Gaussian 09 GINC-KIMIK2070 CBGUSER 000233212 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20258.inp" -scrdir="/scratch/" chk=000233212.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233212 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 11 6 6 9 10 11 12 8 10 12 11 14 13 22 23 15 17 18 16 24 16 25 26 19 27 20 28 21 29 21 30 31 1.2002 1.2008 1.2129 1.2129 1.484 1.4358 1.4394 1.5004 1.4218 1.5136 1.3784 1.5067 1.3797 1.5096 1.1171 1.1166 1.4151 1.4025 1.4013 1.4139 1.0931 1.39 1.0938 1.0932 1.3969 1.0925 1.398 1.0899 1.3992 1.0892 1.3985 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 3 3 4 8 8 10 7 7 11 5 5 5 13 13 22 1 1 5 2 2 5 6 6 7 9 9 17 8 8 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 10 11 11 4 12 12 10 12 12 11 14 14 13 22 23 22 23 23 5 7 7 5 8 8 7 15 15 17 18 18 16 24 24 16 25 25 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 123.0774 123.405 113.0578 127.0142 116.4947 116.4621 108.7321 119.572 131.6958 108.9982 121.7622 129.2396 110.7247 108.4106 108.2122 110.8364 111.4366 107.0807 125.2783 130.1673 104.549 124.9564 130.4177 104.6132 121.9673 118.4366 119.5961 119.7895 120.1652 120.045 117.9469 121.2063 120.8467 120.0094 119.7044 120.2862 121.113 119.1267 119.7604 119.8702 119.9421 120.1853 119.8278 120.2128 119.9586 120.1198 119.8447 120.0355 120.1539 119.8338 120.0122 119.9789 119.9921 120.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 4 4 10 10 12 12 8 8 12 12 8 8 10 10 7 7 14 14 7 7 11 11 5 5 22 22 23 23 6 6 7 7 9 9 18 18 9 9 17 17 8 8 24 24 12 12 25 25 13 13 27 27 13 13 28 28 17 17 29 29 18 18 30 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 22 23 13 22 23 1 7 1 7 2 8 2 8 7 15 7 15 11 14 11 14 1 5 1 5 6 15 6 15 2 5 2 5 16 24 16 24 17 18 17 18 17 18 16 25 16 25 19 27 19 27 20 28 20 28 15 26 15 26 14 26 14 26 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 81.2 -40.5872 -156.3982 -90.4752 147.7375 31.9265 6.0201 -174.7567 178.4719 -2.3049 -6.6022 174.5831 -179.0255 2.1597 -92.7206 87.3153 89.1007 -90.8634 -0.2551 179.7889 179.8492 -0.1068 -179.3242 1.5056 0.5543 -178.6159 -179.7449 0.2189 0.3874 -179.6488 -179.8194 -1.0953 0.1323 178.8564 -0.0609 179.9956 179.9928 0.0493 -81.3882 98.4207 38.9634 -141.2277 158.1109 -22.0802 179.7989 -0.2399 -0.1661 179.7951 -179.5042 1.0594 0.6867 -178.7497 179.4422 -0.8872 -0.7494 178.9212 0.1153 -179.866 -179.941 0.0778 -0.0038 179.9773 -179.9648 0.0163 -0.1727 179.9209 179.2623 -0.6441 0.299 -179.8069 -179.3724 0.5216 -0.2774 179.8579 179.6288 -0.2358 0.2141 -179.9212 -179.6797 0.1849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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= 10731 NPrTT= 56416 LenC2= 9401 LenP2D= 30766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00331 0.00527 0.00770 0.01058 0.01297 0.01491 0.01599 0.01626 0.01819 0.01988 0.02043 0.02069 0.02079 0.02093 0.02104 0.02105 0.02110 0.02112 0.02115 0.02132 0.02178 0.02288 0.03822 0.04283 0.05115 0.06333 0.09177 0.10000 0.13304 0.15624 0.15893 0.15979 0.15995 0.16000 0.16001 0.16007 0.16010 0.20967 0.21944 0.21998 0.22034 0.22236 0.23389 0.23566 0.24086 0.24273 0.24927 0.24952 0.25011 0.25091 0.25369 0.25805 0.28119 0.28636 0.30737 0.31406 0.31729 0.31827 0.32236 0.34016 0.34392 0.34448 0.34457 0.34520 0.34843 0.34867 0.34938 0.34962 0.36265 0.37835 0.39498 0.40864 0.41686 0.41717 0.42398 0.43394 0.45327 0.45698 0.45811 0.45921 0.47504 0.48787 0.58560 0.97834 1.02931 1.03587 RFO step: Lambda=-6.11458518D-08. 1 2 3 0.00204908 0.00000158 0.00000000 0.00000096 0.00000025 0.00000025 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 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 D73 D74 D75 D76 D77 D78 D79 D80 2.36359 2.37293 2.44169 2.42541 2.79942 2.69679 2.67670 2.81259 2.67907 2.85969 2.65475 2.83544 2.64953 2.88475 2.08528 2.08586 2.67654 2.67930 2.67900 2.67922 2.06754 2.66867 2.06663 2.06777 2.66986 2.07196 2.67018 2.07237 2.67322 2.07040 2.67309 2.07050 2.07078 2.15140 2.16320 1.96617 2.18672 2.03846 2.05736 1.88353 2.06600 2.33177 1.89767 2.14219 2.24332 1.97024 1.85863 1.85664 1.93406 1.93459 1.90611 2.16902 2.27957 1.83405 2.19502 2.24680 1.84134 2.13987 2.04371 2.09910 2.09929 2.09975 2.08414 2.05755 2.09959 2.12599 2.09588 2.07387 2.11343 2.10500 2.09629 2.08189 2.09905 2.08474 2.09935 2.09961 2.08514 2.09840 2.09654 2.09151 2.09513 2.09593 2.09216 2.09508 2.09109 2.09595 2.09615 1.54018 -0.58594 -2.61758 -1.52124 2.63582 0.60419 -0.00311 -3.11262 3.06643 -0.04308 -0.06894 3.07969 -3.13791 0.01072 -2.49763 0.67824 0.68046 -2.42686 -0.05502 3.08446 -3.13951 -0.00003 -3.04678 0.05989 0.02541 3.13208 -3.07676 0.02950 0.13989 -3.03703 -3.10530 0.02897 0.03856 -3.11035 -0.02316 3.12972 3.11588 -0.01443 -1.55127 1.58866 0.53174 -2.61151 2.65106 -0.49219 3.07279 -0.06393 -0.03537 3.11109 3.13815 0.00758 -0.00180 -3.13237 -3.13827 -0.00541 0.00168 3.13454 0.01719 -3.12728 -3.13587 0.00285 0.01144 -3.12731 -3.13513 0.00931 0.00198 3.14071 3.13246 -0.01199 -0.00175 -3.13971 -3.13454 0.01068 -0.00202 3.13810 -3.14075 -0.00063 0.00191 -3.13821 3.13986 -0.00026 -0.00002 -0.00002 0.00010 0.00008 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00007 0.00003 0.00003 0.00000 -0.00003 -0.00010 0.00000 0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00007 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00005 0.00004 -0.00003 0.00000 0.00003 0.00002 0.00004 -0.00006 0.00003 -0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00007 -0.00001 -0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00006 -0.00008 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00039 0.00039 0.00044 0.00041 0.00041 0.00025 -0.00013 0.00023 -0.00015 0.00010 0.00010 0.00012 