Gaussian 09 GINC-KIMIK2068 CBGUSER 000012869 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.56759999999986 0 1 AuxInfo=1/0/N:14,16,15,10,11,12,8,9,13,1,7,5,6,3,4,2/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.3,11.1,12.2,14.1,15.1/rA:24ClOO1O1N2NN1C3C3CC3C3C3CC2CHHHHHHHH/rB:;;;;s3s4;;;s6s8;s2s8;s5s9;s8;s1s5s12;s11;s7s12;s2;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23165.inp" -scrdir="/scratch/" chk=000012869.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 6 7 8 8 8 9 10 10 11 12 12 14 14 14 16 16 16 13 10 16 6 6 11 13 9 15 9 10 12 11 17 18 14 13 15 19 20 21 22 23 24 1.7238 1.4198 1.4218 1.2535 1.2535 1.352 1.3519 1.4227 1.1606 1.3905 1.4989 1.3905 1.3856 1.0986 1.0936 1.4948 1.3857 1.4324 1.0947 1.0984 1.0948 1.0942 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 3 3 4 9 9 10 6 6 8 2 2 2 8 8 17 5 5 9 8 8 13 1 1 5 11 11 11 19 19 20 2 2 2 22 22 23 2 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 13 4 9 9 10 12 12 8 11 11 8 17 18 17 18 18 9 14 14 13 15 15 5 12 12 19 20 21 20 21 21 22 23 24 23 24 24 111.5888 116.3696 122.2447 118.8773 118.878 119.9207 119.7378 120.3415 121.0778 121.0135 117.9087 109.108 106.1793 115.5122 108.3265 117.7575 98.5793 124.0399 115.2485 120.7116 117.9043 120.5719 121.5238 112.9217 123.0386 124.0397 112.3016 109.0378 112.302 104.9028 112.7812 104.8984 110.5603 108.3065 110.5099 108.6035 110.203 108.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 7 7 15 15 12 12 2 2 -1 -2 179.9815 estimate D2E/DX2|estimate D2E/DX2 180.0055 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 16 16 16 10 10 10 13 13 11 11 3 3 4 4 10 10 12 12 9 9 9 12 12 12 9 9 10 10 6 6 8 8 5 5 5 9 9 9 8 8 15 15 2 2 2 2 2 2 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 16 16 16 11 11 13 13 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 8 17 18 22 23 24 9 14 1 12 8 11 8 11 6 11 6 11 2 17 18 2 17 18 13 15 13 15 5 14 5 14 19 20 21 19 20 21 1 5 1 5 -179.9977 63.4509 -44.643 -60.9651 -179.8452 61.3189 -0.0012 179.9856 179.9914 0.0006 0.0111 179.9986 179.9791 -0.0334 0.0025 -179.9854 179.9984 0.0105 89.9869 -154.8373 -44.2332 -90.009 25.1669 135.7709 -0.0111 -179.9972 179.9847 -0.0014 -179.9922 0.0216 -0.0043 -179.9905 -115.8113 0.0116 115.8292 64.1761 179.9989 -64.1834 -179.9844 0.0056 0.0016 179.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6143 LenP2D= 20605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00526 0.00723 0.00903 0.01381 0.01766 0.01925 0.02175 0.02238 0.02259 0.02328 0.02362 0.03864 0.06368 0.06599 0.07225 0.07338 0.07455 0.07710 0.10175 0.10713 0.10828 0.11435 0.13789 0.15516 0.15778 0.15939 0.16055 0.16124 0.16175 0.20112 0.22965 0.23718 0.24863 0.24988 0.25120 0.25298 0.25454 0.26349 0.26504 0.29175 0.32592 0.32973 0.33402 0.33892 0.34072 0.34269 0.34291 0.34353 0.34436 0.34684 0.34916 0.40323 0.40886 0.41480 0.42344 0.44107 0.46009 0.47286 0.52855 0.53611 0.57801 0.73100 0.82020 0.91029 1.24580 RFO step: Lambda=-6.06755402D-07. 1 2 3 0.00257398 0.00000439 0.00000000 0.00000402 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42425 2.77072 2.77530 2.44226 2.42640 2.58848 2.51889 2.80538 2.25928 2.67479 2.86336 2.69071 2.68788 2.09141 2.09888 2.84661 2.69646 2.71218 2.08779 2.07748 2.08703 2.09486 2.07904 2.09582 1.96523 2.09339 2.17688 2.04622 2.05853 2.11088 2.04516 2.12679 2.08090 2.06874 2.13278 1.85952 1.93309 1.92670 1.93553 1.90433 1.90433 2.07553 2.04122 2.16638 2.04689 2.11443 2.12186 2.03846 2.07209 2.17260 1.95550 1.89946 1.92998 1.91035 1.86113 1.90678 1.94448 1.84406 1.92860 1.91228 1.91624 1.91696 3.13456 3.13496 -2.73607 1.44054 -0.67058 -1.05720 -3.13261 1.07800 0.00377 3.13495 3.12774 -0.00466 0.94537 -2.15509 -2.25305 0.92967 0.06435 -3.11994 -3.10520 -0.00631 0.88646 2.99147 -1.19366 -2.22585 -0.12084 1.97721 0.00540 -3.13078 3.11876 -0.01742 3.10094 -0.02944 0.00176 -3.12862 -2.27819 -0.16321 1.93135 0.85238 2.96737 -1.22126 -3.13235 -0.00012 0.00380 3.13603 -0.00014 -0.00010 -0.00006 0.00013 0.00017 0.00004 0.00000 -0.00005 0.00008 