Gaussian 09 GINC-KIMIK2079 CBGUSER 000292816 EM64L-G09RevD.01 24-Apr-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 254.18269999999984 0 1 AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17616.inp" -scrdir="/scratch/" chk=000292816.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292816 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 7 7 7 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 15 8 15 22 12 15 25 6 8 6 9 8 9 10 11 13 21 14 23 16 17 14 24 26 18 27 19 28 20 29 20 30 31 1.2019 1.402 1.4518 1.0235 1.4371 1.4177 1.0196 1.3292 1.3641 1.2732 1.4116 1.4575 1.4228 1.4227 1.4252 1.376 1.0893 1.3746 1.0932 1.4109 1.4036 1.4242 1.0906 1.0917 1.3954 1.086 1.3963 1.0956 1.3987 1.09 1.3983 1.091 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 12 12 15 6 6 4 8 8 9 2 2 4 5 5 7 7 7 13 9 9 14 3 3 16 10 10 14 11 11 13 1 1 2 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 22 22 15 25 25 8 9 5 9 10 10 4 7 7 7 11 11 13 21 21 14 23 23 16 17 17 14 24 24 13 26 26 2 3 3 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 124.8771 115.6789 119.4441 124.2281 115.3531 120.4189 120.0698 120.0512 125.0467 115.3565 125.9749 118.6687 120.8096 119.3911 119.7993 119.6765 119.8252 120.4983 120.1561 119.5351 120.3088 119.2655 118.4404 122.2941 116.5537 122.7861 120.6601 120.7713 120.6216 118.6072 120.6402 120.6149 118.7449 123.9721 125.1936 110.8343 119.1443 121.1623 119.6934 119.0968 121.0435 119.8597 120.6025 119.5106 119.8869 120.786 119.2612 119.9528 119.7103 120.139 120.1507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 22 8 8 22 22 15 15 25 25 12 12 25 25 8 6 6 9 6 6 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 21 21 9 9 23 23 3 3 17 17 3 3 16 16 10 10 24 24 12 12 27 27 12 12 28 28 16 16 29 29 17 17 30 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 15 15 15 15 12 12 12 12 15 15 15 15 6 8 8 6 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 4 7 1 3 1 3 16 17 16 17 1 2 1 2 5 2 7 4 7 11 2 4 2 4 5 11 5 11 13 21 13 21 14 23 14 23 14 24 14 24 13 26 13 26 18 27 18 27 19 28 19 28 11 26 11 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 -0.0391 179.9655 179.9606 -0.0347 -0.0353 179.9657 179.965 -0.034 -179.9604 0.0452 0.0341 -179.9603 0.0028 -179.9982 -179.9915 0.0076 0.001 -179.9974 -0.0021 0.0006 -0.0009 179.9993 179.9971 0.0017 -0.0044 -179.9997 -0.0003 179.9996 -179.9989 0.0009 -179.9998 -0.0009 -0.0013 179.9976 179.9999 -0.0005 0.0001 179.9996 0.0007 -179.9997 -179.9982 0.0014 -0.0007 -180.0 179.9998 0.0005 -179.992 0.0086 0.0025 -179.9969 179.9917 -0.0114 -0.0024 179.9945 0.0003 179.9996 -179.9993 0.0 -0.0012 -179.9997 179.9982 -0.0002 0.0011 -179.9987 -179.9959 0.0043 -0.0001 179.9998 179.9984 -0.0017 0.0001 -179.9998 179.9999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8421 LenP2D= 27337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.16D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00760 0.01120 0.01285 0.01375 0.01455 0.01574 0.01663 0.01743 0.01861 0.01907 0.01960 0.01983 0.02009 0.02053 0.02085 0.02096 0.02103 0.02109 0.02117 0.02125 0.02130 0.02157 0.02180 0.02254 0.02269 0.03450 0.05578 0.11930 0.13262 0.15180 0.15566 0.15790 0.15989 0.15999 0.16000 0.16009 0.16026 0.16036 0.16153 0.20197 0.21219 0.22000 0.22022 0.22041 0.23317 0.23609 0.24176 0.24425 0.24762 0.25065 0.25224 0.27109 0.29518 0.30056 0.34062 0.34448 0.34614 0.34680 0.34731 0.34797 0.34888 0.35062 0.35213 0.36914 0.38047 0.38837 0.39995 0.40343 0.40965 0.41325 0.41963 0.42043 0.42459 0.43621 0.44419 0.44637 0.44765 0.45882 0.46240 0.46742 0.48124 0.49177 0.52316 0.54174 0.86510 0.97459 RFO step: Lambda=-2.61351538D-08. 1 2 0.00061666 0.00000021 0.00000013 0.00000006 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 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 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 2.36556 2.63678 2.74041 1.93128 2.69761 2.63419 1.93280 2.67184 2.57227 2.53749 2.66008 2.73676 2.71302 2.69755 2.69559 2.64713 2.07181 2.64257 2.06750 2.68480 2.68279 2.70221 2.06962 2.06908 2.66305 2.07521 2.66777 2.06247 2.67295 2.07009 2.67110 2.07038 2.06916 2.16832 2.05615 2.04739 2.22943 2.01903 2.03073 2.08819 2.09047 2.11884 1.99832 2.20291 2.08194 2.04033 2.10503 2.13715 2.13087 2.05443 2.09772 2.09119 2.11075 2.08083 2.08794 2.05832 2.13689 2.04313 2.14762 2.09243 2.10603 2.09168 2.08542 2.10097 2.09643 2.08570 2.15221 2.20558 1.92389 2.09831 2.09440 2.09048 2.07914 2.08995 2.11400 2.09855 2.08597 2.09866 2.11665 2.07426 2.09225 2.08124 2.09978 2.10215 -0.49309 2.68713 2.81440 -0.28856 -0.65336 2.54377 2.32310 -0.76296 -3.10066 0.04012 0.14116 -3.00124 -0.12795 2.95599 2.91283 -0.28641 0.04499 -3.08622 0.01597 -0.05469 0.00472 -3.11720 3.04028 -0.06049 -0.10617 3.07625 0.05046 -3.11128 -3.08664 0.03480 3.11589 -0.05661 -0.03076 3.07992 3.10921 -0.02361 -0.01310 3.13726 0.00538 3.13535 -3.10584 0.02413 -0.01267 -3.13998 