Gaussian 09 GINC-KIMIK2035 CBGUSER 000238871 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.0505999999998 0 1 AuxInfo=1/0/N:17,16,12,11,10,13,14,15,8,9,7,6,18,1,2,5,3,4/E:(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s6;s7;s10;s1s8;s2s9;s11;s12s16;s3s4s13;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28730.inp" -scrdir="/scratch/" chk=000238871.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238871 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 14 15 18 35 18 6 8 9 7 11 10 12 14 19 20 15 21 22 13 23 24 16 25 17 26 18 27 28 29 30 31 32 17 33 34 1.7874 1.7877 1.3799 0.9936 1.2083 1.4492 1.4856 1.4886 1.4188 1.4063 1.5041 1.4017 1.5322 1.1178 1.1167 1.5312 1.1132 1.1265 1.5331 1.1205 1.1095 1.3958 1.0919 1.397 1.0909 1.4957 1.1115 1.1188 1.1102 1.106 1.1043 1.1079 1.396 1.0895 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 18 6 6 8 5 5 7 6 6 10 5 5 5 14 14 19 5 5 5 15 15 21 7 7 7 13 13 23 6 6 16 7 7 17 10 10 10 18 18 27 1 1 1 8 8 29 2 2 2 9 9 31 11 11 17 12 12 16 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 35 8 9 9 7 11 11 10 12 12 14 19 20 19 20 20 15 21 22 21 22 22 13 23 24 23 24 24 16 25 25 17 26 26 18 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 17 33 33 16 34 34 4 13 13 112.8119 116.9224 114.6156 115.2054 118.4023 122.1062 119.4217 122.623 118.8881 118.4861 116.5921 106.6321 108.1109 109.3648 109.9182 105.6341 114.8213 109.1788 106.7086 110.663 109.3715 105.6279 110.9533 110.2562 111.0726 109.5322 109.9887 104.8635 120.6848 120.3843 118.9308 121.2723 119.4695 119.2571 111.0894 111.1086 109.9467 110.8857 108.704 104.9014 108.1329 107.7649 107.7062 111.9435 112.4991 108.6011 108.0544 107.7016 107.9024 112.9866 111.9951 108.0012 120.0572 119.7921 120.1504 119.6732 120.0337 120.293 119.3895 109.6978 130.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 35 35 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 25 25 7 7 26 26 10 10 27 27 28 28 11 11 33 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 4 13 7 11 7 11 14 19 20 14 19 20 15 21 22 15 21 22 10 12 10 12 16 25 16 25 13 23 24 13 23 24 17 26 17 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 18 27 28 18 27 28 18 27 28 17 33 17 33 16 34 16 34 3 4 3 4 3 4 12 34 12 34 -0.5908 178.699 147.1479 -29.7934 -73.5604 109.4983 81.3379 -156.2139 -43.034 -57.7171 64.731 177.911 -50.2326 -175.1578 71.1264 89.7726 -35.1525 -148.8683 2.3599 -177.0183 179.3855 0.0072 176.4617 -3.4374 -0.4494 179.6515 -73.45 48.079 163.8785 105.9307 -132.5404 -16.7409 0.2524 179.8503 -179.1518 0.4461 -179.3624 -60.803 61.819 59.6255 178.1849 -59.1931 -55.9171 62.6423 -174.7357 179.7269 -61.2169 61.0178 -56.1296 62.9266 -174.8387 59.833 178.8892 -58.8761 171.8476 -64.2032 51.4768 49.8951 173.8443 -70.4757 -64.8554 59.0939 174.7738 0.6353 -179.5888 -179.4641 0.3118 -0.0723 179.7847 -179.6711 0.186 155.9019 -24.9168 31.8259 -148.9929 -82.9944 96.1868 -0.3722 179.7712 179.8527 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 10003 LenP2D= 31794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00277 0.00314 0.00345 0.00411 0.00680 0.00877 0.01143 0.01394 0.01665 0.01960 0.02069 0.02087 0.02102 0.02135 0.02137 0.02145 0.02511 0.03018 0.03781 0.04223 0.04456 0.04493 0.04677 0.04972 0.05328 0.05433 0.05463 0.05526 0.05591 0.05739 0.05780 0.09193 0.09276 0.09480 0.09692 0.12902 0.13087 0.13149 0.13493 0.15386 0.15762 0.15787 0.16002 0.16007 0.16014 0.16033 0.16105 0.16341 0.19355 0.21086 0.21803 0.21920 0.22152 0.22262 0.22428 0.22657 0.23166 0.24103 0.24421 0.24495 0.25195 0.26099 0.27073 0.27739 0.29097 0.29596 0.29973 0.31066 0.31654 0.31830 0.31886 0.32030 0.32209 0.32305 0.32587 0.32693 0.32733 0.32930 0.32997 0.33114 0.33245 0.34284 0.34685 0.34786 0.34871 0.34938 0.35280 0.38893 0.40850 0.43366 0.45132 0.45696 0.46244 0.47273 0.48563 0.49409 0.69606 0.95418 RFO step: Lambda=-2.29634583D-08. 