Gaussian 09 GINC-KIMIK2024 CBGUSER 000026185 EM64L-G09RevD.01 29-Apr-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 224.12869999999987 0 1 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19518.inp" -scrdir="/scratch/" chk=000026185.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026185 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 1 1 1 1 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 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 0 2 2 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 15 15 15 17 17 17 8 14 16 17 14 16 7 16 24 12 14 25 9 10 9 11 18 13 19 13 20 15 21 22 23 26 27 28 29 30 31 1.3613 1.4084 1.3694 1.4325 1.2274 1.225 1.3952 1.3927 1.0173 1.4444 1.3797 1.0153 1.3949 1.3949 1.3949 1.3948 1.0815 1.3948 1.087 1.3949 1.0867 1.5146 1.0943 1.0943 1.0861 1.095 1.0948 1.0974 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 7 7 16 12 12 14 5 5 9 1 1 9 7 7 8 7 7 13 8 8 13 6 6 6 15 15 21 10 10 11 1 1 3 12 12 12 26 26 27 2 2 4 2 2 2 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 14 17 16 24 24 14 25 25 9 10 10 9 11 11 8 18 18 13 19 19 13 20 20 15 21 22 21 22 22 11 23 23 3 6 6 26 27 28 27 28 28 4 5 5 29 30 31 30 31 31 114.9303 116.0416 128.5973 115.8327 115.57 123.557 118.234 118.209 120.0112 119.9872 120.0016 119.9999 120.0003 119.9998 119.9972 123.7564 116.2464 119.9962 120.7872 119.2166 119.9997 120.3778 119.6225 111.4922 107.581 107.5823 110.9118 110.9159 108.2005 120.0056 120.005 119.9894 123.6602 110.7344 125.6053 112.9406 112.947 108.0568 111.6807 105.2687 105.274 123.551 109.2959 127.1531 108.0833 110.2213 110.2269 108.7352 108.7353 110.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 17 17 16 16 16 16 16 24 24 7 7 24 24 14 14 14 25 25 25 12 12 25 25 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 19 19 8 8 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 14 14 16 16 17 17 17 7 7 7 7 16 16 16 16 12 12 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 11 3 6 4 5 29 30 31 9 10 9 10 2 4 2 4 15 21 22 15 21 22 1 3 1 3 8 18 8 18 13 19 13 19 7 18 7 18 13 20 13 20 11 23 11 23 10 23 10 23 26 27 28 26 27 28 26 27 28 89.9991 -90.006 -0.1192 179.9943 0.0029 179.956 -179.9993 61.2922 -61.2874 0.0565 -179.994 -179.9706 -0.0212 179.9946 -0.0544 0.0217 179.9727 0.0042 121.8181 -121.8157 -179.9591 -58.1452 58.221 -179.9966 0.1196 -0.0333 -179.9171 179.9465 -0.1085 -0.0029 179.9421 -179.9551 0.0345 -0.0057 179.9839 -179.9922 0.0588 0.0129 -179.9361 179.9908 -0.0348 -0.0143 179.96 0.0042 -179.9908 -179.9855 0.0194 0.0057 -179.9992 -179.9688 0.0262 -64.0065 63.9332 179.9684 176.1277 -55.9325 60.1026 55.8636 -176.1966 -60.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 186 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= 8515 NPrTT= 43764 LenC2= 7377 LenP2D= 23849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00400 0.00530 0.00614 0.01044 0.01268 0.01729 0.01765 0.01778 0.01949 0.02032 0.02091 0.02103 0.02135 0.02152 0.02156 0.02163 0.02175 0.02208 0.02624 0.04857 0.05201 0.05640 0.05794 0.06858 0.07512 0.09480 0.10040 0.10733 0.13473 0.13528 0.14294 0.15601 0.15786 0.15914 0.15988 0.16000 0.16025 0.16058 0.16066 0.16206 0.16534 0.19259 0.21426 0.22095 0.22291 0.22851 0.23401 0.23587 0.24443 0.25121 0.25258 0.25379 0.29888 0.30643 0.32840 0.33736 0.34213 0.34342 0.34364 0.34423 0.34487 0.34659 0.34926 0.35155 0.35256 0.35398 0.35625 0.36516 0.38971 0.40140 0.41989 0.43297 0.43704 0.44841 0.45142 0.45549 0.46356 0.46780 0.48011 0.49110 0.50712 0.52661 0.55557 0.68886 0.75162 0.91768 RFO step: Lambda=-2.69662666D-08. 