3.11974 -0.00756 3.13725 -0.00389 -0.00356 3.13849 -3.13167 0.02438 0.00909 -3.11804 0.01677 -3.13902 -3.11324 0.01415 -0.00381 3.13867 3.13732 -0.00338 -0.00745 -3.14031 3.11948 -0.01338 0.00551 -3.14151 -3.13699 -0.00081 0.00017 -3.13599 3.13294 -0.00322 0.00002 0.00001 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-0.00004 0.00006 0.00004 0.00001 -0.00001 -0.00007 -0.00013 -0.00011 -0.00017 0.00010 0.00023 0.00014 0.00026 0.00001 0.00003 -0.00007 -0.00004 -0.00006 -0.00003 0.00000 0.00003 0.00000 -0.00005 -0.00013 -0.00017 0.00019 0.00011 0.00016 0.00008 -0.00017 -0.00008 -0.00012 -0.00004 2.36557 2.63680 2.74039 1.93127 2.69755 2.63432 1.93281 2.67172 2.57221 2.53750 2.66006 2.73671 2.71306 2.69754 2.69559 2.64714 2.07180 2.64257 2.06750 2.68482 2.68280 2.70221 2.06962 2.06908 2.66305 2.07520 2.66778 2.06246 2.67296 2.07010 2.67110 2.07038 2.06916 2.16830 2.05628 2.04721 2.22951 2.01920 2.03043 2.08821 2.09046 2.11884 1.99829 2.20291 2.08198 2.04028 2.10507 2.13717 2.13087 2.05445 2.09770 2.09115 2.11075 2.08089 2.08792 2.05831 2.13692 2.04315 2.14762 2.09241 2.10605 2.09165 2.08543 2.10100 2.09641 2.08569 2.15231 2.20558 1.92378 2.09832 2.09438 2.09049 2.07915 2.09000 2.11394 2.09856 2.08597 2.09866 2.11665 2.07425 2.09225 2.08123 2.09978 2.10216 -0.49306 2.68706 2.81490 -0.28817 -0.65339 2.54388 2.32263 -0.76328 -3.10178 0.03904 0.14074 -3.00163 -0.12782 2.95599 2.91229 -0.28709 0.04503 -3.08629 0.01601 -0.05480 0.00482 -3.11723 3.04035 -0.06053 -0.10607 3.07623 0.05043 -3.11117 -3.08669 0.03489 3.11585 -0.05656 -0.03078 3.07999 3.10923 -0.02354 -0.01321 3.13720 0.00534 3.13539 -3.10596 0.02409 -0.01261 -3.13993 3.11975 -0.00757 3.13717 -0.00402 -0.00367 3.13832 -3.13157 0.02461 0.00923 -3.11778 0.01678 -3.13899 -3.11331 0.01410 -0.00387 3.13865 3.13732 -0.00334 -0.00745 -3.14036 3.11935 -0.01356 0.00570 -3.14139 -3.13683 -0.00073 0.00000 -3.13608 3.13282 -0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002279 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.343805e-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 1 2 2 2 3 3 3 4 4 5 5 7 7 7 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 15 8 15 22 12 15 25 6 8 6 9 8 9 10 11 13 21 14 23 16 17 14 24 26 18 27 19 28 20 29 20 30 31 1.2518 1.3953 1.4502 1.022 1.4275 1.394 1.0228 1.4139 1.3612 1.3428 1.4077 1.4482 1.4357 1.4275 1.4264 1.4008 1.0964 1.3984 1.0941 1.4207 1.4197 1.4299 1.0952 1.0949 1.4092 1.0982 1.4117 1.0914 1.4145 1.0954 1.4135 1.0956 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 12 12 15 6 6 4 8 8 9 2 2 4 5 5 7 7 7 13 9 9 14 3 3 16 10 10 14 11 11 13 1 1 2 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 22 22 15 25 25 8 9 5 9 10 10 4 7 7 7 11 11 13 21 21 14 23 23 16 17 17 14 24 24 13 26 26 2 3 3 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 124.2356 117.8085 117.3066 127.7369 115.6821 116.352 119.6443 119.7753 121.4007 114.4955 126.2173 119.2866 116.9024 120.6093 122.4494 122.0899 117.7102 120.1903 119.8163 120.9374 119.223 119.6303 117.9329 122.4347 117.063 123.0495 119.8875 120.6668 119.8442 119.4857 120.377 120.1164 119.5017 123.3125 126.3705 110.231 120.2243 120.0003 119.7754 119.1261 119.7452 121.1234 120.2381 119.5173 120.2446 121.2751 118.8461 119.8769 119.2465 120.3083 120.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 22 22 8 8 22 22 15 15 25 25 12 12 25 25 8 6 6 9 6 6 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 21 21 9 9 23 23 3 3 17 17 3 3 16 16 10 10 24 24 12 12 27 27 12 12 28 28 16 16 29 29 17 17 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 15 15 15 15 12 12 12 12 15 15 15 15 6 8 8 6 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 4 7 1 3 1 3 16 17 16 17 1 2 1 2 5 2 7 4 7 11 2 4 2 4 5 11 5 11 13 21 13 21 14 23 14 23 14 24 14 24 13 26 13 26 18 27 18 27 19 28 19 28 11 26 11 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 -28.2519 153.9615 161.2532 -16.5334 -37.435 145.7472 133.1036 -43.7142 -177.655 2.2986 8.088 -171.9584 -7.3312 169.366 166.8928 -16.4101 2.5778 -176.8273 0.9152 -3.1336 0.2704 -178.6027 174.1951 -3.4658 -6.0829 176.2563 2.8912 -178.2629 -176.8517 1.9941 178.5273 -3.2433 -1.7627 176.4667 178.1448 -1.3528 -0.7507 179.7517 0.308 179.6422 -177.9518 1.3824 -0.7259 -179.9074 178.7481 -0.4333 179.7509 -0.2228 -0.2042 179.8221 -179.4313 1.397 0.5211 -178.6507 0.9608 -179.8528 -178.3758 0.8107 -0.2186 179.8327 179.7552 -0.1936 -0.4271 -179.9267 178.7328 -0.7668 0.3155 -179.995 -179.7361 -0.0466 0.0098 -179.6792 179.5043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345727 0.000000 2.327788 2.362542 0.000000 2.745251 2.405343 4.318414 0.000000 5.052514 4.148715 6.396375 2.309018 0.000000 3.997565 3.618911 5.643697 1.329230 1.273200 0.000000 4.375977 2.468961 4.813329 2.441584 2.450626 2.756849 0.000000 2.929139 1.402027 3.705615 1.364125 2.747337 2.333399 1.457513 0.000000 5.252796 3.725041 6.085970 2.746633 1.411574 