1 2 0.00060305 0.00000027 0.00000022 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.57633 3.57040 2.65033 1.88308 2.36656 2.71384 2.79407 2.80279 2.71865 2.69534 2.87886 2.68166 2.91718 2.09278 2.08421 2.90926 2.08702 2.08557 2.93320 2.08931 2.08843 2.66083 2.06773 2.66504 2.07318 2.86043 2.08358 2.09551 2.07803 2.07962 2.07935 2.07852 2.66747 2.07046 2.06873 1.90436 2.09006 2.12880 2.02176 2.13482 2.08146 2.06626 2.16394 2.06417 2.05246 1.98930 1.90173 1.90212 1.88653 1.91254 1.86775 1.95064 1.88122 1.96605 1.90713 1.90198 1.85354 1.95762 1.97252 1.89555 1.89869 1.89657 1.83780 2.12802 2.08917 2.06579 2.14274 2.05835 2.08156 1.95909 1.94462 1.90799 1.91343 1.87617 1.85852 1.90089 1.84666 1.83451 1.97792 1.96631 1.92766 1.90845 1.84728 1.84644 1.96793 1.95978 1.92638 2.09207 2.08667 2.10426 2.07129 2.10244 2.10934 2.12522 1.94890 2.20887 -0.01915 3.10209 2.60502 -0.49736 -0.85879 2.32202 1.67708 -2.49761 -0.46521 -1.16142 0.94707 2.97948 -0.96161 -3.05747 1.18668 1.86956 -0.22630 -2.26534 -0.10242 3.11880 3.00028 -0.06167 3.13715 -0.02676 0.03323 -3.13069 -1.02330 1.13090 -3.11975 2.03915 -2.08983 -0.05730 0.04293 -3.13392 -3.02417 0.08217 3.13421 -1.09872 1.10597 1.01726 3.06751 -1.01098 -1.01239 1.03787 -3.04062 -3.12396 -1.07406 1.11534 -1.04335 1.00654 -3.08725 0.97498 3.02488 -1.06891 2.93415 -1.19540 0.85399 0.73906 2.89269 -1.34110 -1.25318 0.90045 2.94985 0.01736 3.13835 -3.10220 0.01879 0.00727 3.13210 -3.09862 0.02622 2.64041 -0.52272 0.46940 -2.69373 -1.54406 1.57600 -0.03762 3.12080 3.12479 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00007 0.00005 0.00001 0.00002 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00005 0.00005 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00008 0.00000 -0.00005 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00007 -0.00011 -0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00005 -0.00004 0.00009 0.00005 0.00009 -0.00053 -0.00050 -0.00012 -0.00009 0.00041 0.00037 0.00047 0.00002 -0.00002 0.00008 -0.00025 -0.00017 -0.00023 0.00015 0.00022 0.00017 0.00007 0.00001 0.00004 -0.00001 -0.00006 -0.00005 -0.00003 -0.00002 0.00012 0.00012 0.00010 0.00017 0.00018 0.00015 0.00004 0.00006 -0.00001 0.00001 -0.00031 -0.00029 -0.00035 -0.00034 -0.00032 -0.00038 -0.00036 -0.00034 -0.00040 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00036 0.00027 0.00030 0.00034 0.00026 0.00029 0.00035 0.00027 0.00030 0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 0.00200 0.00203 0.00199 0.00203 0.00209 0.00213 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00004 0.00001 0.00004 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00015 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00007 0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00006 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00010 -0.00004 -0.00008 0.00008 0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00006 -0.00013 0.00006 0.00006 0.00012 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00006 0.00001 0.00000 0.00002 -0.00002 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-0.00002 0.00059 0.00052 0.00057 0.00055 0.00047 0.00053 0.00057 0.00049 0.00055 0.00009 0.00004 0.00010 0.00004 -0.00008 -0.00004 -0.00012 -0.00008 0.00116 0.00113 0.00122 0.00119 0.00112 0.00109 0.00001 -0.00003 0.00006 0.00002 3.57627 3.57033 2.65033 1.88310 2.36662 2.71386 2.79398 2.80275 2.71867 2.69532 2.87887 2.68162 2.91725 2.09279 2.08422 2.90926 2.08702 2.08559 2.93328 2.08928 2.08841 2.66083 2.06773 2.66503 2.07317 2.86038 2.08358 2.09549 2.07803 2.07963 2.07935 2.07850 2.66744 2.07046 2.06873 1.90429 2.09007 2.12893 2.02184 2.13489 2.08138 2.06627 2.16393 2.06418 2.05247 1.98920 1.90183 1.90219 1.88645 1.91253 1.86780 1.95058 1.88122 1.96611 1.90702 1.90210 1.85353 1.95752 1.97262 1.89557 1.89866 1.89658 1.83779 2.12801 2.08913 2.06584 2.14270 2.05838 2.08157 1.95909 1.94460 1.90793 1.91339 1.87621 1.85861 1.90093 1.84667 1.83455 1.97787 1.96628 1.92765 1.90847 1.84734 1.84643 1.96779 1.95982 1.92641 2.09206 2.08671 2.10423 2.07133 2.10244 2.10929 2.12512 1.94895 2.20891 -0.01903 3.10219 2.60429 -0.49815 -0.85871 2.32203 1.67782 -2.49698 -0.46444 -1.16144 0.94694 2.97949 -0.96204 -3.05773 1.18641 1.86988 -0.22580 -2.26485 -0.10236 3.11879 3.00041 -0.06163 3.13709 -0.02682 0.03311 -3.13081 -1.02374 1.13043 -3.12016 2.03879 -2.09022 -0.05762 0.04298 -3.13383 -3.02418 0.08219 3.13354 -1.09939 1.10525 1.01659 3.06685 -1.01170 -1.01306 1.03720 -3.04135 -3.12383 -1.07393 1.11543 -1.04334 1.00656 -3.08726 0.97498 3.02488 -1.06894 2.93475 -1.19489 0.85457 0.73961 2.89316 -1.34057 -1.25261 0.90094 2.95039 0.01746 3.13839 -3.10210 0.01883 0.00719 3.13206 -3.09874 0.02614 2.64157 -0.52159 0.47062 -2.69254 -1.54294 1.57709 -0.03761 3.12077 3.12485 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.002863 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.605760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 14 15 18 35 18 6 8 9 7 11 10 12 14 19 20 15 21 22 13 23 