0.00012 -0.00150 -0.00139 -0.00147 -0.00136 -0.00006 -0.00011 0.00005 0.00000 -0.00029 0.00012 -0.00042 -0.00001 0.00006 -0.00005 0.00020 0.00009 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00007 -0.00006 0.00044 0.00051 0.00045 0.00052 0.00048 0.00054 0.00000 -0.00003 0.00010 0.00007 0.00001 -0.00008 -0.00005 -0.00015 -0.00001 -0.00006 0.00005 0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00010 -0.00004 -0.00008 -0.00002 0.00002 -0.00002 0.00012 0.00008 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00006 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00013 0.00010 -0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00008 0.00009 0.00002 0.00001 0.00000 0.00000 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0.00165 0.00163 0.00169 0.00123 0.00121 0.00127 -0.00010 -0.00023 0.00028 0.00015 0.00021 0.00010 -0.00017 -0.00028 -0.00132 -0.00127 -0.00117 -0.00112 -0.00023 -0.00018 -0.00027 -0.00022 -0.00008 0.00006 -0.00004 0.00010 0.00015 0.00011 0.00011 0.00007 0.00020 0.00031 0.00014 0.00026 0.00019 0.00006 0.00025 0.00012 0.00161 0.00165 0.00150 0.00155 0.00152 0.00156 -0.00003 0.00012 0.00001 0.00017 -0.00001 -0.00024 -0.00005 -0.00028 -0.00008 -0.00022 -0.00004 -0.00017 -0.00007 -0.00009 0.00007 0.00004 -0.00003 -0.00001 -0.00019 -0.00017 0.00008 0.00004 0.00031 0.00028 0.00009 0.00002 0.00023 0.00016 -0.00003 0.00003 0.00001 0.00006 -0.00006 -0.00011 0.00001 -0.00004 2.36363 2.37295 2.44188 2.42555 2.79945 2.69682 2.67664 2.81250 2.67903 2.85980 2.65489 2.83545 2.64954 2.88478 2.08526 2.08582 2.67661 2.67939 2.67898 2.67925 2.06754 2.66863 2.06666 2.06776 2.66985 2.07197 2.67025 2.07237 2.67329 2.07042 2.67308 2.07051 2.07080 2.15145 2.16317 1.96617 2.18662 2.03851 2.05741 1.88346 2.06599 2.33185 1.89772 2.14230 2.24317 1.97042 1.85843 1.85664 1.93410 1.93454 1.90613 2.16898 2.27961 1.83406 2.19509 2.24673 1.84134 2.13997 2.04374 2.09897 2.09927 2.09979 2.08413 2.05749 2.09955 2.12609 2.09600 2.07370 2.11347 2.10498 2.09634 2.08186 2.09904 2.08474 2.09935 2.09963 2.08515 2.09837 2.09656 2.09152 2.09510 2.09593 2.09215 2.09510 2.09108 2.09595 2.09616 1.54182 -0.58431 -2.61589 -1.52002 2.63703 0.60546 -0.00321 -3.11285 3.06670 -0.04294 -0.06873 3.07979 -3.13808 0.01044 -2.49894 0.67697 0.67929 -2.42798 -0.05525 3.08428 -3.13977 -0.00024 -3.04686 0.05995 0.02537 3.13218 -3.07661 0.02961 0.14001 -3.03696 -3.10511 0.02928 0.03870 -3.11009 -0.02297 3.12978 3.11613 -0.01431 -1.54966 1.59031 0.53325 -2.60996 2.65258 -0.49062 3.07276 -0.06381 -0.03536 3.11126 3.13815 0.00734 -0.00184 -3.13265 -3.13835 -0.00562 0.00164 3.13437 0.01712 -3.12737 -3.13581 0.00289 0.01141 -3.12731 -3.13532 0.00914 0.00206 3.14076 3.13277 -0.01171 -0.00166 -3.13969 -3.13432 0.01084 -0.00205 3.13812 -3.14074 -0.00057 0.00185 -3.13832 3.13988 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.007200 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146593e-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 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 11 6 6 9 10 11 12 8 10 12 11 14 13 22 23 15 17 18 16 24 16 25 26 19 27 20 28 21 29 21 30 31 1.2508 1.2557 1.2921 1.2835 1.4814 1.4271 1.4164 1.4884 1.4177 1.5133 1.4048 1.5004 1.4021 1.5265 1.1035 1.1038 1.4164 1.4178 1.4177 1.4178 1.0941 1.4122 1.0936 1.0942 1.4128 1.0964 1.413 1.0966 1.4146 1.0956 1.4145 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 3 3 4 8 8 10 7 7 11 5 5 5 13 13 22 1 1 5 2 2 5 6 6 7 9 9 17 8 8 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 10 11 11 4 12 12 10 12 12 11 14 14 13 22 23 22 23 23 5 7 7 5 8 8 7 15 15 17 18 18 16 24 24 16 25 25 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 123.2661 123.9421 112.6534 125.2896 116.7952 117.8783 107.918 118.3731 133.6008 108.7286 122.7385 128.5328 112.8865 106.4915 106.3778 110.8138 110.8441 109.2119 124.2759 130.6096 105.0835 125.7653 128.7324 105.5009 122.6057 117.0958 120.2693 120.2802 120.307 119.4127 117.8889 120.2976 121.8102 120.085 118.824 121.0904 120.6077 120.1088 119.2833 120.2665 119.4469 120.2836 120.2988 119.4697 120.2297 120.1231 119.8348 120.0418 120.0882 119.8719 120.0395 119.8105 120.0889 120.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 4 4 10 10 12 12 8 8 12 12 8 8 10 10 7 7 14 14 7 7 11 11 5 5 22 22 23 23 6 6 7 7 9 9 18 18 9 9 17 17 8 8 24 24 12 12 25 25 13 13 27 27 13 13 28 28 17 17 29 29 18 18 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 22 23 13 22 23 1 7 1 7 2 8 2 8 7 15 7 15 11 14 11 14 1 5 1 5 6 15 6 15 2 5 2 5 16 24 16 24 17 18 17 18 17 18 16 25 16 25 19 27 19 27 20 28 20 28 15 26 15 26 14 26 14 26 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 88.2458 -33.5718 -149.9761 -87.1608 151.0216 34.6173 -0.1782 -178.3401 175.6934 -2.4686 -3.95 176.4533 -179.789 0.6143 -143.1034 38.8604 38.9873 -139.0489 -3.1523 176.7266 -179.8805 -0.0015 -174.5678 3.4314 1.4558 179.455 -176.2854 1.6903 8.0153 -174.009 -177.9208 1.6597 2.2093 -178.2101 -1.327 179.3196 178.5265 -0.8269 -88.8813 91.0237 30.4667 -149.6283 151.8947 -28.2003 176.058 -3.6631 -2.0265 178.2524 179.8029 0.4343 -0.1029 -179.4716 -179.8095 -0.3097 0.0964 179.5962 0.9847 -179.1797 -179.6723 0.1634 0.6556 -179.1814 -179.6297 0.5333 0.1133 179.9497 179.4766 -0.687 -0.1001 -179.8921 -179.5961 0.6119 -0.1159 179.7997 -179.9519 -0.0363 0.1092 -179.8063 179.9009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633395 0.000000 3.557307 6.669280 0.000000 3.511986 6.633810 2.171024 0.000000 2.343613 2.344001 5.066449 5.007272 0.000000 3.186181 6.074673 1.212882 1.212872 4.527738 0.000000 2.464796 3.557092 3.216501 3.191040 2.333348 2.518116 0.000000 3.557453 2.461323 4.484119 4.463930 2.331597 3.815665 1.421768 0.000000 2.953006 