2.326708 1.422789 2.434095 0.000000 5.239862 2.982146 5.053770 3.778961 3.740013 4.177487 1.422698 2.566049 2.447568 0.000000 6.644836 4.936440 7.285886 4.170520 2.454548 3.615924 2.472587 3.761903 1.425186 2.828691 0.000000 2.925997 3.741365 1.437062 5.415672 7.617700 6.739129 6.209294 5.015484 7.434983 6.490747 8.677734 0.000000 6.584787 4.355312 6.404709 4.863866 4.208713 4.967943 2.425785 3.799403 2.797144 1.376029 2.431666 7.839775 0.000000 7.195336 5.173578 7.409038 5.023000 3.702695 4.741641 2.819359 4.272141 2.415762 2.434522 1.374557 8.841401 1.424163 0.000000 1.201926 1.451791 1.417691 2.930939 5.095181 4.260151 3.839778 2.530057 4.964074 4.431392 6.266787 2.523276 5.805870 6.603047 0.000000 4.317016 4.764280 2.422493 6.690315 8.815304 8.019538 7.174989 6.126255 8.487001 7.221502 9.640815 1.410877 8.508132 9.640224 3.759626 0.000000 2.804321 4.420288 2.493961 5.541198 7.840640 6.801382 6.833309 5.484922 7.907009 7.356195 9.243816 1.403624 8.730258 9.591686 2.994576 2.445499 0.000000 5.276632 6.069216 3.706685 7.834581 10.032101 9.156448 8.511027 7.396135 9.791938 8.608230 10.982491 2.419757 9.901395 11.021004 4.937293 1.395379 2.806235 0.000000 4.145201 5.805857 3.752400 6.890435 9.197271 8.123105 8.228326 6.880192 9.299532 8.720434 10.639829 2.413706 10.091058 10.979333 4.388747 2.802107 1.396308 2.418730 0.000000 5.214871 6.512962 4.230291 7.927832 10.208818 9.209017 8.980802 7.726832 10.160366 9.281307 11.440217 2.794683 10.623532 11.635715 5.197115 2.427055 2.429731 1.398699 1.398301 0.000000 5.037935 2.692232 4.389289 4.172940 4.622156 4.844184 2.176825 2.825387 3.435756 1.089301 3.917968 5.805613 2.143108 3.424754 4.051156 6.386168 6.813271 7.781347 8.131797 8.561454 0.000000 3.234710 1.023471 2.497083 3.295126 4.704002 4.394992 2.584299 2.063193 3.987771 2.562096 4.994551 3.932547 3.907628 4.952726 2.148491 4.694654 4.874167 6.069730 6.207929 6.720177 1.945480 0.000000 7.387536 5.870675 8.232789 4.759272 2.660933 3.930233 3.449864 4.604368 2.170309 3.921569 1.093204 9.597260 3.438931 2.165675 7.134244 10.616987 10.072554 11.938961 11.463216 12.330041 5.010871 6.018319 0.000000 7.352846 5.042488 6.869807 5.858570 5.299024 6.041437 3.421411 4.705903 3.887462 2.147522 3.403874 8.281412 1.090649 2.169139 6.464899 8.791957 9.289316 10.184992 10.612900 11.022432 2.481296 4.415403 4.324501 0.000000 3.219350 2.496391 1.019570 4.774825 6.644504 6.060704 4.748822 3.897178 6.118334 4.696037 7.186559 2.087928 5.982394 7.120010 2.124399 2.527417 3.369313 3.919157 4.501559 4.726640 3.869365 2.196869 8.197149 6.305517 0.000000 8.286551 6.241899 8.442319 6.087399 4.597464 5.717458 3.910656 5.363868 3.415726 3.408346 2.147027 9.878202 2.171531 1.091727 7.678812 10.628020 10.662174 12.016085 12.046319 12.672536 4.306485 5.964002 2.514644 2.471392 8.101198 0.000000 4.849580 4.771554 2.639425 6.934611 8.915013 8.250970 7.041559 6.172529 8.417403 6.875383 9.462619 2.180798 8.085974 9.309718 4.057115 1.086050 3.434307 2.151272 3.888109 3.407230 5.942867 4.469305 10.485816 8.246330 2.299458 10.244366 0.000000 2.093207 4.142136 2.759964 4.805472 7.112614 5.996858 6.407872 4.985616 7.343272 7.123927 8.728040 2.180937 8.495309 9.218451 2.699877 3.443570 1.095579 3.901769 2.161768 3.419160 6.733311 4.799648 9.480738 9.163575 3.760298 10.305411 4.349389 0.000000 6.313442 6.915350 4.573877 8.806968 10.960497 10.134480 9.312114 8.278662 10.635843 9.281648 11.771268 3.408466 10.526326 11.713196 5.884154 2.152611 3.896274 1.090041 3.406796 2.159623 8.385651 6.796741 12.758750 10.714641 4.602231 12.673231 2.470307 4.991797 0.000000 4.568273 6.499862 4.639891 7.265818 9.566987 8.419812 8.847544 7.443813 9.816642 9.466046 11.196159 3.401243 10.842039 11.642833 5.050675 3.893151 2.151589 3.408242 1.091043 2.160799 8.958141 7.015373 11.955799 11.430160 5.469677 12.723797 4.979147 2.475066 4.308835 0.000000 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13245 0.85918 0.97823 0.82866 1.30628 1.07099 1.03845 0.38684 0.18391 0.36198 1.15914 0.83114 0.82043 0.75572 0.95699 0.97791 1.17987 0.16536 0.15429 0.49161 1.15912 0.83116 0.81740 0.76128 0.95989 0.96699 1.19147 0.18087 0.15397 0.50528 1.15996 0.82989 0.91463 0.76117 1.05396 0.96278 0.85886 0.15814 0.06094 0.27451 1.15997 0.82989 0.91480 0.76359 1.04938 0.98404 0.83991 0.15002 0.11336 0.26707 1.16013 0.82977 0.93315 0.78688 0.84546 1.17545 0.80583 0.03840 0.28470 0.25551 1.17426 0.81382 0.74801 0.46743 0.91381 0.92525 0.79920 -0.10294 -0.11814 0.22564 1.17437 0.81404 0.77397 0.27189 0.87142 0.90116 0.77842 0.02936 0.02275 0.19303 1.17436 0.81381 0.76622 0.39679 0.94064 0.87316 0.77545 -0.04143 0.04526 0.21866 1.17433 0.81400 0.75172 0.52536 0.94251 0.91696 0.77612 0.11114 0.03104 0.24743 1.17438 0.81402 0.75859 0.53780 0.93599 0.94392 0.74007 0.14339 0.04835 0.21048 1.17440 0.81407 0.76824 0.29040 0.79995 0.96133 0.81193 -0.10412 -0.20827 0.19943 1.17439 0.81408 