Gaussian 09 GINC-KIMIK2034 CBGUSER 000095899 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.16409999999985 0 1 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12129.inp" -scrdir="/scratch/" chk=000095899.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095899 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 20 20 20 9 20 7 7 5 14 28 13 14 19 17 9 10 13 11 12 21 15 22 15 23 24 16 25 18 26 18 19 27 29 30 31 32 1.3629 1.426 1.2561 1.2561 1.3473 1.4036 1.0133 1.3023 1.3584 1.352 1.4173 1.3949 1.3949 1.4562 1.3951 1.3949 1.0867 1.3948 1.0868 1.3947 1.0862 1.1049 1.3918 1.0861 1.3905 1.0851 1.3905 1.3855 1.0868 1.0858 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 14 4 14 2 2 3 9 9 10 1 1 8 8 8 12 9 9 15 10 10 15 5 5 8 4 4 6 11 11 12 14 14 18 7 7 18 16 16 17 6 6 17 1 1 1 30 30 31 1 4 4 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 20 20 20 20 14 28 28 13 19 3 17 17 10 13 13 8 11 11 12 21 21 15 22 22 15 23 23 8 24 24 6 16 16 12 25 25 18 26 26 18 19 19 17 27 27 17 29 29 30 31 32 31 32 32 117.0026 120.7007 121.716 117.5832 114.3964 116.8564 121.8171 119.0918 119.0911 119.998 120.8824 119.1196 120.8878 119.1238 119.9884 120.0026 121.7896 118.2078 120.0092 120.4117 119.5791 120.0056 120.0201 119.9743 122.5673 119.8841 117.5468 119.2122 117.7286 123.0592 119.9963 120.008 119.9958 118.3973 123.2334 118.3693 121.0351 121.0571 117.9078 119.7336 118.319 121.9473 124.0456 113.5017 122.4527 110.2473 111.1046 108.2443 109.9322 108.616 108.6291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 14 28 5 5 28 28 4 4 19 19 14 14 2 2 3 3 10 10 13 13 9 9 13 13 9 9 10 10 1 1 8 8 8 8 21 21 9 9 22 22 10 10 23 23 4 4 6 6 14 14 26 26 7 7 19 19 7 7 18 18 1 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 9 9 20 20 20 5 5 14 14 14 14 13 13 14 14 19 19 17 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 8 11 30 31 32 13 13 6 16 6 16 8 24 4 16 17 29 18 19 18 19 1 11 1 11 12 21 12 21 5 24 5 24 15 22 15 22 15 23 15 23 12 25 12 25 11 25 11 25 18 26 18 26 17 27 17 27 16 27 16 27 6 29 6 29 90.0018 -90.0648 65.908 -56.2228 -175.4163 179.9994 -0.0177 -179.9921 0.0061 0.0243 -179.9774 179.9898 -0.5096 -179.9978 0.0041 -0.004 -179.9921 0.0051 179.9812 179.9784 -0.0454 179.9248 -0.008 -0.0145 -179.9473 -0.0048 -179.9915 179.9356 -0.0511 179.9621 0.4505 0.0223 -179.4894 -179.9169 -0.0004 0.017 179.9336 0.0085 -179.9892 179.9956 -0.0021 -0.0133 179.977 -179.9306 0.0597 0.0006 -179.9897 179.9983 0.008 179.9986 0.0042 -0.0032 -179.9976 0.002 179.9937 179.9967 -0.0116 179.9751 -0.0164 -0.0018 -179.9933 -179.974 0.0131 0.0029 179.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 159 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8389 LenP2D= 27148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.28D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.01224 0.01461 0.01572 0.01645 0.01772 0.01882 0.01992 0.01994 0.02035 0.02097 0.02156 0.02156 0.02157 0.02161 0.02164 0.02205 0.02210 0.02215 0.02236 0.02281 0.02296 0.02377 0.02672 0.02879 0.03812 0.09769 0.10119 0.10823 0.13247 0.15301 0.15901 0.15996 0.16000 0.16001 0.16006 0.16016 0.16057 0.16155 0.16349 0.16687 0.21785 0.21988 0.22265 0.22377 0.22485 0.22995 0.23969 0.24529 0.24628 0.24965 0.25001 0.25009 0.25346 0.26022 0.32074 0.33510 0.34156 0.34284 0.34498 0.35092 0.35184 0.35191 0.35256 0.35292 0.35330 0.35449 0.35880 0.37663 0.38357 0.42380 0.42674 0.43447 0.43634 0.44764 0.45272 0.45722 0.45956 0.46594 0.46993 0.47200 0.47533 0.49814 0.51217 0.52290 0.54585 0.59482 0.73631 0.79304 0.81034 RFO step: Lambda=-3.74658106D-07. 1 2 3 0.00149084 0.00000244 0.00000000 0.00000085 0.00000006 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 2.65099 2.76984 2.45106 2.44964 2.60545 2.61753 1.95129 2.49902 2.59922 2.55709 2.76422 2.70789 2.68707 2.76240 2.67383 2.65896 2.06815 2.66863 2.06652 2.67487 2.06839 2.08581 2.69913 2.07011 2.64242 2.06167 2.68307 2.67756 2.06564 2.06631 2.09129 2.09148 2.07792 2.06155 2.11774 2.13978 2.02566 2.03899 2.05543 2.16214 2.05897 2.06208 2.06473 2.08559 2.13286 2.01795 2.16005 2.10519 2.11618 2.05632 2.11069 2.08916 2.10812 2.08590 2.08786 2.09758 2.09774 2.11198 2.13429 2.03691 1.98551 2.13974 2.15794 2.10325 2.08295 2.09699 2.05695 2.08870 2.13753 2.09504 2.09644 2.09170 2.07224 2.12798 2.08296 2.13211 2.05117 2.09991 1.94112 1.94053 1.83412 1.91628 1.91538 1.91484 -3.13892 0.00367 1.06705 -1.07426 3.13846 -3.13482 0.00483 -3.14095 0.00178 0.00246 -3.13799 -3.13682 0.00324 -3.13992 0.00052 0.00001 3.14158 -0.00095 3.14037 3.14112 -0.00074 -3.14031 0.00033 0.00300 -3.13956 0.00008 -3.14037 3.13992 -0.00054 -3.12813 0.01491 0.01524 -3.12490 3.14024 -0.00066 -0.00031 -3.14122 -0.00050 3.14146 3.13992 -0.00130 -0.00011 3.14125 3.14080 -0.00103 0.00051 -3.14084 -3.14145 0.00038 3.13971 -0.00112 -0.00063 -3.14146 0.00020 -3.14118 3.14100 -0.00038 -3.14157 -0.00019 0.00029 -3.14151 3.14145 -0.00012 -0.00041 3.14120 0.00009 0.00015 0.00007 0.00006 -0.00002 -0.00009 0.00003 -0.00008 0.00001 0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00016 -0.00005 0.00002 0.00002 -0.00020 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00002 -0.00002 0.00004 0.00002 0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00006 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00003 0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00006 0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00009 0.00004 0.00001 -0.00003 -0.00020 -0.00017 -0.00073 -0.00082 -0.00075 0.00011 0.00005 -0.00006 0.00004 0.00000 0.00010 -0.00060 0.00028 0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 0.00003 0.00008 0.00005 -0.00006 -0.00002 -0.00007 -0.00004 0.00064 -0.00019 0.00065 -0.00018 -0.00004 0.00001 -0.00001 0.00005 0.00006 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00003 0.00000 -0.00002 