24 16 25 17 26 18 27 28 29 30 31 32 17 33 34 1.8925 1.8894 1.4025 0.9965 1.2523 1.4361 1.4786 1.4832 1.4386 1.4263 1.5234 1.4191 1.5437 1.1075 1.1029 1.5395 1.1044 1.1036 1.5522 1.1056 1.1051 1.4081 1.0942 1.4103 1.0971 1.5137 1.1026 1.1089 1.0996 1.1005 1.1003 1.0999 1.4116 1.0956 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 18 6 6 8 5 5 7 6 6 10 5 5 5 14 14 19 5 5 5 15 15 21 7 7 7 13 13 23 6 6 16 7 7 17 10 10 10 18 18 27 1 1 1 8 8 29 2 2 2 9 9 31 11 11 17 12 12 16 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 35 8 9 9 7 11 11 10 12 12 14 19 20 19 20 20 15 21 22 21 22 22 13 23 24 23 24 24 16 25 25 17 26 26 18 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 17 33 33 16 34 34 4 13 13 109.1117 119.7514 121.9715 115.8384 122.3162 119.2587 118.3882 123.9849 118.268 117.5974 113.9788 108.961 108.9836 108.0905 109.5804 107.0144 111.7632 107.7861 112.6466 109.2707 108.9752 106.2001 112.1636 113.0168 108.6068 108.7868 108.6656 105.2984 121.9266 119.7006 118.3608 122.7699 117.935 119.2648 112.2476 111.4188 109.3198 109.6317 107.4964 106.4855 108.913 105.8059 105.1098 113.3264 112.661 110.4466 109.346 105.8412 105.7933 112.7539 112.2871 110.3732 119.8668 119.5572 120.5653 118.6761 120.4607 120.8561 121.766 111.6636 126.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 35 35 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 25 25 7 7 26 26 10 10 27 27 28 28 11 11 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 18 18 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 4 13 7 11 7 11 14 19 20 14 19 20 15 21 22 15 21 22 10 12 10 12 16 25 16 25 13 23 24 13 23 24 17 26 17 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 18 27 28 18 27 28 18 27 28 17 33 17 33 16 34 16 34 3 4 3 4 3 4 12 34 12 -1.0974 177.7368 149.2567 -28.4966 -49.2049 133.0418 96.0896 -143.1026 -26.6546 -66.5445 54.2633 170.7114 -55.096 -175.1799 67.9919 107.1178 -12.9661 -129.7943 -5.8684 178.6943 171.9036 -3.5336 179.7456 -1.5335 1.9038 -179.3753 -58.6309 64.7959 -178.7487 116.8347 -119.7386 -3.2831 2.4595 -179.5606 -173.272 4.7079 179.5768 -62.9522 63.3676 58.2845 175.7555 -57.9247 -58.0057 59.4653 -174.2149 -178.9895 -61.5392 63.904 -59.7798 57.6704 -176.8863 55.8624 173.3127 -61.2441 168.1146 -68.4916 48.9302 42.3452 165.739 -76.8392 -71.8018 51.592 169.0138 0.9948 179.8142 -177.7427 1.0767 0.4165 179.4563 -177.5376 1.5022 151.2844 -29.9495 26.8946 -154.3393 -88.4679 90.2982 -2.1555 178.8087 179.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:17,16,12,11,10,13,14,15,8,9,7,6,18,1,2,5,3,4/E:(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s6;s7;s10;s1s8;s2s9;s11;s12s16;s3s4s13;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.342829 0.000000 8.480381 7.800091 0.000000 8.263593 6.038827 2.236164 0.000000 4.091985 4.080738 5.255533 4.625484 0.000000 4.851306 4.633056 5.533932 5.058503 1.449225 0.000000 6.221524 5.110974 4.838654 4.375359 2.463571 1.418770 0.000000 2.692033 4.879720 6.021303 5.696043 1.485574 2.501361 3.729742 0.000000 4.733372 2.690266 5.674968 4.453555 1.488583 2.472506 3.156444 2.511239 0.000000 6.958454 5.118034 3.665935 2.927204 2.919485 2.564434 1.504147 4.288181 3.220556 0.000000 4.622817 5.297231 6.781102 6.452667 2.498874 1.406308 2.439438 2.944116 3.501492 3.839021 0.000000 7.151429 6.098147 5.639266 5.381858 3.743455 2.428774 1.401651 4.865727 4.449685 2.497632 2.786736 0.000000 6.900533 6.112662 2.352125 2.462549 3.231203 3.231121 2.502453 4.261333 3.834959 1.533131 4.491040 3.455325 0.000000 1.787394 4.751916 7.521589 7.008126 2.567559 3.317993 4.705977 1.532194 3.096797 5.463669 3.247816 5.691665 5.683378 0.000000 5.047646 1.787746 7.052664 5.686221 2.544465 2.967351 3.715984 3.370943 1.531241 4.106282 3.536162 4.722949 5.065582 3.307792 0.000000 5.830175 6.262128 7.358274 7.159960 3.772878 2.435004 2.815777 4.302542 4.705044 4.318930 1.395767 2.414863 5.073372 4.577463 4.594278 0.000000 6.995497 6.617229 6.862867 6.705326 4.260521 2.812681 2.439112 5.105016 5.092590 3.797387 2.418464 1.397024 4.653593 5.649752 5.101323 1.396030 0.000000 7.826693 6.475259 1.379860 1.208302 4.246867 4.538303 3.822253 5.233605 4.473931 2.497581 5.875378 4.769015 1.495719 6.659069 5.786687 6.517453 6.051863 0.000000 2.869354 5.111932 5.749565 5.448800 2.099312 3.377832 4.418333 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2.825588 4.139614 4.125340 4.567759 5.384524 4.363261 4.121482 4.010774 1.806440 0.000000 6.296940 