Gaussian 09 GINC-KIMIK2125 CBGUSER 000065077 EM64L-G09RevD.01 30-May-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 236.2055999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6348.inp" -scrdir="/scratch/" chk=000065077.chk nprocshared=8 mem=31GB #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 000065077 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 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 5 9 8 16 17 30 31 7 8 10 9 11 12 13 15 18 14 19 14 20 15 21 22 23 24 25 26 27 28 29 1.4526 1.4526 1.7065 1.7575 1.4166 1.4463 1.4463 1.0273 1.0274 1.4154 1.4043 1.4044 1.4044 1.4043 1.3952 1.3952 1.3952 1.0872 1.3952 1.0761 1.3917 1.0872 1.3917 1.0863 1.0864 1.0862 1.0948 1.0956 1.0952 1.0949 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 8 8 16 1 1 30 7 7 8 6 6 9 4 4 6 1 1 7 6 6 15 7 7 14 8 8 14 9 9 15 11 11 12 10 10 13 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 4 4 4 5 5 5 6 6 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 16 16 16 17 17 17 17 17 17 3 5 9 5 9 9 16 17 17 30 31 31 8 10 10 9 11 11 6 12 12 7 13 13 15 18 18 14 19 19 14 20 20 15 21 21 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.2759 109.1117 107.9588 109.0045 108.0896 100.5997 120.2106 120.2111 119.5752 117.7227 117.7008 113.8748 119.2696 119.2773 121.453 119.2721 119.2778 121.4501 121.5748 117.7367 120.6885 122.8166 116.5054 120.678 120.6795 121.8501 117.4703 120.6793 126.5832 112.3447 120.0358 120.7247 119.2386 120.0493 121.816 118.1314 120.0491 120.0842 119.848 120.0437 119.9406 120.0154 110.7159 110.8501 111.7843 108.3201 107.8307 107.1826 110.2211 111.2553 111.7612 108.2861 107.9592 107.2092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 5 5 16 16 17 17 8 8 8 17 17 17 8 8 8 16 16 16 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 4 4 6 6 1 1 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 15 15 15 15 30 31 30 31 30 31 7 13 7 13 7 13 6 12 6 12 24 25 26 24 25 26 27 28 29 27 28 29 9 11 9 11 4 12 4 12 15 18 15 18 1 13 1 13 14 19 14 19 14 20 14 20 15 21 15 21 13 23 13 23 12 22 12 22 11 22 11 22 10 23 10 23 -4.5196 137.8837 -137.6513 4.752 108.8605 -108.7361 -155.7321 24.2516 -24.1708 155.8129 90.0121 -90.0042 -90.0148 90.0001 89.344 -90.6411 71.0403 -49.2007 -168.7152 -108.3225 131.4365 11.922 76.1949 -43.9413 -163.7491 -104.4422 135.4215 15.6137 -179.9814 -0.011 0.0109 179.9813 -179.9814 0.0032 0.0264 -179.9889 -0.0092 179.8415 179.9829 -0.1664 179.9755 -0.0075 0.0058 -179.9772 0.0089 172.2441 179.9786 -7.7862 179.9921 0.3431 0.0069 -179.6421 -179.9819 0.6975 0.0021 -179.3185 0.0038 179.8213 -179.8532 -0.0357 0.0012 178.4257 -173.2627 5.1618 -0.0091 -178.4374 179.6451 1.2169 -0.0002 -179.8176 179.3452 -0.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8196 LenP2D= 26915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.89D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00216 0.00488 0.00752 0.01274 0.01664 0.01744 0.01930 0.02019 0.02056 0.02071 0.02073 0.02115 0.02139 0.02162 0.02166 0.02177 0.02203 0.02209 0.02370 0.03470 0.03703 0.07272 0.07457 0.07576 0.07796 0.10244 0.10658 0.12945 0.14232 0.15454 0.15636 0.15850 0.15911 0.16000 0.16020 0.16024 0.16055 0.16102 0.16193 0.16555 0.16753 0.17512 0.17851 0.21510 0.21684 0.21913 0.22209 0.23198 0.23530 0.23908 0.25103 0.25321 0.26631 0.27071 0.30810 0.32940 0.34184 0.34225 0.34272 0.34410 0.34525 0.34923 0.35237 0.35256 0.35276 0.35320 0.35800 0.36776 0.37925 0.39036 0.40742 0.41354 0.42648 0.43194 0.43572 0.43810 0.45043 0.45525 0.45950 0.46256 0.46874 0.47758 0.48485 0.51967 0.62270 0.94592 RFO step: Lambda=-1.04777295D-07. 1 2 3 0.00220093 0.00000429 0.00000000 0.00000371 0.00000055 0.00000055 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 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 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 3.08301 3.07738 3.48477 3.59237 2.68510 2.78006 2.80019 1.95359 1.95463 2.75453 2.75177 2.70621 2.70845 2.70537 2.66175 2.62618 2.63990 2.06686 2.63800 2.06427 2.68932 2.06717 2.69405 2.06923 2.07037 2.06785 2.08362 2.10726 2.08814 2.10358 2.07795 2.09099 2.09923 1.92347 1.86373 1.80690 1.96922 1.77352 2.06438 2.08104 1.96763 1.90997 1.86919 1.97060 2.07803 2.07884 2.12503 2.01857 2.09362 2.17034 2.08929 2.12280 2.07030 2.11694 1.98526 2.18080 2.12828 2.06533 2.08833 2.08196 2.09315 2.10736 2.11331 2.09395 2.07511 2.06083 2.09388 2.12790 2.12258 2.08562 2.07455 2.09400 2.10326 2.08583 1.92317 1.97757 1.89865 1.89604 1.88812 1.87786 1.93566 1.93369 1.93173 1.87880 1.88623 1.89603 -0.43900 1.70264 -2.70577 -0.56413 1.53219 -2.60935 -3.08630 0.03543 -0.74245 2.37928 1.18125 -1.98021 -2.73602 0.36206 1.04228 -2.14282 0.78110 -1.34726 2.84826 -2.95794 1.19689 -0.89078 1.64866 -0.43670 -2.54112 -0.88922 -2.97458 1.20418 3.08794 -0.09093 -0.10696 2.99736 -3.05968 0.12411 0.13668 -2.96271 0.07294 -3.01484 -3.12346 0.07195 -3.09494 0.06883 0.08577 -3.03364 0.00075 -3.10053 3.10164 0.00036 3.11485 0.01709 -0.06980 3.11563 -3.11109 -0.00509 0.00979 3.11580 0.00903 -3.11825 3.09612 -0.03116 0.05695 -3.11672 -3.12530 -0.01578 -0.02201 -3.13172 3.07622 -0.03350 -0.05066 3.07677 3.12726 -0.02850 0.00006 0.00002 -0.00008 -0.00010 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00015 -0.00031 0.00031 -0.00069 0.00028 0.00013 -0.00010 -0.00001 0.00000 -0.00006 -0.00016 0.00006 0.00009 -0.00001 -0.00005 0.00001 -0.00008 0.00003 -0.00001 -0.00001 0.00007 -0.00002 0.00008 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00009 0.00006 -0.00003 0.00003 0.00025 0.00000 -0.00023 -0.00039 0.00043 -0.00025 -0.00037 0.00001 0.00039 -0.00019 0.00034 0.00002 0.00009 -0.00011 0.00001 -0.00005 0.00004 -0.00023 0.00014 0.00009 -0.00011 0.00022 -0.00012 -0.00005 -0.00029 0.00035 0.00006 -0.00002 -0.00003 -0.00005 -0.00004 0.00010 0.00011 -0.00008 -0.00002 -0.00005 -0.00004 0.00009 -0.00002 0.00013 -0.00010 -0.00002 -0.00008 -0.00014 0.00012 0.00007 0.00007 0.00025 0.00003 -0.00027 0.00001 0.00003 -0.00005 -0.00357 -0.00303 -0.00361 -0.00306 -0.00326 -0.00272 -0.00162 -0.00205 -0.00191 -0.00233 -0.00209 -0.00251 0.00106 0.00096 0.00205 0.00196 -0.00041 -0.00049 -0.00042 -0.00147 -0.00154 -0.00147 -0.00418 -0.00438 -0.00416 -0.00316 -0.00336 -0.00314 0.00005 0.00003 0.00008 0.00005 -0.00025 -0.00016 -0.00028 -0.00019 0.00009 -0.00013 0.00012 -0.00010 -0.00065 -0.00018 -0.00062 -0.00015 0.00015 -0.00023 0.00012 -0.00026 0.00023 0.00003 0.00012 -0.00007 0.00053 0.00101 0.00009 0.00057 -0.00019 -0.00008 0.00001 0.00013 -0.00020 -0.00007 0.00019 0.00032 0.00006 -0.00007 0.00024 0.00012 0.00010 -0.00001 -0.00039 -0.00050 0.00009 0.00007 -0.00009 -0.00006 0.00007 0.00004 0.00011 -0.00002 -0.00002 -0.00006 0.00006 -0.00002 -0.00002 0.00002 -0.00007 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00005 -0.00005 -0.00002 -0.00003 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-0.00005 0.00004 0.00005 0.00014 -0.00016 -0.00009 -0.00027 -0.00020 0.00000 -0.00002 0.00011 0.00009 -0.00069 -0.00015 -0.00078 -0.00023 -0.00002 -0.00031 0.00007 -0.00021 0.00022 -0.00004 0.00014 -0.00012 0.00067 0.00097 0.00016 0.00046 0.00002 0.00004 0.00001 0.00003 0.00006 0.00000 0.00035 0.00029 -0.00012 -0.00006 0.00013 0.00019 -0.00009 -0.00011 -0.00040 -0.00041 3.08295 3.07714 3.48499 3.59162 2.68545 2.78024 2.80020 1.95356 1.95462 2.75442 2.75167 2.70626 2.70852 2.70538 2.66163 2.62621 2.63985 2.06689 2.63797 2.06425 2.68942 2.06717 2.69410 2.06924 2.07037 2.06785 2.08360 2.10730 2.08815 2.10367 2.07797 2.09094 2.09928 1.92374 1.86378 1.80663 1.96881 1.77392 2.06404 2.08037 1.96746 1.91028 1.86901 1.97085 2.07809 2.07893 2.12489 2.01862 2.09354 2.17037 2.08903 2.12299 2.07036 2.11685 1.98550 2.18064 2.12821 2.06504 2.08869 2.08202 2.09315 2.10732 2.11324 2.09397 2.07517 2.06094 2.09379 2.12789 2.12255 2.08562 2.07459 2.09399 2.10336 2.08575 1.92308 1.97749 1.89864 1.89610 1.88820 1.87792 1.93599 1.93373 1.93128 1.87888 1.88630 1.89596 -0.44248 1.69954 -2.70929 -0.56726 1.52907 -2.61209 -3.08812 0.03312 -0.74451 2.37673 1.17893 -1.98301 -2.73523 0.36278 1.04510 -2.14008 0.78094 -1.34738 2.84813 -2.96018 1.19468 -0.89299 1.64244 -0.44326 -2.54733 -0.89346 -2.97917 1.19995 3.08789 -0.09089 -0.10691 2.99750 -3.05984 0.12402 0.13641 -2.96291 0.07293 -3.01486 -3.12335 0.07204 -3.09563 0.06869 0.08499 -3.03387 0.00073 -3.10084 3.10171 0.00015 3.11507 0.01705 -0.06966 3.11551 -3.11042 -0.00411 0.00995 3.11626 0.00905 -3.11821 3.09613 -0.03113 0.05700 -3.11672 -3.12495 -0.01549 -0.02213 -3.13179 3.07635 -0.03331 -0.05075 3.07666 3.12686 -0.02891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.008712 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566612e-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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 5 9 8 16 17 30 31 7 8 10 9 11 12 13 15 18 14 19 14 20 15 21 22 23 24 25 26 27 28 29 1.6315 1.6285 1.8441 1.901 1.4209 1.4711 1.4818 1.0338 1.0343 1.4576 1.4562 1.4321 1.4332 1.4316 1.4085 1.3897 1.397 1.0937 1.396 1.0924 1.4231 1.0939 1.4256 1.095 1.0956 1.0943 1.1026 1.1151 1.105 1.1132 1.0996 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 8 8 16 1 1 30 7 7 8 6 6 9 4 4 6 1 1 7 6 6 15 7 7 14 8 8 14 9 9 15 11 11 12 10 10 13 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 4 4 4 5 5 5 6 6 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 16 16 16 17 17 17 17 17 17 3 5 9 5 9 9 16 17 17 30 31 31 8 10 10 9 11 11 6 12 12 7 13 13 15 18 18 14 19 19 14 20 20 15 21 21 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.2771 110.2067 106.7837 103.5278 112.8277 101.6153 118.2803 119.2349 112.7369 109.4331 107.0965 112.907 119.0626 119.1089 121.7554 115.6553 119.9555 124.3515 119.7075 121.6275 118.6193 121.2918 113.7471 124.9504 121.9415 118.3347 119.6525 119.2878 119.9286 120.7427 121.0836 119.9745 118.8953 118.0768 119.9708 121.9198 121.6149 119.497 118.8631 119.9776 120.5079 119.5095 110.1895 113.3066 108.7844 108.635 108.1813 107.5937 110.9049 110.7926 110.6799 107.6471 108.0731 108.6343 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 5 5 16 16 17 17 8 8 8 17 17 17 8 8 8 16 16 16 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 4 4 6 6 1 1 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 15 15 15 30 31 30 31 30 31 7 13 7 13 7 13 6 12 6 12 24 25 26 24 25 26 27 28 29 27 28 29 9 11 9 11 4 12 4 12 15 18 15 18 1 13 1 13 14 19 14 19 14 20 14 20 15 21 15 21 13 23 13 23 12 22 12 22 11 22 11 22 10 23 10 -25.153 97.5543 -155.0293 -32.322 87.7881 -149.5046 -176.8319 2.03 -42.5392 136.3227 67.6807 -113.4574 -156.7625 20.7445 59.7181 -122.7748 44.754 -77.1921 163.1932 -169.4773 68.5766 -51.038 94.4614 -25.0213 -145.5956 -50.9484 -170.4311 68.9946 176.9259 -5.2098 -6.1284 171.7359 -175.307 7.1111 7.8314 -169.7505 4.179 -172.7378 -178.9608 4.1224 -177.3272 3.9438 4.9142 -173.8148 0.0428 -177.6475 177.7108 0.0205 178.4676 0.979 -3.9991 178.5123 -178.2524 -0.2915 0.5611 178.522 0.5173 -178.6627 177.3945 -1.7854 3.2628 -178.5748 -179.0663 -0.9039 -1.2609 -179.4346 176.2543 -1.9194 -2.9023 176.2858 179.