0.75658 0.53661 0.91898 0.95220 0.74543 -0.01919 0.15461 0.22580 1.17440 0.81413 0.75889 0.51705 0.93988 0.93266 0.74385 0.10262 -0.02330 0.23395 1.17442 0.81433 0.79099 0.12020 0.84214 0.87354 0.79970 0.11394 0.04309 0.13809 1.17430 0.81411 0.74753 0.53241 0.92633 0.91862 0.80186 0.12322 0.15741 0.26699 1.17432 0.81408 0.75151 0.54448 0.94505 0.92968 0.76872 0.03380 0.13158 0.23164 1.17439 0.81414 0.75742 0.50076 0.92445 0.93870 0.75663 0.02108 0.07102 0.23827 1.17439 0.81408 0.75632 0.52817 0.92562 0.94505 0.74706 -0.01474 0.11151 0.24140 1.17437 0.81416 0.75438 0.51480 0.94441 0.91371 0.76891 0.15315 -0.02643 0.24549 0.52268 0.28030 0.49742 0.20620 0.50949 0.21899 0.51669 0.24301 0.50013 0.21155 0.51566 0.23997 0.52078 0.25508 0.50336 0.18823 0.51874 0.25174 0.51759 0.24841 0.51908 0.24683 0.1843 -10.0573 0.0048 10.0590 -94.9383 -116.7636 -120.1372 16.1102 0.0011 -0.0033 15.6747 -6.1505 -9.5242 16.1102 0.0011 -0.0033 -22.7582 -63.3759 0.0302 36.5743 -70.7804 0.0168 -16.5847 14.0361 0.0373 -0.0159 -8543.7357 -1352.3024 -125.0833 307.2194 0.1228 127.6142 0.1413 0.3130 0.1886 -1778.6680 -1859.6159 -260.1152 -0.0764 0.0930 -31.7218 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379899 0.000000 2.362123 2.333265 0.000000 3.034734 2.349151 3.996126 0.000000 5.239006 4.178949 6.240279 2.404255 0.000000 4.300698 3.654830 5.404158 1.413874 1.342782 0.000000 4.275035 2.470253 4.797568 2.462851 2.487945 2.837639 0.000000 3.008415 1.395322 3.594280 1.361187 2.787490 2.399101 1.448230 0.000000 5.233465 3.722233 5.998298 2.779315 1.407654 2.379469 1.435671 2.425422 0.000000 4.977694 3.005127 5.193298 3.797156 3.773874 4.261862 1.427483 2.564768 2.470606 0.000000 6.553382 4.940147 7.254448 4.204927 2.425618 3.659433 2.481042 3.753245 1.426445 2.851636 0.000000 3.015481 3.716640 1.427512 5.204080 7.534067 6.595724 6.185418 4.949662 7.371475 6.551582 8.646807 0.000000 6.323693 4.399399 6.581303 4.907179 4.233293 5.059506 2.447131 3.815745 2.826782 1.400800 2.454100 7.936853 0.000000 7.010297 5.203302 7.495554 5.072734 3.707371 4.819049 2.839931 4.282318 2.441849 2.459735 1.398389 8.886593 1.429947 0.000000 1.251799 1.450161 1.393952 2.887789 5.119971 4.291012 3.790838 2.515285 4.925466 4.368443 6.222255 2.533112 5.765487 6.565620 0.000000 4.410986 4.715793 2.429352 6.322279 8.599410 7.703627 7.152540 5.997009 8.373503 7.392732 9.598066 1.420737 8.735561 9.751339 3.764389 0.000000 2.938477 4.458603 2.502742 5.622315 7.983840 6.952619 6.839006 5.551219 7.947556 7.295312 9.261078 1.419670 8.683728 9.579236 3.056500 2.458469 0.000000 5.411912 6.049750 3.731028 7.566568 9.895547 8.936819 8.507462 7.320726 9.721273 8.744451 10.964658 2.453589 10.088866 11.122990 4.976049 1.409224 2.837574 0.000000 4.301324 5.849199 3.772081 6.995681 9.369497 8.303085 8.245487 6.960753 9.358628 8.659871 10.672175 2.441194 10.041718 10.971859 4.463384 2.814778 1.411723 2.439726 0.000000 5.376001 6.535720 4.262676 7.867283 10.249204 9.211261 8.998245 7.745405 10.170563 9.317242 11.460248 2.836729 10.688659 11.687296 5.266613 2.448316 2.462270 1.414465 1.413486 0.000000 4.716700 2.759011 4.659542 4.205511 4.679950 4.950355 2.202012 2.856539 3.472357 1.096353 3.947172 5.942916 2.159581 3.447434 4.006237 6.706444 6.729929 8.025494 8.040987 8.625779 0.000000 3.164031 1.021989 2.565805 3.249453 4.762011 4.452079 2.649529 2.078917 4.039763 2.685584 5.064525 3.921500 4.045982 5.061366 2.123020 4.709278 4.835705 6.069452 6.162931 6.698497 2.145460 0.000000 7.338178 5.865971 8.153132 4.791798 2.608666 3.949126 3.457409 4.591730 2.166532 3.945161 1.094073 9.534719 3.462240 2.189433 7.088932 10.509245 10.103869 11.869514 11.514483 12.337009 5.040680 6.074439 0.000000 7.018170 5.088834 7.116791 5.897379 5.327813 6.135465 3.441153 4.721110 3.921766 2.165322 3.438816 8.418594 1.095197 2.187663 6.414585 9.127132 9.200162 10.451604 10.511822 11.091922 2.481185 4.562499 4.363775 0.000000 3.219462 2.412201 1.022794 4.167429 6.256060 5.526377 4.719381 3.647008 5.927565 5.026002 7.116870 2.085522 6.364382 7.295310 2.062747 2.545040 3.381396 3.950057 4.524836 4.764543 4.489960 2.387108 8.028126 6.863708 0.000000 8.083672 6.279216 8.555874 6.137935 4.589094 5.785928 3.934712 5.377010 3.438238 3.443543 2.165827 9.944031 2.187599 1.094908 7.645719 10.779626 10.646394 12.152063 12.033325 12.736440 4.338426 6.084395 2.534682 2.508232 8.328901 0.000000 4.914151 4.678496 2.638793 6.388007 8.538032 7.742434 6.994749 5.951626 8.224512 7.144642 9.379502 2.187381 8.430597 9.463772 4.030378 1.098153 3.453726 2.174598 3.912928 3.441467 6.451402 4.508794 10.303398 8.776413 2.307873 10.458853 0.000000 2.224604 4.205296 2.751089 5.090116 7.397591 6.351180 6.413817 5.124367 7.435216 6.967052 8.757353 2.178105 8.338041 9.148200 2.767665 3.445768 1.091413 3.928827 2.185621 3.454212 6.498521 4.740015 9.555642 8.915159 3.749946 10.215964 4.353243 0.000000 6.444976 