Gaussian 09 GINC-KIMIK2030 CBGUSER 000227052 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.12846099999985 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1,19.4/rA:35P4OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23785.inp" -scrdir="/scratch/" chk=000227052.chk nprocshared=4 mem=7500MB #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 000227052 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 31 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 4 5 6 7 32 33 8 20 21 9 22 23 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 34 35 1.627 1.6269 1.5073 1.6544 1.4178 1.4177 1.0191 1.0191 1.5005 1.0948 1.0955 1.5005 1.0956 1.0959 1.3905 1.3905 1.3904 1.3905 1.3948 1.0866 1.3949 1.0864 1.3948 1.0865 1.3949 1.0865 1.3946 1.0861 1.3948 1.086 1.395 1.0861 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 3 3 4 1 1 1 1 32 2 2 2 8 8 20 3 3 3 9 9 22 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 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 3 4 5 4 5 5 6 7 32 33 33 8 20 21 20 21 21 9 22 23 22 23 23 10 12 12 11 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 34 34 17 35 35 102.553 111.3316 107.5506 112.0195 106.302 116.0775 120.2741 118.7968 117.0112 116.9975 105.7806 109.0484 110.3068 109.6694 110.254 110.3374 107.211 109.0488 110.0324 109.4383 110.6367 110.4456 107.2192 119.6751 119.687 120.638 119.6769 119.6798 120.6433 119.6813 120.8971 119.4215 119.6831 120.9115 119.4053 119.6737 120.9272 119.399 119.6696 120.9381 119.3922 120.0022 120.0003 119.9975 119.9953 120.0024 120.0022 120.0017 120.0121 119.9863 120.0067 120.0094 119.9839 120.0032 120.0038 119.993 120.0019 120.0001 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 2 2 20 20 21 21 3 3 22 22 23 23 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 6 6 7 7 7 32 33 32 33 32 33 8 20 21 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 -51.8458 -171.8001 59.9955 -67.2313 52.244 -179.9989 -171.3328 61.6326 -62.0641 170.9013 63.2482 -63.7865 -179.996 58.7874 -59.0733 179.9989 58.4812 -59.0875 -89.981 90.003 31.2678 -148.7483 149.5056 -30.5105 -89.9788 90.0038 31.1711 -148.8463 149.7255 -30.2919 179.9858 0.1243 0.002 -179.8595 -179.9849 -0.125 -0.0011 179.8588 179.993 0.0956 0.0106 -179.8868 -179.9885 -0.1195 -0.0061 179.8629 0.0012 -179.9688 179.8647 -0.1053 -0.016 -179.9731 179.8829 -0.0742 -0.0029 179.9561 -179.865 0.094 0.0072 179.9571 -179.8639 0.086 -0.0052 -179.9865 179.9648 -0.0165 0.0172 -179.9739 179.9742 -0.0168 0.0061 179.9874 -179.953 0.0283 -0.0127 179.9783 -179.9627 0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9789 LenP2D= 30625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.55D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00146 0.00279 0.00510 0.00972 0.01308 0.01626 0.01666 0.01825 0.02156 0.02156 0.02157 0.02157 0.02159 0.02159 0.02159 0.02161 0.02168 0.02173 0.02186 0.02193 0.02200 0.02203 0.02236 0.02320 0.02504 0.06792 0.06838 0.07168 0.07322 0.10031 0.11374 0.11827 0.12372 0.13282 0.13900 0.14359 0.15038 0.15786 0.15920 0.15997 0.15998 0.16000 0.16002 0.16005 0.16008 0.16017 0.16030 0.16034 0.17867 0.19331 0.21106 0.21997 0.22003 0.22008 0.22035 0.22493 0.23348 0.23520 0.23733 0.24963 0.26241 0.27527 0.32171 0.32674 0.34172 0.34203 0.34300 0.34517 0.35207 0.35224 0.35228 0.35262 0.35267 0.35269 0.35273 0.35277 0.35282 0.35412 0.37252 0.40294 0.42053 0.42313 0.42362 0.42754 0.42930 0.43610 0.44526 0.45023 0.46062 0.46406 0.46478 0.46532 0.46782 0.46934 0.47076 0.47301 0.51485 0.76078 RFO step: Lambda=-2.00314386D-08. 1 2 3 0.00236355 0.00000213 0.00000000 0.00000103 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.27303 3.29061 3.00512 3.24792 2.84540 2.84964 1.92632 1.92448 2.85037 2.08766 2.09140 2.85740 2.08237 2.08919 2.67928 2.67908 2.67896 2.68417 2.66872 2.07222 2.67077 2.07338 2.66915 2.07306 2.66844 2.07311 2.67323 2.07039 2.67271 2.07075 2.67309 2.07061 2.67507 2.07066 2.07082 2.07111 1.87749 1.91727 1.82955 2.00900 1.69002 2.11564 2.07005 2.04686 2.07102 2.10530 2.05731 1.87223 1.87181 1.89870 1.95702 1.95223 1.90894 1.93585 1.80396 1.89727 1.95331 1.94541 1.92253 2.10157 2.10419 2.07740 2.10419 2.09693 2.08206 2.10393 2.08500 2.09421 2.10318 2.08685 2.09316 2.10486 2.08544 2.09288 2.09785 2.07856 2.10673 2.09507 2.09379 2.09433 2.09343 2.09462 2.09513 2.09403 2.09458 2.09457 2.09812 2.09078 2.09426 2.09107 2.09610 2.09601 2.09173 2.09504 2.09641 -0.78916 -2.98798 0.99615 -1.96680 0.17654 2.43223 -2.37157 1.10997 -0.44721 3.03433 1.73290 -1.06875 -2.77102 1.40668 -0.65626 -1.69762 2.48948 0.44714 -1.49834 1.63601 0.55226 -2.59657 2.70416 -0.44467 -1.68903 1.44915 0.31564 -2.82937 2.47747 -0.66754 3.13058 -0.00108 -0.00388 -3.13554 -3.13177 0.00890 0.00268 -3.13984 3.13722 -0.00476 -0.00099 3.14022 -3.13489 -0.00441 0.00333 3.13381 0.00279 -3.13933 3.13439 -0.00772 -0.00055 3.13712 3.14143 -0.00409 -0.00039 -3.14019 -3.14105 0.00233 -0.00415 -3.13896 -3.13445 0.01393 -0.00044 3.13970 -3.14151 -0.00137 -0.00025 3.13759 -3.13791 -0.00007 -0.00075 -3.14089 3.13905 -0.00110 0.00259 -3.13525 3.13739 -0.00045 0.00004 0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00029 0.00002 -0.00013 -0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00013 0.00004 0.00004 0.00011 0.00006 -0.00013 -0.00026 -0.00008 0.00025 0.00001 0.00006 -0.00010 0.00009 0.00007 0.00005 -0.00003 -0.00008 0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00104 0.00096 0.00107 -0.00006 -0.00003 -0.00010 0.00054 -0.00051 0.00043 -0.00063 0.00054 -0.00051 -0.00172 -0.00178 -0.00177 -0.00010 -0.00009 -0.00005 0.00177 0.00174 0.00185 0.00182 0.00176 0.00173 -0.00048 -0.00053 -0.00043 -0.00048 -0.00053 -0.00058 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00007 0.00005 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00007 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00000 -0.00005 0.00008 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00016 0.00016 0.00013 0.00043 0.00041 0.00040 0.00020 0.00013 0.00021 0.00014 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-0.00001 -0.00003 -0.00001 3.27334 3.29088 3.00507 3.24773 2.84537 2.84963 1.92630 1.92447 2.85038 2.08767 2.09140 2.85741 2.08238 2.08920 2.67929 2.67906 2.67895 2.68418 2.66870 2.07221 2.67078 2.07338 2.66917 2.07306 2.66842 2.07311 2.67324 2.07039 2.67268 2.07075 2.67307 2.07061 2.67509 2.07066 2.07082 2.07111 1.87737 1.91728 1.82963 2.00912 1.69002 2.11553 2.06976 2.04678 2.07123 2.10539 2.05735 1.87214 1.87192 1.89878 1.95707 1.95217 1.90887 1.93586 1.80397 1.89728 1.95328 1.94543 1.92249 2.10155 2.10421 2.07740 2.10416 2.09696 2.08206 2.10393 2.08500 2.09421 2.10319 2.08685 2.09314 2.10486 2.08546 2.09286 2.09784 2.07855 2.10674 2.09508 2.09379 2.09432 2.09342 2.09461 2.09515 2.09403 2.09457 2.09459 2.09813 2.09080 2.09424 2.09107 2.09610 2.09602 2.09173 2.09505 2.09640 -0.78796 -2.98685 0.99735 -1.96643 0.17692 2.43254 -2.37083 1.10958 -0.44657 3.03384 1.73363 -1.06915 -2.77288 1.40476 -0.65820 -1.69752 2.48961 0.44730 -1.49637 1.63796 0.55433 -2.59452 2.70612 -0.44273 -1.68958 1.44859 0.31509 -2.82993 2.47687 -0.66815 3.13054 -0.00109 -0.00390 -3.13553 -3.13175 0.00890 0.00268 -3.13985 3.13720 -0.00478 -0.00099 3.14021 -3.13487 -0.00430 0.00334 3.13390 0.00282 -3.13930 3.13440 -0.00773 -0.00057 3.13712 3.14142 -0.00409 -0.00037 -3.14019 -3.14103 0.00234 -0.00415 -3.13895 -3.13453 0.01385 -0.00046 3.13970 -3.14152 -0.00136 -0.00021 3.13761 -3.13789 -0.00007 -0.00076 -3.14092 3.13906 -0.00110 0.00257 -3.13525 3.13736 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.008445 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.600409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 4 5 6 7 32 33 8 20 21 9 22 23 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 34 35 1.732 1.7413 1.5902 1.7187 1.5057 1.508 1.0194 1.0184 1.5084 1.1047 1.1067 1.5121 1.1019 1.1056 1.4178 1.4177 1.4176 1.4204 1.4122 1.0966 1.4133 1.0972 1.4125 1.097 1.4121 1.097 1.4146 1.0956 1.4143 1.0958 1.4145 1.0957 1.4156 1.0957 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 3 3 4 1 1 1 1 32 2 2 2 8 8 20 3 3 3 9 9 22 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 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 3 4 5 4 5 5 6 7 32 33 33 8 20 21 20 21 21 9 22 23 22 23 23 10 12 12 11 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 34 34 17 35 35 107.5722 109.8515 104.8255 115.1075 96.8308 121.2174 118.6052 117.2765 118.661 120.625 117.875 107.2706 107.2467 108.7875 112.1292 111.8547 109.3743 110.9158 103.3592 108.7057 111.9165 111.4635 110.1527 120.4111 120.5612 119.0264 120.5611 120.1453 119.2933 120.5466 119.4616 119.9894 120.5035 119.5675 119.929 120.5996 119.4871 119.9133 120.1977 119.0926 120.7066 120.0384 119.9651 119.9965 119.9446 120.0127 120.0423 119.979 120.0106 120.0103 120.2134 119.7929 119.9925 119.8097 120.0977 120.0925 119.8472 120.0367 120.1157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 2 2 20 20 21 21 3 3 22 22 23 