1 2 0.00056684 0.00000024 0.00000023 0.00000020 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 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 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 2.68786 2.69490 2.66688 2.79042 2.37115 2.37304 2.68633 2.61486 1.93159 2.77970 2.59581 1.92973 2.67193 2.68668 2.66782 2.67240 2.06209 2.65917 2.07242 2.67183 2.05919 2.91533 2.09306 2.08426 2.06987 2.08569 2.08986 2.08850 2.07715 2.08467 2.08478 2.17241 2.00162 2.23221 2.04575 2.00522 2.13867 2.09717 2.04641 2.13893 2.04987 2.09439 1.96134 2.18690 2.13486 2.07547 2.11016 2.09755 2.08639 2.09745 2.09935 2.05080 2.10888 2.12347 1.96410 1.90693 1.86043 1.92252 1.92931 1.87763 2.12446 2.08323 2.07550 2.20679 1.86376 2.21264 1.93207 1.94524 1.92163 1.88961 1.89222 1.88143 2.16576 1.87824 2.23919 1.82807 1.92833 1.92822 1.93722 1.93668 1.90469 -3.05628 0.09879 0.01687 -3.12491 -0.00056 3.14138 3.13063 1.04341 -1.06603 0.00411 -3.13756 -3.14132 0.00020 3.13781 -0.00342 -0.00003 -3.14125 2.01430 -2.12756 -0.10341 -1.07945 1.06187 3.08602 -3.11015 0.03125 -0.01508 3.12632 -3.14087 0.00139 0.00080 -3.14012 3.14051 -0.00023 -0.00116 3.14128 -3.12862 0.01231 -0.00004 3.14089 3.12649 -0.02402 -0.00036 3.13232 0.00076 -3.14015 3.14150 0.00059 -0.00001 3.14091 -3.13261 0.00831 -1.05030 1.05394 3.14090 3.10034 -1.07860 1.00836 1.02763 3.13188 -1.06435 -0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00002 0.00001 -0.00001 0.00000 -0.00008 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00028 -0.00031 0.00011 0.00016 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00003 0.00075 0.00073 0.00076 0.00040 0.00038 0.00041 -0.00020 -0.00015 0.00014 0.00019 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00007 -0.00002 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00011 -0.00004 -0.00005 -0.00012 -0.00005 -0.00005 -0.00009 -0.00002 -0.00002 -0.00007 0.00018 0.00003 0.00002 -0.00007 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00010 0.00001 0.00006 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00009 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00007 -0.00001 0.00008 -0.00003 -0.00001 0.00009 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00042 -0.00017 -0.00051 -0.00046 0.00006 0.00009 0.00030 0.00031 0.00032 -0.00020 -0.00011 -0.00020 -0.00012 0.00005 0.00008 0.00005 0.00009 0.00024 0.00036 0.00029 0.00096 0.00108 0.00101 0.00019 0.00024 -0.00052 -0.00046 0.00018 0.00006 0.00009 -0.00003 -0.00023 -0.00015 -0.00015 -0.00006 -0.00055 -0.00043 0.00002 0.00014 0.00058 0.00070 -0.00007 0.00004 0.00010 0.00008 0.00001 0.00000 0.00001 0.00003 -0.00011 -0.00009 -0.00017 -0.00020 -0.00015 -0.00024 -0.00027 -0.00022 -0.00020 -0.00024 -0.00019 -0.00004 0.00015 0.00006 0.00005 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00001 -0.00001 0.00000 -0.00018 0.00008 0.00008 0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00007 -0.00005 -0.00006 -0.00002 0.00002 0.00000 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00004 