6.877117 4.598114 8.448205 10.737992 9.810199 9.298984 8.161459 10.525803 9.468445 11.734596 3.442919 10.778029 11.842179 5.914011 2.169577 3.932991 1.095447 3.436493 2.182115 8.718721 6.802308 12.650068 11.087390 4.632915 12.848781 2.494283 5.024197 0.000000 4.729138 6.565549 4.661023 7.525005 9.866170 8.766384 8.873853 7.584465 9.928102 9.334514 11.249316 3.429710 10.705046 11.593940 5.138176 3.910352 2.164650 3.434316 1.095597 2.177411 8.749740 6.955353 12.056549 11.194228 5.493421 12.653894 5.008505 2.504595 4.345509 0.000000 6.390360 7.627209 5.357517 8.922972 11.312327 10.251246 10.087321 8.831074 11.255550 10.395200 12.548694 3.931675 11.761904 12.772615 6.345477 3.441280 3.452726 2.182386 2.182959 1.094951 9.685260 7.782262 13.422058 12.144186 5.839181 13.819209 4.346108 4.358385 2.518802 2.514070 0.000000 1.0531768 0.1324869 0.1232604 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= 211 211 212 212 212 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8412 LenP2D= 27286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -887.516673776695 -887.602890048747 -0.086216272051 -887.707314155941 -0.104424107194 -887.132194224458 0.575119931483 -887.812065848494 -0.679871624036 -887.855603972033 -0.043538123539 -887.857981918979 -0.002377946946 -887.858236673505 -0.000254754526 -887.858268026951 -0.000031353446 -887.858274393706 -0.000006366756 -887.858425448672 -0.000151054965 -887.858425171875 0.000000276797 -887.858425766002 -0.000000594127 -887.858425809280 -0.000000043278 -887.858425831738 -0.000000022458 -887.858425833121 -0.000000001383 -887.858425833131 -0.000000000010 -887.858425833129 0.000000000002 -887.858425833 18 8.845020345109e+02 -4.774709458087e+03 1.648945432516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25213929e-02 -3.95683497e+00 1.86988270e-03 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010189538 0.066333175 -0.000089358 -0.003539466 0.007755257 0.000001156 -0.000209879 0.009805801 -0.000013950 0.053279010 -0.029406830 0.000005170 -0.070240465 -0.030046056 0.000005597 0.012454116 0.067369679 -0.000006800 0.007978717 -0.004464670 -0.000001271 -0.004656660 -0.007572639 0.000002925 0.002742643 0.005129804 -0.000001873 0.016268958 0.006119702 0.000000293 0.000381161 0.020583874 -0.000001624 -0.020094066 -0.010308633 0.000009053 -0.012364526 -0.011217528 0.000002663 -0.005686365 -0.016243223 0.000001979 -0.009548356 -0.072783807 0.000091383 -0.000804843 0.001695928 0.000001580 -0.006601083 0.015915663 -0.000006997 0.006434315 -0.009769965 0.000002664 0.004970588 0.006671031 -0.000005231 0.011403334 0.002893857 -0.000001074 0.002008739 -0.006222139 -0.000001620 0.002335135 0.002354073 -0.000004609 0.000275791 0.001434436 -0.000000508 0.000776869 -0.003234024 -0.000000350 -0.001494166 -0.001118238 0.000003391 -0.002280571 -0.000364197 0.000000374 -0.003965365 -0.006661691 0.000003757 0.001613991 -0.004763595 0.000004299 0.002364903 -0.003124521 0.000001687 0.000758914 0.002793975 -0.000001930 0.005249090 0.000445502 -0.000000775 0.072783807 0.017089274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.879279099636 -887.879297985757 -0.000018886120 -887.879296475012 0.000001510744 -887.879352369907 -0.000055894895 -887.879352087781 0.000000282126 -887.879352646371 -0.000000558589 -887.879352760494 -0.000000114124 -887.879352776726 -0.000000016231 -887.879352778917 -0.000000002191 -887.879352779217 -0.000000000300 -887.879352779220 -0.000000000003 -887.879352779210 0.000000000010 -887.879352779 12 8.836612960966e+02 -4.754352283927e+03 1.639331246685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759363 -14.070535 -14.064329 -14.062918 -14.041220 -14.031975 -10.056282 -10.014662 -9.970928 -9.967133 -9.961497 -9.950907 -9.947032 -9.943916 -9.939177 -9.920957 -9.918043 -9.913460 -9.911209 -9.908513 -0.990504 -0.974373 -0.900868 -0.881929 -0.829769 -0.809428 -0.779575 -0.741685 -0.720748 -0.692923 -0.685793 -0.642560 -0.631939 -0.601504 -0.578840 -0.570053 -0.552758 -0.532352 -0.519535 -0.499706 -0.496421 -0.486447 -0.448420 -0.443855 -0.437413 -0.421659 -0.413671 -0.405678 -0.400775 -0.393491 -0.387105 -0.375378 -0.364897 -0.352857 -0.347639 -0.345779 -0.331763 -0.327636 -0.313236 -0.307269 -0.285716 -0.274253 -0.266551 -0.240340 -0.235517 -0.229435 -0.214160 -0.208391 -0.203110 -0.117429 -0.096144 -0.061647 -0.046857 -0.045719 -0.018525 0.001653 0.017031 0.047420 0.081234 0.085570 0.092175 0.096542 0.104405 0.109389 0.119942 0.124229 0.125704 0.133691 0.143433 0.149843 0.157121 0.164443 0.172947 0.179069 0.182723 0.196055 0.213911 0.216489 0.224519 0.228640 0.234466 0.242646 0.244372 0.253803 0.261875 0.265952 0.271814 0.276616 0.285770 0.292372 0.297696 0.306835 0.308419 0.319123 0.324019 0.332971 0.341649 0.344527 0.351356 0.352041 0.356617 0.363648 0.366903 0.368895 0.376903 0.381904 0.382653 0.387426 0.392833 0.396741 0.400993 0.410201 0.427961 