23 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 6 6 7 7 7 32 33 32 33 32 33 8 20 21 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 -45.2157 -171.1985 57.0754 -112.6893 10.115 139.3566 -135.8808 63.5966 -25.623 173.8543 99.2879 -61.2348 -158.7677 80.5968 -37.6008 -97.2667 142.6368 25.6193 -85.8486 93.7366 31.6422 -148.7726 154.9371 -25.4778 -96.7742 83.03 18.0848 -162.111 141.9486 -38.2472 179.3692 -0.0617 -0.2223 -179.6532 -179.4372 0.5098 0.1537 -179.8993 179.7493 -0.2726 -0.0566 179.9215 -179.616 -0.2526 0.1907 179.554 0.1596 -179.8703 179.5875 -0.4424 -0.0312 179.7438 179.9907 -0.2342 -0.0224 -179.9195 -179.9692 0.1337 -0.2377 -179.8491 -179.5906 0.798 -0.0254 179.8917 -179.9954 -0.0783 -0.0141 179.7709 -179.7891 -0.0041 -0.0428 -179.9599 179.8544 -0.0628 0.1485 -179.6363 179.7592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.12846099999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1,19.4/rA:35P4OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626993 0.000000 1.626852 2.538565 0.000000 1.507260 2.589028 2.599455 0.000000 1.654427 2.647191 2.625793 2.683527 0.000000 2.642557 1.417802 2.980500 3.902046 3.181992 0.000000 2.622673 3.103532 1.417677 3.104014 3.963123 3.556919 0.000000 3.925906 2.377071 4.350543 4.945477 4.525909 1.500542 4.637156 0.000000 3.915394 4.409300 2.376960 4.493665 4.972418 4.522794 1.500523 5.581837 0.000000 4.716515 3.207182 4.846052 5.583319 5.612759 2.500232 4.726282 1.390516 5.521642 0.000000 4.708787 4.834234 3.207032 5.538186 5.641433 4.543342 2.500167 5.412385 1.390433 5.181286 0.000000 4.716799 3.207509 5.433237 5.669686 4.990411 2.500359 5.892676 1.390489 6.897685 2.416124 6.753878 0.000000 4.709063 5.517974 3.207328 5.033399 5.641830 5.776009 2.500249 6.914526 1.390485 6.895209 2.416114 8.201747 0.000000 6.003296 4.430390 6.227271 6.761079 6.862300 3.781993 6.043469 2.408291 6.811313 1.394822 6.391154 2.789848 8.181207 0.000000 5.999100 6.200694 4.430407 6.815174 6.794750 5.818539 3.782043 6.650317 2.408333 6.354653 1.394928 7.970119 2.789968 7.482061 0.000000 6.003472 4.430565 6.694310 6.832524 6.363349 3.782011 6.993424 2.408173 7.967545 2.789673 7.721023 1.394820 9.308865 2.415952 8.894961 0.000000 5.999190 6.747227 4.430472 6.411627 6.794943 6.824495 3.781959 7.920942 2.408176 7.815230 2.789687 9.228980 1.394883 9.058941 2.416018 10.303323 0.000000 6.552660 4.929511 7.031555 7.312109 7.182333 4.281279 7.057423 2.780737 7.930235 2.415772 7.564978 2.416089 9.299755 1.394641 8.680316 1.395016 10.227511 0.000000 6.549561 7.037408 4.929454 7.187788 7.303390 6.842517 4.281304 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10.156379 5.017258 9.720574 2.516759 12.392615 4.348612 12.036965 0.000000 2.381960 3.575006 2.613723 3.497760 1.019365 3.878390 3.840117 5.120388 3.977555 6.359152 4.690567 5.370467 4.099820 7.553537 5.397409 6.741468 4.888341 7.720119 5.485597 4.340381 3.184042 4.545936 4.386874 6.539901 5.055793 4.709416 4.030129 8.501826 6.183536 7.187891 5.380333 0.000000 2.403005 3.074499 3.570204 3.293106 1.018392 3.604103 4.843796 4.454555 5.231783 5.739998 6.189206 4.409640 5.125271 6.745028 6.933790 5.655065 5.999305 6.711348 6.850866 4.431365 3.057874 5.623235 5.054302 6.130930 6.595297 3.690896 4.692017 7.738630 7.801185 5.990727 6.277740 1.745552 0.000000 7.719268 6.057322 8.602918 8.497185 7.947210 5.445090 9.706394 3.936774 11.014916 3.441842 11.966680 3.441445 11.458312 2.180991 13.215798 2.180870 12.754575 1.095832 13.581176 5.952118 5.949537 9.810400 9.525501 4.347723 11.828552 4.347307 10.886571 2.511888 13.991875 2.512017 13.211188 8.763138 7.686306 0.000000 6.947157 8.616424 6.145841 6.755221 6.981170 9.275273 5.446920 10.739983 3.934856 11.608713 3.441544 11.403830 3.444251 12.973705 2.180214 12.790985 2.182188 13.521165 1.095983 9.155239 8.941931 5.948983 5.941130 11.305372 4.347669 10.930391 4.356452 13.690111 2.511534 13.381492 2.513244 6.320051 7.670200 14.600187 0.000000 1.1814093 0.1186886 0.1160029 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9337 LenP2D= 28991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.10D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1163.03278761706 -1162.95167252121 0.081115095849 -1163.32389327949 -0.372220758282 -1162.30641987086 1.017473408633 -1163.49419803458 -1.187778163722 -1163.56162163832 -0.067423603738 -1163.56251027392 -0.000888635601 -1163.56263675565 -0.000126481736 -1163.56267347708 -0.000036721431 -1163.56283077171 -0.000157294631 -1163.56282929262 0.000001479093 -1163.56283144916 -0.000002156543 -1163.56283147493 -0.000000025764 -1163.56283153955 -0.000000064624 -1163.56283154107 -0.000000001518 -1163.56283154135 -0.000000000277 -1163.56283154136 -0.000000000015 -1163.56283154 17 1.160231288629e+03 -5.759675198685e+03 1.921007908502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 983040000 MDV= 629997026 LenX= 629997026 LenY= 629943685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04055164e-01 7.03212759e-01 -1.26691709e+00 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 15 8 8 8 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 1 1 1 1 1 0.000588877 -0.008804906 -0.000574223 0.037382551 0.004192423 0.023185898 -0.030023047 0.010440179 -0.049595333 -0.008965337 -0.046768949 0.070735849 0.002048259 -0.028236878 -0.040001022 0.012468773 0.024270371 -0.022991339 -0.014309243 0.017101294 0.025221225 -0.018800705 -0.011764829 -0.006572347 0.018249754 -0.013094173 0.007224081 -0.003708866 0.009379731 0.006310414 0.004327623 0.010209226 -0.004583691 0.009933535 -0.005546712 -0.004988595 -0.010739579 -0.006563340 0.002983862 -0.002112869 0.010198550 0.007626642 0.003183041 0.010945617 -0.005794750 0.011095195 -0.004465454 -0.003625097 -0.011493014 -0.004614672 0.001214559 0.010373173 0.006376926 0.003409229 -0.009609311 0.007149306 -0.004157621 -0.007812931 0.004861828 -0.000946602 0.000625185 -0.003336550 -0.007901621 0.007186127 0.005203721 0.002490418 -0.001504346 -0.004605312 0.006307700 -0.006838179 0.000814337 0.001217427 0.007150491 0.000961840 0.000042022 -0.001180380 -0.005573251 -0.003766755 0.000912205 -0.005983042 0.003129938 -0.000398295 0.005451108 0.003688706 0.000961430 0.006051902 -0.002832280 0.006086578 -0.001777717 -0.001903326 -0.006244519 -0.001912523 0.000795246 -0.010580692 0.006375970 -0.005691069 0.011389387 0.005590458 0.000604920 0.005455580 0.003565016 0.001753110 -0.005096454 0.003908501 -0.002015572 0.070735849 0.014261530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.61002911547 -1163.61006064592 -0.000031530452 -1163.61005949149 0.000001154433 -1163.61006082053 -0.000001329036 -1163.61006084440 -0.000000023876 -1163.61006085197 -0.000000007564 -1163.61006085262 -0.000000000649 -1163.61006085264 -0.000000000024 -1163.61006085265 -0.000000000012 -1163.61006085 9 1.158388387759e+03 -5.646347170548e+03 1.865912264049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 983040000 MDV= 629997026 LenX= 629997026 LenY= 629943685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.506396 -18.790158 -18.785639 -18.738269 -14.013566 -9.958596 -9.957041 -9.920444 -9.917209 -9.912413 -9.912310 -9.911650 -9.911041 -9.910887 -9.910760 -9.910670 -9.910270 -9.908240 -9.904139 -6.475498 -4.692446 -4.691340 -4.691089 -0.961930 -0.922878 -0.873362 -0.813265 -0.781916 -0.779451 -0.704349 -0.700052 -0.679436 -0.676619 -0.630935 -0.619986 -0.556432 -0.551461 -0.549031 -0.532347 -0.523216 -0.490929 -0.466074 -0.463400 -0.457997 -0.447823 -0.426668 -0.420864 -0.415608 -0.412976 -0.388295 -0.380158 -0.379649 -0.377486 -0.374788 -0.370554 -0.353440 -0.329546 -0.327810 -0.320142 -0.314566 -0.306877 -0.305334 -0.300045 -0.289913 -0.262191 -0.255309 -0.251918 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 P 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74223 1.22735 0.95358 1.02786 1.03474 0.22413 1.82873 1.82981 1.83078 0.16554 0.16530 0.16530 0.54596 0.55863 0.57342 0.28167 0.22161 0.22241 1.13252 0.85925 0.94502 0.96480 1.01561 1.12992 1.23072 0.35158 0.39912 0.46547 1.13247 0.85933 0.93899 0.96319 1.10809 1.10222 1.17429 0.39092 0.41853 0.44413 1.13272 0.85906 0.96505 1.01019 1.14255 1.06149 1.11067 0.46386 0.42306 0.43941 1.15911 0.83145 0.80481 0.81564 1.10143 1.10164 0.94209 0.45045 0.45305 0.29774 1.17441 0.81407 0.74250 0.71701 0.86049 0.79666 0.93226 0.08126 0.11290 0.19728 1.17442 0.81410 0.74182 0.72347 0.78521 0.97480 0.82477 0.06331 0.25910 0.12968 1.17439 0.81400 0.75832 0.37803 0.88901 0.80526 0.89313 -0.17696 0.11278 -0.14561 1.17440 0.81404 0.75976 0.36677 0.87439 0.91684 0.79578 -0.10671 -0.22225 0.15024 1.17442 0.81406 0.75595 0.54570 0.91847 0.79267 0.89320 0.08465 0.23611 0.14754 1.17442 0.81407 0.75487 0.54457 0.89280 0.93104 0.78102 0.09919 0.18667 0.21548 1.17441 0.81405 0.75465 0.55037 0.91651 0.78745 0.90104 0.08498 0.21911 0.19246 1.17441 0.81403 0.75494 0.57076 0.89982 0.92890 0.77780 0.10117 0.12416 0.21970 1.17442 0.81416 0.75660 0.51633 0.91203 