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452638 0.000000 1.452582 2.519486 0.000000 6.507158 7.454784 6.656773 0.000000 1.706480 2.577880 2.576136 7.006806 0.000000 4.080365 5.003384 4.421748 2.462136 4.693834 0.000000 2.781500 3.882891 3.024080 3.743740 3.497266 1.415354 0.000000 5.213893 6.262911 5.272535 1.416578 5.748680 1.404328 2.432887 0.000000 1.757539 2.602594 2.604679 4.894885 2.665408 2.432994 1.404416 3.712101 0.000000 4.544323 5.137491 5.224024 2.878879 5.139689 1.404372 2.433021 2.450017 2.788845 0.000000 3.102183 4.427698 2.700850 4.204530 3.706238 2.432942 1.404274 2.788710 2.449973 3.712118 0.000000 5.381991 6.602542 5.086597 2.406836 5.868423 2.432812 2.808595 1.395177 4.212940 3.723891 2.414146 0.000000 2.687776 2.884500 3.824456 5.107597 3.410396 2.808520 2.432770 4.212776 1.395186 2.414046 3.723768 5.060604 0.000000 4.494545 5.813871 3.954678 3.689643 4.980007 2.808527 2.432663 2.413976 3.723805 4.212828 1.395187 1.391740 4.865375 0.000000 3.998509 4.255745 4.985948 4.274019 4.611732 2.432755 2.808623 3.723825 2.414109 1.395191 4.212826 4.865510 1.391694 5.060544 0.000000 7.297549 8.104138 7.382837 1.446288 8.040913 3.359568 4.615138 2.481986 5.684539 3.547514 5.088084 3.300230 5.787531 4.553742 4.863187 0.000000 7.292881 8.271223 7.569663 1.446322 7.496833 3.354385 4.611339 2.482022 5.678552 3.537819 5.088167 3.305490 5.778791 4.557644 4.852750 2.499694 0.000000 5.629423 6.173511 6.292806 2.576909 6.174730 2.183028 3.433266 2.724718 3.875233 1.087181 4.610731 4.113873 3.381117 4.881350 2.127888 3.060453 3.046924 0.000000 2.789525 4.180198 2.029476 5.266562 3.292849 3.446794 2.220644 3.853512 2.801798 4.641386 1.076109 3.328576 4.187589 2.060615 4.936501 6.145998 6.098779 5.598050 0.000000 6.432443 7.670758 6.043032 2.629370 6.870261 3.421079 3.895676 2.162941 5.300052 4.609508 3.394309 1.087158 6.123801 2.144047 5.838376 3.346428 3.351302 4.821149 4.198849 0.000000 2.827909 2.503158 4.150448 6.162361 3.465282 3.894327 3.427333 5.298646 2.173578 3.385608 4.619290 6.126678 1.086254 5.845725 2.131269 6.797855 6.784472 4.252717 4.918144 7.196427 0.000000 5.081667 6.440042 4.289977 4.555535 5.480412 3.894700 3.415824 3.397517 4.602363 5.298979 2.155546 2.149935 5.832452 1.086395 6.120454 5.354585 5.348424 5.951920 2.351143 2.463551 6.765207 0.000000 4.838694 4.850086 5.930772 4.912990 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74090 1.22758 0.97500 1.00631 1.15086 0.41185 1.80090 1.80090 1.79703 0.20789 0.20715 0.20915 0.76302 0.76300 0.71005 0.43238 0.23762 0.43634 1.13254 0.85904 0.95868 1.01686 1.13773 1.10390 1.16649 0.38955 0.37080 0.41647 1.13253 0.85905 0.95634 1.02127 1.25411 0.99552 1.16540 0.47176 0.28356 0.42433 1.15889 0.83146 0.78234 0.72730 0.97739 1.26297 0.90879 0.12421 0.42366 0.06942 1.15924 0.83121 0.82122 0.80430 1.16885 1.01530 0.92978 0.52733 0.31105 0.24945 1.17426 0.81363 0.76041 0.39440 0.93218 0.93820 0.78799 -0.21669 -0.10534 0.21361 1.17424 0.81367 0.75466 0.41209 0.92044 0.94510 0.79196 -0.30098 -0.10233 0.19570 1.17433 0.81385 0.75926 0.34039 0.86087 0.93023 0.80088 -0.25791 0.01163 0.20364 1.17421 0.81369 0.73916 0.59890 0.86776 0.94090 0.85814 -0.09421 0.16174 0.24334 1.17436 0.81393 0.75595 0.55614 0.95584 0.93195 0.73662 0.17444 0.07722 0.23052 1.17430 0.81392 0.75214 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44.6526 -281.7352 -76.0254 -10.5926 -22.9217 -3.2872 -975.5902 -777.0311 -293.1195 -7.6180 -27.5980 2.4254 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 0 236.2055999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631458 0.000000 1.628482 2.827124 0.000000 6.690796 7.756623 7.158405 0.000000 1.844063 2.853165 2.730832 6.994532 0.000000 4.235863 5.277200 4.847577 2.487993 4.763829 0.000000 2.915187 4.180034 3.432788 3.808993 3.490412 1.457635 0.000000 5.424706 6.622559 5.790208 1.420893 5.736592 1.456171 2.511428 0.000000 1.901003 2.840173 2.944118 4.932031 2.902756 2.447023 1.433248 3.785828 0.000000 4.675669 5.311646 5.557002 2.918864 5.394502 1.432064 2.491275 2.523140 2.778453 0.000000 3.260795 4.806020 3.176790 4.302691 3.526179 2.501643 1.431622 2.882286 2.533644 3.795740 0.000000 5.568373 6.982061 5.590183 2.470210 5.725968 2.463592 2.843426 1.408537 4.273949 3.780902 2.461064 0.000000 2.769993 2.946461 4.024392 5.176956 3.837954 2.867037 2.503513 4.323021 1.389714 2.444216 3.820462 5.148332 0.000000 4.655684 6.197997 4.429971 3.773596 4.762387 2.842724 2.439997 2.465580 3.782461 4.266953 1.395969 1.423125 4.940303 0.000000 4.119827 4.356563 5.238901 4.313308 5.036611 2.473692 2.882975 3.808221 2.414264 1.396975 4.310219 4.933260 1.425632 5.125182 0.000000 7.891285 9.048764 8.152785 1.471146 8.184973 3.788459 4.976942 2.482731 6.212070 4.307491 5.174901 2.893179 6.552014 4.307427 5.702082 0.000000 7.171415 8.085515 7.908201 1.481798 7.275616 3.136492 4.477276 2.504248 5.381396 3.150964 5.169433 3.619719 5.397816 4.817695 4.401450 2.458676 0.000000 5.767177 6.352809 6.609897 2.561993 6.455449 2.175743 3.472473 2.732604 3.870686 1.093734 4.662909 4.115393 3.434870 4.891034 2.158619 3.856050 2.621482 0.000000 2.811750 4.433944 2.364980 5.394926 3.007000 