0.00004 0.00003 -0.00007 0.00012 0.00002 0.00003 0.00003 0.00008 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00010 0.00002 -0.00010 -0.00011 0.00021 0.00004 0.00005 -0.00008 -0.00014 0.00022 -0.00008 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00003 0.00003 -0.00014 0.00012 0.00004 -0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00054 0.00010 0.00006 0.00033 0.00036 0.00017 0.00026 -0.00042 0.00016 0.00016 0.00009 -0.00013 0.00010 0.00018 -0.00006 0.00019 0.00029 0.00013 -0.00003 0.00011 -0.00006 0.00007 0.00007 0.00006 0.00022 -0.00008 -0.00018 0.00003 0.00014 0.00003 -0.00009 0.00005 -0.00034 0.00034 0.00001 -0.00027 0.00016 -0.00018 -0.00007 0.00005 0.00030 0.00010 -0.00028 0.00018 0.00023 0.00017 -0.00040 -0.00008 0.00025 -0.00017 0.00004 -0.00034 -0.00014 0.00011 0.00021 0.00014 0.00001 -0.00012 -0.00006 0.00000 -0.00003 0.00020 0.00003 0.00110 0.00161 0.00177 0.00141 -0.00010 -0.00003 -0.00017 -0.00012 0.00036 0.00016 0.00019 -0.00092 -0.00101 -0.00102 -0.00111 0.00001 0.00012 -0.00003 0.00007 -0.00024 -0.00025 0.00010 -0.00019 -0.00020 0.00015 -0.00002 0.00003 -0.00007 -0.00002 0.00008 -0.00043 0.00000 -0.00052 -0.00211 -0.00218 -0.00231 -0.00160 -0.00167 -0.00180 -0.00008 -0.00011 -0.00013 -0.00016 -0.00042 -0.00011 -0.00005 0.00005 0.00007 0.00003 -0.00004 -0.00033 -0.00007 0.00007 0.00010 -0.00016 -0.00012 -0.00015 0.00002 0.00001 0.00002 -0.00003 -0.00008 -0.00006 0.00009 -0.00004 -0.00007 0.00005 -0.00018 -0.00001 -0.00014 -0.00030 0.00045 0.00018 0.00012 -0.00028 0.00002 0.00020 -0.00021 0.00021 -0.00023 0.00013 0.00002 -0.00018 0.00005 0.00016 -0.00023 0.00006 0.00006 -0.00004 -0.00002 0.00004 0.00009 -0.00012 0.00022 0.00010 -0.00022 0.00033 -0.00027 -0.00018 0.00006 -0.00004 -0.00006 0.00007 0.00004 -0.00008 0.00013 -0.00083 0.00152 0.00149 0.00149 -0.00081 -0.00090 -0.00075 0.00055 0.00003 0.00039 0.00008 0.00037 0.00022 0.00049 0.00034 0.00018 0.00035 0.00067 0.00083 -0.00085 -0.00099 -0.00102 -0.00137 -0.00151 -0.00154 -0.00020 -0.00045 0.00030 0.00005 -0.00087 -0.00031 -0.00102 -0.00047 -0.00244 -0.00181 -0.00210 -0.00298 -0.00235 -0.00264 -0.00057 -0.00025 -0.00032 0.00000 -0.00096 -0.00001 0.00001 0.00038 0.00043 0.00020 0.00023 -0.00075 0.00009 0.00023 0.00019 -0.00030 -0.00002 0.00004 -0.00004 0.00020 0.00032 0.00010 -0.00010 0.00004 0.00003 0.00003 0.00000 0.00011 0.00004 -0.00008 -0.00031 -0.00027 0.00059 0.00022 0.00003 -0.00023 -0.00032 0.00054 -0.00020 -0.00006 -0.00007 -0.00006 -0.00005 -0.00013 0.00035 0.00026 -0.00051 0.00024 0.00029 0.00012 -0.00042 -0.00004 0.00034 -0.00029 0.00027 -0.00024 -0.00036 0.00044 -0.00006 -0.00004 0.00007 -0.00016 -0.00012 0.00007 0.00001 0.00012 0.00016 0.00028 0.00312 0.00326 0.00290 -0.00090 -0.00093 -0.00092 0.00042 0.00039 0.00055 0.00026 -0.00055 -0.00079 -0.00053 -0.00077 0.00020 0.00047 0.00064 0.00091 -0.00109 -0.00124 -0.00092 -0.00156 -0.00171 -0.00139 -0.00022 -0.00042 0.00023 0.00003 -0.00078 -0.00075 -0.00103 -0.00099 -0.00455 -0.00399 -0.00441 -0.00458 -0.00402 -0.00444 -0.00065 -0.00036 -0.00045 -0.00016 3.42329 2.77071 2.77531 2.44265 2.42683 2.58868 2.51911 2.80462 2.25938 2.67502 2.86355 2.69041 2.68786 2.09145 2.09885 2.84681 2.69678 2.71227 2.08768 2.07752 2.08706 2.09490 2.07904 2.09593 1.96528 2.09330 2.17657 2.04595 2.05912 2.11110 2.04518 2.12656 2.08057 2.06927 2.13258 1.85946 1.93302 1.92664 1.93548 1.90420 1.90468 2.07579 2.04072 2.16662 2.04718 2.11455 2.12144 2.03841 2.07243 2.17231 1.95577 1.89922 1.92962 1.91079 1.86107 1.90674 1.94455 1.84390 1.92848 1.91235 1.91625 1.91708 3.13473 3.13524 -2.73295 1.44380 -0.66768 -1.05811 -3.13354 1.07708 0.00419 3.13534 3.12829 -0.00440 0.94482 -2.15588 -2.25359 0.92890 0.06455 -3.11948 -3.10456 -0.00541 0.88537 2.99023 -1.19458 -2.22740 -0.12254 1.97583 0.00517 -3.13120 3.11898 -0.01739 3.10015 -0.03019 0.00073 -3.12961 -2.28275 -0.16720 1.92694 0.84780 2.96335 -1.22570 -3.13300 -0.00048 0.00335 3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000058 0.008340 