0.78922 0.90214 0.01895 0.19884 0.14054 1.17442 0.81417 0.75614 0.51819 0.89368 0.92377 0.78629 0.08249 0.05429 0.22134 1.17442 0.81416 0.75655 0.51553 0.91319 0.79325 0.89741 0.03247 0.22352 0.10181 1.17442 0.81415 0.75624 0.52250 0.88865 0.93485 0.77954 0.03163 0.13234 0.19657 1.17443 0.81417 0.75733 0.52897 0.93288 0.78408 0.88125 0.14909 0.18729 0.02106 1.17443 0.81417 0.75711 0.52807 0.90594 0.90980 0.78235 0.15993 -0.02066 0.22073 0.51394 0.25995 0.51131 0.26308 0.51498 0.26032 0.50896 0.23983 0.51522 0.24816 0.51574 0.25214 0.51611 0.25583 0.50891 0.20327 0.51578 0.25582 0.51599 0.25672 0.51591 0.25706 0.51565 0.25438 0.47984 0.14617 0.48425 0.15730 0.51570 0.25404 0.51584 0.25470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P O O O 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 H H H H H 1.400954 -0.494006 -0.532170 -0.608058 -0.957413 -0.428860 -0.490681 0.497649 0.476730 -0.362754 -0.394129 -0.395040 -0.365684 -0.223219 -0.224775 -0.222314 -0.230890 -0.230557 -0.231880 0.226103 0.225610 0.224704 0.251212 0.236621 0.232122 0.228056 0.287820 0.228396 0.227290 0.227027 0.229970 0.373990 0.358450 0.230264 0.229463 0.00000 1.37926956e-01 9.04532933e-01 -1.25940551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3506 2.2991 -3.2011 3.9567 -98.5687 -119.4253 -113.0002 -2.7087 3.3256 12.0860 11.7627 -9.0939 -2.6688 -2.7087 3.3256 12.0860 33.6853 21.7085 -7.5623 -24.8195 -9.3937 -21.7900 24.7228 1.7234 -12.3569 20.2154 -9746.9822 -766.9178 -571.4453 -61.2578 175.3238 -18.4087 -22.2528 -165.2148 -9.4472 -1943.7507 -1911.1349 -224.1771 56.1218 -46.2393 9.3838 0 -1163.6100609 5.261E-9 1.377E-5 8.7452713,-6.7610927,-1.9841786,-2.0138458,2.4725253,8.9856632 C01 [X(C14H16N1O3P1)] 0.137927 0.9045329 -1.2594055 @ -0.000037157 -0.000077997 -0.000005728 0.000052565 -0.000011688 0.000009401 -0.000022379 0.000044807 -0.000015670 0.000017535 0.000028779 -0.000037652 -0.000000144 0.000003488 0.000046202 -0.000018930 0.000017960 0.000009876 0.000003251 -0.000000806 0.000007941 0.000004483 0.000001337 0.000001272 -0.000001460 -0.000011988 0.000001514 -0.000005611 -0.000002582 -0.000001134 0.000000129 -0.000002830 0.000000378 -0.000003074 0.000007911 0.000003006 0.000003642 0.000004818 -0.000007008 0.000000187 -0.000001441 0.000000919 -0.000002392 -0.000004580 0.000001002 0.000000331 0.000005057 0.000002307 0.000002780 -0.000004005 -0.000002240 0.000001045 0.000003319 0.000002059 0.000000705 0.000002091 -0.000002915 -0.000000512 -0.000000484 -0.000000110 0.000004426 0.000002657 0.000002140 -0.000002571 -0.000002680 0.000001260 0.000001085 -0.000005019 0.000000283 0.000001256 -0.000001799 0.000004641 -0.000001952 -0.000001940 0.000004557 0.000003330 0.000004932 -0.000000143 -0.000001220 -0.000003289 -0.000002881 -0.000002198 -0.000001012 0.000003448 0.000000228 -0.000001691 0.000002115 0.000000237 0.000006595 -0.000000027 0.000000618 -0.000001497 -0.000006361 0.000004860 0.000004140 -0.000010522 -0.000003633 -0.000000465 -0.000010752 -0.000001093 0.000002730 0.000001833 0.000001631 -0.000002828 -0.000003008 261.12846099999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1,19.4/rA:35P4OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000227052 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.12846099999985 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1,19.4/rA:35P4OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25073.inp" -scrdir="/scratch/" chk=000227052-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227052 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 31 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000043 0.077974 0.029282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.4363971385 230 532 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.12846099999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1,19.4/rA:35P4OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.732011 0.000000 1.741318 2.802348 0.000000 1.590239 2.720177 2.812653 0.000000 1.718723 2.734463 2.588074 2.883750 0.000000 2.786443 1.505722 3.206829 4.104916 3.238538 0.000000 2.777212 3.868321 1.507962 3.118395 3.890036 4.448599 0.000000 4.026620 2.427113 4.691585 5.128850 4.377075 1.508353 5.872940 0.000000 3.611349 5.049094 2.487633 3.710076 4.306171 5.678973 1.512072 7.142487 0.000000 4.934541 3.233153 5.489407 5.824318 5.604087 2.539766 6.439483 1.417814 7.838238 0.000000 4.796255 6.159741 3.399941 5.093979 5.234034 6.544758 2.544782 8.044157 1.417645 8.750912 