3.492058 2.191638 3.974608 2.795390 4.674471 1.092364 3.452186 4.179098 2.168179 4.954131 6.238038 6.230446 5.616901 0.000000 6.621270 8.062401 6.548349 2.712943 6.687988 3.462602 3.936449 2.172602 5.367472 4.681377 3.435655 1.093899 6.220639 2.174025 5.917165 2.566493 3.862574 4.837853 4.334221 0.000000 2.815792 2.360237 4.187978 6.250928 3.973651 3.961710 3.480397 5.417565 2.156546 3.446929 4.687681 6.210933 1.094991 5.902430 2.209567 7.632638 6.397778 4.354472 4.859880 7.291047 0.000000 5.254355 6.857101 4.752600 4.643030 5.220551 3.937972 3.434561 3.445087 4.682826 5.360708 2.157581 2.175061 5.920720 1.095594 6.195448 4.931127 5.711775 5.964387 2.493902 2.480781 6.831194 0.000000 4.950434 4.884254 6.130566 4.957213 5.905533 3.464260 3.976139 4.689817 3.405647 2.168178 5.401440 5.904429 2.183264 6.189090 1.094257 6.310706 4.865708 2.493781 6.028168 6.840000 2.543827 7.265301 0.000000 7.839533 9.039946 7.901358 2.121239 8.291091 3.943128 4.979389 2.678164 6.246409 4.573944 5.027389 2.788492 6.678049 4.086684 5.925140 1.102603 3.405487 4.226226 6.037956 2.403044 7.752301 4.609680 6.578506 0.000000 8.305010 9.559497 8.527539 2.169304 8.374979 4.368387 5.417749 2.954898 6.728961 5.063691 5.410586 2.998352 7.199567 4.378555 6.453785 1.115116 2.840708 4.711830 6.430888 2.366223 8.289309 4.834259 7.125455 1.801383 0.000000 8.722980 9.774203 9.067137 2.105282 9.076743 4.521663 5.828363 3.378935 6.960824 4.742350 6.174338 3.974171 7.120675 5.382790 6.103097 1.104998 2.631080 4.057841 7.250584 3.663481 8.169355 6.030114 6.547128 1.788038 1.791481 0.000000 7.777122 8.778724 8.480774 2.147557 7.646524 3.906474 5.104196 3.072361 6.091449 4.136534 5.592609 3.869007 6.237677 5.078895 5.356070 2.671181 1.113167 3.712048 6.623859 3.889344 7.234270 5.842392 5.859977 3.729664 2.599755 2.861932 0.000000 6.452781 7.262283 7.362267 2.135806 6.498879 2.751859 3.987057 2.620875 4.687265 2.590878 4.862319 3.832864 4.602517 4.793621 3.659778 3.406714 1.099601 2.279891 5.861374 4.321281 5.548498 5.765121 4.128061 4.240782 3.779717 3.684521 1.786172 0.000000 7.937133 8.720684 8.717542 2.139654 8.171933 3.879554 5.298109 3.363635 6.083448 3.548337 6.100963 4.539703 5.893307 5.778695 4.711442 2.804439 1.106502 2.718212 7.169206 4.725628 6.836648 6.684374 4.950622 3.732496 3.344616 2.524128 1.796586 1.791930 0.000000 2.395377 2.857147 3.585429 7.388281 1.033795 5.184576 4.071690 6.236396 3.299458 5.604969 4.351667 6.392663 3.911760 5.569381 5.091394 8.662279 7.477780 6.635476 3.968873 7.363258 3.871838 6.102247 5.835385 8.870366 8.861365 9.490299 7.840767 6.597219 8.325529 0.000000 2.364725 3.327552 2.689778 7.764277 1.034346 5.578620 4.225961 6.449776 3.744683 6.315636 3.963631 6.249792 4.756877 5.127238 5.992884 8.869803 8.132432 7.381361 3.202714 7.152004 4.840211 5.388066 6.874086 8.906123 9.002844 9.812583 8.454117 7.409769 9.064769 1.723667 0.000000 0.8997773 0.2530871 0.2135750 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8123 LenP2D= 26470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.83014731121 -1122.02057323123 -0.190425920016 -1122.18153932980 -0.160966098575 -1121.36621193403 0.815327395772 -1122.33345454535 -0.967242611320 -1122.39854829892 -0.065093753567 -1122.40138044153 -0.002832142614 -1122.40186182648 -0.000481384947 -1122.40193199607 -0.000070169594 -1122.40194153010 -0.000009534027 -1122.40186402190 0.000077508199 -1122.40186407135 -0.000000049454 -1122.40186422580 -0.000000154447 -1122.40186441582 -0.000000190018 -1122.40186443289 -0.000000017069 -1122.40186443376 -0.000000000874 -1122.40186443379 -0.000000000030 -1122.40186443383 -0.000000000039 -1122.40186443381 0.000000000023 -1122.40186443 19 1.120021082854e+03 -5.367322195868e+03 1.758410892920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38542841e+00 3.46758601e-01 1.42894132e+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 16 8 8 7 7 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 0.069424750 0.029438826 0.087118074 -0.112753726 0.118590030 -0.063317062 -0.003503313 -0.161383821 -0.065966843 0.008867749 0.013278190 0.000701468 -0.021134293 -0.009737649 0.048731251 0.002830943 0.010146270 -0.001475803 -0.017138854 -0.014774482 -0.000929208 0.029471236 -0.019266840 0.000463060 0.028742192 0.043459006 -0.000746313 -0.003852258 0.024805374 0.000193456 0.017778112 -0.037464672 0.011342394 0.012957570 0.003721402 -0.002389712 -0.019606183 -0.006506282 0.001258577 -0.014547961 -0.002883232 0.000160919 0.022128072 0.004863080 0.000846252 -0.003478984 -0.002455566 -0.004246130 -0.002823337 -0.003363723 0.004033700 0.007719567 -0.003528842 -0.000109834 -0.013363222 0.005675741 -0.005589212 0.007259942 0.001134119 0.000006942 -0.007846766 -0.000662589 -0.002280392 -0.001861344 -0.006100357 0.000002478 0.000045461 0.005618129 -0.000169662 -0.002166382 0.009123351 -0.010794580 0.000602461 -0.005580035 -0.008067474 0.004621882 0.000654404 0.003366627 0.006231156 -0.007047658 0.010876222 -0.004795419 0.003378942 0.007499637 0.003903997 0.003827324 -0.002645935 0.003428503 0.001369917 -0.004071384 0.002858449 0.001671643 -0.003801513 0.161383821 0.030648085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.49511486200 -1122.49513855705 -0.000023695049 -1122.49513129097 0.000007266074 -1122.49513923142 -0.000007940441 -1122.49513950214 -0.000000270723 -1122.49513954516 -0.000000043020 -1122.49513955991 -0.000000014753 -1122.49513956042 -0.000000000513 -1122.49513956053 -0.000000000103 -1122.49513956051 0.000000000020 -1122.49513956 10 1.117909369233e+03 -5.271175232458e+03 1.711850838322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 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= 21321 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 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 -88.305146 -18.762814 -18.762440 -14.029074 -14.026902 -9.959118 -9.955992 -9.941249 -9.934518 -9.933770 -9.933088 -9.930882 -9.924106 -9.923740 -9.913939 -9.909840 -9.903942 -7.895677 -5.915265 -5.914364 -5.912713 -0.976292 -0.878471 -0.872894 -0.817657 -0.809125 -0.759668 -0.723474 -0.690753 -0.678509 -0.660304 -0.630834 -0.606663 -0.572633 -0.565400 -0.528926 -0.487762 -0.476805 -0.472279 -0.462726 -0.451385 -0.439584 -0.431196 -0.427344 -0.411397 -0.403597 -0.390539 -0.384843 -0.372451 -0.368891 -0.362869 -0.357649 -0.348362 -0.344735 -0.321364 -0.314797 -0.307569 -0.276770 -0.270882 -0.248290 -0.240507 -0.237211 -0.235807 -0.231882 -0.224079 -0.175899 -0.092227 -0.081146 -0.056868 -0.039721 -0.009672 0.004259 0.012949 0.037058 0.057890 0.067152 0.080326 0.089212 0.099912 0.104637 0.119608 0.123628 0.129466 0.133803 0.141350 0.148067 0.150760 0.157631 0.169364 0.173246 0.188495 0.198829 0.208071 0.213705 0.224319 0.230476 0.241678 0.249055 0.262459 0.265701 0.270703 0.276357 0.291467 0.299685 0.314067 0.320560 0.328103 0.338414 0.340116 0.351065 0.355933 0.360820 0.365910 0.367947 0.380615 0.382762 0.386527 0.394635 0.408255 0.410610 0.422727 0.423169 0.432892 0.447931 0.452181 0.465547 0.473991 0.481860 0.494728 0.514551 0.531065 0.545138 0.548894 0.573583 0.581350 0.586625 0.598838 0.610297 0.613423 0.634701 0.638661 0.668749 0.697650 0.709252 0.716213 0.734131 0.750368 0.769660 0.784601 0.792129 0.803379 0.826913 0.837836 0.848388 0.854099 0.895714 0.903446 0.926585 0.931344 0.946609 0.975152 0.986792 0.989415 0.993978 1.020907 1.028193 1.043293 1.068435 1.094399 1.103025 1.112803 1.117207 1.133547 1.177152 1.207477 1.212979 1.228950 1.260866 1.297138 1.336332 1.428581 1.452884 1.469893 1.541540 1.569338 5.045944 5.072041 5.130337 7.382137 22.259922 22.478619 22.534363 22.562428 22.565255 22.593055 22.614374 22.654684 22.697769 22.710046 22.765912 22.786218 31.379251 31.552250 41.427806 41.454646 191.624206 121.098355 29.118707 29.119048 22.047680 22.048256 15.952319 15.955817 15.953638 15.957510 15.953383 15.957569 15.954005 15.954329 15.954806 15.955154 15.954131 15.953691 18.408081 17.470683 17.476033 17.477660 2.554843 2.842327 1.785327 2.064173 1.554252 1.546336 1.706402 1.620208 1.751481 1.483742 2.358652 1.566830 1.523316 1.640644 1.612189 1.416288 1.474840 1.399420 1.305281 1.879932 1.451086 1.512981 1.224221 1.441770 1.537296 1.895565 1.737314 1.320698 1.099977 1.081921 1.237063 1.304688 1.262289 1.472330 1.460795 1.103124 1.213340 1.901600 2.133165 2.095137 1.940343 1.605100 1.794196 1.761134 1.560214 1.649930 3.237002 1.466661 2.328922 2.294330 2.791316 2.574293 1.757014 1.282570 1.307478 1.269726 1.279591 1.222112 1.288207 1.329009 1.253470 1.765114 1.161672 1.161560 1.138732 1.276409 1.246953 1.313307 1.459568 1.385570 1.411450 1.175144 1.513644 1.203970 1.469045 1.309574 1.561448 1.641037 1.458802 1.556811 1.820415 1.415051 1.425106 1.720123 1.530781 1.899264 1.580363 1.922881 2.014457 1.742869 1.877173 1.807351 1.523096 2.103267 1.711385 2.125232 1.923135 1.886574 2.431206 1.890318 1.790402 1.809137 1.892011 2.224527 2.149635 2.144006 1.835279 1.859892 2.468365 2.161943 2.257112 2.166528 2.194999 2.233660 2.172919 2.825974 2.118778 2.270152 3.044188 2.680480 2.738313 2.385758 2.503757 2.614811 2.387709 2.397025 2.432017 2.466345 2.344732 2.454170 2.623972 2.500879 2.817186 2.751826 3.033952 2.928163 3.082799 2.827202 2.713211 3.042586 2.870145 3.005607 2.895774 2.669247 2.922047 2.857196 2.679602 2.937097 2.682255 2.842979 2.908734 2.862853 2.885089 2.710821 3.049786 3.161263 2.963349 2.855931 2.997802 4.396656 3.108596 2.957535 4.208333 4.629317 13.823745 13.870773 13.871496 29.748370 57.410538 57.405901 57.389655 57.405429 57.396762 57.405174 57.408231 57.403927 57.401901 57.400760 57.391945 57.377754 80.078049 80.069746 105.856321 105.852431 495.398872 1.117909369233D+03 PT5495.800S 2017-05-30T02:48:33.000+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 S O O N N 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 1.122072 -0.552064 -0.563856 -0.266430 -0.817726 0.307347 0.395463 0.362839 -0.303637 -0.406957 -0.383854 -0.406723 -0.260098 -0.279420 -0.245644 -0.651851 -0.656228 0.267267 0.285241 0.258494 0.279895 0.235349 0.241812 0.221020 0.231649 0.214372 0.221554 0.229260 0.214986 0.353610 0.352259 0.00000 -9.95912 -9.95599 -9.94125 -9.93452 -9.93377 -9.93309 -9.93088 -9.92411 -9.92374 -9.91394 -9.90984 -9.90394 -7.89568 -5.91526 -5.91436 -5.91271 -0.97629 -0.87847 -0.87289 -0.81766 -0.80913 -0.75967 -0.72347 -0.69075 -0.67851 -0.66030 -0.63083 -0.60666 -0.57263 -0.56540 -0.52893 -0.48776 -0.47681 -0.47228 -0.46273 -0.45138 -0.43958 -0.43120 -0.42734 -0.41140 -0.40360 -0.39054 -0.38484 -0.37245 -0.36889 -0.36287 -0.35765 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74105 1.22735 0.97811 1.00484 1.14255 0.60245 1.79799 1.79660 1.79569 0.20906 0.20833 0.20986 0.71133 0.70276 0.67683 0.49803 0.33190 0.44276 1.13286 0.85889 0.97952 1.01072 