0.00000 -0.00006 -0.00006 0.00004 0.00005 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00032 0.00014 0.00014 0.00009 -0.00022 0.00007 -0.00002 0.00013 -0.00003 0.00008 0.00008 0.00017 -0.00013 -0.00004 -0.00008 0.00004 0.00000 0.00001 0.00012 0.00001 0.00002 0.00009 0.00004 -0.00007 0.00003 0.00011 0.00011 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00039 -0.00011 0.00012 -0.00001 -0.00057 -0.00004 -0.00004 0.00005 -0.00001 -0.00005 0.00002 0.00003 0.00012 -0.00015 0.00002 0.00002 -0.00028 0.00026 0.00000 -0.00010 0.00010 -0.00003 0.00012 -0.00009 -0.00017 0.00017 0.00000 -0.00022 0.00016 0.00007 0.00003 0.00004 -0.00006 -0.00002 -0.00026 0.00028 -0.00005 -0.00002 0.00007 -0.00003 0.00020 -0.00017 -0.00005 0.00021 -0.00016 -0.00042 0.00003 0.00003 0.00004 0.00001 0.00031 -0.00123 -0.00176 0.00426 0.00448 0.00407 0.00020 0.00034 0.00019 0.00002 0.00006 -0.00011 -0.00166 0.00007 -0.00014 0.00003 0.00001 0.00007 0.00045 0.00044 0.00002 0.00001 -0.00035 0.00016 -0.00059 -0.00008 -0.00009 0.00006 0.00016 0.00031 -0.00084 -0.00248 -0.00110 -0.00274 0.00041 0.00013 -0.00015 -0.00043 0.00001 0.00013 -0.00015 -0.00003 0.00006 0.00021 0.00034 0.00049 0.00001 -0.00015 -0.00011 -0.00027 0.00013 0.00008 -0.00006 -0.00010 0.00005 -0.00002 0.00009 0.00003 -0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00007 -0.00002 -0.00008 0.00015 0.00033 0.00014 0.00014 0.00006 -0.00022 0.00007 -0.00004 0.00010 -0.00002 0.00009 0.00007 0.00016 -0.00011 -0.00001 -0.00006 0.00004 0.00002 0.00000 0.00011 0.00002 0.00003 0.00009 0.00004 -0.00006 0.00003 0.00011 0.00012 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00028 -0.00014 0.00013 0.00001 -0.00062 -0.00004 -0.00005 0.00005 0.00000 -0.00003 -0.00001 0.00005 0.00006 -0.00007 0.00001 0.00002 -0.00026 0.00024 0.00001 -0.00009 0.00008 -0.00003 0.00011 -0.00008 -0.00017 0.00017 0.00000 -0.00023 0.00016 0.00007 0.00002 0.00004 -0.00006 -0.00003 -0.00022 0.00025 -0.00004 -0.00002 0.00006 -0.00002 0.00017 -0.00015 -0.00004 0.00019 -0.00015 -0.00038 0.00005 -0.00006 0.00008 0.00002 0.00029 -0.00143 -0.00193 0.00352 0.00366 0.00332 0.00031 0.00039 0.00013 0.00006 0.00006 -0.00001 -0.00226 0.00035 -0.00008 0.00000 0.00002 0.00008 0.00043 0.00043 -0.00001 -0.00002 -0.00028 0.00020 -0.00051 -0.00003 -0.00015 0.00004 0.00008 0.00028 -0.00021 -0.00267 -0.00045 -0.00291 0.00036 0.00014 -0.00016 -0.00038 0.00007 0.00018 -0.00013 -0.00002 0.00007 0.00019 0.00029 0.00042 -0.00002 -0.00015 -0.00013 -0.00026 0.00006 0.00003 -0.00002 -0.00005 0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00007 -0.00001 -0.00008 2.65114 2.77017 2.45120 2.44978 2.60551 2.61731 1.95136 2.49898 2.59932 2.55706 2.76431 2.70796 2.68723 2.76229 2.67381 2.65891 2.06819 2.66865 2.06653 2.67499 2.06841 2.08584 2.69922 2.07015 2.64236 2.06170 2.68318 2.67767 2.06567 2.06633 2.09132 2.09150 2.07795 2.06127 2.11760 2.13991 2.02567 2.03837 2.05539 2.16209 2.05902 2.06208 2.06470 2.08558 2.13290 2.01801 2.15998 2.10519 2.11620 2.05607 2.11092 2.08917 2.10803 2.08598 2.08784 2.09768 2.09766 2.11182 2.13446 2.03691 1.98527 2.13990 2.15801 2.10327 2.08298 2.09693 2.05692 2.08848 2.13778 2.09500 2.09642 2.09177 2.07222 2.12816 2.08281 2.13207 2.05136 2.09976 1.94073 1.94058 1.83406 1.91636 1.91540 1.91512 -3.14035 0.00174 1.07057 -1.07060 -3.14140 -3.13451 0.00522 -3.14082 0.00184 0.00252 -3.13801 -3.13908 0.00359 -3.13999 0.00052 0.00003 -3.14152 -0.00052 3.14080 3.14111 -0.00077 -3.14059 0.00052 0.00248 -3.13959 -0.00007 -3.14034 3.14000 -0.00026 -3.12834 0.01224 0.01479 -3.12782 3.14060 -0.00053 -0.00047 3.14159 -0.00043 -3.14154 3.13979 -0.00132 -0.00004 3.14144 3.14109 -0.00061 0.00049 -3.14099 -3.14158 0.00012 3.13978 -0.00109 -0.00064 -3.14151 0.00021 -3.14121 3.14106 -0.00037 -3.14158 -0.00015 0.00029 -3.14147 3.14144 -0.00019 -0.00043 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000035 0.005936 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.891931e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 20 20 20 9 20 7 7 5 14 28 13 14 19 17 9 10 13 11 12 21 15 22 15 23 24 16 25 18 26 18 19 27 29 30 31 32 1.4028 1.4657 1.297 1.2963 1.3787 1.3851 1.0326 1.3224 1.3754 1.3532 1.4628 1.433 1.4219 1.4618 1.4149 1.4071 1.0944 1.4122 1.0936 1.4155 1.0945 1.1038 1.4283 1.0955 1.3983 1.091 1.4198 1.4169 1.0931 1.0934 1.1067 1.1068 1.0996 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 14 4 14 2 2 3 9 9 10 1 1 8 8 8 12 9 9 15 10 10 15 5 5 8 4 4 6 11 11 12 14 14 18 7 7 18 16 16 17 6 6 17 1 1 1 30 30 31 1 4 4 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 20 20 20 20 14 28 28 13 19 3 17 17 10 13 13 8 11 11 12 21 21 15 22 22 15 23 23 8 24 24 6 16 16 12 25 25 18 26 26 18 19 19 17 27 27 17 29 29 30 31 32 31 32 32 118.1182 121.3378 122.6005 116.0616 116.8254 117.7673 123.8816 117.9702 118.1482 118.3005 119.4956 122.2038 115.6199 123.7619 120.6183 121.248 117.8185 120.9335 119.7001 120.7865 119.5133 119.6258 120.1823 120.1919 121.0077 122.2861 116.7062 113.7612 122.5981 123.6407 120.5073 119.344 120.1487 117.8545 119.6739 122.4716 120.037 120.1172 119.8459 118.7308 121.9244 119.3448 122.1609 117.5231 120.316 111.2178 111.184 105.0873 109.7946 109.7432 109.7121 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 20 20 9 9 9 14 28 5 5 28 28 4 4 19 19 14 14 2 2 3 3 10 10 13 13 9 9 13 13 9 9 10 10 1 1 8 8 8 8 21 21 9 9 22 22 10 10 23 23 4 4 6 6 14 14 26 26 7 7 19 19 7 7 18 1 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 9 9 20 20 20 5 5 14 14 14 14 13 13 14 14 19 19 17 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 8 11 30 31 32 13 13 6 16 6 16 8 24 4 16 17 29 18 19 18 19 1 11 1 11 12 21 12 21 5 24 5 24 15 22 15 22 15 23 15 23 12 25 12 25 11 25 11 25 18 26 18 26 17 27 17 27 16 27 16 27 6 29 6 -179.8468 0.2102 61.1374 -61.5506 -180.1793 -179.612 0.2767 -179.9633 0.1019 0.1411 -179.7937 -179.7266 0.1855 -179.904 0.03 0.0004 -180.0008 -0.0544 179.9301 179.9728 -0.0427 -179.9263 0.0186 0.1716 -179.8834 0.0047 -179.9302 179.9039 -0.0309 -179.2289 0.8543 0.873 -179.0438 179.9224 -0.0381 -0.0179 180.0216 -0.0285 -180.0074 179.9044 -0.0745 -0.0063 179.9802 179.9547 -0.0588 0.0293 -179.9571 -179.9918 0.0218 179.8923 -0.064 -0.036 -179.9923 0.0112 -179.9765 179.9662 -0.0215 -179.9987 -0.0106 0.0167 -179.9952 179.9919 -0.0069 -0.