0.000000 4.721758 3.308869 5.590209 5.816835 4.621237 2.541576 6.906688 1.417710 8.040577 2.443502 8.937587 0.000000 3.779808 5.402064 3.272789 3.399497 4.366570 6.296693 2.541868 7.690560 1.420404 8.449751 2.449025 8.463330 0.000000 6.194622 4.468380 6.874138 6.988894 6.757325 3.839285 7.832780 2.457608 9.226242 1.412224 10.158831 2.823554 9.784655 0.000000 5.841935 7.343373 4.622915 5.989628 6.058842 7.785690 3.844655 9.288842 2.457875 10.068957 1.413310 10.091396 2.830083 11.469656 0.000000 6.027120 4.524573 6.955625 6.983770 5.966875 3.841104 8.222449 2.458366 9.399655 2.824744 10.320792 1.412455 9.797183 2.447763 11.489853 0.000000 5.037333 6.717380 4.526593 4.631881 5.323295 7.575186 3.839660 8.981359 2.455442 9.805694 2.824330 9.670683 1.412076 11.137009 2.448896 11.018871 0.000000 6.663267 5.000350 7.511473 7.504054 6.913446 4.349261 8.629963 2.840942 9.931877 2.448585 10.873777 2.447989 10.396868 1.414611 12.122039 1.414538 11.693348 0.000000 5.943980 7.585605 5.084782 5.800082 6.098821 8.241570 4.350940 9.710724 2.838879 10.545778 2.448128 10.425659 2.451456 11.917081 1.414335 11.811337 1.415587 12.499583 0.000000 3.160709 2.115191 3.032635 4.438435 3.866997 1.104743 4.067198 2.179678 5.411201 2.719015 6.159393 3.416434 6.235982 4.106894 7.482732 4.599611 7.542957 4.876072 8.093462 0.000000 2.851147 2.136679 3.147502 4.359463 2.701068 1.106721 4.576431 2.177793 5.603771 3.432910 6.349338 2.693917 6.210443 4.610430 7.497848 4.089519 7.377128 4.873492 7.956194 1.804572 0.000000 3.569190 4.325814 2.063035 4.089604 4.640805 4.611795 1.101945 6.009101 2.178185 6.438809 2.674771 7.147863 3.449056 7.841708 4.077816 8.435067 4.620295 8.740269 4.872861 3.982065 4.788259 0.000000 2.765446 3.709996 2.136706 2.618132 4.211151 4.568292 1.105551 5.858764 2.175307 6.280459 3.388620 6.941674 2.738394 7.624718 4.575600 8.179645 4.114784 8.480509 4.865827 4.244486 4.908747 1.809961 0.000000 4.895448 3.292135 5.227869 5.692224 5.834962 2.742602 5.965918 2.177620 7.433415 1.096572 8.320688 3.436807 8.130274 2.178293 9.683169 3.921300 9.517620 3.442170 10.221666 2.520451 3.763894 5.849602 5.748515 0.000000 5.135824 6.280406 3.519435 5.655819 5.596681 6.439874 2.749950 7.924467 2.179122 8.559253 1.097187 8.880706 3.442882 9.969594 2.179129 10.247679 3.921517 10.739457 3.442103 5.904630 6.254972 2.437035 3.696331 8.076296 0.000000 4.510684 3.426926 5.415766 5.683446 4.026313 2.746262 6.833432 2.178170 7.809804 3.437420 8.666927 1.097017 8.158187 3.920570 9.725541 2.178049 9.271642 3.441666 10.002150 3.735379 2.473461 7.165753 6.972651 4.342458 8.671130 0.000000 3.288464 4.875500 3.285559 2.527181 4.053791 5.971651 2.735517 7.261949 2.176318 7.992138 3.439022 8.000762 1.097043 9.269781 3.927057 9.278150 2.186216 9.853480 3.449777 6.032979 5.988818 3.780644 2.559053 7.713029 4.343174 7.732604 0.000000 6.992013 5.267492 7.598357 7.677360 7.705325 4.715571 8.421090 3.448529 9.865571 2.177231 10.793980 3.919157 10.457394 1.095605 12.138341 3.441092 11.837664 2.179716 12.617526 4.812764 5.565257 8.354198 8.140187 2.507571 10.564867 5.016173 9.934651 0.000000 6.791481 8.235130 5.459572 7.042605 6.918857 8.547058 4.722147 10.055292 3.449343 10.830625 2.178877 10.856522 3.925869 12.236432 1.095795 12.259757 3.442676 12.896086 2.180118 8.180598 8.208301 4.769878 5.516234 10.429427 2.508838 10.477533 5.022842 12.897603 0.000000 6.727530 5.352570 7.729030 7.670000 6.443099 4.718144 9.057003 3.449490 10.152347 3.920461 11.063458 2.178024 10.478674 3.441305 12.172215 1.095721 11.640111 2.179896 12.439906 5.547842 4.787526 9.324426 9.046912 5.017019 11.027070 2.507563 9.949200 4.347387 12.936732 0.000000 5.531007 7.225218 5.315267 4.898917 5.745919 8.205429 4.715702 9.547560 3.446762 10.394042 3.920072 10.155030 2.175363 11.679260 3.442095 11.467549 1.095748 12.174146 2.180672 8.279337 8.012827 5.580210 4.829629 10.156378 5.017258 9.720574 2.516759 12.392615 4.348613 12.036965 0.000000 2.381959 3.575006 2.613723 3.497759 1.019364 3.878390 3.840116 5.120388 3.977555 6.359152 4.690568 5.370466 4.099820 7.553537 5.397409 6.741468 4.888341 7.720120 5.485597 4.340381 3.184042 4.545936 4.386874 6.539900 5.055793 4.709417 4.030129 8.501826 6.183536 7.187891 5.380332 0.000000 2.403005 3.074500 3.570204 3.293106 1.018393 3.604104 4.843796 4.454556 5.231783 5.739998 6.189207 4.409639 5.125272 6.745028 6.933790 5.655066 5.999306 6.711349 6.850866 4.431365 3.057874 5.623235 5.054302 6.130930 6.595297 3.690896 4.692018 7.738631 