7.650371 8.468188 8.279234 4.638326 3.462127 3.951567 4.945600 5.829556 5.465851 2.169116 3.428346 6.160814 5.225928 5.816806 1.095641 2.183086 7.645196 5.987039 4.421381 6.609485 6.370042 6.069120 5.863808 2.468378 4.336702 6.097397 5.942301 4.478347 6.052075 5.682227 5.333135 0.000000 8.260999 7.905000 7.828437 7.622553 5.395302 3.960000 3.469468 6.236816 6.324028 4.694805 3.438036 2.180052 5.648798 6.892959 6.299497 2.185412 1.094726 7.020522 7.148653 5.853943 7.325327 6.461094 5.423505 4.599768 4.328971 2.501710 5.438900 5.901770 6.330768 7.556920 6.559836 5.498373 2.530189 0.000000 9.198583 7.329460 0.996482 2.391294 6.035720 6.392376 5.783211 6.754174 5.807079 4.464997 7.684048 6.709263 3.278007 8.142931 7.029277 8.376519 7.958283 1.968531 6.277068 7.011720 5.998136 4.877170 4.577172 4.594368 8.317152 6.601225 3.450404 3.720609 8.812738 8.203095 7.967135 7.145905 9.406189 8.728241 0.000000 0.2926454 0.2065899 0.1786040 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 9989 LenP2D= 31659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1629.47522193242 -1629.50788427627 -0.032662343856 -1629.69911844771 -0.191234171440 -1629.50262694792 0.196491499796 -1629.77460017724 -0.271973229325 -1629.78589838394 -0.011298206698 -1629.78637077755 -0.000472393603 -1629.78641265313 -0.000041875589 -1629.78641472380 -0.000002070669 -1629.78665990204 -0.000245178236 -1629.78666014576 -0.000000243724 -1629.78666006827 0.000000077492 -1629.78666035225 -0.000000283976 -1629.78666037401 -0.000000021765 -1629.78666037545 -0.000000001440 -1629.78666037551 -0.000000000055 -1629.78666037555 -0.000000000047 -1629.78666038 17 1.624480043705e+03 -6.967136991407e+03 2.149634817235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41480275e-01 7.22767955e-01 -6.14218717e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011776634 -0.021505424 -0.029125486 0.009209921 -0.011506985 0.034869941 -0.021510351 -0.000712027 -0.022905638 0.020829473 -0.016790866 0.065063657 0.015132951 0.002758620 -0.001928682 -0.007758382 -0.011657963 0.000587968 -0.002070515 0.003625341 0.007825848 -0.017689585 -0.001799800 -0.000175141 -0.021880810 -0.004802031 0.002149120 0.004925225 -0.005301331 0.012425301 0.004667996 -0.004131337 -0.005988794 -0.002333101 0.004985513 0.002737292 0.006636127 0.001579799 -0.009884065 0.001789912 0.018203351 0.024209994 -0.000275337 0.016411906 -0.026083849 0.007063640 0.005149101 -0.006668107 -0.001210857 0.011977120 -0.002453238 -0.016706943 0.010395953 -0.047558180 0.005313910 0.004099855 -0.001094861 0.004349302 -0.000873061 0.005917309 0.001111496 0.004884679 -0.001607551 0.016006003 -0.006442691 -0.002775975 -0.010502105 0.006481170 -0.006501974 0.001042821 -0.000341474 -0.003655317 -0.001937447 0.003048984 -0.000484356 -0.003151762 0.000900809 0.002288021 -0.000338333 -0.003354571 0.005304703 -0.001895510 0.002720016 0.006646029 -0.000803576 -0.009693365 0.001138113 -0.002348844 0.000001545 -0.003385918 -0.002308566 0.000012789 0.001550585 -0.001190500 -0.004648214 -0.000509018 0.003093568 0.001921231 -0.002252191 -0.000206200 0.004674391 -0.000970844 0.003169744 -0.000271036 0.003295302 0.065063657 0.012492119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1629.81034981754 -1629.81059317845 -0.000243360915 -1629.81059400950 -0.000000831050 -1629.81059320387 0.000000805639 -1629.81082443214 -0.000231228273 -1629.81082398396 0.000000448175 -1629.81082480650 -0.000000822541 -1629.81082502810 -0.000000221598 -1629.81082511055 -0.000000082446 -1629.81082511242 -0.000000001869 -1629.81082511257 -0.000000000155 -1629.81082511265 -0.000000000082 -1629.81082511267 -0.000000000012 -1629.81082511 13 1.623692358129e+03 -6.930305465199e+03 2.131659900138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696689 -100.691469 -18.817923 -18.774268 -14.037362 -10.045284 -9.968356 -9.962854 -9.958585 -9.957373 -9.953553 -9.924777 -9.923697 -9.916018 -9.914101 -9.913054 -9.912185 -9.908621 -9.175268 -9.170068 -7.001021 -6.995825 -6.987458 -6.987200 -6.982241 -6.981992 -1.023434 -0.943013 -0.881673 -0.787727 -0.780978 -0.770148 -0.738846 -0.695626 -0.694018 -0.684619 -0.645044 -0.618049 -0.583191 -0.580722 -0.552133 -0.546323 -0.522411 -0.486520 -0.464230 -0.455595 -0.443284 -0.442679 -0.434808 -0.421049 -0.417892 -0.416859 -0.401360 -0.392135 -0.379227 -0.375513 -0.369600 -0.365470 -0.360473 -0.354860 -0.350567 -0.340350 -0.336271 -0.327943 -0.322967 -0.309791 -0.306105 -0.283164 -0.269428 -0.261851 -0.259480 -0.256476 -0.252795 -0.242575 -0.228455 -0.186055 -0.059748 -0.047531 -0.044264 -0.039251 -0.028448 0.032123 0.048451 0.063661 0.074537 0.082236 0.085225 0.094421 0.100807 0.102509 0.115505 0.122802 0.127930 0.130845 0.134377 0.139875 0.143580 0.150297 0.155544 0.161027 0.168395 0.170066 0.176406 0.189286 0.194020 0.197921 0.215280 0.226116 0.232589 0.235859 0.247563 0.252638 0.259321 0.263522 0.280180 0.285320 0.294342 0.299843 0.305034 0.309009 0.322325 0.334407 0.338918 0.346226 0.356317 0.362543 0.371592 0.375017 0.380416 0.382158 0.388651 0.394796 0.401769 0.408134 0.417706 0.424604 0.436302 0.445387 0.447522 0.459713 0.468399 0.482237 0.492307 0.501574 0.519628 0.533658 0.550673 0.564220 0.567602 0.596347 0.614683 0.618817 0.632539 0.646272 0.648505 0.661909 0.670969 0.689470 0.705057 0.707408 0.714305 0.720811 0.730277 0.752046 0.767175 0.777485 0.799290 0.829391 0.830893 0.853205 0.869367 0.873904 0.898315 0.915733 0.924694 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0.69964 -0.56376 -0.53514 -0.16397 -0.19193 -1.11477 -0.44857 0.01569 0.64255 -0.88276 0.59546 -0.14447 0.29149 0.01203 -0.02123 -0.07770 0.12081 -0.26876 0.00283 0.17437 -0.00647 0.06094 -0.05169 0.08025 -0.39677 0.11134 0.21761 -0.07682 0.40061 0.04525 -0.02878 0.20709 -0.25196 0.12563 0.21319 0.25290 -0.07913 0.22977 -0.06562 -0.30852 -0.00060 -0.00232 -0.00420 -0.00414 0.00450 0.00251 -0.00920 -0.01054 -0.01482 0.02839 0.00496 0.00382 0.02476 -0.00462 0.01943 -0.05727 -0.02517 0.02747 -0.01563 0.00364 0.00045 -0.00162 -0.00754 0.00052 -0.00198 -0.00217 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97406 1.01218 1.08206 0.92913 1.80140 1.79618 1.78974 0.22785 0.22827 0.22877 0.90117 0.83496 0.75308 0.96574 0.84596 0.71795 0.74383 1.22404 0.97407 1.01211 1.08256 0.92806 1.80281 1.79836 1.78618 0.22773 0.22806 0.22903 0.91941 0.86308 0.70779 0.98288 0.88640 0.65617 1.13239 0.85935 0.95654 0.88777 1.05879 1.18470 1.19648 0.28645 0.42472 0.42607 1.13255 0.85915 0.97741 0.85341 1.23031 1.09475 1.04863 0.43987 0.38105 0.22391 1.15914 0.83114 0.80129 0.77235 1.21004 0.94220 0.92029 0.45398 0.05591 0.07604 1.17439 0.81389 0.75642 0.39690 0.87756 0.81133 0.87543 0.01017 -0.07619 0.09324 1.17437 0.81394 0.74988 0.40262 0.83532 0.91340 0.83829 -0.06478 -0.14576 0.06782 1.17434 0.81420 0.73396 0.63528 0.85961 0.91120 0.85986 0.05560 0.20229 0.17087 1.17432 0.81422 0.73217 0.64479 0.92926 0.90812 0.80121 0.14299 0.16027 0.05774 1.17424 0.81414 0.71799 0.71413 0.87531 0.90735 0.89824 0.14228 0.19736 0.15456 1.17434 0.81401 0.74928 0.53812 0.85258 0.91971 0.85664 0.20778 0.03590 0.19956 1.17441 0.81401 0.75389 0.55601 0.86160 0.91105 0.83459 0.22756 0.08008 0.20998 1.17422 0.81418 0.72575 0.65217 0.90508 0.89033 0.89698 0.14865 0.14484 0.14703 1.17450 0.81405 0.73664 0.77573 0.90156 0.88059 0.79452 0.12489 0.22889 0.15873 1.17448 0.81404 0.73457 0.78663 0.93877 0.91247 0.72860 0.19763 0.20887 0.10017 1.17441 0.81410 0.75310 0.55211 0.85157 0.91321 0.84170 0.14326 0.03648 0.18181 1.17439 0.81415 0.75215 0.53123 0.84763 0.93418 0.83229 0.09587 0.14789 0.12536 1.17472 0.81394 0.81286 0.23929 0.78900 0.76985 0.85214 0.09654 0.16067 0.09620 0.51249 0.23159 0.51159 0.22693 0.51371 0.24525 0.51455 0.21169 0.51100 0.24076 0.51495 0.24850 0.51925 0.25193 0.51680 0.25120 0.50794 0.22342 0.50233 0.22043 0.51240 0.21311 0.51240 0.21745 0.51238 0.22068 0.50989 0.20297 0.51590 0.25499 0.51558 0.25272 0.47270 0.15004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.056383 -0.052570 -0.413242 -0.241036 -0.222385 0.266862 0.414910 -0.417207 -0.365098 -0.595584 -0.347913 -0.423168 -0.499233 -0.590086 -0.596232 -0.261759 -0.255130 0.194778 0.255919 0.261481 0.241042 0.273755 0.248241 0.236549 0.228817 0.231998 0.268631 0.277248 0.274491 0.270149 0.266937 0.287143 0.229116 0.231694 0.377264 0.00000 -4.04020100e-01 6.89762630e-01 -6.35698387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0269 1.7532 -1.6158 2.5960 -117.7149 -119.4211 -141.3233 6.9144 -1.1713 -0.9071 8.4382 6.7320 -15.1702 6.9144 -1.1713 -0.9071 -184.0279 134.6883 -52.2010 -77.1615 32.4975 18.6691 -56.8983 76.3525 0.1148 -19.3649 -3363.4210 -2571.6378 -2825.7359 580.4266 399.9609 426.6826 5.8170 539.8366 114.4633 -1028.2387 -1159.1539 -949.7492 -71.8316 165.0536 195.9045 0 -1629.8108251 3.831E-9 1.679E-5 6.2736088,5.0050645,-11.2786733,5.1406637,-0.8708474,-0.6744269 