1.07754 0.97676 1.20863 0.42553 0.36326 0.50631 1.13287 0.85891 0.97865 1.01988 1.23329 0.99103 1.03694 0.50157 0.38463 0.39818 1.15917 0.83111 0.81057 0.75145 0.92407 1.10644 1.03499 0.07336 0.28216 0.22262 1.15967 0.83075 0.85882 0.86398 1.16615 0.94630 0.86146 0.55658 0.25165 0.20959 1.17433 0.81377 0.74995 0.47960 0.89792 0.91367 0.79628 -0.15659 -0.08260 0.23459 1.17435 0.81376 0.75399 0.46949 0.88989 0.93240 0.78275 -0.37567 -0.09346 0.18541 1.17439 0.81391 0.76120 0.35601 0.84188 0.91871 0.80344 -0.12923 -0.05928 0.20829 1.17444 0.81370 0.74193 0.65862 0.78436 0.92322 0.85689 -0.05558 0.09326 0.26738 1.17439 0.81396 0.75571 0.55382 0.95255 0.91747 0.74109 0.14644 0.07083 0.23738 1.17433 0.81401 0.74955 0.56618 0.95796 0.89696 0.77456 0.18177 0.07020 0.22348 1.17433 0.81406 0.74766 0.54951 0.93266 0.90283 0.79670 0.10655 0.07579 0.27205 1.17438 0.81402 0.75467 0.56519 0.95682 0.91646 0.74292 0.11740 0.02424 0.22094 1.17441 0.81406 0.75437 0.54747 0.91582 0.93973 0.74884 -0.02437 0.14968 0.24050 1.17438 0.81414 0.75136 0.54136 0.90359 0.94378 0.76810 -0.04672 0.16390 0.24683 1.17427 0.81435 0.73348 0.70644 0.84342 0.91781 0.92125 0.14699 0.19459 0.20027 1.17428 0.81432 0.73178 0.72174 0.95349 0.90475 0.81914 0.22117 0.19308 0.12772 0.51528 0.21082 0.50916 0.21264 0.51695 0.24005 0.50450 0.19315 0.51571 0.25687 0.51457 0.24382 0.51151 0.23934 0.50967 0.28341 0.51215 0.25752 0.51046 0.26876 0.51309 0.22273 0.51264 0.25806 0.48836 0.19121 0.48613 0.17831 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 S O O N N 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 0.922523 -0.540023 -0.535941 -0.195943 -0.704947 0.179081 0.467091 0.310669 -0.258222 -0.363641 -0.408991 -0.372148 -0.287062 -0.260507 -0.260710 -0.652881 -0.661470 0.273899 0.278198 0.242996 0.302350 0.227419 0.241604 0.249152 0.206921 0.230328 0.220785 0.264185 0.229298 0.320426 0.335558 0.00000 2.52698957e+00 1.48747567e-01 1.23954257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4230 0.3781 3.1506 7.1641 -108.8442 -99.7954 -108.6320 4.1960 -12.6520 -0.4185 -3.0870 5.9618 -2.8748 4.1960 -12.6520 -0.4185 223.3416 -14.1794 4.1982 35.4421 -38.7151 50.6404 10.3296 -5.9830 -3.4618 22.0006 -5100.5490 -1189.3064 -384.8712 184.2054 -85.9650 -1.9163 -67.6111 77.2523 -81.5280 -1040.9676 -819.2835 -314.5256 -87.0841 19.2949 1.5332 0 -1122.4951396 8.366E-9 3.145E-5 -2.2951027,4.4324359,-2.1373332,3.1196038,-9.4064468,-0.3111101 C01 [X(C12H14N2O2S1)] 2.5269896 0.1487476 1.2395426 @ 0.000138130 -0.000020271 0.000087411 -0.000031345 0.000054470 0.000012438 0.000019358 -0.000013434 -0.000009566 -0.000016749 0.000059240 -0.000035626 -0.000093260 0.000045669 -0.000055767 -0.000037861 -0.000026999 -0.000004975 0.000026625 0.000030253 0.000011294 -0.000012587 -0.000056932 0.000017747 -0.000121393 -0.000037311 -0.000016298 0.000003783 0.000021708 -0.000002471 0.000009124 -0.000014045 -0.000000984 0.000034704 0.000021881 0.000016861 0.000029075 0.000016670 -0.000022822 -0.000047081 0.000001025 -0.000003592 0.000002175 -0.000004053 -0.000006091 0.000033854 -0.000014272 -0.000023182 0.000018243 -0.000011667 0.000059629 0.000010263 -0.000013943 -0.000003800 0.000004374 0.000001433 0.000007439 -0.000012707 -0.000009057 -0.000003351 0.000003843 0.000001141 0.000006958 -0.000000889 -0.000000927 0.000004695 0.000000644 0.000000510 -0.000007984 -0.000004899 -0.000005555 0.000008627 -0.000004268 -0.000006547 0.000010912 -0.000004058 -0.000007792 -0.000006108 -0.000011536 -0.000009556 -0.000001397 0.000002099 0.000009692 -0.000014456 0.000004749 -0.000020219 -0.000013728 0.000037244 -0.000005435 -0.000002223 0.000020347 0.000014324 -0.000009590 236.2055999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000065077 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8630.inp" -scrdir="/scratch/" chk=000065077-Freq.chk nprocshared=8 mem=31GB #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 000065077 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 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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| 0.000148 0.000051 0.051579 0.013017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.308576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.9198563571 206 476 206 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631457 0.000000 1.628483 2.827124 0.000000 6.690796 7.756623 7.158405 0.000000 1.844063 2.853165 2.730832 6.994532 0.000000 4.235864 5.277200 4.847578 2.487993 4.763829 0.000000 2.915188 4.180034 3.432788 3.808993 3.490412 1.457635 0.000000 5.424707 6.622560 5.790209 1.420893 5.736592 1.456171 2.511428 0.000000 1.901003 2.840173 2.944118 4.932031 2.902756 2.447024 1.433248 3.785828 0.000000 4.675669 5.311646 5.557003 2.918864 5.394502 1.432064 2.491276 2.523140 2.778454 0.000000 3.260796 4.806020 3.176790 4.302691 3.526179 2.501644 1.431622 2.882287 2.533644 3.795741 0.000000 5.568373 6.982061 5.590183 2.470211 5.725968 2.463592 2.843425 1.408536 4.273949 3.780902 2.461064 0.000000 2.769992 2.946461 4.024392 5.176956 3.837954 2.867037 2.503513 4.323021 1.389714 2.444216 3.820462 5.148331 0.000000 4.655685 6.197997 4.429971 3.773596 4.762387 2.842724 2.439997 2.465579 3.782461 4.266954 1.395969 1.423125 4.940303 0.000000 4.119827 4.356563 5.238901 4.313308 5.036611 2.473692 2.882975 3.808221 2.414263 1.396975 4.310220 4.933260 1.425631 5.125182 