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.16409999999985 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.001421 0.000000 11.111023 2.195219 0.000000 4.858563 6.286638 6.253501 0.000000 4.145497 6.873279 7.202698 1.347277 0.000000 7.128360 4.722127 4.096102 2.382545 3.616861 0.000000 10.391847 1.256052 1.256087 5.562646 6.350875 3.702337 0.000000 2.399019 9.139219 9.612731 3.606515 2.420400 5.979152 8.719382 0.000000 1.362909 10.495898 10.868535 4.703295 3.677114 7.079132 10.026096 1.394926 0.000000 3.667230 8.867246 9.654549 4.181349 2.838635 6.413503 8.637291 1.394913 2.416047 0.000000 2.377918 11.484873 12.027035 5.975935 4.835616 8.358269 11.117136 2.416063 1.395066 2.789629 0.000000 4.152625 10.018362 10.942328 5.574380 4.233165 7.802464 9.882875 2.416060 2.789826 1.394877 2.415778 0.000000 2.843153 8.168384 8.406474 2.227271 1.302345 4.608519 7.608535 1.456202 2.480238 2.458308 3.755745 3.741231 0.000000 6.250845 4.912025 4.876524 1.403647 2.390899 1.358380 4.159032 4.807045 6.008301 5.110472 7.218063 6.489775 3.534959 0.000000 3.653475 11.269603 12.060413 6.339390 5.057909 8.674225 11.052809 2.789880 2.416210 2.415955 1.394804 1.394748 4.245967 7.423533 0.000000 6.879729 4.135529 4.711148 2.392729 2.740057 2.417607 3.710297 5.031728 6.370012 4.946117 7.414864 6.234390 4.039347 1.391768 7.356998 0.000000 8.976840 2.305994 2.306015 4.145598 4.958890 2.417661 1.417324 7.348066 8.635949 7.349181 9.756026 8.637762 6.203395 2.742098 9.756807 2.405162 0.000000 8.267747 2.746504 3.574108 3.660983 4.130470 2.795363 2.444233 6.401569 7.751553 6.215322 8.765915 7.442150 5.428955 2.389839 8.630799 1.390518 1.390464 0.000000 8.426445 3.569589 2.744266 3.599454 4.700094 1.352010 2.440211 7.114472 8.290552 7.378511 9.522443 8.739866 5.810410 2.309213 9.721226 2.728665 1.385523 2.378336 0.000000 1.425959 11.363147 11.353771 5.217888 4.673619 7.352669 10.698681 3.237402 2.378162 4.470355 3.214858 4.966159 3.452014 6.588077 4.454107 7.311581 9.292822 8.672127 8.660357 0.000000 4.566872 7.895155 8.819191 3.853839 2.543973 5.874765 7.748862 2.173442 3.412571 1.086713 3.875957 2.135323 2.698624 4.525366 3.388311 4.121195 6.517840 5.307198 6.701375 5.305858 0.000000 2.620791 12.526913 12.999631 6.861821 5.797021 9.238333 12.122622 3.403689 2.159203 3.876359 1.086751 3.397778 4.636586 8.154600 2.150113 8.433567 10.747010 9.797272 10.444592 3.292206 4.962598 0.000000 5.238783 10.038476 11.161505 6.226780 4.883119 8.323737 10.038844 3.400491 3.875997 2.154402 3.399926 1.086171 4.611187 6.976707 2.153798 6.512805 8.879157 7.600714 9.142241 6.022718 2.452011 4.293363 0.000000 2.483401 8.682346 8.652316 2.424328 2.085849 4.645512 7.986920 2.197606 2.691984 3.439972 4.082765 4.610246 1.104885 3.827969 4.865442 4.641237 6.569787 5.996688 5.950619 2.930629 3.793842 4.776943 5.560557 0.000000 4.529232 12.171210 13.050442 7.414773 6.121313 9.737846 12.013915 3.875980 3.400486 3.400154 2.154148 2.153968 5.332054 8.472079 1.086100 8.339602 10.744469 9.578362 10.760867 5.262438 4.280218 2.474437 2.480392 5.934480 0.000000 6.503258 4.779105 5.663188 2.660718 2.437102 3.409656 4.573532 4.420822 5.806472 4.097097 6.717692 5.310307 3.695349 2.184015 6.509201 1.085132 3.378320 2.131892 3.813677 7.020549 3.175566 7.772316 5.501438 4.509559 7.447466 0.000000 8.883368 2.489142 3.959503 4.523150 4.751868 3.881791 2.712053 6.842488 8.227567 6.438356 9.121196 7.546997 6.047656 3.369202 8.822046 2.132728 2.171134 1.086821 3.382464 9.336461 5.436252 10.183501 7.549369 6.742133 9.700963 2.421689 0.000000 4.623606 6.954983 6.632542 1.013289 2.068160 2.552034 6.103220 3.895687 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0.51661 0.24212 -8.4420 0.9009 -1.4997 8.6213 -149.1232 -106.3553 -117.8200 2.7234 8.5243 -3.3935 -24.6904 18.0776 6.6128 2.7234 8.5243 -3.3935 -449.4612 -8.4414 5.0358 -47.8230 29.5438 -26.3583 25.6262 2.6224 -8.2488 13.3410 -13232.1859 -1249.2216 -174.6845 375.2498 193.3827 40.4714 -1.3326 -27.3052 6.5270 -2069.3067 -1942.5734 -269.9791 -92.0667 42.0303 -18.1798 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 0 260.16409999999985 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.085770 0.000000 11.100511 2.288524 0.000000 4.845240 6.345645 6.266154 0.000000 4.081376 7.038168 7.317969 1.378743 0.000000 7.025297 4.790238 4.139617 2.312089 3.604553 0.000000 10.424066 1.297044 1.296295 5.591813 6.482917 3.749072 0.000000 2.399946 9.320445 9.736433 3.666607 2.424327 5.973014 8.862929 0.000000 1.402843 10.707332 11.009659 4.799800 3.712378 7.100660 10.194952 1.432952 0.000000 3.701185 9.114480 9.861348 4.279305 2.901736 6.462801 8.852396 1.421934 2.450969 0.000000 2.485196 11.737163 12.210341 6.092333 4.896461 8.404263 11.325467 2.473999 1.414928 2.827938 0.000000 4.232508 10.296464 11.177728 5.684678 4.308003 7.865368 10.125549 2.465254 2.831805 1.407063 2.455063 0.000000 2.759279 8.348866 8.521698 2.301158 1.322424 4.608532 7.749775 1.461798 2.500575 2.524725 3.802114 3.813518 0.000000 6.215791 4.971664 4.937030 1.385138 2.409563 1.375446 4.210572 4.832596 6.074144 5.170103 7.301592 6.561289 3.585032 0.000000 3.755347 11.547077 12.281002 6.455445 5.128161 8.731951 11.289052 2.844441 2.444641 2.439778 1.412181 1.415482 4.306007 7.503363 0.000000 6.946787 4.180062 4.793099 2.467877 2.871811 2.471564 3.766754 5.149595 