2.958168 6.177928 6.150828 1.484043 5.745481 3.770575 3.769397 0.000000 1.200207 3.542375 3.715829 3.671343 1.435794 3.182772 1.513644 2.386372 2.567046 0.000000 3.543894 1.200788 5.499932 5.464851 1.439395 4.894532 2.384601 1.506707 2.574169 2.398381 0.000000 3.206629 4.810648 2.312130 2.311722 3.693401 1.500395 1.378363 2.419837 5.095462 2.639428 3.688299 0.000000 3.498598 3.656283 6.415658 6.857760 2.463106 6.259612 4.445207 4.479505 1.509605 3.282030 3.371304 5.691854 0.000000 4.831714 3.161793 4.989725 4.986666 3.685132 4.328286 2.447518 1.379743 5.081804 3.705807 2.608428 2.828421 5.732029 0.000000 4.592027 5.215768 3.158053 3.183996 4.683335 2.505164 2.414357 2.778942 6.152442 3.883884 4.268630 1.415117 6.744543 2.441802 0.000000 5.237323 4.546207 4.421711 4.438595 4.671404 3.787497 2.791079 2.394027 6.138480 4.282474 3.848348 2.429463 6.753124 1.413911 1.390016 0.000000 3.268255 4.845264 5.973052 6.652984 3.219276 6.033836 4.729580 5.123131 2.519888 3.473108 4.323144 5.777205 1.402543 6.398069 6.954381 7.208877 0.000000 4.803213 3.687568 7.442089 8.018552 3.374722 7.325090 5.319685 5.033936 2.523615 4.401675 3.804894 6.585992 1.401328 6.108849 7.462154 7.252036 2.428775 0.000000 4.468772 5.814707 6.673858 7.671333 4.469786 6.943084 5.794431 6.144401 3.803943 4.688194 5.397932 6.739855 2.422790 7.318196 7.845647 8.089084 1.396884 2.799899 0.000000 5.686523 4.895773 8.013402 8.879928 4.583691 8.088933 6.285381 6.071757 3.806928 5.411427 4.994792 7.444357 2.422205 7.068824 8.299346 8.128941 2.798969 1.398025 2.422602 0.000000 5.550813 5.838190 7.670625 8.727821 5.031997 7.921448 6.494143 6.564876 4.307122 5.532598 5.682767 7.515445 2.797543 7.623363 8.476820 8.516897 2.422939 2.423719 1.399199 1.398478 0.000000 2.718340 3.913669 6.224180 5.979749 2.120733 5.757891 4.134146 4.417176 1.117115 2.738787 3.410959 5.350223 2.174065 5.770656 6.536121 6.701452 2.715693 3.368722 4.072866 4.533711 4.814904 0.000000 3.957082 2.643432 7.117321 6.943989 2.117808 6.588535 4.423690 4.110275 1.116643 3.429021 2.701613 5.788659 2.181271 5.296127 6.706119 6.494629 3.427172 2.662432 4.582738 4.044774 4.829013 1.796557 0.000000 5.716337 3.033012 6.061542 6.057768 4.223581 5.421344 3.443292 2.159040 5.481902 4.542156 2.908465 3.921530 6.108673 1.093110 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0.00806 -0.00014 0.00503 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85918 0.97524 0.84097 1.26334 1.09650 1.04952 0.39383 0.19553 0.34614 1.13245 0.85919 0.97595 0.83448 1.21040 1.13708 1.06110 0.34447 0.24455 0.35577 1.13264 0.85885 0.98999 0.89592 1.07539 1.22833 1.03366 0.34169 0.33757 0.23812 1.13264 0.85885 0.99003 0.89589 1.00968 1.32363 1.00396 0.30343 0.39620 0.21746 1.15930 0.83089 0.82834 0.72361 0.98465 0.97047 1.10231 0.17459 0.05576 0.40182 1.15949 0.83058 0.89665 0.58248 0.98929 1.02375 0.97074 0.25413 0.19175 0.09837 1.17426 0.81372 0.74718 0.52831 0.89599 0.92144 0.82071 0.04753 -0.14758 0.19574 1.17431 0.81373 0.75296 0.49134 0.89229 0.91967 0.81309 -0.00853 -0.23956 0.16808 1.17427 0.81419 0.72682 0.74697 0.76679 0.97716 0.90826 0.05774 0.26116 0.14363 1.17446 0.81382 0.79129 0.20233 0.86897 0.87018 0.78104 0.13825 0.07762 0.14192 1.17447 0.81386 0.79314 0.19814 0.89014 0.85320 0.77422 0.13421 0.10644 0.15642 1.17434 0.81374 0.76705 0.34996 0.93164 0.80003 0.85607 -0.07666 -0.04174 0.13205 1.17436 0.81399 0.75724 0.34875 0.84211 0.92261 0.83974 0.02958 -0.21898 -0.00500 1.17436 0.81399 0.75472 0.57399 0.88948 0.96307 0.77371 0.09812 0.17693 0.17825 1.17436 0.81406 0.75663 0.54063 0.91328 0.92137 0.79206 0.16777 0.04136 0.20174 1.17440 0.81413 0.75976 0.51435 0.90483 0.92543 0.78286 0.08890 0.01472 0.21035 1.17436 0.81400 0.75367 0.54915 0.85450 0.92345 0.85158 0.17383 0.12407 0.14831 1.17437 0.81403 0.75386 0.54171 0.84185 0.93612 0.84991 0.13047 0.20382 0.15660 1.17439 0.81411 0.75609 0.51437 0.83895 0.93723 0.84527 0.09378 0.14089 0.12611 1.17439 0.81412 0.75634 0.50971 0.84867 0.92611 0.84671 0.17187 0.04947 0.13395 1.17439 0.81414 0.75655 0.52080 0.84976 0.91357 0.85560 0.17555 -0.01408 0.18997 0.50383 0.24508 0.50384 0.25350 0.51049 0.21369 0.51038 0.22843 0.51364 0.23596 0.51409 0.21448 0.51749 0.23013 0.51872 0.24697 0.51910 0.24909 0.51908 0.24624 0.5489 3.7217 1.4289 4.0242 -104.7633 -128.4871 -118.2424 16.3765 4.0624 1.3593 12.4010 -11.3229 -1.0781 16.3765 4.0624 1.3593 50.5870 12.9726 -10.1393 -9.8307 53.2785 64.5887 -11.0746 5.9938 19.0566 11.9359 -5549.9214 -1876.1708 -689.9842 97.4010 14.2545 180.5748 82.6344 16.5550 37.8729 -1250.3669 -1032.2108 -431.5827 7.9757 5.8586 32.9878 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 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700403 0.000000 4.361588 7.138892 0.000000 2.907821 6.371010 2.287550 0.000000 2.368848 2.379543 5.691765 4.542615 0.000000 3.317939 6.129089 1.292084 1.283474 4.583476 0.000000 2.513644 3.592445 3.593111 2.949126 2.334639 2.538139 0.000000 3.592878 2.487139 4.751972 4.308505 2.322427 3.814048 1.417705 0.000000 2.951206 2.985903 6.918651 5.585197 1.481391 5.815043 3.771265 3.760560 0.000000 1.250759 3.570213 4.377723 3.175918 1.427082 3.258401 1.513281 2.370651 2.559362 0.000000 3.554977 1.255703 5.941613 5.135731 1.416450 4.905576 2.372183 1.500448 2.558135 2.366431 0.000000 3.297007 4.854434 2.370351 2.376760 3.725492 1.488360 1.404833 2.424117 5.130045 2.682489 3.694573 0.000000 3.598575 3.646754 7.436515 6.410338 2.506752 6.497734 4.557036 4.528625 1.526541 3.386198 3.377675 5.847369 0.000000 4.898190 3.161987 5.039447 5.061507 3.692481 4.329545 2.475001 1.402071 5.084988 3.719204 2.615004 2.844111 5.772187 0.000000 4.677615 5.245994 2.834030 3.537037 