0.000000 7.891286 9.048765 8.152786 1.471146 8.184973 3.788459 4.976942 2.482731 6.212070 4.307491 5.174902 2.893180 6.552014 4.307427 5.702082 0.000000 7.171414 8.085515 7.908201 1.481798 7.275616 3.136491 4.477276 2.504248 5.381396 3.150964 5.169433 3.619719 5.397815 4.817695 4.401450 2.458677 0.000000 5.767177 6.352809 6.609897 2.561993 6.455449 2.175743 3.472474 2.732604 3.870686 1.093734 4.662910 4.115393 3.434870 4.891035 2.158619 3.856050 2.621482 0.000000 2.811750 4.433944 2.364980 5.394926 3.007000 3.492059 2.191637 3.974607 2.795390 4.674471 1.092363 3.452186 4.179097 2.168179 4.954130 6.238038 6.230446 5.616901 0.000000 6.621271 8.062401 6.548350 2.712943 6.687988 3.462603 3.936449 2.172603 5.367472 4.681377 3.435656 1.093900 6.220639 2.174025 5.917165 2.566494 3.862574 4.837854 4.334221 0.000000 2.815791 2.360236 4.187978 6.250928 3.973650 3.961711 3.480397 5.417566 2.156546 3.446929 4.687680 6.210933 1.094992 5.902430 2.209567 7.632639 6.397778 4.354472 4.859880 7.291047 0.000000 5.254355 6.857101 4.752600 4.643030 5.220551 3.937973 3.434561 3.445087 4.682826 5.360708 2.157581 2.175061 5.920720 1.095594 6.195448 4.931127 5.711775 5.964388 2.493902 2.480781 6.831194 0.000000 4.950433 4.884254 6.130567 4.957213 5.905533 3.464260 3.976140 4.689818 3.405648 2.168178 5.401441 5.904429 2.183264 6.189090 1.094257 6.310707 4.865708 2.493781 6.028168 6.840001 2.543827 7.265301 0.000000 7.839533 9.039947 7.901358 2.121239 8.291091 3.943128 4.979389 2.678164 6.246409 4.573944 5.027390 2.788493 6.678049 4.086685 5.925139 1.102603 3.405488 4.226227 6.037956 2.403045 7.752301 4.609680 6.578507 0.000000 8.305011 9.559497 8.527539 2.169305 8.374979 4.368388 5.417749 2.954898 6.728962 5.063691 5.410587 2.998353 7.199567 4.378555 6.453786 1.115116 2.840708 4.711830 6.430888 2.366223 8.289309 4.834260 7.125455 1.801383 0.000000 8.722980 9.774203 9.067138 2.105282 9.076743 4.521663 5.828363 3.378935 6.960824 4.742350 6.174339 3.974171 7.120675 5.382790 6.103098 1.104997 2.631081 4.057842 7.250584 3.663481 8.169355 6.030114 6.547128 1.788038 1.791481 0.000000 7.777122 8.778723 8.480774 2.147557 7.646523 3.906473 5.104195 3.072361 6.091449 4.136534 5.592609 3.869007 6.237676 5.078895 5.356069 2.671182 1.113167 3.712048 6.623859 3.889345 7.234270 5.842392 5.859977 3.729664 2.599756 2.861933 0.000000 6.452781 7.262283 7.362267 2.135806 6.498878 2.751859 3.987056 2.620875 4.687265 2.590878 4.862320 3.832863 4.602516 4.793620 3.659778 3.406714 1.099601 2.279891 5.861373 4.321281 5.548497 5.765121 4.128062 4.240782 3.779717 3.684522 1.786172 0.000000 7.937133 8.720685 8.717543 2.139654 8.171934 3.879554 5.298110 3.363635 6.083448 3.548337 6.100964 4.539703 5.893307 5.778695 4.711443 2.804439 1.106503 2.718212 7.169206 4.725628 6.836648 6.684374 4.950622 3.732496 3.344616 2.524128 1.796587 1.791931 0.000000 2.395376 2.857147 3.585428 7.388281 1.033795 5.184577 4.071690 6.236396 3.299457 5.604969 4.351667 6.392663 3.911760 5.569381 5.091394 8.662279 7.477780 6.635475 3.968873 7.363258 3.871837 6.102247 5.835386 8.870366 8.861365 9.490299 7.840766 6.597219 8.325529 0.000000 2.364725 3.327552 2.689778 7.764277 1.034346 5.578621 4.225961 6.449776 3.744683 6.315636 3.963630 6.249791 4.756876 5.127238 5.992884 8.869804 8.132432 7.381361 3.202714 7.152005 4.840210 5.388066 6.874086 8.906123 9.002845 9.812583 8.454116 7.409768 9.064770 1.723667 0.000000 C12H14N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,4,2,3,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s4s6;s1s7;s6;s7;s8;s9;s11s12;s10s13;s4;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8997773 0.2530871 0.2135750 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= 9045 NPrTT= 45548 LenC2= 8123 LenP2D= 26470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.88467638541 -1122.02299541245 -0.138319027039 -1121.58774608770 0.435249324748 -1121.90685452167 -0.319108433967 -1122.44558334716 -0.538728825491 -1122.42306024758 0.022523099580 -1122.31594093370 0.107119313883 -1122.48476986810 -0.168828934401 -1122.49495248427 -0.010182616176 -1122.49509661917 -0.000144134896 -1122.49513446115 -0.000037841977 -1122.49513714725 -0.000002686100 -1122.49516025755 -0.000023110300 -1122.49515968136 0.000000576182 -1122.49516072609 -0.000001044721 -1122.49516087964 -0.000000153554 -1122.49516092300 -0.000000043362 -1122.49516092570 -0.000000002698 -1122.49516092595 -0.000000000247 -1122.49516092597 -0.000000000027 -1122.49516092597 0.000000000006 -1122.49516092595 0.000000000020 -1122.49516093 22 1.117909361183e+03 -5.271175252890e+03 1.711850874424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 4160749568 MDV= 3933297244 LenX= 3933297244 LenY= 3933254367 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747195. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 6.99D+02 1.71D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 2.30D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 9.60D-01 1.08D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 5.20D-04 1.90D-03. 68 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 1.05D-07 2.86D-05. 12 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 9.14D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 2.93D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.228 -5.348 199.419 0.719 -2.571 102.845 479.446 -24.557 499.326 13.113 -0.843 191.