6.527915 5.089139 7.589425 6.386279 4.192009 1.428318 7.523480 0.000000 8.961367 2.366788 2.368357 4.130674 5.037174 2.424824 1.462763 7.433409 8.748849 7.498702 9.902754 8.809643 6.292916 2.748218 9.924206 2.424840 0.000000 8.333303 2.783053 3.658306 3.711123 4.266162 2.845083 2.496948 6.539380 7.924332 6.399015 8.966440 7.643675 5.583532 2.421091 8.838615 1.398308 1.419821 0.000000 8.349410 3.655437 2.786481 3.556741 4.738770 1.353152 2.495440 7.155223 8.352113 7.488827 9.615856 8.868544 5.851582 2.336035 9.838475 2.797130 1.416903 2.454765 0.000000 1.465736 12.535710 12.481710 6.256125 5.545540 8.372142 11.846547 3.747388 2.460587 4.910831 2.882324 5.137914 4.223983 7.636359 4.294065 8.407653 10.384416 9.791010 9.711969 0.000000 4.559576 8.126062 9.011329 3.893151 2.564698 5.886701 7.945537 2.161505 3.434216 1.094417 3.922188 2.181911 2.725014 4.533980 3.439603 4.218571 6.643271 5.462002 6.785847 5.866100 0.000000 2.763596 12.779719 13.176789 6.985801 5.861974 9.287350 12.329165 3.469078 2.186740 3.921405 1.093557 3.440942 4.685317 8.246898 2.170633 8.616230 10.893886 10.002133 10.535805 2.562579 5.015708 0.000000 5.326877 10.345407 11.433811 6.342046 4.971933 8.403472 10.311469 3.454894 3.926350 2.174037 3.446014 1.094547 4.696433 7.053770 2.181723 6.663682 9.075275 7.814746 9.296517 6.209150 2.519938 4.342300 0.000000 2.336205 8.876590 8.776060 2.551560 2.127538 4.689324 8.142676 2.192120 2.676201 3.488116 4.088274 4.656720 1.103762 3.936028 4.889647 4.832651 6.682058 6.177772 6.016308 3.710936 3.813812 4.782610 5.622043 0.000000 4.648755 12.473999 13.295006 7.541110 6.203846 9.808276 12.273239 3.939888 3.434007 3.434052 2.170362 2.182011 5.401403 8.562854 1.095453 8.516694 10.931229 9.802667 10.894780 4.941273 4.349981 2.487727 2.516115 5.964288 0.000000 6.572888 4.881344 5.786439 2.723480 2.563554 3.440315 4.677892 4.532690 5.956855 4.234671 6.886208 5.457406 3.841874 2.184773 6.670873 1.090987 3.435051 2.187140 3.886392 8.036256 3.275878 7.948007 5.648264 4.680343 7.620558 0.000000 9.057020 2.449514 3.992489 4.637547 4.980532 3.937575 2.705926 7.091903 8.511759 6.743064 9.442667 7.877534 6.299593 3.433328 9.158656 2.183262 2.175292 1.093092 3.440839 10.522466 5.722602 10.508323 7.897615 7.004126 10.058770 2.562076 0.000000 4.655615 6.955156 6.552339 1.032577 2.121607 2.415813 6.059914 4.011455 4.910643 4.887705 6.287502 6.263599 2.550784 2.059505 6.855806 3.368067 4.634965 4.480591 3.766978 5.968225 4.681647 7.072763 7.028230 2.333080 7.951253 3.741897 5.479866 0.000000 9.069242 4.008237 2.472192 4.407961 5.676510 2.096213 2.721850 8.064284 9.194318 8.490336 10.500273 9.881953 6.704448 3.320854 10.802111 3.890556 2.183420 3.448256 1.093446 10.377398 7.830208 11.380686 10.347156 6.737587 11.870796 4.979555 4.346552 4.416522 0.000000 2.132414 13.046136 13.057902 6.833259 6.052965 8.975562 12.393097 4.116036 2.783991 5.136576 2.869606 5.187363 4.749418 8.197806 4.216659 8.906500 10.933874 10.292939 10.304075 1.106663 6.132250 2.360801 6.213149 4.337945 4.731324 8.481074 10.986741 6.596182 10.990625 0.000000 2.132074 13.031647 13.049260 6.834655 6.051794 8.975369 12.382134 4.118906 2.786426 5.139805 2.872148 5.190492 4.752753 8.194575 4.219537 8.896793 10.924853 10.280981 10.300432 1.106764 6.135927 2.361994 6.216324 4.347476 4.734095 8.468882 10.971254 6.603161 10.989015 1.810855 0.000000 2.048536 12.720133 12.466721 6.376523 5.887810 8.327713 11.935993 4.447865 3.332904 5.732982 3.953430 6.116420 4.603994 7.757751 5.359968 8.682109 10.484989 10.032521 9.680533 1.099588 6.608081 3.656688 7.202125 3.855257 6.037558 8.441198 10.843844 5.916118 10.246959 1.804419 1.804157 0.000000 1.0342984 0.1033032 0.0939834 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10440 NPrTT= 54412 LenC2= 8243 LenP2D= 26570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -945.535761327338 -945.514584314314 0.021177013024 -945.872278493313 -0.357694179000 -945.880996385625 -0.008717892312 -945.908951378646 -0.027954993021 -945.916803375415 -0.007851996769 -945.920251323002 -0.003447947587 -945.920994745891 -0.000743422889 -945.921009564856 -0.000014818965 -945.921015516291 -0.000005951435 -945.921072314557 -0.000056798266 -945.921072513399 -0.000000198842 -945.921072504602 0.000000008797 -945.921072588119 -0.000000083516 -945.921072600972 -0.000000012854 -945.921072605762 -0.000000004789 -945.921072605814 -0.000000000052 -945.921072605823 -0.000000000009 -945.921072605842 -0.000000000019 -945.921072606 19 9.430068579537e+02 -4.962524890467e+03 1.696322817901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32132802e+00 3.54446582e-01 -5.90030152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001839908 0.026915831 0.028370241 0.003773521 -0.052926103 -0.005276856 0.030921424 0.042993921 0.003715426 0.042242905 0.006885161 -0.000112904 -0.002585900 -0.014189864 -0.001810838 -0.007194932 0.006881037 0.000704551 -0.001459069 0.001848476 0.000150584 0.031193317 0.007687374 0.000323362 -0.012679752 -0.015971454 -0.004613783 -0.002181746 -0.023196631 -0.001462310 -0.012226899 -0.000887247 -0.000154366 0.007086111 -0.010556523 -0.001453546 -0.020331775 0.011224547 0.001060062 -0.027366365 0.006926120 0.001185952 -0.011689690 -0.004541203 0.000472929 0.011149497 -0.029516492 -0.003145005 -0.011585838 0.001148632 0.000400999 -0.013053558 -0.021147476 -0.001837093 -0.002964922 0.032965116 0.003340030 -0.003403244 0.010935667 -0.012117993 0.006692219 0.003313629 0.000474040 -0.003821067 0.005107657 0.001030602 0.000816751 -0.006103496 -0.000675012 -0.003498882 0.000956589 0.001349774 -0.005510385 -0.003303316 -0.000041766 -0.006405353 0.002319696 0.000396654 0.005907697 -0.003035945 -0.000409301 -0.001617111 0.015979609 0.001921105 0.008225025 0.000102763 -0.000150197 -0.006146810 -0.001689308 -0.007443222 