4.709273 2.478236 2.446542 2.792824 6.178341 3.919734 4.277860 1.416363 6.860739 2.458305 0.000000 5.325977 4.555426 4.224753 4.732207 4.692838 3.785713 2.832743 2.415689 6.156663 4.316357 3.858553 2.450655 6.827506 1.417781 1.412199 0.000000 3.494066 4.912224 7.293250 6.341100 3.351898 6.483387 5.000658 5.304000 2.554063 3.721524 4.422755 6.113540 1.417826 6.577572 7.244588 7.442858 0.000000 4.884507 3.573944 8.399666 7.578593 3.370723 7.514301 5.370941 5.003974 2.554270 4.459026 3.743050 6.676046 1.417668 6.045546 7.494784 7.223264 2.448312 0.000000 4.721519 5.860236 8.136236 7.450823 4.602228 7.479931 6.099762 6.337770 3.853834 4.955299 5.496941 7.127261 2.454704 7.503481 8.175782 8.341518 1.412827 2.826174 0.000000 5.826125 4.794967 9.141255 8.528851 4.616339 8.389371 6.407111 6.089315 3.854357 5.530884 4.967002 7.615468 2.455112 7.042210 8.398551 8.146554 2.826870 1.412998 2.447771 0.000000 5.761234 5.814490 9.023895 8.475074 5.123496 8.376713 6.728344 6.684530 4.363919 5.741083 5.727798 7.820105 2.837380 7.714509 8.713249 8.667069 2.450149 2.449805 1.414610 1.414538 0.000000 2.628360 3.945444 6.886396 5.284970 2.083336 5.747751 4.066532 4.366308 1.103485 2.661322 3.370561 5.316887 2.178332 5.744692 6.508638 6.683140 2.705843 3.417381 4.094302 4.595891 4.867174 0.000000 3.918059 2.663706 7.731215 6.350569 2.082064 6.580931 4.371780 4.067331 1.103789 3.371382 2.669943 5.764285 2.178945 5.266525 6.682763 6.471824 3.424976 2.697847 4.601360 4.089547 4.867903 1.799343 0.000000 5.761423 2.989748 6.113383 6.127842 4.204702 5.423268 3.459725 2.170399 5.454200 4.534568 2.897865 3.937963 6.087514 1.094096 3.459052 2.200553 7.043394 6.127166 7.906094 7.102575 7.935527 6.233786 5.446458 0.000000 5.431683 6.335861 2.544898 3.780152 5.738769 2.648064 3.427210 3.886260 7.192754 4.831073 5.368627 2.166945 7.847051 3.454728 1.093616 2.187540 8.127853 8.513867 9.015915 9.365624 9.600432 7.457720 7.737009 4.374410 0.000000 6.415759 5.311702 4.890435 5.646784 5.725930 4.645442 3.926836 3.413957 7.172353 5.408439 4.780231 3.437111 7.809735 2.182627 2.168700 1.094214 8.455069 8.100654 9.297388 8.976680 9.541696 7.739516 7.423608 2.543449 2.512222 0.000000 2.833555 5.366066 6.751385 5.638697 3.401666 5.934987 4.794250 5.371744 2.750713 3.404523 4.668983 5.792812 2.177355 6.706312 7.045013 7.435307 1.096432 3.439990 2.181874 3.923263 3.445238 2.501042 3.750961 7.310563 7.861073 8.490072 0.000000 5.357577 2.942914 8.741108 7.897381 3.435818 7.800249 5.460311 4.836128 2.751598 4.722763 3.459293 6.807406 2.177640 5.751987 7.496777 7.042683 3.440382 1.096650 3.922799 2.181631 3.444842 3.739586 2.484735 5.662395 8.557058 7.855295 4.342778 0.000000 5.095703 6.855410 8.294354 7.684152 5.410416 7.748072 6.688441 7.093872 4.729070 5.536250 6.386628 7.582862 3.445692 8.261684 8.675958 8.979092 2.176377 3.921782 1.095611 3.441411 2.180208 4.797127 5.553504 8.745424 9.433479 9.940418 2.510833 5.018404 0.000000 6.831212 5.180500 9.982540 9.468521 5.431986 9.256204 7.181209 6.696630 4.729875 6.432377 5.562639 8.384107 3.446259 7.506362 9.046612 8.655881 3.922528 2.176973 3.441454 1.095662 2.180160 5.545709 4.789544 7.420825 10.021026 9.402839 5.018920 2.510856 4.348053 0.000000 6.732454 6.785927 9.790662 9.381992 6.186910 9.235456 7.685056 7.638463 5.459729 6.751316 6.737424 8.711946 3.933189 8.600183 9.560338 9.511254 3.443067 3.442944 2.180879 2.180938 1.095811 5.942459 5.943296 8.792848 10.407882 10.343723 4.351061 4.350838 2.512486 2.512592 0.000000 0.5534592 0.1917962 0.1627025 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 9329 LenP2D= 30433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.189128628793 -985.576254087393 0.612874541400 -985.501190037301 0.075064050092 -984.305169789418 1.196020247884 -984.305142217204 0.000027572214 -983.123523094723 1.181619122481 -984.148013922925 -1.024490828202 -972.446703286453 11.701310636473 -986.333694305519 -13.886991019066 -986.070467381209 0.263226924309 -986.571204426710 -0.500737045501 -986.624730146688 -0.053525719978 -986.645888741037 -0.021158594349 -986.669073158949 -0.023184417912 -986.676214101356 -0.007140942407 -986.677096067773 -0.000881966416 -986.677149322065 -0.000053254293 -986.677153956786 -0.000004634720 -986.677156840400 -0.000002883615 -986.677158489400 -0.000001648999 -986.677159357689 -0.000000868289 -986.677159495906 -0.000000138217 -986.677159516117 -0.000000020212 -986.677159519820 -0.000000003702 -986.677159520062 -0.000000000242 -986.677159520137 -0.000000000075 -986.677159520 26 9.832951674071e+02 -5.441070002142e+03 1.902271120227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15953679e-01 1.46422659e+00 5.62160831e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009561957 -0.077754007 -0.015761276 -0.036938390 0.069835778 -0.005187352 -0.023438312 -0.055607551 0.080612344 0.045143608 -0.030352282 -0.084709519 0.002246245 0.001048355 -0.000167605 -0.020166141 0.077990918 0.003483751 -0.016844174 0.006386139 -0.006306793 -0.009836994 -0.011724227 -0.005656257 0.003952683 0.001885077 -0.012876793 0.009751592 0.081890139 0.013218563 0.034968362 -0.075033377 0.001306467 0.008838443 0.002282686 0.004509869 0.002858765 0.002906696 -0.008467055 0.004859048 0.013780608 0.004335318 0.007330087 -0.016206041 0.000839711 0.002506129 0.014863492 0.003446885 0.004210376 -0.008137667 -0.002906800 -0.001183751 0.006837805 -0.001561540 0.000105134 -0.009792924 0.003859309 -0.005899192 0.007677938 0.004845345 -0.006811866 -0.002709611 0.007731667 0.003038251 0.004633863 0.006360996 0.004795177 -0.004774697 0.005652625 -0.000846099 0.000596014 -0.000278349 0.000655684 -0.000517179 0.000235444 0.001308719 -0.000380329 0.000531789 