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1505.200S 2017-05-30T02:52:08.000+02:00 -88.30515 -18.76281 -18.76244 -14.02909 -14.02690 -9.95912 -9.95598 -9.94124 -9.93452 -9.93377 -9.93309 -9.93089 -9.92411 -9.92374 -9.91393 -9.90983 -9.90393 -7.89568 -5.91527 -5.91437 -5.91272 -0.97629 -0.87847 -0.87289 -0.81766 -0.80912 -0.75967 -0.72347 -0.69075 -0.67851 -0.66030 -0.63084 -0.60666 -0.57263 -0.56540 -0.52892 -0.48776 -0.47680 -0.47228 -0.46272 -0.45139 -0.43959 -0.43120 -0.42734 -0.41140 -0.40360 -0.39054 -0.38484 -0.37245 -0.36889 -0.36287 -0.35765 -0.34836 -0.34473 -0.32136 -0.31479 -0.30757 -0.27677 -0.27088 -0.24829 -0.24051 -0.23721 -0.23581 -0.23188 -0.22408 -0.17589 -0.09222 -0.08115 -0.05687 -0.03972 -0.00967 0.00425 0.01294 0.03705 0.05789 0.06715 0.08033 0.08922 0.09992 0.10465 0.11961 0.12363 0.12947 0.13382 0.14135 0.14808 0.15076 0.15764 0.16937 0.17325 0.18851 0.19883 0.20809 0.21371 0.22433 0.23050 0.24167 0.24907 0.26248 0.26568 0.27068 0.27634 0.29151 0.29970 0.31406 0.32058 0.32812 0.33841 0.34011 0.35106 0.35591 0.36086 0.36590 0.36795 0.38059 0.38279 0.38652 0.39460 0.40825 0.41060 0.42272 0.42318 0.43289 0.44793 0.45217 0.46553 0.47401 0.48187 0.49472 0.51457 0.53106 0.54517 0.54891 0.57356 0.58132 0.58660 0.59883 0.61030 0.61341 0.63470 0.63866 0.66875 0.69764 0.70925 0.71623 0.73413 0.75039 0.76966 0.78463 0.79216 0.80337 0.82691 0.83781 0.84838 0.85409 0.89570 0.90344 0.92658 0.93133 0.94661 0.97517 0.98678 0.98945 0.99396 1.02092 1.02819 1.04330 1.06843 1.09442 1.10303 1.11281 1.11721 1.13355 1.17712 1.20748 1.21299 1.22898 1.26085 1.29715 1.33633 1.42858 1.45286 1.46989 1.54156 1.56931 5.04594 5.07204 5.13036 7.38214 22.25992 22.47862 22.53436 22.56243 22.56525 22.59305 22.61437 22.65469 22.69777 22.71005 22.76591 22.78622 31.37924 31.55225 41.42781 41.45465 191.62420 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 S O O N N 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 0.922344 -0.540014 -0.535889 -0.195994 -0.704895 0.178998 0.467213 0.310774 -0.258212 -0.363445 -0.409079 -0.372343 -0.287102 -0.260555 -0.260683 -0.652876 -0.661429 0.273885 0.278167 0.243094 0.302366 0.227447 0.241612 0.249151 0.206919 0.230312 0.220769 0.264177 0.229286 0.320436 0.335564 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 S O O N N C C C C C C C C C C C C 0.922344 -0.540014 -0.535889 -0.195994 -0.048895 0.178998 0.467213 0.310774 -0.258212 -0.089559 -0.130912 -0.129249 0.015264 -0.033108 -0.019071 0.033506 0.052803 0.00000 2.45112253e+00 3.46644273e-01 1.34731456e+00 2.53228197e+02 -5.34836018e+00 1.99418662e+02 7.19329946e-01 -2.57066844e+00 1.02844827e+02 -1.4555 -0.0012 -0.0009 0.0010 4.6328 8.1616 43.9399 47.9724 72.4013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9366 47.9313 72.3784 109.0571 116.4824 138.5256 150.7721 169.6307 197.6256 217.3809 229.4799 243.5830 266.9664 282.4890 291.5170 315.8827 325.9958 346.3338 366.2486 415.5712 463.8900 469.6519 483.5904 507.3186 517.0235 537.2038 576.9215 586.3441 669.6583 717.3746 742.2690 779.0620 797.1442 801.7793 804.7927 826.9633 832.3085 889.5934 908.7000 928.8451 948.3931 979.2559 992.0789 1035.3161 1053.9414 1057.4601 1073.8193 1089.4012 1099.1816 1128.7332 1157.7380 1177.0610 1193.0859 1202.7105 1214.4675 1261.0732 1333.0741 1365.6767 1384.8593 1400.8805 1427.6353 1430.3891 1440.4369 1460.4769 1469.1082 1477.1767 1481.7679 1499.8297 1508.3594 1535.5566 1578.2041 1586.2891 1619.8547 2903.3685 2923.6574 3019.1272 3030.3485 3093.7338 3117.5867 3136.6099 3144.2563 3156.9612 3162.0102 3174.0669 3178.0254 3359.6412 3526.8343 5.4017 5.1169 2.3034 3.3129 2.6979 1.7974 3.5422 3.8051 2.3708 2.7218 6.8387 2.2709 1.3401 4.2527 2.8029 4.7597 3.9281 3.8633 3.2199 10.0475 4.2062 3.3438 4.0641 5.8972 5.0120 5.3298 5.4774 3.1880 4.6743 5.8918 1.5541 5.1170 1.6947 1.6213 3.5806 4.5649 3.0898 1.4907 4.8028 4.1385 1.3429 1.3451 1.3345 3.4398 1.4929 1.5159 1.8831 1.3814 1.7422 1.4281 1.5800 1.4113 1.6499 1.9086 2.0408 1.8747 2.0189 3.3629 5.0154 2.5264 1.2641 2.2478 1.5953 1.5375 1.0786 1.0800 1.0636 1.3891 2.5333 1.0895 6.6404 5.2629 7.1010 1.0522 1.0492 1.0883 1.0796 1.1003 1.0959 1.0873 1.0869 1.0916 1.0925 1.0982 1.0970 1.0414 1.0998 0.0061 0.0069 0.0071 0.0232 0.0216 0.0203 0.0474 0.0645 0.0546 0.0758 0.2122 0.0794 0.0563 0.1999 0.1403 0.2798 0.2460 0.2730 0.2545 1.0223 0.5333 0.4346 0.5600 0.8942 0.7894 0.9062 1.0741 0.6458 1.2350 1.7864 0.5045 1.8298 0.6345 0.6141 1.3664 1.8393 1.2611 0.6951 2.3366 2.1037 0.7117 0.7600 0.7739 2.1724 0.9771 0.9987 1.2793 0.9659 1.2402 1.0720 1.2478 1.1521 1.3837 1.6266 1.7734 1.7565 2.1139 3.6954 5.6671 2.9211 1.5179 2.7097 1.9502 1.9322 1.3716 1.3885 1.3759 1.8410 3.3958 1.5136 9.7448 7.8026 10.9779 5.2259 5.2841 5.8446 5.8413 6.2049 6.2758 6.3027 6.3309 6.4097 6.4357 6.5185 6.5281 6.9256 8.0598 0.6306 1.3322 4.7851 7.2710 2.7383 22.5816 0.4086 4.7461 5.6381 4.0782 2.3018 5.3204 0.6206 3.3525 16.9194 3.4244 3.0654 4.9256 2.1673 82.5640 121.8147 9.6286 1.1038 19.8656 17.2988 6.5704 9.3683 2.2212 5.8152 10.9776 3.7713 1.8258 60.1414 80.6316 189.2079 8.2370 5.1631 4.5470 91.9992 15.2276 1.2214 1.7090 4.0406 58.4266 18.4710 37.8567 3.3151 6.8699 0.5974 39.6053 5.2249 12.0828 5.2677 12.3620 15.8136 13.8493 16.8175 56.7121 60.8383 13.1470 13.1592 16.1440 27.6180 24.8744 35.2174 20.3313 12.6792 12.6888 30.7685 31.5859 102.2299 21.2354 12.6525 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