0.006290212 -0.001497563 -0.007966712 -0.000415289 0.004370797 0.003774591 0.052926103 0.013370395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.951201266969 -945.951278097549 -0.000076830580 -945.951209607317 0.000068490232 -945.951206042119 0.000003565198 -945.951210404358 -0.000004362239 -945.951210400007 0.000000004351 -945.951210454297 -0.000000054290 -945.951210476882 -0.000000022585 -945.951210478361 -0.000000001479 -945.951210478749 -0.000000000387 -945.951210478753 -0.000000000004 -945.951210479 11 9.416627743230e+02 -4.905113868349e+03 1.668695755066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.815502 -18.787334 -18.787145 -14.200193 -14.085396 -14.060276 -14.024243 -10.006885 -9.987426 -9.970331 -9.969845 -9.965603 -9.957731 -9.947469 -9.936234 -9.935681 -9.927317 -9.925187 -9.921707 -9.917827 -1.095093 -0.991151 -0.969634 -0.939474 -0.897976 -0.812934 -0.789779 -0.772942 -0.729106 -0.712031 -0.697443 -0.658266 -0.643958 -0.617359 -0.599891 -0.566354 -0.553351 -0.548232 -0.521053 -0.501382 -0.490022 -0.480725 -0.462266 -0.458519 -0.452839 -0.433221 -0.431105 -0.423261 -0.420376 -0.416259 -0.413132 -0.402503 -0.391922 -0.386303 -0.371153 -0.369639 -0.351912 -0.346481 -0.330111 -0.301783 -0.297744 -0.294412 -0.281261 -0.257100 -0.255253 -0.251452 -0.250074 -0.233397 -0.227027 -0.222156 -0.196950 -0.129158 -0.095233 -0.079374 -0.044468 -0.035373 -0.011182 0.021039 0.045641 0.066805 0.074238 0.076317 0.078483 0.091483 0.098397 0.107964 0.119607 0.125735 0.131519 0.140199 0.147378 0.150979 0.151624 0.158093 0.161455 0.172725 0.174744 0.178789 0.185718 0.202553 0.211411 0.218073 0.230680 0.239709 0.243581 0.253899 0.256886 0.259422 0.267857 0.273359 0.280282 0.283667 0.287303 0.304335 0.308791 0.317916 0.321347 0.324556 0.327957 0.331088 0.341039 0.353680 0.356416 0.357719 0.368135 0.380188 0.382552 0.384010 0.385016 0.386965 0.393673 0.405437 0.406663 0.409964 0.414966 0.421120 0.428998 0.440964 0.462502 0.470071 0.489443 0.496020 0.524861 0.533086 0.537983 0.552445 0.562983 0.564292 0.575429 0.584825 0.590691 0.598224 0.606664 0.621631 0.632367 0.632675 0.635581 0.658200 0.671761 0.680555 0.687991 0.692735 0.739983 0.744793 0.757750 0.772011 0.781657 0.797692 0.815811 0.834890 0.840553 0.878640 0.888468 0.900583 0.915999 0.927379 0.937829 0.979708 0.983578 0.993497 1.011849 1.026104 1.028082 1.043618 1.075187 1.078630 1.110546 1.123269 1.159916 1.173097 1.199471 1.245867 1.251103 1.296266 1.315430 1.339527 1.372487 1.410374 1.456393 1.477444 1.542807 1.554942 1.743894 1.765902 22.260881 22.270987 22.478546 22.490709 22.512160 22.550781 22.562049 22.590691 22.607492 22.653051 22.680611 22.709977 22.763484 31.356278 31.437296 31.508327 31.539977 41.460202 41.536695 41.560221 29.116492 29.117098 29.117139 22.046920 22.044242 22.046538 22.045977 15.956388 15.956018 15.958315 15.954070 15.954613 15.953715 15.954584 15.953742 15.954505 15.955994 15.954560 15.954551 15.955678 2.483310 2.535514 2.010385 2.810547 1.880265 1.818509 1.664169 1.895546 1.757297 1.712501 1.698127 1.775955 1.914980 1.600695 1.692816 1.694486 1.769041 1.626319 1.428388 1.375081 1.522083 2.324488 1.714555 1.662636 1.545571 1.175099 1.382245 2.019486 1.635538 1.288140 1.303808 1.401077 1.546558 1.395347 1.139840 1.510224 1.248521 1.500925 1.476200 2.013491 1.555044 1.277015 1.310326 1.897792 2.405824 2.197026 1.352406 2.063939 2.556619 1.574728 1.739765 2.358845 1.763086 1.613794 1.599646 1.920871 1.659675 1.933016 1.358413 2.713573 1.194641 2.058801 2.008293 1.651504 1.825143 1.855139 1.429274 1.361673 1.193907 1.778437 1.702702 1.183519 1.838669 1.361215 2.231844 2.201768 1.934134 1.544608 1.209508 2.069781 1.131724 1.486988 1.703581 1.320758 1.271679 1.294275 1.857968 1.303470 1.588986 2.324760 1.985422 1.382166 1.386587 1.567810 1.339172 1.579119 1.403670 1.542124 2.300986 1.388040 2.330939 2.020470 2.013470 1.471501 2.015593 2.166302 1.517535 1.472368 2.180515 2.168618 1.976865 2.531033 1.547490 2.071236 1.560005 2.020016 2.656485 2.085361 2.333860 1.957432 1.541331 2.188577 2.009118 2.553643 2.547200 2.388687 2.687802 2.068896 3.066918 1.971104 2.903370 2.100736 2.868060 2.155894 2.130025 2.127989 2.068350 2.003821 2.563437 2.579040 2.608501 2.563123 2.485993 2.309987 2.522890 2.613122 2.763575 2.716539 2.234858 2.665722 2.791007 2.658761 2.808006 2.886607 2.819377 2.770436 2.847290 2.922415 2.890534 2.819754 2.875724 2.874098 2.499873 2.609877 2.735949 2.671854 2.647381 2.693342 2.774379 2.744723 2.658833 2.789501 2.758549 2.846449 3.074166 3.298409 3.758991 3.467015 2.925976 3.992975 4.253668 4.656953 5.350538 5.407270 57.410948 57.409679 57.410720 57.392811 57.407336 57.399473 57.404371 57.403550 57.395325 57.395471 57.396033 57.387742 57.381517 80.067294 80.087905 80.061224 80.056766 105.851913 105.841715 105.839207 9.416627743230D+02 PT3851.300S 2017-06-29T18:39:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.282497 -0.212471 -0.211961 -0.356155 0.036135 -0.025082 0.037309 0.292102 0.239397 -0.353395 -0.376336 -0.248046 -0.405752 0.139700 -0.202788 -0.275502 0.379306 -0.284831 -0.435142 -0.537923 0.266207 0.254662 0.238202 0.227632 0.238761 0.285694 0.294086 0.292979 0.298753 0.227533 0.218155 0.241267 0.00000 -14.06028 -14.02424 -10.00688 -9.98743 -9.97033 -9.96984 -9.96560 -9.95773 -9.94747 -9.93623 -9.93568 -9.92732 -9.92519 -9.92171 -9.91783 -1.09509 -0.99115 -0.96963 -0.93947 -0.89798 -0.81293 -0.78978 -0.77294 -0.72911 -0.71203 -0.69744 -0.65827 -0.64396 -0.61736 -0.59989 -0.56635 -0.55335 -0.54823 -0.52105 -0.50138 -0.49002 -0.48072 -0.46227 -0.45852 -0.45284 -0.43322 -0.43111 -0.42326 -0.42038 -0.41626 -0.41313 -0.40250 -0.39192 -0.38630 -0.37115 -0.36964 -0.35191 -0.34648 -0.33011 -0.30178 -0.29774 -0.29441 -0.28126 -0.25710 -0.25525 -0.25145 -0.25007 -0.23340 -0.22703 -0.22216 -0.19695 -0.12916 -0.09523 -0.07937 -0.04447 -0.03537 -0.01118 0.02104 0.04564 0.06681 0.07424 0.07632 0.07848 0.09148 0.09840 0.10796 0.11961 0.12574 0.13152 0.14020 0.14738 0.15098 0.15162 0.15809 0.16146 0.17272 0.17474 0.17879 0.18572 0.20255 0.21141 0.21807 0.23068 0.23971 0.24358 0.25390 0.25689 0.25942 0.26786 0.27336 0.28028 0.28367 0.28730 0.30433 0.30879 0.31792 0.32135 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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 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S 1.13230 0.85940 0.94165 0.90287 1.11342 1.01442 1.30765 0.31144 0.22743 0.47915 1.13276 0.85884 0.98966 0.93362 1.34296 0.89272 1.05019 0.44509 0.20047 0.37998 1.13276 0.85884 0.98997 0.93435 1.15169 1.08333 1.05044 0.34008 0.30430 0.37865 1.15916 0.83102 0.83278 0.74281 0.94441 0.97081 1.17971 0.09402 0.16740 0.44091 1.15984 0.83016 0.89544 0.77350 0.89049 1.10643 0.88139 -0.04427 0.22815 0.27870 1.15972 0.83037 0.88402 0.74467 0.93892 1.12937 0.86869 -0.07094 0.27591 0.30234 1.15965 0.83048 0.89273 0.64855 0.99795 0.94532 0.96911 0.16668 0.04635 0.31543 1.17430 0.81394 0.75253 0.43910 0.89136 0.91964 0.81384 -0.15016 -0.16945 0.22760 1.17446 0.81386 0.77366 0.34807 0.96368 0.75498 0.80745 -0.04930 -0.01590 0.20449 1.17439 0.81401 0.75480 0.55838 0.95495 0.90847 0.74351 0.14689 0.06351 0.22540 1.17431 0.81415 0.74747 0.51968 0.92064 0.91820 0.80196 0.13476 0.03291 0.28339 1.17438 0.81416 0.75192 0.52916 0.90592 0.94046 0.76970 -0.03973 0.15096 0.24804 1.17434 0.81411 0.76448 0.52528 0.87700 0.95258 0.77547 0.03051 0.23001 0.22631 1.17440 0.81419 0.78104 0.25582 0.84053 0.92389 0.78814 -0.07814 0.12847 0.18991 1.17443 0.81412 0.75688 0.53682 0.93702 0.91536 0.74378 0.07921 0.03239 0.23608 1.17432 0.81418 0.75255 0.51574 0.94382 0.90596 0.78601 0.06432 0.08314 0.23627 1.17431 0.81409 0.76321 0.34966 0.79067 0.93810 0.87068 -0.09473 -0.19689 0.23703 1.17442 0.81404 0.76013 0.54658 0.92174 0.96231 0.71863 0.00762 0.13557 0.20952 1.17442 0.81408 0.76828 0.54291 0.90199 0.94954 0.73170 0.16778 0.16767 0.19231 1.17435 0.81431 0.74866 0.68887 0.76215 0.90403 0.96749 0.09555 0.19243 0.18594 0.51284 0.22286 0.51536 0.24120 0.51508 0.25166 0.50974 0.23406 0.51529 0.25388 0.50787 0.21359 0.50589 0.20358 0.48471 0.20975 0.50808 0.20070 0.51127 0.26179 0.51124 0.26174 0.51259 0.23978 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 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.289730 -0.226289 -0.224415 -0.363036 0.000174 -0.063066 0.027736 0.287314 0.224542 -0.344299 -0.347472 -0.244983 -0.370075 0.181738 -0.226094 -0.276303 0.353867 -0.250569 -0.410683 -0.533787 0.264307 0.243444 0.233256 0.256197 0.230829 0.278537 0.290522 0.305533 0.291220 0.226941 0.227020 0.247624 0.00000 -4.31100981e+00 6.44158433e-01 -2.09648205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9575 1.6373 -0.5329 11.0919 -138.0923 -105.2517 -119.1169 -3.3375 0.3431 -0.9559 -17.2720 15.5686 1.7034 -3.3375 0.3431 -0.9559 -653.8239 1.4299 25.0844 -71.0883 89.0266 -24.1010 12.7305 4.4072 4.3314 7.6962 -13857.2507 -1260.5536 -157.1264 239.5376 -277.3511 162.3059 25.1456 -270.9279 32.7938 -2118.4419 -2083.7371 -273.5963 -2.5857 -78.1089 32.0994 0 -945.9512105 8.671E-9 4.843E-5 -12.8412862,11.5748747,1.2664115,-2.4813607,0.2550693,-0.7106792 C01 [X(C13H12N4O3)] -4.3110098 0.6441584 -0.2096482 @ 0.000174379 0.000067342 0.000080920 0.000031502 -0.000065403 -0.000022834 0.000050463 0.000042386 -0.000019097 0.000022373 0.000061921 -0.000037753 -0.000033639 -0.000128653 0.000027939 -0.000024640 0.000031673 -0.000000387 -0.000064884 0.000018473 0.000049350 0.000043192 0.000018161 -0.000035963 -0.000036959 -0.000095503 -0.000017731 -0.000007129 -0.000060056 -0.000037917 -0.000012337 0.000045174 0.000011025 0.000021293 -0.000004042 -0.000013006 0.000091539 0.000037474 0.000133508 -0.000094535 -0.000030721 -0.000007234 -0.000001734 -0.000017407 0.000018670 0.000027958 -0.000035769 -0.000002228 0.000034719 0.000005594 -0.000014351 -0.000047182 -0.000011343 -0.000005659 -0.000017177 0.000037192 -0.000010479 -0.000204936 0.000052754 -0.000116103 0.000017211 0.000015287 0.000001739 0.000017135 0.000018365 -0.000006975 -0.000013734 -0.000005886 0.000014771 -0.000014018 0.000025272 -0.000060660 -0.000006899 -0.000015568 -0.000014852 -0.000011163 0.000001290 -0.000001511 0.000004213 -0.000004284 -0.000000294 -0.000004209 0.000030994 0.000003559 0.000010784 -0.000002252 0.000005500 0.000028223 -0.000023747 0.000059231 -0.000001729 -0.000017150 0.000007643 0.000021922 0.000008432 0.000011180 260.16409999999985 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000095899 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.16409999999985 0 1 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12946.inp" -scrdir="/scratch/" chk=000095899-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 000095899 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000051 0.080741 0.024635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.270734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.8041482979 224 528 224 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.085770 0.000000 11.100511 2.288523 0.000000 4.845240 6.345644 6.266153 0.000000 4.081376 7.038168 7.317969 1.378743 0.000000 7.025297 4.790238 4.139617 2.312088 3.604553 0.000000 10.424066 1.297044 1.296295 5.591812 6.482918 3.749073 0.000000 2.399945 9.320445 9.736434 3.666607 2.424327 5.973014 8.862930 0.000000 1.402842 10.707332 11.009659 4.799800 3.712378 7.100660 10.194952 1.432952 0.000000 3.701185 9.114480 9.861347 4.279305 2.901736 6.462801 8.852396 1.421934 2.450969 0.000000 2.485196 11.737163 12.210340 6.092333 4.896460 8.404262 11.325467 2.473998 1.414928 2.827938 0.000000 4.232508 10.296464 11.177728 5.684678 4.308002 7.865367 