0.000783200 -0.001267411 -0.001741218 0.000688531 0.003792267 -0.002264627 -0.000299553 -0.004131331 0.001411346 -0.002957046 0.003155342 0.001979600 -0.003256558 -0.001174484 0.003524156 0.084709519 0.024493025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.703471712100 -986.703586974456 -0.000115262356 -986.703586179277 0.000000795179 -986.703617837429 -0.000031658152 -986.703601306511 0.000016530918 -986.703617724832 -0.000016418322 -986.703618511039 -0.000000786207 -986.703618703742 -0.000000192703 -986.703618709576 -0.000000005834 -986.703618710354 -0.000000000778 -986.703618710510 -0.000000000156 -986.703618710549 -0.000000000040 -986.703618711 12 9.821605283652e+02 -5.397615316442e+03 1.881356900432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818617 -18.816178 -18.788671 -18.788495 -14.226985 -14.075966 -10.050169 -10.045929 -10.008537 -9.978852 -9.969343 -9.966256 -9.963710 -9.962917 -9.959592 -9.925656 -9.913638 -9.913137 -9.912657 -9.912305 -9.911398 -1.126981 -1.007179 -0.989006 -0.972208 -0.907482 -0.847237 -0.788760 -0.770810 -0.758504 -0.709078 -0.680837 -0.675816 -0.655487 -0.639457 -0.592579 -0.587867 -0.552945 -0.541012 -0.527098 -0.502148 -0.491277 -0.483382 -0.475850 -0.469233 -0.462794 -0.450693 -0.445131 -0.426073 -0.421473 -0.414421 -0.407059 -0.397197 -0.384795 -0.379549 -0.377412 -0.376237 -0.374637 -0.364025 -0.358403 -0.329345 -0.317195 -0.304724 -0.290740 -0.284711 -0.283838 -0.273109 -0.264518 -0.255561 -0.250850 -0.239666 -0.232770 -0.230902 -0.154831 -0.139868 -0.092774 -0.049775 -0.047167 -0.044608 -0.004344 0.034790 0.071493 0.074589 0.079278 0.085951 0.091466 0.098689 0.108260 0.111499 0.115919 0.121666 0.126277 0.134709 0.142905 0.147899 0.160316 0.163883 0.175172 0.177255 0.180452 0.200522 0.205693 0.206190 0.211346 0.216930 0.220286 0.234206 0.238672 0.250279 0.259614 0.267139 0.268874 0.275779 0.280063 0.286160 0.289549 0.309323 0.311959 0.316818 0.320349 0.320531 0.327547 0.328181 0.339169 0.342221 0.349980 0.361973 0.363426 0.374008 0.378700 0.383580 0.387640 0.389378 0.399118 0.405068 0.408990 0.416980 0.417510 0.424537 0.437829 0.460225 0.469369 0.475777 0.479956 0.481167 0.494177 0.503062 0.513304 0.531926 0.539673 0.562341 0.572902 0.579565 0.582178 0.597319 0.604304 0.614310 0.618482 0.631493 0.635617 0.640496 0.660387 0.664558 0.674874 0.694074 0.711048 0.715961 0.735870 0.751903 0.764051 0.782359 0.791220 0.798508 0.820974 0.832891 0.848880 0.875110 0.894634 0.902880 0.909443 0.918531 0.929477 0.950744 0.964014 0.989697 0.996409 1.004992 1.013236 1.034757 1.087644 1.108725 1.111894 1.124054 1.132412 1.145854 1.151287 1.179251 1.208193 1.238484 1.278803 1.315442 1.325101 1.406596 1.443812 1.516504 1.540457 1.660878 1.705373 1.737126 22.206769 22.311437 22.469412 22.514549 22.521537 22.543821 22.554542 22.560858 22.596139 22.634863 22.646559 22.657892 22.671705 22.748158 22.769597 31.312975 31.477665 41.435289 41.511198 41.528993 41.545047 29.116467 29.116854 29.116949 29.116482 22.046868 22.043878 15.955707 15.955274 15.953431 15.951199 15.950979 15.954395 15.954438 15.955751 15.957270 15.955648 15.956179 15.955737 15.955934 15.954953 15.954843 2.503144 2.386443 2.663028 2.825826 2.180560 1.616098 1.506777 1.780701 1.623605 1.631885 1.607774 1.961438 1.714169 1.890764 1.637120 1.666958 1.450629 1.694556 1.789684 1.790402 1.687142 1.556497 1.530545 1.386829 1.725267 1.587212 1.912900 1.706889 1.327513 1.321807 1.971740 2.185033 1.242139 1.279260 1.662614 1.644134 1.609489 1.309858 1.349801 0.995544 1.467389 1.366808 1.458568 2.144949 1.838169 2.330234 2.154235 2.159102 2.440744 2.505332 1.159077 1.262648 2.387332 2.045515 1.935136 1.478707 1.755936 1.417728 2.245366 2.810221 2.033830 2.099653 1.348741 1.554582 1.251890 2.085765 1.496150 1.709333 1.623303 1.609873 1.125044 1.229658 1.135919 1.520806 1.829551 1.797631 2.136945 1.653340 1.903348 2.568658 1.491565 1.563364 1.282670 1.442065 1.846483 1.295240 1.820704 1.383026 1.598114 1.248522 1.597690 1.472305 1.528087 1.522639 1.710883 1.850676 1.717687 1.728453 1.920015 1.846692 1.856205 1.666989 1.725406 1.884186 2.196494 1.503945 1.814562 2.103404 1.639086 1.926243 2.016119 1.747644 1.761765 1.799013 2.199037 2.163702 2.034115 2.102703 1.900810 1.981017 2.138437 2.066035 2.262976 1.832218 1.797632 2.635195 2.701353 2.588486 2.250180 2.154527 3.152818 1.774262 2.396715 2.503994 2.505170 2.297007 2.748180 2.668479 2.392111 2.281977 2.105242 2.155861 2.255001 2.179556 2.722785 2.373637 2.443764 2.437666 2.486271 2.383115 2.625831 2.422682 2.433142 2.564141 2.605511 2.584034 2.874676 2.847663 2.892594 2.965575 2.887553 2.848098 2.926350 2.990242 2.826725 2.902076 2.919814 2.946481 2.918465 2.898952 2.753006 2.785602 2.751231 2.996853 3.040778 2.578808 2.691180 2.844040 3.215191 3.043172 3.137153 3.037427 3.317189 3.375860 4.960774 5.188034 5.280946 5.252193 57.412382 57.407496 57.403139 57.410780 57.410372 57.400722 57.405595 57.403973 57.398767 57.399041 57.386587 57.397506 57.396084 57.388204 57.381704 80.067602 80.074558 105.851566 105.842459 105.840282 105.840689 9.821605283652D+02 PT6903.400S 2017-12-14T17:45:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.152697 -0.155433 -0.132155 -0.131778 -0.231738 0.002778 0.002685 0.222613 -0.576999 0.140136 0.105759 0.293525 0.495590 -0.396616 -0.323274 -0.189732 -0.366910 -0.402737 -0.241181 -0.231353 -0.236259 0.251084 0.242666 0.275818 0.261194 0.250401 0.271437 0.252373 0.234313 0.231810 0.234680 0.00000 -14.07597 -10.05017 -10.04593 -10.00854 -9.97885 -9.96934 -9.96626 -9.96371 -9.96292 -9.95959 -9.92566 -9.91364 -9.91314 -9.91266 -9.91230 -9.91140 -1.12698 -1.00718 -0.98901 -0.97221 -0.90748 -0.84724 -0.78876 -0.77081 -0.75850 -0.70908 -0.68084 -0.67582 -0.65549 -0.63946 -0.59258 -0.58787 -0.55295 -0.54101 -0.52710 -0.50215 -0.49128 -0.48338 -0.47585 -0.46923 -0.46279 -0.45069 -0.44513 -0.42607 -0.42147 -0.41442 -0.40706 -0.39720 -0.38480 -0.37955 -0.37741 -0.37624 -0.37464 -0.36403 -0.35840 -0.32935 -0.31719 -0.30472 -0.29074 -0.28471 -0.28384 -0.27311 -0.26452 -0.25556 -0.25085 -0.23967 -0.23277 -0.23090 -0.15483 -0.13987 -0.09277 -0.04977 -0.04717 -0.04461 -0.00434 0.03479 0.07149 0.07459 0.07928 0.08595 0.09147 0.09869 0.10826 0.11150 0.11592 0.12167 0.12628 0.13471 0.14290 0.14790 0.16032 0.16388 0.17517 0.17725 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85908 0.98152 0.86198 1.28050 1.06032 1.02172 0.40697 0.21333 0.35261 1.13255 0.85911 0.97912 0.85977 1.20463 1.10469 1.05599 0.36405 0.26634 0.37296 1.13278 0.85880 0.99371 0.93126 0.99559 1.24916 1.03392 0.31502 0.39604 0.28210 1.13280 0.85875 0.99781 0.93100 1.09585 1.24012 0.93684 0.35689 0.37923 0.22254 1.15927 0.83090 0.83012 0.70937 0.99126 0.97514 1.10210 0.16500 0.04201 0.39576 1.15966 0.83050 0.89295 0.65273 0.96909 0.99485 0.94719 0.26007 0.19594 0.08994 1.17429 0.81372 0.74726 0.53134 0.89614 0.91552 0.80993 -0.00581 -0.12341 0.18005 1.17432 0.81375 0.75182 0.51003 0.89120 0.91547 0.81251 -0.00526 -0.23869 0.16437 1.17427 0.81417 0.72965 0.73768 0.76622 0.98749 0.90286 0.05097 0.25867 0.14495 1.17452 0.81389 0.79068 0.22827 0.86208 0.85976 0.76845 0.13376 0.06504 0.15490 1.17451 0.81389 0.79174 0.22166 0.88574 0.84325 0.76776 0.12825 0.09996 0.16929 1.17438 0.81379 0.76577 0.38892 0.91820 0.79439 0.85919 -0.09541 -0.04160 0.11524 1.17440 0.81403 0.75584 0.37522 0.83381 0.91976 0.82974 0.02853 -0.23763 0.01946 1.17440 0.81400 0.75725 0.57420 0.88399 0.95673 0.76580 0.10928 0.17139 0.17200 1.17440 0.81403 0.75872 0.56136 0.91895 0.91324 0.77551 0.17059 0.08023 0.18055 1.17442 0.81413 0.75941 0.53139 0.89830 0.91749 0.78447 0.06654 0.02935 0.21321 1.17440 0.81404 0.75393 0.56215 0.84548 0.92431 0.83972 0.16534 0.13137 0.16296 1.17440 0.81404 0.75373 0.56004 0.83598 0.93611 0.83737 0.12398 0.19130 0.15102 1.17442 0.81415 0.75601 0.52451 0.83358 0.93590 0.83383 0.10462 0.12486 0.12944 1.17442 0.81415 0.75588 0.52353 0.84188 0.92526 0.83635 0.15904 0.05517 0.14544 1.17443 0.81417 0.75659 0.53340 0.84523 0.90955 0.84451 0.18517 -0.02301 0.19213 0.50818 0.24097 0.50841 0.24443 0.50890 0.21170 0.50645 0.21155 0.51233 0.23596 0.51303 0.22720 0.51365 0.23263 0.51555 0.25438 0.51572 0.25569 0.51565 0.25322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.170571 -0.199216 -0.188379 -0.151838 -0.200934 0.007094 0.060967 0.210480 -0.566934 0.148646 0.103940 0.307141 0.486839 -0.379039 -0.347582 -0.188709 -0.373708 -0.377977 -0.231313 -0.231118 -0.232174 0.250844 0.247165 0.279398 0.281994 0.251712 0.259767 0.253717 0.230070 0.228592 0.231128 0.00000 -2.76346149e-02 1.65204167e+00 5.92644753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0702 4.1991 1.5064 4.4616 -108.5251 -129.2195 -118.0201 20.8789 1.0382 1.3659 10.0631 -10.6313 0.5681 20.8789 1.0382 1.3659 16.6195 15.9965 -5.6218 -21.8070 67.6479 49.8692 -13.3035 7.4834 25.4639 16.3351 -6073.0023 -1836.9117 -680.8778 228.1207 -125.5661 215.2685 17.3510 19.2735 -17.6464 -1349.9601 -1110.1354 -420.6680 41.3024 7.0787 41.7333 0 -986.7036187 5.063E-9 2.665E-5 7.4816966,-7.9040908,0.4223942,15.5229437,0.7718914,1.0155374 C01 [X(C15H10N2O4)] -0.0276346 1.6520417 0.5926448 @ 0.000000966 0.000024639 -0.000004772 0.000020741 -0.000011486 0.000021856 0.000063211 -0.000047724 0.000068387 -0.000014952 -0.000038840 -0.000072771 -0.000010641 0.000024066 0.000003061 -0.000065764 0.000067889 0.000001378 -0.000020884 0.000056482 0.000010638 0.000030020 -0.000054362 0.000015387 -0.000006154 0.000006658 0.000016827 0.000002802 -0.000058443 -0.000012819 -0.000024355 0.000017594 -0.000051340 0.000050328 -0.000056634 -0.000012491 -0.000014414 0.000048011 -0.000011006 -0.000028206 0.000027667 0.000001977 -0.000024268 0.000064236 0.000017843 0.000030291 -0.000037554 -0.000001862 0.000003088 -0.000014693 0.000020596 0.000012156 -0.000005943 -0.000025347 0.000011313 -0.000005556 -0.000013644 -0.000013866 -0.000006072 0.000015363 -0.000011823 0.000021486 0.000003639 0.000006423 0.000001826 0.000005035 0.000003149 -0.000001554 0.000000006 -0.000002321 -0.000005847 0.000001146 0.000007719 -0.000019391 -0.000007529 0.000004556 -0.000008974 0.000001348 -0.000009206 -0.000001711 -0.000008091 0.000004305 0.000003507 0.000008617 -0.000002848 0.000000625 0.000002906 -0.000000315 0.000006965 0.000001007 -0.000001052 0.000003133 0.000004655 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000233212 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21253.inp" -scrdir="/scratch/" chk=000233212-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233212 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000082 0.000031 0.037385 0.013321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.042256e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.3942679415 230 544 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700403 0.000000 4.361588 7.138892 0.000000 2.907822 6.371010 2.287549 0.000000 2.368847 2.379543 5.691764 4.542615 0.000000 3.317939 6.129088 1.292084 1.283474 4.583475 0.000000 2.513644 3.592445 3.593111 2.949127 2.334639 2.538139 0.000000 3.592878 2.487139 4.751972 4.308505 2.322426 3.814048 1.417704 0.000000 2.951205 2.985903 6.918650 5.585197 1.481391 5.815043 3.771265 3.760559 0.000000 1.250759 3.570212 4.377723 3.175919 1.427082 3.258401 1.513281 2.370651 2.559362 0.000000 3.554977 1.255703 5.941612 5.135731 1.416450 4.905576 2.372183 1.500448 2.558135 