0.002574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.148429e-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 1 2 2 3 4 5 5 6 7 8 8 8 9 10 10 11 12 12 14 14 14 16 16 16 13 10 16 6 6 11 13 9 15 9 10 12 11 17 18 14 13 15 19 20 21 22 23 24 1.812 1.4662 1.4686 1.2924 1.284 1.3698 1.3329 1.4845 1.1956 1.4154 1.5152 1.4239 1.4224 1.1067 1.1107 1.5064 1.4269 1.4352 1.1048 1.0994 1.1044 1.1086 1.1002 1.1091 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 11 3 3 4 9 9 10 6 6 8 2 2 2 8 8 17 5 5 9 8 8 13 1 1 5 11 11 11 19 19 20 2 2 2 22 22 23 2 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 13 4 9 9 10 12 12 8 11 11 8 17 18 17 18 18 9 14 14 13 15 15 5 12 12 19 20 21 20 21 21 22 23 24 23 24 24 112.5996 119.9423 124.7263 117.24 117.9453 120.9446 117.179 121.8564 119.2267 118.5299 122.1995 106.5428 110.7578 110.3915 110.8974 109.1102 109.11 118.9191 116.9535 124.1245 117.278 121.1479 121.5734 116.795 118.7221 124.4809 112.0419 108.831 110.5798 109.455 106.6349 109.2506 111.4105 105.6568 110.5007 109.5655 109.7922 109.8339 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 7 15 12 2 -1 179.5973 -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 16 16 16 10 10 10 13 13 11 11 3 3 4 4 10 10 12 12 9 9 9 12 12 12 9 9 10 10 6 6 8 8 5 5 5 9 9 9 8 8 15 2 2 2 2 2 2 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 10 10 10 16 16 16 11 11 13 13 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 8 17 18 22 23 24 9 14 1 12 8 11 8 11 6 11 6 11 2 17 18 2 17 18 13 15 13 15 5 14 5 14 19 20 21 19 20 21 1 5 1 -156.7655 82.5367 -38.4212 -60.5732 -179.4854 61.7646 0.2161 179.6193 179.2062 -0.2671 54.1657 -123.4777 -129.0904 53.2662 3.6872 -178.7595 -177.9149 -0.3616 50.7905 171.3986 -68.3919 -127.5316 -6.9235 113.286 0.3093 -179.3803 178.6915 -0.9981 177.6705 -1.6869 0.1009 -179.2565 -130.5309 -9.351 110.6582 48.838 170.0179 -69.9729 -179.4706 -0.0067 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22398 0.97516 1.00861 1.10364 0.89925 1.78875 1.79822 1.80102 0.22765 0.22683 0.22719 0.75366 0.87555 0.90381 0.60507 0.80538 0.91305 1.13230 0.85945 0.94238 0.89107 1.36490 0.99552 1.08524 0.46195 0.18672 0.31203 1.13266 0.85885 0.98507 0.92801 1.38404 0.90684 1.03669 0.43009 0.15451 0.35908 1.13267 0.85885 0.98619 0.92882 1.07037 1.21333 1.03995 0.26936 0.30417 0.36310 1.15981 0.83016 0.89588 0.75232 0.92081 1.14479 0.85934 -0.16650 0.24483 0.26618 1.15950 0.83051 0.89409 0.59397 1.01033 0.97374 0.99329 0.15738 0.04826 0.29581 1.16040 0.82959 0.95129 0.76365 1.00570 0.89890 0.81960 0.15808 0.17712 0.20309 1.17435 0.81368 0.76635 0.37788 0.92566 0.94383 0.73235 -0.10135 -0.13236 0.15987 1.17415 0.81376 0.75711 0.34648 0.84153 0.94448 0.87725 -0.02064 -0.05109 0.20353 1.17423 0.81404 0.73254 0.70667 1.00435 0.83992 0.81042 0.23152 0.06229 0.10099 1.17441 0.81381 0.77795 0.32358 0.91401 0.92870 0.72609 0.00164 0.11154 0.18303 1.17418 0.81386 0.75284 0.36732 0.91149 0.91062 0.85940 -0.12178 -0.25293 0.18792 1.17434 0.81380 0.75485 0.70710 0.85545 0.92055 0.80573 0.06580 0.21942 0.23284 1.17414 0.81423 0.72713 0.70836 0.90778 0.91113 0.93723 0.14016 0.21679 0.22389 1.17448 0.81351 0.77734 0.31136 0.91097 0.85422 0.81209 0.17772 0.21499 0.20200 1.17429 0.81432 0.75141 0.65258 0.97170 0.71708 0.97952 0.17848 0.05437 0.21831 0.52298 0.25386 0.51226 0.21467 0.50658 0.23890 0.51128 0.23452 0.50626 0.23557 0.51897 0.27041 0.51658 0.24045 0.51780 0.25915 -0.9870 0.0131 -1.0327 1.4286 -120.5475 -92.7455 -96.3284 -0.0350 0.0409 -0.4950 -17.3404 10.4617 6.8787 -0.0350 0.0409 -0.4950 -56.4344 95.4324 -6.4514 -34.0297 -26.3728 8.5103 -21.7393 11.9922 -0.3978 1.3125 -2865.5283 -2237.3872 -179.5997 20.1813 4.8270 132.4977 52.2709 -9.5432 17.6848 -828.9927 -432.4164 -421.2364 13.1903 -6.4154 41.3329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.56759999999986 AuxInfo=1/0/N:14,16,15,10,11,12,8,9,13,1,7,5,6,3,4,2/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.3,11.1,12.2,14.1,15.1/rA:24ClOO1O1N2NN1C3C3CC3C3C3CC2CHHHHHHHH/rB:;;;;s3s4;;;s6s8;s2s8;s5s9;s8;s1s5s12;s11;s7s12;s2;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259394 