0.00003 -0.00008 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00003 0.00014 -0.00049 -0.00040 -0.00030 0.00007 0.00010 0.00030 0.00031 0.00031 -0.00017 -0.00008 -0.00015 -0.00006 0.00006 0.00009 0.00004 0.00007 0.00099 0.00109 0.00104 0.00136 0.00147 0.00142 -0.00001 0.00009 -0.00038 -0.00027 0.00019 0.00005 0.00009 -0.00005 -0.00023 -0.00017 -0.00014 -0.00008 -0.00058 -0.00044 0.00003 0.00017 0.00059 0.00077 -0.00009 0.00008 0.00007 0.00005 0.00001 -0.00001 0.00004 0.00007 -0.00014 -0.00011 -0.00028 -0.00024 -0.00020 -0.00035 -0.00032 -0.00027 -0.00029 -0.00025 -0.00021 2.68781 2.69505 2.66694 2.79047 2.37109 2.37301 2.68634 2.61486 1.93158 2.77970 2.59584 1.92972 2.67189 2.68670 2.66782 2.67237 2.06209 2.65915 2.07242 2.67182 2.05920 2.91534 2.09307 2.08425 2.06986 2.08570 2.08985 2.08853 2.07715 2.08467 2.08478 2.17229 2.00157 2.23222 2.04574 2.00522 2.13849 2.09725 2.04650 2.13896 2.04983 2.09439 1.96140 2.18685 2.13486 2.07547 2.11019 2.09753 2.08639 2.09743 2.09936 2.05082 2.10890 2.12343 1.96410 1.90696 1.86045 1.92258 1.92926 1.87757 2.12444 2.08325 2.07550 2.20673 1.86379 2.21267 1.93205 1.94526 1.92167 1.88964 1.89215 1.88144 2.16572 1.87825 2.23921 1.82806 1.92829 1.92821 1.93723 1.93671 1.90472 -3.05614 0.09830 0.01647 -3.12520 -0.00048 3.14148 3.13092 1.04372 -1.06572 0.00394 -3.13764 -3.14147 0.00014 3.13787 -0.00333 0.00001 -3.14119 2.01529 -2.12647 -0.10236 -1.07809 1.06334 3.08744 -3.11017 0.03135 -0.01546 3.12605 -3.14069 0.00144 0.00089 -3.14017 3.14028 -0.00040 -0.00130 3.14120 -3.12919 0.01187 -0.00001 3.14106 3.12708 -0.02325 -0.00045 3.13240 0.00084 -3.14011 3.14152 0.00057 0.00003 3.14098 -3.13274 0.00820 -1.05058 1.05370 3.14070 3.09999 -1.07892 1.00808 1.02735 3.13163 -1.06456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.002270 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.208499e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 15 15 15 17 17 17 8 14 16 17 14 16 7 16 24 12 14 25 9 10 9 11 18 13 19 13 20 15 21 22 23 26 27 28 29 30 31 1.4224 1.4261 1.4113 1.4766 1.2548 1.2558 1.4215 1.3837 1.0222 1.471 1.3736 1.0212 1.4139 1.4217 1.4117 1.4142 1.0912 1.4072 1.0967 1.4139 1.0897 1.5427 1.1076 1.1029 1.0953 1.1037 1.1059 1.1052 1.0992 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 7 7 16 12 12 14 5 5 9 1 1 9 7 7 8 7 7 13 8 8 13 6 6 6 15 15 21 10 10 11 1 1 3 12 12 12 26 26 27 2 2 4 2 2 2 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 14 17 16 24 24 14 25 25 9 10 10 9 11 11 8 18 18 13 19 19 13 20 20 15 21 22 21 22 22 11 23 23 3 6 6 26 27 28 27 28 28 4 5 5 29 30 31 30 31 31 124.4699 114.6842 127.8962 117.2127 114.8907 122.5366 120.1587 117.2509 122.5517 117.4487 119.9996 112.3765 125.3001 122.3187 118.9157 120.9034 120.1809 119.5414 120.175 120.2836 117.5022 120.8301 121.6657 112.5347 109.2592 106.5948 110.1522 110.5415 107.5805 121.7224 119.3602 118.9174 126.4398 106.7854 126.7748 110.6994 111.4541 110.1011 108.2667 108.4163 107.7982 124.0888 107.615 128.2962 104.7408 110.4853 110.4786 110.9942 110.9637 109.