7.801185 5.990727 6.277740 1.745552 0.000000 7.719268 6.057322 8.602918 8.497185 7.947210 5.445089 9.706393 3.936774 11.014916 3.441842 11.966681 3.441445 11.458313 2.180991 13.215798 2.180870 12.754575 1.095831 13.581176 5.952118 5.949536 9.810400 9.525501 4.347724 11.828551 4.347306 10.886572 2.511889 13.991875 2.512017 13.211187 8.763138 7.686306 0.000000 6.947158 8.616424 6.145841 6.755221 6.981170 9.275274 5.446920 10.739984 3.934856 11.608714 3.441544 11.403830 3.444252 12.973705 2.180214 12.790986 2.182188 13.521166 1.095983 9.155240 8.941932 5.948984 5.941130 11.305372 4.347670 10.930392 4.356453 13.690112 2.511534 13.381493 2.513244 6.320051 7.670201 14.600187 0.000000 C14H16NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.12846099999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1,19.4/rA:35P4OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1814092 0.1186886 0.1160029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9337 LenP2D= 28991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.10D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1163.10312679727 -1162.86643595856 0.236690838708 -1163.21185447590 -0.345418517335 -1162.62104024644 0.590814229462 -1163.59235876681 -0.971318520377 -1163.60504180288 -0.012683036070 -1163.60950438249 -0.004462579604 -1163.60988450045 -0.000380117961 -1163.60993097152 -0.000046471067 -1163.60993936170 -0.000008390189 -1163.60997106142 -0.000031699720 -1163.60996336249 0.000007698939 -1163.60997188445 -0.000008521969 -1163.60997206616 -0.000000181706 -1163.60997214057 -0.000000074407 -1163.60997214467 -0.000000004100 -1163.60997214485 -0.000000000184 -1163.60997214490 -0.000000000050 -1163.60997214491 -0.000000000013 -1163.60997214 19 1.158388770106e+03 -5.646347518785e+03 1.865912379396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036496. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.39D+02 7.31D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.11D+02 1.70D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.63D-01 7.50D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.41D-05 7.86D-04. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.47D-08 1.02D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.47D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.49D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.889 4.761 158.129 15.813 4.213 132.450 427.950 14.500 314.919 36.232 -2.934 269.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315.700S Mon Jan 8 11:01:53 2018 -76.50638 -18.79015 -18.78564 -18.73824 -14.01355 -9.95859 -9.95704 -9.92044 -9.91722 -9.91241 -9.91230 -9.91165 -9.91104 -9.91089 -9.91076 -9.91067 -9.91028 -9.90825 -9.90415 -6.47549 -4.69244 -4.69133 -4.69108 -0.96193 -0.92288 -0.87335 -0.81326 -0.78191 -0.77945 -0.70435 -0.70006 -0.67943 -0.67663 -0.63094 -0.61999 -0.55643 -0.55146 -0.54904 -0.53234 -0.52322 -0.49092 -0.46607 -0.46340 -0.45799 -0.44782 -0.42666 -0.42087 -0.41561 -0.41298 -0.38829 -0.38015 -0.37966 -0.37749 -0.37479 -0.37055 -0.35344 -0.32955 -0.32781 -0.32014 -0.31457 -0.30688 -0.30533 -0.30004 -0.28991 -0.26218 -0.25530 -0.25191 -0.23580 -0.23077 -0.22912 -0.22858 -0.22586 -0.22322 -0.06278 -0.05032 -0.04217 -0.04074 -0.02373 0.01253 0.04115 0.05955 0.07816 0.08525 0.09015 0.09419 0.10074 0.10495 0.11527 0.12149 0.12718 0.12885 0.13319 0.13596 0.13783 0.14310 0.14836 0.15270 0.16372 0.16779 0.17058 0.17575 0.18579 0.19171 0.21726 0.22211 0.22903 0.23445 0.25943 0.26296 0.26782 0.27459 0.27878 0.28426 0.29637 0.29791 0.30601 0.31900 0.32471 0.32853 0.33739 0.34380 0.35120 0.35319 0.36066 0.36344 0.36447 0.36522 0.36989 0.37283 0.38157 0.39597 0.39912 0.40177 0.40444 0.40595 0.41474 0.42074 0.42775 0.43223 0.43744 0.44039 0.45020 0.45443 0.47627 0.48255 0.48662 0.49328 0.50149 0.50904 0.53266 0.55005 0.55973 0.59661 0.60489 0.60946 0.61718 0.62059 0.62375 0.63314 0.65736 0.66268 0.68769 0.70118 0.71778 0.72621 0.74053 0.75904 0.77543 0.80147 0.83003 0.83397 0.84635 0.87579 0.90314 0.90699 0.90972 0.91217 0.92215 0.92958 0.93988 0.94811 0.97466 0.98637 0.99584 1.01638 1.02948 1.03729 1.06252 1.07688 1.10849 1.11194 1.11881 1.13499 1.16312 1.18959 1.20356 1.22858 1.25790 1.29598 1.30344 1.34112 1.35359 1.47477 1.48745 1.50785 1.59721 1.75313 4.64362 4.65442 4.74923 6.21055 22.28808 22.30114 22.51572 22.51952 22.54813 22.55077 22.58901 22.60023 22.64791 22.65669 22.66420 22.67095 22.77130 22.77406 31.41779 41.45313 41.48574 41.54170 