2.366431 0.000000 3.297007 4.854434 2.370350 2.376760 3.725491 1.488360 1.404833 2.424117 5.130044 2.682489 3.694573 0.000000 3.598574 3.646754 7.436515 6.410339 2.506752 6.497734 4.557036 4.528625 1.526542 3.386198 3.377676 5.847369 0.000000 4.898191 3.161987 5.039447 5.061508 3.692481 4.329545 2.475001 1.402071 5.084988 3.719204 2.615004 2.844111 5.772188 0.000000 4.677616 5.245994 2.834031 3.537037 4.709272 2.478236 2.446542 2.792824 6.178341 3.919734 4.277860 1.416363 6.860739 2.458305 0.000000 5.325977 4.555426 4.224753 4.732207 4.692838 3.785713 2.832742 2.415689 6.156663 4.316357 3.858553 2.450655 6.827507 1.417781 1.412199 0.000000 3.494066 4.912224 7.293250 6.341100 3.351899 6.483387 5.000659 5.304000 2.554064 3.721524 4.422756 6.113540 1.417826 6.577573 7.244589 7.442858 0.000000 4.884507 3.573944 8.399666 7.578594 3.370724 7.514301 5.370941 5.003974 2.554270 4.459026 3.743051 6.676046 1.417668 6.045547 7.494785 7.223264 2.448312 0.000000 4.721519 5.860237 8.136236 7.450823 4.602228 7.479932 6.099762 6.337770 3.853835 4.955299 5.496941 7.127262 2.454703 7.503481 8.175783 8.341518 1.412827 2.826175 0.000000 5.826124 4.794967 9.141255 8.528851 4.616339 8.389371 6.407112 6.089315 3.854357 5.530883 4.967002 7.615468 2.455111 7.042211 8.398551 8.146554 2.826870 1.412998 2.447771 0.000000 5.761234 5.814491 9.023895 8.475074 5.123496 8.376713 6.728344 6.684530 4.363919 5.741083 5.727799 7.820105 2.837379 7.714510 8.713249 8.667069 2.450149 2.449805 1.414609 1.414538 0.000000 2.628360 3.945444 6.886396 5.284970 2.083336 5.747751 4.066532 4.366309 1.103486 2.661323 3.370562 5.316887 2.178333 5.744692 6.508639 6.683141 2.705843 3.417381 4.094303 4.595892 4.867174 0.000000 3.918058 2.663706 7.731215 6.350569 2.082065 6.580931 4.371780 4.067331 1.103789 3.371382 2.669943 5.764286 2.178945 5.266526 6.682764 6.471825 3.424976 2.697847 4.601360 4.089546 4.867903 1.799344 0.000000 5.761423 2.989748 6.113383 6.127843 4.204701 5.423268 3.459725 2.170399 5.454199 4.534568 2.897864 3.937963 6.087514 1.094096 3.459052 2.200554 7.043394 6.127166 7.906094 7.102576 7.935527 6.233786 5.446458 0.000000 5.431683 6.335861 2.544898 3.780151 5.738768 2.648063 3.427210 3.886260 7.192754 4.831073 5.368627 2.166945 7.847052 3.454728 1.093616 2.187540 8.127853 8.513867 9.015915 9.365625 9.600432 7.457720 7.737009 4.374411 0.000000 6.415759 5.311703 4.890435 5.646784 5.725930 4.645441 3.926836 3.413957 7.172353 5.408439 4.780231 3.437111 7.809735 2.182627 2.168700 1.094214 8.455069 8.100655 9.297388 8.976681 9.541697 7.739516 7.423608 2.543450 2.512222 0.000000 2.833554 5.366066 6.751384 5.638697 3.401666 5.934987 4.794250 5.371744 2.750712 3.404523 4.668983 5.792811 2.177355 6.706312 7.045013 7.435307 1.096432 3.439989 2.181875 3.923262 3.445237 2.501041 3.750960 7.310562 7.861073 8.490071 0.000000 5.357577 2.942914 8.741108 7.897381 3.435818 7.800248 5.460311 4.836128 2.751598 4.722762 3.459293 6.807405 2.177641 5.751987 7.496777 7.042683 3.440382 1.096650 3.922799 2.181631 3.444842 3.739587 2.484734 5.662395 8.557058 7.855295 4.342778 0.000000 5.095704 6.855410 8.294354 7.684153 5.410417 7.748073 6.688442 7.093872 4.729070 5.536250 6.386629 7.582863 3.445691 8.261685 8.675959 8.979092 2.176377 3.921783 1.095611 3.441411 2.180208 4.797127 5.553504 8.745424 9.433479 9.940419 2.510834 5.018405 0.000000 6.831212 5.180501 9.982540 9.468522 5.431987 9.256204 7.181210 6.696630 4.729876 6.432377 5.562640 8.384108 3.446259 7.506363 9.046613 8.655881 3.922528 2.176973 3.441453 1.095662 2.180160 5.545710 4.789544 7.420825 10.021027 9.402839 5.018920 2.510857 4.348053 0.000000 6.732453 6.785927 9.790662 9.381992 6.186910 9.235455 7.685057 7.638463 5.459729 6.751316 6.737425 8.711946 3.933188 8.600183 9.560338 9.511254 3.443067 3.442944 2.180879 2.180938 1.095811 5.942460 5.943296 8.792848 10.407881 10.343723 4.351061 4.350839 2.512486 2.512592 0.000000 C15H10N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,18,14,15,9,13,8,12,7,11,10,5,6,2,1,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s1s5s7;s2s5s8;s6s7;s9;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5534592 0.1917962 0.1627025 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= 10731 NPrTT= 56416 LenC2= 9329 LenP2D= 30433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.188184368480 -985.393403504059 0.794780864421 -984.795490079479 0.597913424580 -984.522018431196 0.273471648283 -986.534673318064 -2.012654886867 -986.429119089158 0.105554228905 -986.557091871689 -0.127972782530 -986.691018379343 -0.133926507654 -986.699715051369 -0.008696672026 -986.703355641741 -0.003640590372 -986.703525051491 -0.000169409750 -986.703540136406 -0.000015084915 -986.703591269849 -0.000051133443 -986.703588861129 0.000002408719 -986.703591194458 -0.000002333329 -986.703591399494 -0.000000205036 -986.703592017354 -0.000000617860 -986.703592070237 -0.000000052883 -986.703592076415 -0.000000006179 -986.703592076569 -0.000000000154 -986.703592076574 -0.000000000005 -986.703592076570 0.000000000005 -986.703592077 22 9.821606784469e+02 -5.397615558484e+03 1.881357020019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035388. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 6.54D+02 7.86D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 4.15D+02 4.16D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.18D+00 1.09D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 1.48D-03 3.33D-03. 84 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 3.35D-07 3.99D-05. 22 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 3.06D-11 7.63D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 5.92D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 481 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.614 -8.512 207.264 8.314 6.424 126.472 385.158 -55.120 532.000 50.241 29.980 294.