0.000000 6.711197 2.991977 0.000000 6.711924 3.356308 2.282437 0.000000 2.690329 4.951078 4.628374 4.283541 0.000000 6.018838 2.770587 1.292389 1.283996 3.750847 0.000000 3.740184 4.789324 6.309149 7.029569 4.883483 6.066769 0.000000 4.105202 2.389725 2.973493 3.506155 2.838993 2.501859 3.577503 0.000000 4.536095 2.893159 2.372867 2.374671 2.404928 1.484542 4.906559 1.415439 0.000000 5.361854 1.466201 2.934700 3.923129 4.353809 2.920628 3.704945 1.515225 2.550496 0.000000 3.986605 4.233499 3.472542 2.966688 1.369764 2.498807 5.453941 2.484395 1.422367 3.870714 0.000000 2.793678 3.565678 4.312486 4.701578 2.442607 3.788207 2.630756 1.423861 2.423219 2.569178 2.824467 0.000000 1.812037 4.674399 4.930932 4.942675 1.332939 4.207614 3.593412 2.434286 2.724379 3.848190 2.340001 1.426907 0.000000 5.123171 5.272910 3.953060 2.950805 2.452730 2.977255 6.956812 3.886768 2.587704 5.137663 1.506360 4.329260 3.691270 0.000000 3.071101 4.075273 5.337714 5.942433 3.740574 4.991149 1.195562 2.490240 3.754852 2.966612 4.258619 1.435221 2.498094 5.762098 0.000000 7.648962 1.468624 3.373500 4.071534 6.330690 3.588601 5.782131 3.691737 4.119322 2.441634 5.509158 4.895838 6.070178 6.410619 5.240735 0.000000 5.320011 2.127160 4.014789 4.974415 4.870924 4.010346 2.918487 2.171882 3.461636 1.106728 4.651752 2.670686 4.085274 6.024001 2.489739 2.900840 0.000000 5.970016 2.125604 2.492608 4.100631 4.838725 2.960452 4.312238 2.152083 2.903714 1.110682 4.239055 3.238248 4.437320 5.382413 3.637649 2.560284 1.806464 0.000000 5.906756 5.458404 3.530419 2.853925 3.259687 2.829613 7.475991 4.226600 2.870600 5.306983 2.176891 4.871054 4.406758 1.104809 6.290079 6.415187 6.282243 5.330506 0.000000 4.937675 6.232745 4.960329 4.041698 2.495404 4.040503 7.325735 4.611409 3.457365 5.979558 2.132312 4.763361 3.825700 1.099353 6.152979 7.431142 6.781859 6.244997 1.799513 0.000000 5.730680 5.262057 4.238458 2.628656 3.126975 3.106594 7.440842 4.294658 2.978457 5.423565 2.158338 4.845469 4.299608 1.104410 6.257437 6.363343 6.327441 5.776007 1.771700 1.796914 0.000000 7.925639 2.138779 4.256446 5.135032 6.944569 4.550294 5.546634 4.172242 4.880254 2.731739 6.276110 5.187862 6.489856 7.308968 5.229871 1.108553 2.769995 2.837201 7.351762 8.288199 7.323061 0.000000 8.291203 2.058968 3.929216 4.106083 6.848979 3.965463 6.598687 4.417247 4.647142 3.353574 5.954315 5.623520 6.698717 6.703747 6.038261 1.100178 3.817420 3.593664 6.736288 7.751567 6.475353 1.804476 0.000000 7.990485 2.127848 2.779614 3.941246 6.481645 3.362408 6.280945 3.905999 4.146116 2.727574 5.542832 5.216242 6.335265 6.323029 5.676967 1.109061 3.374191 2.391695 6.139219 7.365116 6.362259 1.814253 1.807871 0.000000 0.6700157 0.3719418 0.2523214 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6122 LenP2D= 20461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1196.19129359192 -1195.80481568222 0.386477909699 -1196.27454945565 -0.469733773430 -1196.42110456745 -0.146555111801 -1196.30755998707 0.113544580377 -1196.50415744902 -0.196597461944 -1196.55752043378 -0.053362984760 -1196.55951396891 -0.001993535138 -1196.56183688865 -0.002322919737 -1196.56199193923 -0.000155050575 -1196.56201712564 -0.000025186414 -1196.56201937957 -0.000002253935 -1196.56206144282 -0.000042063241 -1196.56206128028 0.000000162540 -1196.56206152245 -0.000000242178 -1196.56206126356 0.000000258894 -1196.56206187711 -0.000000613553 -1196.56206188873 -0.000000011615 -1196.56206188900 -0.000000000269 -1196.56206188901 -0.000000000015 -1196.56206188906 -0.000000000051 -1196.56206189 21 1.193430401346e+03 -5.220837812885e+03 1.627318640648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88321766e-01 5.17355708e-03 -4.06311377e-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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.035881602 -0.011164164 0.002104874 -0.010459107 -0.015474707 0.027133956 -0.015390556 0.045039132 -0.003824651 -0.042204965 -0.023323713 0.002800536 0.006376375 0.010017752 -0.001557005 0.000037137 0.002170115 0.000627579 0.062500766 0.040934466 -0.006476680 -0.021157742 0.031333163 -0.009211346 0.026778836 -0.000115838 0.001771762 0.042605491 0.014888810 -0.028780737 -0.027577258 -0.038479404 0.006269422 0.018907404 0.017937089 -0.002880941 -0.021998024 -0.027479503 0.004776201 0.009985854 -0.031543585 0.005376702 -0.056644121 -0.038769280 0.006272906 -0.003197847 0.014599249 0.003520078 0.018540537 -0.001996947 -0.003192232 -0.014176403 -0.006561693 0.003940075 -0.008679971 0.005448996 0.000845571 0.008190902 -0.003107882 0.000558781 -0.008539317 0.004911925 -0.002701632 0.007597758 0.006040471 -0.006900608 0.000146304 -0.000013641 0.005523250 -0.007523656 0.004709188 -0.005995861 0.062500766 0.020248092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.60859336543 -1196.60862717517 -0.000033809742 -1196.60862180484 0.000005370333 -1196.60862758672 -0.000005781882 -1196.60862773867 -0.000000151946 -1196.60862784262 -0.000000103953 -1196.60862785027 -0.000000007655 -1196.60862785092 -0.000000000650 -1196.60862785100 -0.000000000080 -1196.60862785103 -0.000000000023 -1196.60862785 10 1.192019132577e+03 -5.176967587967e+03 1.606335455900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22397 0.97531 1.00917 1.10169 0.90765 1.78853 1.79665 1.80164 0.22815 0.22741 0.22748 0.74473 0.84998 0.90781 0.65889 0.80976 0.94260 1.13241 0.85937 0.94633 0.91852 1.23432 1.05267 1.11504 0.38232 0.27981 0.35502 1.13277 0.85880 0.99194 0.93826 1.29261 1.01209 0.97669 0.42962 0.30490 0.25722 1.13278 0.85877 0.99475 0.93716 1.12992 1.15512 0.99408 0.32444 0.38080 0.25626 1.15970 0.83033 0.88602 0.73685 0.92217 1.16309 0.86105 -0.18221 0.26809 0.27394 1.15966 0.83051 0.89040 0.67388 0.99194 0.96993 0.94406 0.18847 0.22521 0.09626 1.16049 0.82955 0.95735 0.78234 1.01018 0.85847 0.81923 0.15948 0.19635 0.21649 1.17443 0.81374 0.76551 0.39165 0.90508 0.92742 0.73633 -0.11137 -0.12613 0.18640 1.17430 0.81372 0.75544 0.44947 0.82214 0.90036 0.87073 -0.05159 -0.07132 0.19318 1.17434 0.81408 0.73682 0.69684 0.93183 0.84721 0.83452 0.18713 0.07717 0.10262 1.17448 0.81389 0.77541 0.35826 0.89903 0.89767 0.73742 -0.03034 0.09196 0.19564 1.17425 0.81393 0.74788 0.43364 0.89113 0.90291 0.84978 -0.07271 -0.27474 0.21364 1.17442 0.81391 0.74711 0.72697 0.84426 0.88081 0.80476 0.08071 0.18882 0.22599 1.17415 0.81431 0.72468 0.72482 0.88385 0.92552 0.93982 0.14448 0.21188 0.21041 1.17454 0.81357 0.78044 0.33604 0.91645 0.82400 0.80121 0.15282 0.23958 0.20501 1.17437 0.81433 0.75032 0.67176 0.92341 0.73404 0.97211 0.17061 0.07034 0.21772 0.51199 0.23872 0.50470 0.25328 0.50406 0.25432 0.50570 0.23254 0.50067 0.22515 0.51262 0.27165 0.51265 0.24244 0.50972 0.26099 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 Cl O O O N N N C C C C C C C C C H H H H H H H H 0.054734 -0.275822 -0.194904 -0.164071 0.080973 0.029690 0.010074 0.336947 0.143572 -0.402574 0.086587 0.320286 -0.487741 -0.753921 -0.243660 -0.498995 0.249292 0.242023 0.241620 0.261760 0.274188 0.215736 0.244915 0.229288 0.00000 -8.34998633e-01 3.43019596e-01 -2.82873915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1224 0.8719 -0.7190 2.4045 -119.2176 -89.9468 -101.3402 3.5553 1.7829 -0.5146 -15.7161 13.5547 2.1614 3.5553 1.7829 -0.5146 -128.7121 115.4292 11.1801 -51.2898 -18.7590 14.3872 -23.3041 13.5344 6.6797 -1.3261 -3032.0951 -2253.6473 -247.3686 254.4614 193.7519 297.4957 -0.7833 121.2165 -22.6378 -815.0535 -497.3831 -443.1617 14.8227 21.9503 101.6501 0 -1196.6086279 8.926E-9 7.523E-5 -11.6845346,10.0776154,1.6069192,2.6432666,1.3255464,-0.3825933 C01 [X(C9H8Cl1N3O3)] -0.8349986 0.3430196 -0.2828739 @ -0.000124290 0.000068434 -0.000001952 0.000019781 -0.000016401 -0.000035714 -0.000011741 0.000098391 -0.000094231 -0.000175392 0.000081070 0.000091404 -0.000010149 -0.000048098 0.000004981 0.000253086 -0.000157355 0.000068694 0.000069155 0.000037790 -0.000008670 -0.000009880 -0.000035010 0.000093725 -0.000168386 