166.56608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P O O O 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 H H H H H 1.401804 -0.493967 -0.532370 -0.608357 -0.957683 -0.429146 -0.490458 0.497757 0.476749 -0.362758 -0.394082 -0.395162 -0.365859 -0.223159 -0.224736 -0.222301 -0.230825 -0.230613 -0.231946 0.226158 0.225650 0.224692 0.251095 0.236626 0.232101 0.228077 0.287881 0.228369 0.227270 0.227014 0.229931 0.373981 0.358461 0.230306 0.229497 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 P O O O N C C C C C C C C C C C C C C 1.401804 -0.493967 -0.532370 -0.608357 -0.225242 0.022662 -0.014670 0.497757 0.476749 -0.126131 -0.161980 -0.167085 -0.077977 0.005210 0.002534 0.004713 -0.000894 -0.000307 -0.002449 0.00000 9.07849625e-02 2.65063971e-01 -1.53123798e+00 2.79888555e+02 4.76123006e+00 1.58129319e+02 1.58133389e+01 4.21324622e+00 1.32449632e+02 -14.7945 -9.8739 -6.3716 -0.0015 -0.0014 -0.0014 4.5601 13.6118 17.7672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6010 12.3285 17.6348 26.4904 38.6763 61.5015 81.3534 116.5006 139.9416 156.6177 178.4821 230.8760 255.3170 281.8661 324.7437 330.5956 346.9540 364.3528 385.6378 402.6384 404.4889 434.9071 480.4457 494.3496 496.9613 570.8536 573.6437 616.0950 617.1263 624.8626 686.4189 702.7622 706.9731 762.5235 767.2905 812.0522 822.2515 829.6232 852.4860 861.9441 883.6046 894.5567 930.0275 936.7685 961.3272 965.9426 972.2899 976.6278 985.6791 989.6968 991.1114 997.3273 1004.5735 1026.0492 1026.6687 1056.5569 1087.6531 1091.5078 1172.8238 1173.1180 1185.2552 1190.3375 1193.8315 1222.8252 1228.4277 1229.1321 1323.8464 1331.3325 1343.9776 1352.4970 1385.3674 1387.1827 1440.6915 1442.1151 1464.8334 1478.4358 1484.5870 1485.7906 1556.2607 1593.4995 1596.5148 1614.4921 1616.0364 2994.5086 3017.2582 3063.0286 3096.0637 3119.4152 3120.1982 3124.0633 3125.3123 3134.2719 3136.5854 3147.1776 3149.2273 3163.0541 3165.2962 3541.5415 3691.9048 4.4633 4.3704 5.1692 5.4896 4.2274 5.1691 5.5957 4.9618 3.9421 4.5515 3.9598 5.2969 3.4954 3.5005 2.2812 2.2129 5.7872 5.8156 1.9069 2.7910 2.8326 3.9353 2.4100 2.5564 2.7002 6.0784 4.9088 6.1028 6.3174 5.4823 5.6266 1.6492 1.7565 2.1208 2.3419 3.4756 3.7455 5.5361 1.2490 1.2679 7.1857 6.3798 1.5685 1.5007 1.6160 1.5078 1.6504 1.3948 1.4600 4.7097 5.7752 1.3434 1.3374 2.1747 2.2174 8.5882 1.5022 1.5663 1.0544 1.0547 1.1094 1.1223 1.0884 2.5318 2.6092 1.1859 1.2781 1.2563 1.2609 1.2034 7.9765 8.6265 2.1892 2.1840 1.1264 1.1093 2.2456 2.4370 1.1001 6.0365 6.1465 5.9784 6.2336 1.0576 1.0604 1.1076 1.1061 1.0860 1.0865 1.0883 1.0870 1.0922 1.0919 1.0962 1.0964 1.1015 1.1017 1.0443 1.1026 0.0002 0.0004 0.0009 0.0023 0.0037 0.0115 0.0218 0.0397 0.0455 0.0658 0.0743 0.1664 0.1342 0.1639 0.1417 0.1425 0.4104 0.4549 0.1671 0.2666 0.2731 0.4386 0.3278 0.3681 0.3929 1.1671 0.9517 1.3648 1.4175 1.2612 1.5620 0.4799 0.5173 0.7265 0.8124 1.3503 1.4920 2.2450 0.5348 0.5550 3.3055 3.0080 0.7994 0.7759 0.8799 0.8289 0.9193 0.7838 0.8357 2.7180 3.3424 0.7873 0.7952 1.3489 1.3770 5.6486 1.0470 1.0995 0.8545 0.8552 0.9183 0.9369 0.9140 2.2305 2.3198 1.0556 1.3197 1.3119 1.3419 1.2969 9.0197 9.7803 2.6772 2.6760 1.4241 1.4285 2.9160 3.1698 1.5699 9.0310 9.2305 9.1814 9.5916 5.5877 5.6877 6.1227 6.2471 6.2260 6.2320 6.2583 6.2555 6.3218 6.3290 6.3969 6.4064 6.4932 6.5032 7.7169 8.8550 0.2324 0.2964 1.2172 0.8243 1.0566 0.6260 0.8099 1.7385 9.2341 5.8955 4.3729 4.1088 7.1155 9.3542 2.3781 1.3181 36.1294 27.0566 11.0456 0.0262 0.6777 8.7426 49.4070 144.4029 91.8887 26.7362 8.3605 2.5731 0.1083 4.6978 140.7210 70.3035 60.4133 64.8564 116.4754 10.6809 14.1071 151.6916 0.0380 1.6900 674.5739 101.2714 4.5256 4.1495 5.9787 52.1913 68.3458 0.3314 1.6612 1.7502 0.1267 0.0783 2.0610 2.6980 3.2182 131.8454 6.8381 1.7237 0.0036 0.0663 0.4252 1.4522 0.7473 34.7159 18.3089 2.0826 0.6191 3.8059 18.0964 19.8041 0.7650 0.4330 9.2334 10.0511 11.5873 5.6255 7.8123 4.7434 66.6166 0.7890 0.6092 0.0614 0.1234 28.7544 26.5618 13.9832 8.0996 3.9542 6.5086 2.4110 1.4904 8.2689 14.1974 30.2636 40.6609 33.7020 23.0414 44.1779 46.4869 15 8 8 8 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 1 1 1 1 1 0.01 0.06 0.05 0.00 0.11 0.08 -0.01 0.01 -0.01 -0.01 0.09 0.06 0.08 0.02 0.08 0.00 0.12 0.09 -0.04 0.02 -0.04 0.00 0.03 0.02 -0.02 -0.01 -0.04 0.06 -0.11 0.13 -0.03 -0.05 -0.07 -0.06 0.10 -0.14 0.00 -0.01 -0.01 0.05 -0.20 0.07 -0.02 -0.09 -0.06 -0.06 0.02 -0.20 0.01 -0.04 -0.01 0.00 -0.13 -0.09 0.00 -0.08 -0.03 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