 -1.868572110878 -2341.50165922851 1.204284291637 -2344.26997727818 -2.768318049670 -2344.28991789830 -0.019940620119 -2344.31625555660 -0.026337658298 -2344.32091904662 -0.004663490021 -2344.32141338200 -0.000494335382 -2344.32148376552 -0.000070383519 -2344.32149716589 -0.000013400375 -2344.32163488197 -0.000137716075 -2344.32161484395 0.000020038022 -2344.32163809228 -0.000023248331 -2344.32163766969 0.000000422585 -2344.32163849383 -0.000000824132 -2344.32163855182 -0.000000057989 -2344.32163855687 -0.000000005054 -2344.32163855710 -0.000000000226 -2344.32163855713 -0.000000000035 -2344.32163855715 -0.000000000019 -2344.32163856 21 2.336286648965e+03 -9.766705459317e+03 2.970138386666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231298 IEndB= 231298 NGot= 402653184 MDV= 402508487 LenX= 402508487 LenY= 402438350 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. 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= 402652596 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= 630000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 1.61D-14 1.01D-09 XBig12= 5.67D+02 1.22D+01. AX will form 97 AO Fock derivatives at one time. 97 vectors produced by pass 1 Test12= 1.61D-14 1.01D-09 XBig12= 2.14D+02 3.32D+00. 96 vectors produced by pass 2 Test12= 1.61D-14 1.01D-09 XBig12= 1.26D+00 1.91D-01. 96 vectors produced by pass 3 Test12= 1.61D-14 1.01D-09 XBig12= 1.78D-03 4.95D-03. 91 vectors produced by pass 4 Test12= 1.61D-14 1.01D-09 XBig12= 6.01D-07 5.39D-05. 28 vectors produced by pass 5 Test12= 1.61D-14 1.01D-09 XBig12= 6.02D-11 6.21D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.01D-09 XBig12= 7.75D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 508 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.985 -7.413 222.431 21.125 -9.301 121.089 355.237 -85.590 514.007 61.229 -44.557 237.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3258.200S 2017-10-12T03:25:37.000+02:00 -100.72888 -100.72858 -100.72772 -18.83996 -18.80943 -18.79498 -18.79073 -18.74590 -14.08796 -14.08622 -14.02098 -10.09184 -10.06558 -10.06142 -10.05907 -10.04232 -10.01739 -10.00935 -10.00171 -9.96685 -9.95707 -9.93836 -9.20764 -9.20733 -9.20648 -7.03427 -7.03387 -7.03327 -7.01928 -7.01918 -7.01905 -7.01896 -7.01812 -7.01785 -1.04619 -1.01187 -1.00574 -0.97160 -0.96789 -0.94462 -0.89774 -0.86924 -0.84712 -0.77473 -0.77057 -0.76866 -0.74851 -0.72168 -0.70362 -0.65788 -0.64158 -0.60486 -0.57977 -0.56862 -0.53822 -0.52535 -0.51052 -0.49854 -0.49669 -0.48245 -0.46851 -0.46395 -0.46296 -0.45795 -0.43750 -0.42830 -0.42615 -0.42522 -0.41635 -0.40290 -0.40086 -0.39849 -0.38882 -0.38249 -0.37066 -0.36225 -0.36000 -0.34942 -0.34039 -0.32699 -0.31171 -0.31072 -0.29825 -0.29570 -0.28363 -0.28257 -0.27113 -0.26796 -0.26214 -0.25972 -0.25722 -0.25330 -0.23614 -0.21099 -0.14686 -0.10130 -0.09850 -0.07751 -0.05729 -0.04835 -0.04363 -0.04030 0.01183 0.02933 0.05555 0.05662 0.07185 0.07617 0.08977 0.09562 0.10324 0.11146 0.11477 0.12000 0.12471 0.13598 0.14800 0.15080 0.15585 0.15989 0.16333 0.17362 0.17562 0.18125 0.19814 0.20548 0.22017 0.22702 0.23205 0.23662 0.24526 0.24757 0.26270 0.26748 0.27543 0.27773 0.28378 0.28680 0.29548 0.30449 0.31020 0.32710 0.32789 0.33644 0.34087 0.34425 0.35380 0.36115 0.36480 0.36984 0.37644 0.38571 0.39331 0.41588 0.43416 0.43889 0.45001 0.45719 0.46384 0.47789 0.48559 0.48936 0.50392 0.51587 0.53024 0.54842 0.55774 0.56329 0.57242 0.58891 0.59637 0.60372 0.60926 0.62300 0.62742 0.64254 0.64837 0.66783 0.68171 0.69961 0.70768 0.71066 0.72213 0.72411 0.73213 0.73470 0.75382 0.76620 0.76861 0.77533 0.77979 0.80355 0.80809 0.83159 0.84502 0.85569 0.86513 0.87093 0.88839 0.89476 0.90348 0.90848 0.92652 0.93693 0.94288 0.95531 0.97626 0.98524 1.00270 1.01257 1.02031 1.04573 1.05915 1.07060 1.07678 1.12068 1.15040 1.20545 1.22600 1.23017 1.27111 1.31729 1.34148 1.41135 