10.125550 2.465253 2.831805 1.407063 2.455063 0.000000 2.759278 8.348866 8.521698 2.301159 1.322424 4.608532 7.749775 1.461798 2.500575 2.524725 3.802114 3.813518 0.000000 6.215791 4.971664 4.937030 1.385138 2.409563 1.375446 4.210573 4.832596 6.074144 5.170102 7.301591 6.561289 3.585032 0.000000 3.755347 11.547077 12.281001 6.455445 5.128161 8.731950 11.289052 2.844441 2.444642 2.439778 1.412181 1.415482 4.306007 7.503362 0.000000 6.946787 4.180062 4.793099 2.467877 2.871811 2.471563 3.766754 5.149595 6.527915 5.089139 7.589425 6.386279 4.192009 1.428318 7.523480 0.000000 8.961367 2.366788 2.368356 4.130673 5.037175 2.424824 1.462764 7.433409 8.748849 7.498702 9.902753 8.809643 6.292916 2.748218 9.924206 2.424840 0.000000 8.333303 2.783053 3.658305 3.711123 4.266163 2.845084 2.496949 6.539381 7.924333 6.399015 8.966440 7.643675 5.583533 2.421092 8.838616 1.398309 1.419821 0.000000 8.349410 3.655436 2.786480 3.556741 4.738771 1.353153 2.495440 7.155223 8.352113 7.488828 9.615856 8.868544 5.851583 2.336036 9.838475 2.797130 1.416903 2.454766 0.000000 1.465737 12.535710 12.481710 6.256125 5.545540 8.372142 11.846548 3.747388 2.460587 4.910831 2.882324 5.137913 4.223983 7.636359 4.294065 8.407653 10.384416 9.791011 9.711970 0.000000 4.559576 8.126062 9.011329 3.893152 2.564698 5.886700 7.945538 2.161505 3.434216 1.094417 3.922187 2.181911 2.725014 4.533979 3.439603 4.218571 6.643272 5.462003 6.785847 5.866100 0.000000 2.763597 12.779718 13.176788 6.985801 5.861974 9.287349 12.329165 3.469077 2.186740 3.921405 1.093557 3.440941 4.685316 8.246898 2.170633 8.616230 10.893886 10.002133 10.535805 2.562579 5.015707 0.000000 5.326877 10.345408 11.433811 6.342046 4.971933 8.403472 10.311470 3.454894 3.926350 2.174037 3.446013 1.094547 4.696433 7.053770 2.181722 6.663683 9.075275 7.814746 9.296518 6.209150 2.519938 4.342299 0.000000 2.336204 8.876590 8.776061 2.551561 2.127539 4.689324 8.142677 2.192120 2.676200 3.488117 4.088273 4.656720 1.103763 3.936029 4.889648 4.832651 6.682059 6.177773 6.016309 3.710936 3.813812 4.782609 5.622043 0.000000 4.648755 12.473999 13.295006 7.541111 6.203846 9.808276 12.273239 3.939888 3.434007 3.434052 2.170363 2.182010 5.401403 8.562854 1.095453 8.516694 10.931229 9.802668 10.894781 4.941273 4.349981 2.487727 2.516114 5.964288 0.000000 6.572888 4.881344 5.786439 2.723479 2.563554 3.440314 4.677892 4.532690 5.956855 4.234670 6.886207 5.457405 3.841874 2.184773 6.670872 1.090987 3.435052 2.187141 3.886393 8.036256 3.275878 7.948006 5.648264 4.680343 7.620558 0.000000 9.057020 2.449514 3.992488 4.637547 4.980532 3.937576 2.705926 7.091904 8.511760 6.743065 9.442667 7.877534 6.299593 3.433329 9.158656 2.183263 2.175293 1.093092 3.440839 10.522467 5.722602 10.508323 7.897616 7.004127 10.058771 2.562077 0.000000 4.655614 6.955156 6.552339 1.032577 2.121607 2.415812 6.059915 4.011455 4.910643 4.887705 6.287501 6.263599 2.550784 2.059505 6.855805 3.368067 4.634965 4.480592 3.766979 5.968225 4.681647 7.072763 7.028230 2.333080 7.951253 3.741896 5.479866 0.000000 9.069242 4.008237 2.472191 4.407961 5.676511 2.096214 2.721850 8.064285 9.194318 8.490336 10.500273 9.881953 6.704449 3.320855 10.802111 3.890556 2.183420 3.448257 1.093446 10.377398 7.830209 11.380686 10.347157 6.737588 11.870796 4.979555 4.346552 4.416522 0.000000 2.132414 13.046135 13.057901 6.833259 6.052964 8.975561 12.393097 4.116035 2.783990 5.136576 2.869605 5.187362 4.749417 8.197805 4.216659 8.906499 10.933874 10.292939 10.304075 1.106662 6.132249 2.360801 6.213148 4.337944 4.731324 8.481073 10.986741 6.596181 10.990625 0.000000 2.132074 13.031647 13.049259 6.834656 6.051794 8.975369 12.382135 4.118906 2.786425 5.139806 2.872148 5.190491 4.752753 8.194575 4.219537 8.896793 10.924853 10.280981 10.300433 1.106764 6.135927 2.361994 6.216324 4.347476 4.734095 8.468882 10.971254 6.603161 10.989015 1.810854 0.000000 2.048537 12.720134 12.466721 6.376523 5.887810 8.327713 11.935994 4.447865 3.332904 5.732983 3.953430 6.116420 4.603994 7.757752 5.359969 8.682109 10.484989 10.032521 9.680534 1.099588 6.608081 3.656689 7.202126 3.855257 6.037559 8.441198 10.843845 5.916118 10.246960 1.804419 1.804157 0.000000 C13H12N4O3 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 0 260.16409999999985 AuxInfo=1/0/N:20,12,15,10,11,18,16,13,19,8,17,9,14,6,5,4,7,2,3,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s10;s5s8;s4s6;s11s12;s14;s7;s16s17;s6s17;s1;s10;s11;s12;s13;s15;s16;s18;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0342984 0.1033032 0.0939834 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= 10440 NPrTT= 54412 LenC2= 8243 LenP2D= 26570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -945.564406674921 -945.695301764200 -0.130895089279 -945.884053587899 -0.188751823698 -943.059738993935 2.824314593964 -945.736235697938 -2.676496704003 -945.923594116405 -0.187358418467 -945.942248356723 -0.018654240318 -945.947178216903 -0.004929860180 -945.950931756753 -0.003753539850 -945.951141322686 -0.000209565932 -945.951158657178 -0.000017334493 -945.951161823411 -0.000003166232 -945.951209038820 -0.000047215410 -945.951208954962 0.000000083858 -945.951209059033 -0.000000104071 -945.951209164028 -0.000000104995 -945.951209284744 -0.000000120716 -945.951209288307 -0.000000003562 -945.951209288457 -0.000000000151 -945.951209288600 -0.000000000143 -945.951209288594 0.000000000006 -945.951209289 21 9.416628170154e+02 -4.905113962390e+03 1.668695787788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237478. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 2.85D+03 4.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 7.42D+02 9.05D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 2.37D+00 1.65D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 2.29D-03 5.84D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 6.41D-07 1.24D-04. 