0.000055917 -0.000121184 0.000057786 0.000115640 0.000028233 0.000054792 0.000039110 0.000049298 -0.000091042 0.000129852 -0.000028905 0.000180974 -0.000175033 -0.000006113 0.000003387 -0.000123534 -0.000082383 -0.000067537 -0.000029983 0.000002766 0.000058543 -0.000039320 0.000038388 0.000019527 0.000004805 0.000026784 -0.000041418 -0.000025377 -0.000025085 -0.000016481 0.000038460 0.000051257 0.000028391 -0.000002838 0.000002251 0.000005710 0.000001541 0.000014495 0.000010011 0.000007415 -0.000011088 -0.000010029 -0.000019004 -0.000001521 -0.000034799 -0.000006470 -0.000055428 233.56759999999986 AuxInfo=1/0/N:14,16,15,10,11,12,8,9,13,1,7,5,6,3,4,2/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.3,11.1,12.2,14.1,15.1/rA:24ClOO1O1N2NN1C3C3CC3C3C3CC2CHHHHHHHH/rB:;;;;s3s4;;;s6s8;s2s8;s5s9;s8;s1s5s12;s11;s7s12;s2;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000012869 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.56759999999986 0 1 AuxInfo=1/0/N:14,16,15,10,11,12,8,9,13,1,7,5,6,3,4,2/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.3,11.1,12.2,14.1,15.1/rA:24ClOO1O1N2NN1C3C3CC3C3C3CC2CHHHHHHHH/rB:;;;;s3s4;;;s6s8;s2s8;s5s9;s8;s1s5s12;s11;s7s12;s2;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24087.inp" -scrdir="/scratch/" chk=000012869-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 000012869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000309 0.000086 0.043796 0.012471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.213099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.0044038019 184 428 184 62 62 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 24 24 24 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 0 233.56759999999986 AuxInfo=1/0/N:14,16,15,10,11,12,8,9,13,1,7,5,6,3,4,2/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.3,11.1,12.2,14.1,15.1/rA:24ClOO1O1N2NN1C3C3CC3C3C3CC2CHHHHHHHH/rB:;;;;s3s4;;;s6s8;s2s8;s5s9;s8;s1s5s12;s11;s7s12;s2;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259395 0.000000 6.711197 2.991978 0.000000 6.711924 3.356308 2.282437 0.000000 2.690329 4.951078 4.628373 4.283541 0.000000 6.018838 2.770588 1.292389 1.283996 3.750847 0.000000 3.740184 4.789324 6.309150 7.029569 4.883483 6.066770 0.000000 4.105203 2.389725 2.973492 3.506155 2.838993 2.501859 3.577503 0.000000 4.536095 2.893159 2.372867 2.374671 2.404928 1.484543 4.906559 1.415438 0.000000 5.361854 1.466200 2.934700 3.923128 4.353808 2.920628 3.704946 1.515225 2.550495 0.000000 3.986605 4.233499 3.472541 2.966688 1.369763 2.498807 5.453940 2.484394 1.422367 3.870713 0.000000 2.793678 3.565679 4.312486 4.701578 2.442606 3.788207 2.630757 1.423861 2.423218 2.569178 2.824466 0.000000 1.812038 4.674398 4.930931 4.942674 1.332939 4.207614 3.593412 2.434286 2.724379 3.848190 2.340000 1.426907 0.000000 5.123171 5.272911 3.953060 2.950805 2.452729 2.977255 6.956813 3.886768 2.587705 5.137663 1.506361 4.329259 3.691270 0.000000 3.071101 4.075273 5.337714 5.942433 3.740574 4.991149 1.195562 2.490240 3.754851 2.966612 4.258618 1.435222 2.498093 5.762097 0.000000 7.648963 1.468624 3.373500 4.071533 6.330690 3.588602 5.782131 3.691738 4.119322 2.441634 5.509158 4.895839 6.070178 6.410619 5.240736 0.000000 5.320011 2.127160 4.014790 4.974415 4.870924 4.010347 2.918487 2.171882 3.461636 1.106728 4.651751 2.670686 4.085273 6.024001 2.489739 2.900841 0.000000 5.970016 2.125605 2.492608 4.100631 4.838725 2.960452 4.312238 2.152082 2.903713 1.110682 4.239055 3.238248 4.437319 5.382413 3.637648 2.560285 1.806464 0.000000 5.906756 5.458404 3.530418 2.853925 3.259686 2.829612 7.475991 4.226600 2.870600 5.306982 2.176891 4.871053 4.406758 1.104809 6.290078 6.415187 6.282243 5.330505 0.000000 4.937675 6.232745 4.960328 4.041698 2.495404 4.040503 7.325735 4.611409 3.457365 5.979558 2.132312 4.763361 3.825700 1.099353 6.152978 7.431142 6.781859 6.244996 1.799513 0.000000 5.730680 5.262057 4.238457 2.628656 3.126975 3.106594 7.440842 4.294658 2.978458 5.423564 2.158338 4.845468 4.299607 1.104410 6.257436 6.363343 