0.431093 0.436109 0.438738 0.443673 0.463291 0.466766 0.468450 0.476675 0.486291 0.508719 0.513265 0.521691 0.539575 0.556826 0.568685 0.577455 0.581074 0.587597 0.590356 0.596817 0.606465 0.614586 0.620302 0.638115 0.649318 0.651575 0.676135 0.677739 0.697299 0.712946 0.735736 0.762034 0.793223 0.795496 0.805240 0.815692 0.860393 0.871105 0.894971 0.897644 0.904909 0.911838 0.918375 0.933634 0.950319 0.965268 0.972520 1.001841 1.005377 1.040936 1.081821 1.089443 1.110040 1.119624 1.128953 1.145308 1.173712 1.192801 1.253219 1.267728 1.270517 1.328622 1.342696 1.414252 1.434095 1.448531 1.485183 1.501111 1.696416 22.238829 22.295796 22.396724 22.479265 22.534516 22.535333 22.548369 22.579186 22.623197 22.641613 22.664545 22.668731 22.741986 22.761341 31.379532 31.441789 31.488386 31.524178 31.539823 41.534027 29.116780 22.048052 22.044887 22.044736 22.045039 22.045408 15.959576 15.955112 15.952842 15.957238 15.952313 15.954680 15.955818 15.955865 15.954313 15.954905 15.956181 15.955798 15.956178 15.954592 2.310549 2.030374 2.193894 1.991538 1.850657 1.850442 1.578585 1.748812 1.677323 1.705467 1.613395 1.844736 1.765553 1.626750 1.533589 1.539813 1.505970 1.516792 1.637846 1.585443 1.508976 1.396242 1.324467 1.432776 1.413339 1.238891 1.265060 1.474161 1.300276 1.415481 1.539801 1.961444 1.466249 1.239963 1.368254 1.293830 1.381963 1.419245 1.379719 1.720915 1.485203 1.384663 1.454237 2.093618 1.146240 1.938268 1.993064 1.627100 2.339362 1.741741 1.762735 1.777890 1.382530 1.730821 1.820000 1.975400 1.526144 1.432089 1.370426 1.526150 2.043181 1.762762 1.518819 1.949390 2.112277 1.579113 1.376340 1.536767 1.645303 1.422039 1.792296 1.758078 1.620249 1.696527 1.402395 1.594274 1.062265 1.277581 1.414222 1.528377 1.268699 1.763172 1.678980 1.433364 1.388794 1.979972 1.603817 1.906844 1.596721 1.472749 1.431247 1.637506 1.543624 1.606977 1.350836 1.813641 1.620275 1.808875 1.915642 1.807978 1.683827 2.233079 1.730018 1.834603 1.650713 1.906112 2.308746 1.609410 1.800864 1.826976 1.751334 2.004761 2.353567 1.994372 2.028723 1.904859 1.993672 1.998894 1.583073 2.043810 2.407376 2.572873 3.111757 2.178860 2.186343 1.949611 2.123554 2.149140 2.144659 2.176923 2.254685 2.783650 2.399389 2.512118 1.737095 2.960017 2.250462 2.072988 2.362212 2.296172 2.240349 2.964379 2.440111 2.460573 2.180514 2.296918 2.433998 2.489921 2.923463 2.674558 2.467791 2.870539 2.774378 2.714565 2.752806 2.807155 2.880854 2.927390 2.847001 2.933694 2.846431 2.882928 2.761552 2.617120 2.874622 2.617261 2.856327 2.628975 2.954865 2.645642 2.679542 2.718373 3.524459 2.806170 3.403174 3.365240 3.557481 3.029516 3.877097 3.432759 4.126838 5.054843 57.411967 57.409658 57.394535 57.409533 57.401202 57.407784 57.406175 57.407522 57.391970 57.397795 57.396047 57.397021 57.381524 57.381295 80.097696 80.069860 80.072159 80.046012 80.066224 105.845507 8.836612960966D+02 PT5272.800S 2018-04-24T16:27:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.146977 -0.492474 -0.527439 -0.034845 -0.072026 -0.115279 0.153654 0.169588 0.037085 -0.290619 -0.306989 0.492640 -0.259501 -0.194135 0.289558 -0.462782 -0.324863 -0.196851 -0.228869 -0.256943 0.197014 0.296376 0.271522 0.240306 0.288317 0.244368 0.224141 0.308406 0.229524 0.233995 0.234098 0.00000 -14.03198 -10.05628 -10.01466 -9.97093 -9.96713 -9.96150 -9.95091 -9.94703 -9.94392 -9.93918 -9.92096 -9.91804 -9.91346 -9.91121 -9.90851 -0.99050 -0.97437 -0.90087 -0.88193 -0.82977 -0.80943 -0.77957 -0.74168 -0.72075 -0.69292 -0.68579 -0.64256 -0.63194 -0.60150 -0.57884 -0.57005 -0.55276 -0.53235 -0.51953 -0.49971 -0.49642 -0.48645 -0.44842 -0.44385 -0.43741 -0.42166 -0.41367 -0.40568 -0.40077 -0.39349 -0.38711 -0.37538 -0.36490 -0.35286 -0.34764 -0.34578 -0.33176 -0.32764 -0.31324 -0.30727 -0.28572 -0.27425 -0.26655 -0.24034 -0.23552 -0.22943 -0.21416 -0.20839 -0.20311 -0.11743 -0.09614 -0.06165 -0.04686 -0.04572 -0.01852 0.00165 0.01703 0.04742 0.08123 0.08557 0.09218 0.09654 0.10440 0.10939 0.11994 0.12423 0.12570 0.13369 0.14343 0.14984 0.15712 0.16444 0.17295 0.17907 0.18272 0.19605 0.21391 0.21649 0.22452 0.22864 0.23447 0.24265 0.24437 0.25380 0.26188 0.26595 0.27181 0.27662 0.28577 0.29237 0.29770 0.30683 0.30842 0.31912 0.32402 0.33297 0.34165 0.34453 0.35136 0.35204 0.35662 0.36365 0.36690 0.36890 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13254 0.85914 0.97866 0.85604 1.30340 1.03732 1.03606 0.41579 0.24997 0.32785 1.15911 0.83116 0.81823 0.74414 0.95981 0.97648 1.18925 0.17059 0.17964 0.48871 1.15912 0.83115 0.82262 0.74426 0.96992 1.07278 1.08244 0.13639 0.32414 0.32993 1.16008 0.82985 0.91669 0.80237 1.03040 0.93680 0.85577 0.21076 0.09727 0.25709 1.16009 0.82982 0.91909 0.80450 1.01726 0.94758 0.85745 0.15130 0.14812 0.26118 1.16050 0.82946 0.95525 0.85861 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AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000292816 