1.43199 1.60170 1.66499 1.66655 1.69658 1.71520 5.84543 5.84793 5.86125 5.86927 5.88477 5.89380 5.89608 5.89762 5.90006 8.56111 8.69303 8.70394 22.28505 22.34516 22.36393 22.39610 22.43275 22.46465 22.52125 22.56656 22.57597 22.59247 22.66444 31.40810 31.46557 31.51466 41.48140 41.48658 41.50053 41.51350 41.55750 217.43543 217.57404 217.58656 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 Cl O O O O O N N N C C C C C C C C C C C H H H H H H H H H H 0.129061 0.104472 0.098362 -0.249996 -0.186835 -0.188271 -0.213347 -0.269099 -0.445757 -0.393891 -0.040038 0.336487 0.155090 -0.409934 0.184504 -0.381391 -0.395131 0.301341 -0.005498 -0.581104 0.257120 -0.776448 0.272749 0.273847 0.421836 0.306546 0.293123 0.260672 0.364665 0.275820 0.248793 0.252252 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 Cl Cl Cl O O O O O N N N C C C C C C C C C C C 0.129061 0.104472 0.098362 -0.249996 -0.186835 -0.188271 -0.213347 -0.269099 -0.023920 -0.029226 -0.040038 0.336487 0.155090 0.136662 0.184504 -0.120719 0.204537 0.301341 -0.005498 -0.581104 0.257120 0.000416 0.00000 1.09439176e+00 1.16642635e+00 -9.25664749e-01 2.26985090e+02 -7.41284502e+00 2.22430882e+02 2.11247183e+01 -9.30128178e+00 1.21088621e+02 -50.8804 -3.3880 -1.6781 0.0006 0.0020 0.0021 3.4421 9.2625 17.3931 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 -50.8794 8.9108 17.3496 20.7328 34.6300 60.3546 78.8165 85.4655 92.4420 99.3493 115.9599 129.8435 141.0652 167.2919 203.2782 210.9215 230.1279 240.1011 260.7342 281.9250 297.0102 306.4003 322.8269 329.1184 348.3499 389.1178 418.4245 434.2413 513.9641 537.1997 543.7400 564.1902 572.4143 575.1445 617.4753 646.1326 649.7350 665.6791 696.7564 716.6160 719.7842 756.6306 759.5090 849.6986 862.1639 878.7336 884.1435 936.4153 951.7313 969.3683 982.8512 991.6055 1008.5691 1028.8497 1041.2545 1064.9747 1092.4913 1112.5703 1156.6354 1211.6182 1226.6109 1228.5334 1237.8903 1246.6466 1326.8251 1347.6264 1386.7566 1391.3355 1415.0661 1420.5225 1423.3408 1452.2830 1464.1969 1492.7975 1546.3143 1596.4100 1610.6026 1615.7745 1624.7157 1687.5369 2996.3347 3008.6695 3022.6444 3081.3627 3087.3664 3098.1302 3142.8390 3186.9569 3241.8758 3524.6364 1.0339 10.8443 11.1869 13.7135 8.8367 7.0195 9.8056 6.6074 6.8242 8.3947 8.5870 6.0923 7.1179 8.0148 9.1620 8.3277 7.5607 5.7168 5.2268 10.2282 9.4527 8.4467 3.4508 6.1855 6.8271 10.5065 9.4883 4.3722 6.6127 4.2016 3.8672 8.5293 3.1316 5.3203 5.0729 4.7070 6.2047 2.8873 6.4323 7.7555 1.8724 2.6081 6.6586 6.5617 5.1731 1.8641 4.0169 1.0982 6.6241 2.9636 2.0243 2.4296 3.3089 3.3147 1.6726 3.5307 8.6285 3.0482 5.6303 1.9058 2.0463 1.1401 1.1471 1.6532 1.4768 1.6609 1.2400 3.4999 1.0902 1.3005 2.0272 1.3814 1.0454 2.8243 4.9722 7.0638 6.8332 8.3597 5.4429 10.3685 1.0386 1.0612 1.0615 1.0980 1.0984 1.1001 1.0987 1.0933 1.0822 1.0777 0.0016 0.0005 0.0020 0.0035 0.0062 0.0151 0.0359 0.0284 0.0344 0.0488 0.0680 0.0605 0.0835 0.1322 0.2231 0.2183 0.2359 0.1942 0.2094 0.4790 0.4913 0.4672 0.2119 0.3948 0.4881 0.9373 0.9787 0.4857 1.0292 0.7144 0.6736 1.5996 0.6046 1.0369 1.1396 1.1578 1.5433 0.7538 1.8398 2.3466 0.5715 0.8797 2.2631 2.7912 2.2656 0.8481 1.8501 0.5674 3.5351 1.6408 1.1521 1.4075 1.9831 2.0673 1.0685 2.3593 6.0677 2.2231 4.4378 1.6484 1.8140 1.0138 1.0356 1.5138 1.5318 1.7771 1.4049 3.9918 1.2862 1.5462 2.4198 1.7166 1.3205 3.7082 7.0048 10.6066 10.4436 12.8588 8.4652 17.3969 5.4938 5.6598 5.7142 6.1423 6.1686 6.2213 6.3937 6.5425 6.7014 7.8881 0.3907 0.6040 0.3805 0.4935 1.4412 3.3079 6.5430 1.3907 1.9363 2.7055 1.0840 2.9900 9.4978 3.9101 9.0651 7.3040 10.3318 2.5924 6.3615 0.7245 1.2464 2.7589 6.3417 26.0741 11.0537 7.6729 5.8110 0.6346 3.7966 3.1276 25.2996 11.8334 0.0881 31.4396 43.1919 27.1092 99.0805 28.9848 17.2696 53.3786 41.4162 61.1288 26.4454 14.2861 43.1439 17.4593 14.1260 95.5933 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