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 17 17 16 16 16 16 16 24 24 7 7 24 24 14 14 14 25 25 25 12 12 25 25 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 19 19 8 8 20 20 6 6 6 21 21 21 22 22 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 8 14 14 16 16 17 17 17 7 7 7 7 16 16 16 16 12 12 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 9 11 3 6 4 5 29 30 31 9 10 9 10 2 4 2 4 15 21 22 15 21 22 1 3 1 3 8 18 8 18 13 19 13 19 7 18 7 18 13 20 13 20 11 23 11 23 10 23 10 23 26 27 28 26 27 28 26 27 -175.1119 5.6601 0.9667 -179.044 -0.0318 179.9881 179.3717 59.7829 -61.0792 0.2354 -179.769 -179.9844 0.0112 179.783 -0.196 -0.0015 -179.9805 115.4111 -121.9 -5.9249 -61.8482 60.8407 176.8159 -178.1987 1.7907 -0.8642 179.1251 -179.9587 0.0797 0.0459 -179.9157 179.9379 -0.0134 -0.0664 179.9823 -179.2565 0.7054 -0.0021 179.9598 179.1347 -1.3761 -0.0206 179.4686 0.0437 -179.9176 179.9949 0.0336 -0.0005 179.9609 -179.4852 0.4762 -60.178 60.3865 179.9603 177.6364 -61.7992 57.7747 58.8791 179.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.567652 0.000000 2.325098 6.933822 0.000000 4.737380 2.286939 5.253487 0.000000 4.803462 2.252881 5.299149 2.345385 0.000000 2.294129 8.175379 2.319897 6.116670 6.684938 0.000000 3.658844 3.612909 4.297620 3.005087 1.395225 5.679382 0.000000 1.361295 5.677995 2.670951 4.193476 3.690972 3.532532 2.416047 0.000000 2.386997 4.292525 3.302913 2.866559 2.416495 4.367057 1.394946 1.394905 0.000000 4.151097 4.636164 4.717477 4.383084 2.416130 6.232710 1.394862 2.789803 2.416063 0.000000 2.386907 6.378056 3.304505 5.269275 4.184936 4.366956 2.789711 1.394796 2.415949 2.416011 0.000000 3.676910 9.130711 2.900039 7.073034 7.764372 1.444419 6.827916 4.810733 5.565012 7.378672 5.564911 0.000000 3.658739 5.941910 4.298788 5.345828 3.690605 5.679251 2.415867 2.415941 2.789686 1.394794 1.394897 6.827778 0.000000 1.408359 7.118288 1.227366 5.229675 5.475626 1.379732 4.412560 2.335134 3.182061 4.913549 3.182044 2.488621 4.412494 0.000000 4.174638 8.945315 2.489034 7.079179 7.599941 2.446134 6.721459 4.994232 5.629230 7.205672 5.629148 1.514639 6.721334 2.774182 0.000000 5.202107 1.369434 5.666641 1.224953 1.392712 6.832023 2.512118 4.358301 2.964176 3.747434 5.169768 7.834252 4.924460 5.776512 7.722437 0.000000 7.386555 1.432470 7.715380 2.688535 3.579426 8.765562 4.861407 6.682267 5.291073 5.993973 7.546256 9.629397 7.251406 7.852660 9.483256 2.376922 0.000000 2.562350 4.078979 3.439931 2.184409 2.711400 4.192190 2.189070 2.109415 1.081480 3.419659 3.369139 5.330313 3.869494 3.206628 5.483119 2.712209 4.824950 0.000000 5.238057 4.653926 5.688452 4.917306 2.662805 7.302960 2.163217 3.876770 3.406416 1.087041 3.395769 8.417419 2.146453 5.969767 8.163645 4.054508 6.076297 4.335153 0.000000 2.636058 7.460704 3.496822 6.269607 5.271586 4.266994 3.876363 2.158533 3.403257 3.398192 1.086670 5.399676 2.150592 3.277328 5.541592 6.237535 8.611500 4.260254 4.287331 0.000000 4.243237 10.098924 3.648098 8.051556 8.622382 2.058847 7.592682 5.418793 6.341939 8.013745 5.994615 1.094347 7.305024 3.180368 2.162171 8.779949 10.646112 6.204148 9.054663 5.635975 0.000000 4.243268 9.255218 3.647056 7.105150 8.110475 2.058849 7.305258 5.418852 5.994794 8.013842 6.341873 1.094327 7.592604 3.180354 2.162207 7.995216 9.596668 5.569587 9.057693 6.276750 1.772922 0.000000 4.537411 6.788890 5.063177 6.380804 4.567291 6.449352 3.400128 3.400071 3.875755 2.154083 2.154009 7.544467 1.086070 5.226528 7.391613 5.872055 8.146545 4.955419 2.468523 2.474883 7.917562 8.384964 