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18591.inp" -scrdir="/scratch/" chk=000292816-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 000292816 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000104 0.000032 0.066398 0.022403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.198560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.4803994742 222 524 222 69 69 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 31 31 31 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379899 0.000000 2.362122 2.333264 0.000000 3.034734 2.349150 3.996125 0.000000 5.239007 4.178949 6.240279 2.404256 0.000000 4.300698 3.654829 5.404157 1.413874 1.342782 0.000000 4.275035 2.470254 4.797568 2.462851 2.487945 2.837638 0.000000 3.008415 1.395322 3.594280 1.361187 2.787490 2.399101 1.448230 0.000000 5.233465 3.722234 5.998298 2.779315 1.407654 2.379469 1.435671 2.425422 0.000000 4.977695 3.005128 5.193297 3.797156 3.773874 4.261862 1.427483 2.564768 2.470606 0.000000 6.553382 4.940148 7.254447 4.204927 2.425617 3.659432 2.481042 3.753245 1.426444 2.851635 0.000000 3.015481 3.716640 1.427513 5.204080 7.534067 6.595724 6.185418 4.949662 7.371476 6.551583 8.646807 0.000000 6.323693 4.399399 6.581302 4.907179 4.233293 5.059505 2.447131 3.815744 2.826782 1.400799 2.454100 7.936853 0.000000 7.010297 5.203303 7.495554 5.072734 3.707372 4.819049 2.839931 4.282318 2.441849 2.459735 1.398390 8.886594 1.429947 0.000000 1.251798 1.450160 1.393952 2.887788 5.119971 4.291011 3.790838 2.515285 4.925466 4.368443 6.222255 2.533113 5.765487 6.565620 0.000000 4.410986 4.715793 2.429352 6.322279 8.599411 7.703627 7.152540 5.997009 8.373503 7.392733 9.598066 1.420737 8.735561 9.751339 3.764389 0.000000 2.938478 4.458604 2.502743 5.622316 7.983841 6.952619 6.839006 5.551220 7.947557 7.295313 9.261079 1.419670 8.683728 9.579237 3.056500 2.458469 0.000000 5.411912 6.049750 3.731029 7.566568 9.895547 8.936819 8.507463 7.320726 9.721273 8.744451 10.964658 2.453589 10.088866 11.122990 4.976049 1.409223 2.837574 0.000000 4.301324 5.849200 3.772082 6.995682 9.369498 8.303086 8.245487 6.960754 9.358629 8.659872 10.672175 2.441195 10.041719 10.971859 4.463385 2.814778 1.411723 2.439726 0.000000 5.376001 6.535719 4.262677 7.867283 10.249204 9.211260 8.998245 7.745405 10.170563 9.317242 11.460247 2.836728 10.688659 11.687296 5.266613 2.448315 2.462269 1.414464 1.413486 0.000000 4.716699 2.759011 4.659541 4.205510 4.679950 4.950355 2.202012 2.856538 3.472357 1.096353 3.947172 5.942916 2.159580 3.447434 4.006237 6.706444 6.729930 8.025493 8.040987 8.625778 0.000000 3.164031 1.021990 2.565805 3.249453 4.762012 4.452079 2.649529 2.078918 4.039764 2.685585 5.064525 3.921501 4.045982 5.061367 2.123020 4.709278 4.835705 6.069452 6.162931 6.698496 2.145460 0.000000 7.338178 5.865971 8.153132 4.791798 2.608666 3.949126 3.457409 4.591731 2.166532 3.945161 1.094073 9.534720 3.462240 2.189434 7.088931 10.509245 10.103870 11.869515 11.514484 12.337009 5.040680 6.074440 0.000000 7.018169 5.088835 7.116790 5.897380 5.327814 6.135465 3.441153 4.721109 3.921767 2.165322 3.438817 8.418594 1.095198 2.187663 6.414585 9.127132 9.200162 10.451603 10.511822 11.091922 2.481185 4.562498 4.363776 0.000000 3.219462 2.412201 1.022794 4.167429 6.256061 5.526377 4.719381 3.647008 5.927565 5.026002 7.116870 2.085522 6.364381 7.295310 2.062748 2.545040 3.381397 3.950057 4.524837 4.764543 4.489960 2.387107 8.028126 6.863708 0.000000 8.083672 6.279216 8.555873 6.137935 4.589094 5.785927 3.934711 5.377009 3.438237 3.443542 2.165827 9.944031 2.187599 1.094908 7.645719 10.779626 10.646394 12.152063 12.033326 12.736440 4.338426 6.084395 2.534682 2.508233 8.328901 0.000000 4.914151 4.678496 2.638794 6.388006 8.538032 7.742433 6.994749 5.951626 8.224512 7.144642 9.379502 2.187380 8.430596 9.463772 4.030379 1.098154 3.453727 2.174599 3.912929 3.441466 6.451401 4.508793 10.303398 8.776412 2.307872 10.458852 0.000000 2.224604 4.205295 2.751089 5.090116 7.397591 6.351180 6.413817 5.124367 7.435216 6.967052 8.757353 2.178105 8.338040 9.148200 2.767665 3.445768 1.091413 3.928827 2.185622 3.454212 6.498521 4.740015 9.555642 8.915158 3.749946 10.215964 4.353243 0.000000 6.444975 6.877117 4.598114 8.448205 10.737992 9.810198 9.298984 8.161459 10.525803 9.468445 11.734596 3.442918 10.778028 11.842178 5.914011 2.169576 3.932991 1.095446 3.436492 2.182114 8.718720 6.802308 12.650068 11.087389 4.632914 12.848781 2.494283 5.024196 0.000000 4.729138 6.565548 4.661023 7.525005 9.866170 8.766384 8.873853 7.584464 9.928102 9.334514 11.249315 3.429709 10.705045 11.593940 5.138176 3.910352 2.164649 3.434316 1.095596 2.177411 8.749739 6.955352 12.056548 11.194227 5.493421 12.653893 5.008505 2.504595 4.345508 0.000000 6.390360 7.627209 5.357518 8.922972 11.312328 10.251246 10.087321 8.831075 11.255550 10.395201 12.548694 3.931675 11.761904 12.772615 6.345478 3.441280 3.452726 2.182386 