C01 [X(C13H17Cl2N1O2)] -0.4040201 0.6897626 -0.6356984 @ 0.000005895 0.000001675 0.000004756 -0.000002881 0.000007397 -0.000005512 0.000010720 -0.000007299 0.000005642 0.000003919 -0.000023075 0.000045995 0.000051380 -0.000012894 0.000002007 -0.000009105 -0.000003999 -0.000014420 -0.000016065 0.000031443 -0.000020286 -0.000043616 0.000020799 0.000010438 0.000001279 0.000004901 0.000001171 0.000038808 0.000024667 0.000036823 0.000004855 -0.000003100 0.000001680 -0.000014357 -0.000010936 0.000007922 -0.000039620 -0.000046400 -0.000030854 0.000024282 -0.000013145 0.000002257 0.000003208 -0.000000796 0.000013884 -0.000011548 0.000011964 0.000005166 0.000011452 -0.000016006 -0.000008505 -0.000009349 0.000040964 -0.000075791 0.000010536 -0.000004877 -0.000003971 0.000004955 0.000001650 -0.000003649 0.000006823 0.000004773 0.000007513 -0.000014276 -0.000008499 0.000001271 -0.000009688 -0.000004784 -0.000006137 -0.000001259 -0.000007514 0.000001385 -0.000004048 0.000006545 0.000006934 0.000002584 -0.000000310 -0.000002235 0.000001222 0.000003336 0.000006337 0.000007903 0.000006583 0.000008883 -0.000004470 -0.000001988 0.000000417 0.000000470 0.000007251 0.000005025 -0.000006254 -0.000001471 -0.000008939 0.000001260 -0.000006009 0.000003313 -0.000003737 0.000004985 0.000002357 -0.000000642 -0.000000510 -0.000003855 -0.000000636 -0.000005320 0.000002976 273.0505999999998 AuxInfo=1/0/N:17,16,12,11,10,13,14,15,8,9,7,6,18,1,2,5,3,4/E:(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s6;s7;s10;s1s8;s2s9;s11;s12s16;s3s4s13;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000238871 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0505999999998 0 1 AuxInfo=1/0/N:17,16,12,11,10,13,14,15,8,9,7,6,18,1,2,5,3,4/E:(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s6;s7;s10;s1s8;s2s9;s11;s12s16;s3s4s13;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29747.inp" -scrdir="/scratch/" chk=000238871-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 000238871 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000066 0.086939 0.028331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.778080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.1423937105 230 524 230 76 76 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:17,16,12,11,10,13,14,15,8,9,7,6,18,1,2,5,3,4/E:(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s6;s7;s10;s1s8;s2s9;s11;s12s16;s3s4s13;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.693092 0.000000 8.539521 7.063871 0.000000 8.300028 5.096968 2.320478 0.000000 4.180219 4.166391 5.297593 4.655267 0.000000 5.058329 4.857551 5.551846 5.030273 1.436104 0.000000 6.459989 5.122644 4.946980 4.385633 2.518150 1.438647 0.000000 2.803308 5.059885 6.022949 5.711743 1.478558 2.521094 3.800779 0.000000 4.845618 2.804819 5.260625 4.036927 1.483173 2.553007 3.163162 2.509475 0.000000 7.204298 4.898967 3.729205 2.945935 3.060958 2.615474 1.523427 4.414147 3.168508 0.000000 4.865471 5.827790 6.795667 6.442185 2.469618 1.426311 2.460740 2.933924 3.713029 3.888404 0.000000 7.418552 6.203466 5.850839 5.453338 3.788600 2.452998 1.419070 4.934758 4.511216 2.517453 2.789916 0.000000 6.994144 5.612911 2.413619 2.473413 3.223586 3.192276 2.552301 4.237879 3.466680 1.552185 4.459125 3.596252 0.000000 1.892514 5.024357 7.466190 6.896325 2.534628 3.444039 4.832866 1.543707 3.138130 5.588336 3.469061 5.850826 5.647626 0.000000 5.395785 1.889376 6.523428 4.974329 2.502623 3.075040 3.611376 3.495211 1.539516 3.838085 3.950180 4.705071 4.612668 3.556290 0.000000 6.104995 6.816316 7.453656 7.195800 3.774330 2.478126 2.856094 4.320190 4.925916 4.371280 1.408053 2.427322 5.114009 4.816687 4.996522 0.000000 7.296203 6.978037 7.054348 6.780734 4.300640 2.865381 2.483768 5.170308 5.256850 3.840608 2.440220 1.410278 4.774481 5.872229 5.314433 1.411563 0.000000 7.895369 5.749971 1.402492 1.252330 4.286651 4.535773 3.887379 5.244062 4.076678 2.545501 5.879619 4.913966 1.513672 6.598121 5.221869 6.584325 6.185783 0.000000 2.930359 5.237637 5.633688 5.451131 2.115813 3.353795 4.442269 1.107451 2.723975 4.733501 3.966760 5.684471 4.242143 2.161295 3.963578 5.327767 6.075723 4.998535 0.000000 2.949268 6.062999 6.191523 6.229062 2.112699 2.611581 3.869824 1.102917 3.433157 4.664745 2.656112 4.801569 4.393590 2.177297 4.392713 3.907338 4.846553 5.565088 1.776987 0.000000 4.391672 2.965535 5.547183 4.410395 2.102434 3.435778 4.186163 2.495030 1.104406 4.110889 