6.327441 5.776007 1.771701 1.796915 0.000000 7.925639 2.138779 4.256446 5.135032 6.944569 4.550295 5.546634 4.172242 4.880254 2.731739 6.276110 5.187863 6.489856 7.308968 5.229871 1.108553 2.769996 2.837202 7.351762 8.288199 7.323062 0.000000 8.291203 2.058968 3.929216 4.106082 6.848979 3.965463 6.598687 4.417247 4.647142 3.353574 5.954314 5.623520 6.698716 6.703747 6.038261 1.100178 3.817420 3.593665 6.736288 7.751566 6.475353 1.804477 0.000000 7.990486 2.127849 2.779614 3.941246 6.481645 3.362409 6.280946 3.905999 4.146116 2.727574 5.542832 5.216243 6.335265 6.323029 5.676968 1.109061 3.374192 2.391696 6.139219 7.365116 6.362259 1.814253 1.807871 0.000000 C9H8ClN3O3 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 0 233.56759999999986 AuxInfo=1/0/N:14,16,15,10,11,12,8,9,13,1,7,5,6,3,4,2/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.3,11.1,12.2,14.1,15.1/rA:24ClOO1O1N2NN1C3C3CC3C3C3CC2CHHHHHHHH/rB:;;;;s3s4;;;s6s8;s2s8;s5s9;s8;s1s5s12;s11;s7s12;s2;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6700158 0.3719418 0.2523214 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= 6786 NPrTT= 34812 LenC2= 6122 LenP2D= 20461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1196.24976260660 -1195.87081488514 0.378947721462 -1196.35839888374 -0.487583998606 -1196.56776037022 -0.209361486480 -1196.48062810946 0.087132260759 -1196.55003859774 -0.069410488276 -1196.59968321131 -0.049644613570 -1196.60577235024 -0.006089138933 -1196.60845851354 -0.002686163294 -1196.60853841422 -0.000079900688 -1196.60854257807 -0.000004163842 -1196.60862818604 -0.000085607971 -1196.60862799130 0.000000194737 -1196.60862808905 -0.000000097756 -1196.60862780695 0.000000282107 -1196.60862856975 -0.000000762806 -1196.60862858876 -0.000000019008 -1196.60862859008 -0.000000001321 -1196.60862859014 -0.000000000055 -1196.60862859017 -0.000000000028 -1196.60862859 20 1.192019337023e+03 -5.176968267831e+03 1.606335898416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021784. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.01D-14 1.33D-09 XBig12= 4.56D+02 8.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.01D-14 1.33D-09 XBig12= 3.35D+02 4.89D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 1.88D+00 1.42D-01. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 2.25D-03 5.64D-03. 61 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 3.84D-07 5.89D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 7.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 1.98D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.897 -15.199 171.466 -2.309 -8.652 78.177 366.918 -53.590 366.280 -11.652 -53.829 180.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206S 2017-04-21T07:32:26.000+02:00 -100.73663 -18.83090 -18.82911 -18.79514 -14.24041 -14.05716 -14.04945 -10.04528 -10.01546 -10.01013 -10.00513 -9.99958 -9.98705 -9.98253 -9.95428 -9.92329 -9.21545 -7.04148 -7.02788 -7.02649 -1.13929 -0.98418 -0.96352 -0.94371 -0.86998 -0.82910 -0.81861 -0.77262 -0.71460 -0.70576 -0.65838 -0.62257 -0.61598 -0.57805 -0.54068 -0.53627 -0.49661 -0.48173 -0.46970 -0.46266 -0.46111 -0.44092 -0.43397 -0.43041 -0.40004 -0.39682 -0.38539 -0.37505 -0.36708 -0.35335 -0.33475 -0.33294 -0.33090 -0.30089 -0.29835 -0.29588 -0.29423 -0.28536 -0.27741 -0.26270 -0.25765 -0.23517 -0.16063 -0.12845 -0.10550 -0.05459 -0.04021 -0.01974 0.02298 0.03099 0.06798 0.07241 0.07702 0.08177 0.09611 0.11412 0.12206 0.13184 0.13959 0.15278 0.15563 0.15897 0.16353 0.17987 0.19661 0.19726 0.21119 0.21769 0.22437 0.23294 0.23839 0.24693 0.24985 0.25473 0.26288 0.27319 0.29595 0.30307 0.30621 0.32025 0.32669 0.32734 0.33938 0.35028 0.35770 0.36797 0.38313 0.39068 0.40160 0.41070 0.43148 0.45009 0.46631 0.47997 0.48524 0.50854 0.51848 0.53312 0.53586 0.57655 0.58400 0.59231 0.60730 0.62823 0.64334 0.64615 0.66735 0.68801 0.69510 0.70611 0.72955 0.73950 0.75660 0.77700 0.80778 0.81664 0.83056 0.84065 0.86644 0.87924 0.91344 0.92127 0.95956 0.98252 1.00590 1.01985 1.04278 1.05860 1.06693 