2.182959 1.094952 9.685260 7.782262 13.422058 12.144186 5.839181 13.819209 4.346109 4.358386 2.518802 2.514070 0.000000 C14H11N5O 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,13,14,16,17,10,11,12,7,9,8,15,3,2,5,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.1/rA:31O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s4s7;s5s7;s7;s9;s3;s10;s11s13;s1s2s3;s12;s12;s16;s17;s18s19;s10;s2;s11;s13;s3;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0531768 0.1324869 0.1232604 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= 10153 NPrTT= 53103 LenC2= 8412 LenP2D= 27286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -887.552009978816 -887.223908553101 0.328101425715 -887.707436175644 -0.483527622543 -887.781158014233 -0.073721838589 -887.855329535945 -0.074171521712 -887.876115425261 -0.020785889315 -887.878834462725 -0.002719037464 -887.879290640649 -0.000456177924 -887.879340880400 -0.000050239751 -887.879349531581 -0.000008651181 -887.879366780564 -0.000017248983 -887.879364958577 0.000001821987 -887.879367257625 -0.000002299048 -887.879367221676 0.000000035949 -887.879367278148 -0.000000056471 -887.879367280388 -0.000000002241 -887.879367280498 -0.000000000110 -887.879367280503 -0.000000000005 -887.879367280538 -0.000000000035 -887.879367281 19 8.836612137456e+02 -4.754352110840e+03 1.639331130339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921992. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 8.23D+02 1.46D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 3.53D+02 2.95D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 9.30D-01 1.03D-01. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 7.40D-04 2.81D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 2.46D-07 4.26D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 2.37D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 3.09D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.825 -5.818 173.939 1.883 8.221 108.336 588.144 -6.659 415.420 3.181 24.912 211.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.800S 2018-04-24T16:36:08.000+02:00 -18.75936 -14.07054 -14.06433 -14.06292 -14.04122 -14.03198 -10.05628 -10.01466 -9.97094 -9.96712 -9.96150 -9.95092 -9.94705 -9.94393 -9.93919 -9.92095 -9.91803 -9.91345 -9.91120 -9.90850 -0.99050 -0.97438 -0.90087 -0.88193 -0.82977 -0.80943 -0.77957 -0.74169 -0.72075 -0.69292 -0.68579 -0.64256 -0.63194 -0.60151 -0.57884 -0.57005 -0.55276 -0.53235 -0.51954 -0.49971 -0.49642 -0.48644 -0.44842 -0.44386 -0.43742 -0.42166 -0.41368 -0.40568 -0.40077 -0.39349 -0.38711 -0.37538 -0.36490 -0.35286 -0.34765 -0.34578 -0.33176 -0.32763 -0.31323 -0.30727 -0.28571 -0.27425 -0.26655 -0.24034 -0.23552 -0.22944 -0.21416 -0.20839 -0.20311 -0.11743 -0.09615 -0.06165 -0.04686 -0.04572 -0.01852 0.00165 0.01703 0.04741 0.08120 0.08560 0.09217 0.09655 0.10440 0.10938 0.11994 0.12422 0.12571 0.13369 0.14342 0.14984 0.15712 0.16444 0.17292 0.17907 0.18272 0.19608 0.21389 0.21648 0.22446 0.22861 0.23440 0.24263 0.24435 0.25375 0.26187 0.26594 0.27186 0.27660 0.28576 0.29236 0.29769 0.30682 0.30838 0.31903 0.32401 0.33295 0.34166 0.34453 0.35137 0.35204 0.35661 0.36363 0.36687 0.36889 0.37692 0.38182 0.38260 0.38740 0.39299 0.39673 0.40100 0.41027 0.42796 0.43112 0.43607 0.43872 0.44368 0.46328 0.46680 0.46847 0.47668 0.48628 0.50871 0.51326 0.52171 0.53958 0.55686 0.56868 0.57745 0.58106 0.58761 0.59036 0.59682 0.60648 0.61459 0.62032 0.63815 0.64926 0.65155 0.67615 0.67774 0.69732 0.71296 0.73574 0.76204 0.79324 0.79549 0.80523 0.81568 0.86038 0.87110 0.89495 0.89762 0.90491 0.91184 0.91836 0.93360 0.95031 0.96525 0.97243 1.00181 1.00538 1.04091 1.08179 1.08942 1.11000 1.11968 1.12897 1.14525 1.17371 1.19279 1.25318 1.26770 1.27053 1.32861 1.34268 1.41425 1.43409 1.44853 1.48520 1.50108 1.69640 22.23882 22.29580 22.39673 22.47926 22.53450 22.53534 22.54838 22.57918 22.62321 22.64160 22.66455 22.66872 22.74197 22.76135 31.37952 31.44179 31.48838 31.52417 31.53982 41.53403 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 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.196747 -0.517122 -0.472776 -0.097050 -0.096367 -0.095382 0.202288 0.191932 0.050397 -0.332576 -0.302515 0.492859 -0.240680 -0.203096 0.249550 -0.444447 -0.331337 -0.196422 -0.215394 -0.252318 0.218137 0.316211 0.270447 0.238384 0.308786 0.242725 0.218167 0.303973 0.228374 0.230393 0.231604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N N C C C C C C C C C C C C C C -0.196747 -0.200910 -0.163990 -0.097050 -0.096367 -0.095382 0.202288 0.191932 0.050397 -0.114439 -0.032068 0.492859 -0.002296 0.039629 0.249550 -0.226280 -0.027364 0.031952 0.014999 -0.020714 0.00000 -7.04083584e-02 -3.64438052e+00 -3.53425268e-01 3.37824664e+02 -5.81812730e+00 1.73938752e+02 1.88298529e+00 8.22105380e+00 1.08335731e+02 -5.1065 -0.9559 -0.0009 -0.0006 -0.0004 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