22 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 5.04D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 6.98D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 513.459 -7.470 199.474 0.107 0.413 73.299 1059.817 1.142 478.379 0.705 2.286 109.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.700S 2017-06-29T18:47:38.000+02:00 -18.81550 -18.78733 -18.78715 -14.20019 -14.08539 -14.06028 -14.02424 -10.00688 -9.98743 -9.97033 -9.96984 -9.96560 -9.95773 -9.94747 -9.93623 -9.93568 -9.92732 -9.92519 -9.92171 -9.91783 -1.09509 -0.99115 -0.96963 -0.93948 -0.89797 -0.81293 -0.78978 -0.77294 -0.72911 -0.71203 -0.69744 -0.65827 -0.64396 -0.61736 -0.59989 -0.56635 -0.55335 -0.54823 -0.52105 -0.50138 -0.49002 -0.48073 -0.46227 -0.45852 -0.45284 -0.43322 -0.43111 -0.42326 -0.42038 -0.41626 -0.41313 -0.40250 -0.39192 -0.38630 -0.37115 -0.36964 -0.35191 -0.34648 -0.33011 -0.30178 -0.29774 -0.29441 -0.28126 -0.25710 -0.25525 -0.25145 -0.25007 -0.23340 -0.22703 -0.22216 -0.19695 -0.12916 -0.09523 -0.07937 -0.04447 -0.03537 -0.01118 0.02104 0.04564 0.06681 0.07424 0.07632 0.07848 0.09149 0.09840 0.10797 0.11961 0.12573 0.13152 0.14020 0.14738 0.15098 0.15163 0.15809 0.16146 0.17272 0.17474 0.17878 0.18572 0.20255 0.21141 0.21807 0.23068 0.23970 0.24355 0.25389 0.25687 0.25942 0.26786 0.27336 0.28028 0.28367 0.28729 0.30433 0.30880 0.31792 0.32133 0.32456 0.32797 0.33109 0.34104 0.35368 0.35642 0.35772 0.36815 0.38020 0.38254 0.38401 0.38502 0.38701 0.39369 0.40544 0.40667 0.40998 0.41497 0.42112 0.42900 0.44096 0.46250 0.47007 0.48945 0.49602 0.52485 0.53308 0.53799 0.55245 0.56299 0.56430 0.57543 0.58482 0.59069 0.59824 0.60666 0.62163 0.63238 0.63267 0.63555 0.65820 0.67176 0.68056 0.68799 0.69274 0.73999 0.74479 0.75775 0.77201 0.78165 0.79769 0.81581 0.83489 0.84055 0.87863 0.88846 0.90058 0.91599 0.92738 0.93782 0.97973 0.98358 0.99349 1.01185 1.02609 1.02809 1.04362 1.07518 1.07863 1.11055 1.12327 1.15991 1.17308 1.19947 1.24586 1.25110 1.29626 1.31542 1.33953 1.37248 1.41037 1.45640 1.47743 1.54280 1.55493 1.74389 1.76592 22.26088 22.27099 22.47855 22.49070 22.51216 22.55078 22.56205 22.59069 22.60749 22.65305 22.68061 22.70998 22.76348 31.35628 31.43730 31.50833 31.53998 41.46020 41.53670 41.56022 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 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.289697 -0.226301 -0.224421 -0.362979 0.000208 -0.063039 0.027742 0.287391 0.224416 -0.344322 -0.347415 -0.245023 -0.370083 0.181662 -0.226084 -0.276271 0.353871 -0.250578 -0.410693 -0.533814 0.264280 0.243452 0.233269 0.256179 0.230827 0.278546 0.290538 0.305527 0.291209 0.226951 0.227029 0.247622 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 O O N N N N C C C C C C C C C C C C C -0.289697 -0.226301 -0.224421 -0.057451 0.000208 -0.063039 0.027742 0.287391 0.224416 -0.080041 -0.103963 -0.011754 -0.113904 0.181662 0.004743 0.002275 0.353871 0.039960 -0.119484 0.167788 0.00000 -4.34057450e+00 -4.49690197e-01 -3.99802908e-03 5.13458958e+02 -7.46985219e+00 1.99474039e+02 1.07391549e-01 4.13215794e-01 7.32989152e+01 -7.8175 -0.0007 0.0006 0.0007 0.7045 2.6868 20.6058 35.2102 39.4224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2380 35.2085 39.4121 73.6179 79.4080 98.7734 116.8700 141.9937 171.9682 196.8118 237.3032 242.8446 258.2307 258.8622 285.6525 335.9353 346.5783 387.8375 424.7289 466.9555 478.7228 492.3709 506.7253 531.5409 542.1889 576.6184 612.5670 643.8888 666.3570 667.3502 683.2010 741.9579 753.2243 761.3118 762.6533 773.6306 829.7268 853.9482 860.3506 900.1272 947.8526 951.9168 958.7004 978.5080 987.5335 988.1291 1001.3220 1042.4343 1077.0536 1100.3478 1113.4771 1121.2135 1128.1093 1152.0420 1174.8910 1207.9922 1221.3104 1239.2822 1249.5149 1292.0978 1299.9333 1324.8825 1345.8973 1373.9745 1390.1096 1409.8507 1431.0555 1441.8774 1450.4799 1468.0846 1468.4998 1483.3453 1532.0042 1555.4796 1562.1296 1589.0462 1594.0536 1608.5998 2968.0544 3042.2069 3059.2339 3129.7828 3137.1518 3151.3557 3165.5302 3172.7120 3175.6847 3178.7360 3201.1579 3387.7218 5.7450 6.9919 6.3068 6.8398 5.6347 3.2644 6.1410 5.0735 7.4675 2.5082 1.6803 7.2120 3.6511 2.8694 4.6909 4.0020 5.7624 7.6420 3.9765 6.4567 3.1823 2.7248 7.2410 6.4681 3.5040 5.9753 7.9263 6.3907 2.1753 7.6724 2.0791 3.6315 6.3608 1.3283 4.6074 8.1255 5.5883 1.4640 1.4230 3.9511 1.3745 1.4251 1.4906 3.5896 1.3449 8.7172 1.3200 2.0510 4.4126 2.1531 1.2575 2.5385 1.6214 1.3901 1.1030 1.9448 6.4836 2.6147 1.7030 1.6859 1.5379 1.7287 7.5742 5.7229 6.4295 3.6912 1.4340 2.4228 1.8268 1.3240 1.0601 1.6918 2.7740 6.2926 6.1697 6.3519 6.3727 6.4708 1.0325 1.0884 1.1043 1.1000 1.0858 1.0898 1.0941 1.0929 1.0998 1.0903 1.0971 1.0749 0.0014 0.0051 0.0058 0.0218 0.0209 0.0188 0.0494 0.0603 0.1301 0.0572 0.0558 0.2506 0.1434 0.1133 0.2255 0.2661 0.4078 0.6773 0.4226 0.8295 0.4297 0.3892 1.0955 1.0767 0.6069 1.1705 1.7524 1.5611 0.5691 2.0132 0.5718 1.1779 2.1262 0.4536 1.5789 2.8653 2.2667 0.6290 0.6206 1.8862 0.7276 0.7609 0.8072 2.0250 0.7727 5.0148 0.7798 1.3131 3.0159 1.5360 0.9186 1.8802 1.2157 1.0870 0.8970 1.6720 5.6979 2.3660 1.5666 1.6584 1.5312 1.7878 8.0837 6.3654 7.3202 4.3228 1.7302 2.9677 2.2645 1.6812 1.3469 2.1932 3.8360 8.9703 8.8706 9.4500 9.5408 9.8651 5.3591 5.9349 6.0895 6.3483 6.2962 6.3766 6.4593 6.4816 6.5351 6.4907 6.6239 7.2685 0.0001 0.2534 0.2808 0.6487 4.0438 3.5594 2.3634 0.0296 0.2016 8.7157 17.6395 1.6850 5.4097 3.4623 5.3284 0.7828 17.7108 20.1831 2.6600 0.7793 11.1769 11.5607 6.6388 10.6129 0.1439 8.4064 2.0663 5.5717 71.7173 2.4731 15.1423 1.0092 22.7230 101.7055 2.3164 2.2048 1.0460 40.9549 0.4047 4.8434 3.4038 12.2534 28.7044 17.1811 1.1514 56.3784 0.4897 10.6991 125.4472 57.9875 0.1161 28.0321 111.2031 6.6142 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