4.465943 5.554370 4.104279 2.927616 2.170735 5.778572 6.243167 4.502747 2.338942 3.552879 0.000000 5.813562 2.924205 4.399594 2.958194 2.162951 2.951726 3.068604 3.325465 1.103633 2.551147 4.303130 4.439550 2.790350 4.182402 2.166344 5.371728 5.433819 3.133437 3.359444 4.128037 1.765736 0.000000 7.251461 3.937668 4.022370 2.566385 3.116218 3.006934 2.204623 4.538042 2.700304 1.105615 4.356477 3.273392 2.176467 5.542962 3.185923 4.983706 4.551217 2.654756 4.791033 5.027927 3.626187 1.905197 0.000000 8.266833 5.627651 3.914904 3.232317 4.132724 3.493111 2.148618 5.481268 4.218771 1.105147 4.603242 2.542997 2.174542 6.645585 4.717657 4.793222 3.950674 2.878908 5.817583 5.650842 5.173645 3.535374 1.757414 0.000000 3.969085 6.042534 7.446752 7.115356 2.687582 2.185898 3.456355 2.611649 3.948171 4.788827 1.094198 3.883823 5.202311 2.769257 4.164099 2.154903 3.420793 6.570808 3.699266 2.272124 4.481531 4.738709 5.156366 5.596376 0.000000 8.460617 6.681764 5.798293 5.413252 4.673417 3.440341 2.162408 5.895308 5.216033 2.667753 3.886815 1.097081 3.790066 6.871717 5.390151 3.420965 2.169134 4.919287 6.558361 5.790437 6.276999 4.943565 3.425074 2.216393 4.980791 0.000000 7.428581 6.671193 2.476263 3.300120 3.891115 3.612042 2.894960 4.742805 4.416156 2.207922 4.659418 3.603106 1.102581 6.220558 5.551673 5.109815 4.678229 2.151356 4.782298 4.646231 5.047239 3.850214 3.093852 2.478663 5.440140 3.698582 0.000000 5.955178 5.361514 2.887209 2.977437 2.469704 2.808619 2.713770 3.256838 2.875192 2.185821 4.049927 3.947035 1.108894 4.714642 4.231757 4.950365 4.924912 2.128408 3.159222 3.451321 3.341453 2.446661 2.620690 3.083477 4.603125 4.406209 1.771789 0.000000 2.434035 5.270246 8.081873 7.451627 2.874115 3.358055 4.768552 2.221845 3.598882 5.762361 3.004714 5.576517 6.055192 1.099646 3.659866 4.214602 5.379713 7.143365 3.105539 2.559272 3.655413 4.662407 5.766743 6.747319 2.156271 6.638295 6.571801 5.232837 0.000000 2.424556 4.293585 7.628083 6.784085 2.867756 3.964362 5.240091 2.214307 2.915641 5.803677 4.222970 6.355023 5.921669 1.100490 3.137873 5.574053 6.519996 6.680447 2.519428 3.110303 2.467307 3.977082 5.546566 6.874194 3.651877 7.317223 6.645111 5.018271 1.807150 0.000000 4.792590 2.432179 7.428024 6.005400 2.814277 3.413420 4.250242 3.417471 2.211619 4.744126 3.936157 5.240747 5.464787 3.006352 1.100345 5.024974 5.590863 6.178940 3.996862 4.309615 2.532195 3.102138 4.212739 5.646821 3.881573 6.044676 6.336581 4.950773 2.955748 2.501445 0.000000 6.121884 2.431199 6.592123 5.024951 2.825378 2.860162 3.080657 4.044495 2.205511 3.424999 3.685544 3.959505 4.520900 4.232587 1.099905 4.477806 4.589279 5.241608 4.660767 4.764340 3.103102 2.542562 2.825588 4.139614 4.125341 4.567759 5.384524 4.363261 4.121482 4.010774 1.806441 0.000000 6.296939 7.650371 8.468188 8.279234 4.638326 3.462127 3.951567 4.945600 5.829556 5.465851 2.169116 3.428346 6.160814 5.225927 5.816805 1.095642 2.183086 7.645196 5.987038 4.421380 6.609485 6.370042 6.069120 5.863808 2.468378 4.336702 6.097397 5.942301 4.478346 6.052074 5.682227 5.333136 0.000000 8.260999 7.904999 7.828437 7.622553 5.395302 3.960000 3.469468 6.236816 6.324028 4.694805 3.438037 2.180052 5.648798 6.892958 6.299496 2.185412 1.094726 7.020523 7.148653 5.853943 7.325327 6.461094 5.423504 4.599767 4.328971 2.501710 5.438901 5.901770 6.330767 7.556920 6.559837 5.498372 2.530189 0.000000 9.198583 7.329460 0.996483 2.391295 6.035721 6.392376 5.783212 6.754175 5.807079 4.464998 7.684048 6.709264 3.278007 8.142932 7.029277 8.376519 7.958284 1.968532 6.277068 7.011720 5.998137 4.877170 4.577173 4.594369 8.317153 6.601225 3.450405 3.720610 8.812739 8.203096 7.967135 7.145906 9.406190 8.728242 0.000000 C13H17Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:17,16,12,11,10,13,14,15,8,9,7,6,18,1,2,5,3,4/E:(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s6;s7;s10;s1s8;s2s9;s11;s12s16;s3s4s13;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2926454 0.2065899 0.1786040 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= 11325 NPrTT= 55705 LenC2= 9989 LenP2D= 31659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1629.49906015776 -1629.49049866851 0.008561489253 -1629.69268937802 -0.202190709516 -1629.42177017156 0.270919206461 -1629.78520860132 -0.363438429759 -1629.80956090598 -0.024352304662 -1629.81076825074 -0.001207344759 -1629.81086057535 -0.000092324613 -1629.81086679105 -0.000006215698 -1629.81074072767 0.000126063386 -1629.81074110783 -0.000000380166 -1629.81074104491 0.000000062916 -1629.81074125601 -0.000000211097 -1629.81074127000 -0.000000013984 -1629.81074127163 -0.000000001634 -1629.81074127169 -0.000000000064 -1629.81074127168 0.000000000013 -1629.81074127 17 1.623692718485e+03 -6.930306253436e+03 2.131660399969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036356. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.33D+02 7.55D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.59D+01 2.58D+00. 105 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.92D-01 4.61D-02. 105 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.22D-04 1.02D-03. 73 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.77D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.99D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.75D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.944 5.829 196.901 -13.677 12.694 139.190 319.930 16.133 353.058 -41.275 19.408 237.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.100S 2018-01-11T01:42:57.000+01:00 -100.69670 -100.69146 -18.81792 -18.77427 -14.03733 -10.04528 -9.96836 -9.96286 -9.95857 -9.95737 -9.95355 -9.92476 -9.92369 -9.91601 -9.91409 -9.91304 -9.91217 -9.90861 -9.17528 -9.17006 -7.00103 -6.99582 -6.98747 -6.98721 -6.98223 -6.98199 -1.02343 -0.94301 -0.88166 -0.78772 -0.78098 -0.77015 -0.73884 -0.69562 -0.69401 -0.68461 -0.64504 -0.61804 -0.58319 -0.58072 -0.55213 -0.54632 -0.52241 -0.48651 -0.46422 -0.45559 -0.44328 -0.44267 -0.43480 -0.42105 -0.41789 -0.41685 -0.40136 -0.39213 -0.37923 -0.37551 -0.36960 -0.36547 -0.36047 -0.35486 -0.35057 -0.34035 -0.33627 -0.32794 -0.32296 -0.30978 -0.30610 -0.28316 -0.26943 -0.26186 -0.25947 -0.25647 -0.25279 -0.24257 -0.22845 -0.18605 -0.05974 -0.04751 -0.04426 -0.03924 -0.02844 0.03212 0.04846 0.06366 0.07454 0.08224 0.08524 0.09443 0.10081 0.10251 0.11552 0.12282 0.12794 0.13085 0.13438 0.13988 0.14359 0.15030 0.15555 0.16105 0.16840 0.17008 0.17641 0.18930 0.19403 0.19795 0.21529 0.22614 0.23267 0.23587 0.24757 0.25266 0.25935 0.26354 0.28020 0.28534 0.29435 0.29987 0.30502 0.30900 0.32236 0.33442 0.33893 0.34624 0.35632 0.36256 0.37158 0.37500 0.38042 0.38216 0.38866 0.39483 0.40178 0.40821 0.41771 0.42461 0.43632 0.44539 0.44752 0.45973 0.46841 0.48222 0.49232 0.50160 0.51966 0.53363 0.55068 0.56420 0.56761 0.59635 0.61468 0.61881 0.63253 0.64627 0.64852 0.66190 0.67096 0.68948 0.70502 0.70741 0.71432 0.72081 0.73029 0.75206 0.76717 0.77749 0.79930 0.82939 0.83091 0.85322 0.86938 0.87389 0.89831 0.91573 0.92470 0.93754 0.95501 0.97043 0.97741 0.99092 1.00002 1.01903 1.03780 1.06449 1.07826 1.08845 1.10131 1.12165 1.13077 1.14991 1.17025 1.17490 1.21247 1.24472 1.26263 1.28926 1.32828 1.35837 1.39723 1.43769 1.47653 1.56267 1.57717 1.69453 5.89701 5.89900 5.90310 5.90537 5.91759 5.92372 8.66387 8.68512 22.30314 22.39947 22.47823 22.48897 22.54928 22.56981 22.58933 22.60980 22.62144 22.66418 22.67954 22.69448 22.78044 31.55698 41.44213 41.52623 217.53809 217.56308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.056366 -0.052565 -0.413242 -0.241043 -0.222406 0.267160 0.415193 -0.417291 -0.365309 -0.595519 -0.348157 -0.423212 -0.499340 -0.590091 -0.596137 -0.261843 -0.255129 0.194811 0.255930 0.261490 0.241104 0.273781 0.248185 0.236542 0.228846 0.231972 0.268637 0.277243 0.274478 0.270159 0.266911 0.287125 0.229130 0.231681 0.377275 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 Cl Cl O O N C C C C C C C C C C C C C -0.056366 -0.052565 -0.035967 -0.241043 -0.222406 0.267160 0.415193 0.100128 0.149576 -0.110793 -0.119311 -0.191240 0.046540 -0.045454 -0.042101 -0.032714 -0.023448 0.194811 0.00000 -1.96495413e-01 9.58526809e-01 -2.92175639e-01 1.90944120e+02 5.82853430e+00 1.96900500e+02 -1.36773846e+01 1.26940757e+01 1.39190426e+02 -8.4175 -5.3370 -0.0024 -0.0022 -0.0014 5.9554 17.7105 23.5904 29.8381 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6338 23.5071 29.8004 37.4332 52.8295 58.3904 68.4755 95.0017 132.8201 141.7279 163.6500 187.1412 207.9609 217.0801 238.4049 274.8598 295.4507 373.1657 380.6807 392.6632 418.2218 471.4763 494.8030 527.2304 563.5684 566.7719 569.1803 615.5408 661.5016 673.2199 685.1031 713.9768 736.5009 760.4570 777.3553 784.0073 793.0287 816.8410 852.4845 891.9275 938.6950 950.5237 977.1127 998.2686 1002.4262 1021.0433 1023.9743 1032.0644 1042.1568 1064.2579 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