1.08081 1.09829 1.10389 1.12755 1.14544 1.16226 1.19425 1.24654 1.29381 1.31564 1.37958 1.39788 1.58725 1.66925 1.73139 5.85158 5.87897 5.89780 8.82489 22.26271 22.48179 22.51266 22.54501 22.56972 22.58066 22.61380 22.63809 22.71752 31.30123 31.46331 31.48433 41.44111 41.49014 41.51782 217.73233 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 Cl O O O N N N C C C C C C C C C H H H H H H H H 0.054790 -0.275797 -0.194924 -0.164115 0.080960 0.029698 0.010077 0.337025 0.143621 -0.402500 0.086637 0.320251 -0.487845 -0.753905 -0.243666 -0.499292 0.249293 0.241984 0.241628 0.261746 0.274188 0.215799 0.244997 0.229352 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 Cl O O O N N N C C C C C C C C C 0.054790 -0.275797 -0.194924 -0.164115 0.080960 0.029698 0.010077 0.337025 0.143621 0.088777 0.086637 0.320251 -0.487845 0.023657 -0.243666 0.190856 0.00000 -8.33023413e-01 2.60066334e-01 3.64759701e-01 1.90896851e+02 -1.51990158e+01 1.71465734e+02 -2.30858267e+00 -8.65159902e+00 7.81766857e+01 -8.8733 -5.7698 -0.0026 -0.0021 -0.0014 0.8396 45.5798 56.2687 62.4677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5687 56.2659 62.4651 89.8989 92.8573 127.2764 132.6897 142.6803 184.1508 193.4803 217.4013 238.9242 244.0597 265.1966 284.8792 305.5373 329.9317 400.9837 428.4640 454.6522 476.1898 496.1082 570.2214 599.4074 624.7483 655.3153 693.4337 716.3116 767.4562 779.0723 885.6706 919.3947 956.1679 1002.4203 1044.4365 1049.9651 1058.7534 1113.5054 1143.1013 1153.5707 1213.1097 1229.7601 1255.6369 1319.7030 1358.2486 1369.2949 1374.9629 1400.8526 1402.8982 1435.3383 1455.1542 1459.7208 1461.6111 1463.6717 1474.3671 1513.2724 1567.3155 2184.8456 2947.8939 2960.8814 3001.0793 3024.8778 3034.4873 3080.4686 3121.9316 3135.2190 4.6899 5.0953 6.1300 7.5960 3.4214 1.8025 2.9303 2.2607 8.8281 4.5570 1.7300 4.0335 5.6417 4.6595 9.7364 9.0865 2.6570 5.6636 6.4853 8.3432 7.0149 6.3482 6.5812 9.9690 6.3966 6.3010 9.2230 10.9341 6.1209 8.2753 6.3198 5.6385 3.4796 2.0644 1.5913 2.3044 5.4500 1.2828 4.4936 1.5599 1.1654 10.8387 7.5881 5.1578 7.0983 5.1503 1.5491 1.9983 2.3831 1.1492 1.1756 1.0654 1.0840 1.0634 1.0765 5.7018 9.9261 12.6302 1.0336 1.0579 1.0383 1.1017 1.1044 1.0965 1.0990 1.0997 0.0057 0.0095 0.0141 0.0362 0.0174 0.0172 0.0304 0.0271 0.1764 0.1005 0.0482 0.1357 0.1980 0.1931 0.4656 0.4998 0.1704 0.5365 0.7015 1.0161 0.9372 0.9206 1.2608 2.1103 1.4710 1.5943 2.6130 3.3055 2.1241 2.9593 2.9208 2.8082 1.8743 1.2222 1.0227 1.4968 3.5994 0.9372 3.4595 1.2230 1.0105 9.6576 7.0487 5.2926 7.7155 5.6895 1.7255 2.3104 2.7634 1.3950 1.4666 1.3375 1.3644 1.3422 1.3787 7.6930 14.3662 35.5224 5.2920 5.4643 5.5097 5.9395 5.9917 6.1303 6.3111 6.3691 0.6585 1.5509 3.9097 1.4219 4.0480 3.9553 2.9908 1.4318 2.2548 1.2702 1.1257 3.5133 4.3234 5.6714 2.2823 3.3208 6.6220 2.0413 2.6631 6.4589 3.0712 5.7779 1.9068 12.8451 2.1890 0.7164 5.2842 23.8638 0.0550 4.5767 33.6861 38.5452 31.4218 6.9897 4.2427 11.9767 65.4820 2.1508 55.8081 2.2887 1.9996 190.5265 18.8701 21.5174 47.8712 58.4311 49.9651 29.7450 116.8788 4.4063 36.1725 13.1348 14.0838 9.5577 10.3266 64.1112 129.5380 7.6579 58.3487 20.2744 0.9955 23.1296 40.3693 5.4570 16.5641 6.3120 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.03 0.04 0.15 -0.08 0.01 0.04 0.04 -0.01 -0.01 -0.03 -0.10 -0.06 0.00 0.00 0.02 0.01 -0.06 -0.05 0.06 0.00 -0.17 0.02 -0.03 -0.08 0.01 -0.04 -0.06 0.03 -0.04 -0.07 -0.01 -0.02 -0.03 0.03 -0.01 -0.06 0.02 0.01 0.02 -0.04 -0.03 -0.06 0.04 -0.01 -0.11 -0.15 0.23 0.24 0.02 -0.03 -0.17 0.13 -0.10 -0.02 -0.03 -0.03 -0.05 -0.05 -0.01 -0.08 -0.06 -0.06 -0.05 -0.30 0.21 0.34 -0.21 0.24 0.30 0.02 0.39 0.25 0.01 -0.01 0.17 -0.04 0.02 0.04 0.07 0.04 0.10 -0.04 0.08 0.12 0.01 0.00 -0.06 0.01 0.05 0.07 -0.06 -0.01 -0.19 -0.02 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.02 0.01 0.02 -0.10 -0.02 0.01 -0.04 0.00 0.00 0.00 0.03 0.02 -0.24 -0.04 0.00 -0.11 0.08 -0.25 -0.04 -0.01 0.03 0.02 0.01 0.04 0.03 0.05 0.11 -0.24 0.04 0.01 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