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2401.600S 2017-12-14T17:55:48.000+01:00 -18.81861 -18.81618 -18.78867 -18.78849 -14.22698 -14.07597 -10.05017 -10.04593 -10.00853 -9.97885 -9.96934 -9.96625 -9.96371 -9.96291 -9.95959 -9.92565 -9.91364 -9.91314 -9.91266 -9.91230 -9.91140 -1.12698 -1.00718 -0.98900 -0.97221 -0.90748 -0.84723 -0.78876 -0.77081 -0.75850 -0.70908 -0.68084 -0.67582 -0.65549 -0.63946 -0.59258 -0.58786 -0.55294 -0.54101 -0.52710 -0.50215 -0.49128 -0.48338 -0.47585 -0.46923 -0.46279 -0.45069 -0.44513 -0.42607 -0.42147 -0.41442 -0.40706 -0.39720 -0.38479 -0.37955 -0.37741 -0.37624 -0.37464 -0.36402 -0.35840 -0.32934 -0.31719 -0.30472 -0.29074 -0.28471 -0.28384 -0.27311 -0.26452 -0.25556 -0.25085 -0.23967 -0.23277 -0.23090 -0.15483 -0.13987 -0.09277 -0.04977 -0.04717 -0.04461 -0.00434 0.03480 0.07149 0.07459 0.07928 0.08596 0.09147 0.09870 0.10826 0.11150 0.11592 0.12167 0.12628 0.13471 0.14290 0.14790 0.16032 0.16389 0.17517 0.17726 0.18045 0.20053 0.20569 0.20620 0.21135 0.21692 0.22029 0.23422 0.23867 0.25030 0.25962 0.26715 0.26888 0.27578 0.28007 0.28616 0.28956 0.30934 0.31196 0.31681 0.32034 0.32053 0.32755 0.32819 0.33917 0.34222 0.34999 0.36198 0.36342 0.37401 0.37869 0.38357 0.38764 0.38940 0.39913 0.40507 0.40899 0.41698 0.41750 0.42454 0.43784 0.46023 0.46938 0.47577 0.47995 0.48116 0.49418 0.50307 0.51331 0.53193 0.53968 0.56235 0.57290 0.57956 0.58218 0.59732 0.60430 0.61432 0.61849 0.63149 0.63561 0.64049 0.66038 0.66455 0.67488 0.69408 0.71105 0.71596 0.73587 0.75190 0.76405 0.78235 0.79122 0.79852 0.82098 0.83291 0.84888 0.87511 0.89464 0.90288 0.90944 0.91853 0.92948 0.95075 0.96402 0.98970 0.99641 1.00499 1.01324 1.03476 1.08765 1.10872 1.11190 1.12406 1.13242 1.14585 1.15130 1.17925 1.20821 1.23849 1.27880 1.31544 1.32509 1.40659 1.44380 1.51650 1.54045 1.66087 1.70537 1.73712 22.20677 22.31144 22.46941 22.51455 22.52154 22.54382 22.55454 22.56086 22.59614 22.63487 22.64656 22.65789 22.67171 22.74816 22.76960 31.31298 31.47766 41.43529 41.51120 41.52900 41.54505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.170558 -0.199246 -0.188378 -0.151824 -0.200920 0.007064 0.060965 0.210506 -0.566866 0.148573 0.104001 0.307191 0.486860 -0.379092 -0.347595 -0.188727 -0.373687 -0.378012 -0.231303 -0.231127 -0.232177 0.250821 0.247151 0.279408 0.281996 0.251716 0.259753 0.253709 0.230067 0.228599 0.231132 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 21 O O O O N N C C C C C C C C C C C C C C C -0.170558 -0.199246 -0.188378 -0.151824 -0.200920 0.007064 0.060965 0.210506 -0.068894 0.148573 0.104001 0.307191 0.486860 -0.099684 -0.065599 0.062990 -0.113934 -0.124303 -0.001236 -0.002528 -0.001045 0.00000 -8.74842945e-02 1.66364984e+00 5.52982635e-01 2.22613576e+02 -8.51192801e+00 2.07263759e+02 8.31437422e+00 6.42367317e+00 1.26471727e+02 -12.5692 -6.3467 -5.8374 -0.0007 -0.0006 -0.0006 19.6367 31.0946 34.0249 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 19.1910 31.0839 33.9870 52.3397 72.2416 100.9920 135.2023 169.1073 179.4085 199.8276 210.4011 265.7854 299.3491 326.4520 335.6670 346.3889 401.2413 403.2436 441.1257 453.6983 502.1749 535.5669 575.8195 586.7436 616.5442 619.3281 645.2226 675.0511 694.2346 706.7836 709.7902 740.3291 760.8713 770.6316 810.2135 819.3222 831.2282 848.8033 861.4144 931.2876 936.3954 946.3040 970.6044 984.8817 990.1863 1001.3387 1001.6626 1026.8564 1056.0246 1061.6553 1103.5809 1131.4069 1162.6818 1174.3661 1190.4978 1192.4872 1211.4172 1227.2988 1240.9704 1298.7095 1311.0195 1339.8192 1367.3795 1384.1317 1385.1190 1411.3839 1440.6621 1444.2623 1450.7306 1451.4768 1484.4122 1595.2125 1598.8342 1613.4323 1616.1263 1629.2339 1676.3358 3030.0947 3092.4545 3124.2504 3129.0531 3139.4982 3150.2625 3156.9352 3165.5221 3172.4997 3185.7613 5.4215 6.0467 4.6450 12.1019 13.6462 7.4030 7.5159 8.1693 5.5586 5.5367 6.3470 8.9178 7.4440 8.4727 9.5707 1.9878 6.2362 2.9167 4.3961 4.9092 5.7596 6.5093 6.2336 8.1826 6.2976 5.3903 5.9780 6.1307 5.1341 1.9224 8.2341 5.6827 2.2858 3.5794 4.6548 3.4668 1.9381 6.0128 1.2437 2.6141 1.5214 1.4046 6.0905 1.3873 5.8433 1.3349 1.3738 2.2538 2.1964 2.2934 1.6829 5.0000 1.5636 1.0539 1.1662 1.9547 2.7748 9.6078 2.0916 1.7555 2.9105 1.2796 1.6240 9.8372 6.5323 4.1643 3.7696 2.1471 1.3166 2.2368 2.2170 6.0683 7.8062 6.0057 9.1880 11.4630 11.9815 1.0588 1.1052 1.0852 1.0881 1.0926 1.0966 1.0882 1.1017 1.0937 1.0984 0.0012 0.0034 0.0032 0.0195 0.0420 0.0445 0.0809 0.1376 0.1054 0.1303 0.1655 0.3712 0.3930 0.5320 0.6353 0.1405 0.5915 0.2794 0.5040 0.5954 0.8558 1.1000 1.2178 1.6597 1.4104 1.2182 1.4663 1.6460 1.4579 0.5658 2.4441 1.8351 0.7797 1.2524 1.8003 1.3712 0.7890 2.5524 0.5437 1.3358 0.7860 0.7411 3.3806 0.7928 3.3755 0.7886 0.8121 1.4002 1.4431 1.5230 1.2076 3.7710 1.2454 0.8563 0.9738 1.6377 2.3992 8.5266 1.8978 1.7445 2.9473 1.3534 1.7890 11.1040 7.3839 4.8875 4.6096 2.6387 1.6326 2.7765 2.8783 9.0982 11.7570 9.2111 14.1391 17.9273 19.8373 5.7278 6.2273 6.2410 6.2771 6.3448 6.4120 6.3898 6.5041 6.4855 6.5683 0.4560 0.7757 0.8007 0.4654 0.9573 6.1554 0.6425 3.1869 0.0422 0.3871 1.3301 0.2250 2.5117 9.2372 4.3761 2.0805 2.9039 0.2628 0.2253 0.1091 13.7482 19.2338 4.8865 1.8271 0.0895 30.5922 0.1959 10.1116 26.9273 64.6969 19.5769 30.6707 28.0311 10.6662 7.7624 12.6608 26.0811 1.2151 1.2743 33.1972 5.2689 0.2721 6.2380 1.2620 0.2257 0.8137 1.6566 7.3773 7.9733 53.8623 1.5433 1.7437 11.6387 0.0029 1.4882 11.9345 10.8149 152.6478 1.3801 69.7212 218.6725 1.9484 56.8226 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