0.000000 5.672177 2.314855 6.089817 3.193746 1.017251 7.601588 2.053863 4.467822 3.307812 2.552467 4.717793 8.670320 3.941329 6.347129 8.430605 2.048759 3.746431 3.715713 2.358012 5.786468 9.507676 9.060547 4.640322 0.000000 2.395797 8.437590 3.195088 6.319364 6.971454 1.015292 5.965558 3.752397 4.609847 6.538668 4.609406 2.122427 5.965168 2.063685 3.384709 7.083160 8.994205 4.388242 7.624934 4.465126 2.447395 2.447834 6.735784 7.907980 0.000000 4.142296 8.111702 2.283118 6.289934 6.938607 2.781967 6.211954 4.800542 5.173678 6.832849 5.580844 2.187721 6.554876 2.788796 1.095016 6.948225 8.580996 4.922623 7.754881 5.702881 3.091507 2.518671 7.313139 7.770530 3.737447 0.000000 4.141326 9.081489 2.283657 7.362894 7.542152 2.781409 6.553715 4.799421 5.579675 6.831642 5.172624 2.187656 6.210788 2.787852 1.094831 7.856101 9.763746 5.644286 7.750181 4.970980 2.519025 3.091441 6.758651 8.297596 3.736699 1.812046 0.000000 5.255168 9.847701 3.551229 7.991860 8.599418 3.373873 7.769200 6.090909 6.697364 8.252907 6.697072 2.128134 7.768892 3.862345 1.097439 8.665707 10.313446 6.508864 9.187179 6.564773 2.472293 2.472728 8.402314 9.419738 4.217864 1.742517 1.742431 0.000000 8.413427 2.054135 8.698290 3.759835 4.306273 9.832639 5.663648 7.640235 6.245397 6.672067 8.414958 10.686243 7.992655 8.886984 10.486924 3.283715 1.093284 5.859357 6.597608 9.493586 11.705997 10.662606 8.819252 4.241331 10.074913 9.565831 10.739767 11.302179 0.000000 7.328490 2.081442 7.931626 2.690546 3.942479 8.708849 5.113512 6.734732 5.377080 6.310766 7.683281 9.632167 7.501125 7.901280 9.654857 2.677943 1.094079 4.803407 6.486267 8.722730 10.628124 9.531791 8.433675 4.238496 8.818268 8.798695 9.999578 10.502933 1.777826 0.000000 7.327641 2.081546 7.384146 2.690525 3.942110 8.461218 5.113146 6.733970 5.376580 6.310229 7.682465 9.187603 7.500391 7.603747 8.953369 2.678014 1.094126 4.803414 6.485767 8.721928 10.240030 9.097340 8.432914 4.238093 8.766393 7.991254 9.296835 9.709913 1.777866 1.800865 0.000000 0.7233228 0.2252983 0.1850413 -14.02273 -10.05216 -10.03986 -9.95559 -9.95363 -9.94940 -9.93357 -9.90499 -9.90363 -9.89480 -9.89079 -9.87147 -1.03728 -1.02850 -0.94944 -0.94607 -0.88058 -0.85643 -0.77931 -0.70591 -0.69474 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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 1.13220 0.85947 0.93759 0.88280 1.09848 1.20956 1.17894 0.26310 0.37670 0.37814 1.13225 0.85947 0.94261 0.86114 1.07522 1.11587 1.27820 0.24833 0.29745 0.46698 1.13246 0.85920 0.97175 0.84322 1.21929 1.14526 1.04728 0.40342 0.40194 0.20983 1.13245 0.85925 0.97108 0.84024 1.19619 1.15516 1.06113 0.35965 0.30987 0.36587 1.15904 0.83121 0.81965 0.72929 1.00799 0.98570 1.15913 0.18657 0.15803 0.42850 1.15906 0.83129 0.81998 0.68272 1.03183 1.12501 0.98576 0.20859 0.35351 0.16836 1.17433 0.81404 0.76872 0.25472 0.84399 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0.24448 0.51613 0.27956 0.51604 0.24785 0.51453 0.24452 0.51439 0.24342 0.6504 -0.0810 0.7612 1.0045 -68.7212 -88.6746 -102.3350 -1.5624 -9.5908 3.2334 17.8558 -2.0977 -15.7580 -1.5624 -9.5908 3.2334 23.6890 -29.1868 15.2296 20.7534 50.7475 21.9926 1.8574 1.7124 -11.2411 -2.2067 -4733.0571 -1562.3130 -365.8320 144.3979 -109.3653 70.1104 26.9061 -41.9729 9.2392 -978.1109 -945.3611 -348.0492 40.8835 -38.2760 -8.6119 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.631472 0.000000 2.394540 8.748514 0.000000 4.765820 2.356927 7.081134 0.000000 4.840782 2.255712 6.726343 2.375990 0.000000 2.247672 8.669700 2.350541 6.581282 7.036963 0.000000 3.670182 3.645410 5.364509 3.038173 1.421547 5.914560 0.000000 1.422352 5.786519 2.980917 4.314363 3.756587 3.618517 2.433626 0.000000 2.354778 4.395663 4.355846 2.953031 2.486551 4.568127 1.413924 1.411748 0.000000 4.223359 4.641500 5.334039 4.434940 2.430091 6.418753 1.421729 2.807395 2.455746 0.000000 2.519452 6.486135 2.904950 5.407008 4.272215 4.373641 2.851785 1.414172 2.475406 2.464021 0.000000 3.664069 10.136889 2.925633 8.030742 8.487684 1.470954 7.328528 4.968271 6.009326 7.727200 5.514931 0.000000 3.765343 5.972426 4.276756 5.422615 3.722413 5.760039 2.444233 2.417754 2.822493 1.407174 1.413869 6.927754 0.000000 1.426080 8.045942 1.254757 6.178906 6.191640 1.373645 4.936998 2.520479 3.714932 5.237741 3.048914 2.494812 4.454229 0.000000 4.568747 10.733419 3.995102 8.568481 9.216321 2.506609 8.135491 5.878139 6.800042 8.616517 6.503254 1.542728 7.886727 3.554331 0.000000 5.226329 1.411253 7.380897 1.255756 1.383726 7.259964 2.520303 4.441175 3.033903 3.755767 5.265647 8.727557 4.955746 6.644032 9.346846 0.000000 7.468324 1.476625 9.721655 2.748351 3.614501 9.329572 4.922618 6.830219 5.418716 6.040751 7.697200 10.777258 7.325244 8.889696 11.270911 2.431583 0.000000 2.529349 4.173033 4.834106 2.249488 2.751734 4.497249 2.185120 2.175477 1.091209 3.450894 3.457090 5.965328 3.913605 3.950940 6.642346 2.762771 4.939370 0.000000 5.319519 4.605167 6.352549 4.940099 2.646859 7.513841 2.188934 3.904063 3.449931 1.096677 3.454080 8.812590 2.176985 6.319901 9.696524 4.028741 6.071609 4.360680 0.000000 2.803709 7.573002 2.216257 6.412513 5.361849 4.155263 3.941387 2.183292 3.459780 3.455864 1.089674 5.068684 2.191800 2.785869 6.107081 6.337561 8.768411 4.351514 4.359527 0.000000 4.265884 10.596790 3.687547 8.446629 9.021048 2.113118 7.903276 5.590141 6.568847 8.347517 6.177761 1.107602 7.579600 3.216397 2.187271 9.196728 11.175476 6.455293 9.432131 5.749753 0.000000 3.909725 10.530972 2.445269 8.551725 8.719981 2.075308 7.459745 5.031798 6.239780 7.655225 5.291807 1.102945 6.690767 2.529363 2.188743 9.122170 11.293456 6.382632 8.709944 4.651484 1.783604 0.000000 4.672799 6.802753 4.726945 6.458337 4.594422 6.502064 3.435101 3.411740 3.917815 2.165937 2.167130 7.545593 1.095326 5.147805 8.528003 5.898389 8.206608 5.008930 2.497255 2.515756 8.205836 7.166752 0.000000 5.722418 2.279637 7.448083 3.221477 1.022152 7.949161 2.096313 4.529677 3.381511 2.568650 4.799672 9.384289 3.971169 7.025066 10.135312 2.037176 3.754597 3.760659 2.337871 5.871808 9.933075 9.551227 4.660645 0.000000 2.299099 8.181327 3.221725 5.978973 6.752600 1.021170 5.780391 3.716269 4.375781 6.496794 4.736745 2.171587 6.047630 2.052868 2.873086 6.788850 8.709164 4.067294 7.588794 4.735604 2.548049 3.007635 6.903264 7.718155 0.000000 4.473659 10.495136 3.825286 8.420058 8.938076 2.783811 7.848186 5.652974 6.579972 8.269216 6.201147 2.191315 7.531758 3.507101 1.103700 9.127639 11.084143 6.493795 9.320918 5.809027 3.106282 2.532221 8.140529 9.821069 3.212228 0.000000 4.764635 10.522704 4.715352 8.273169 9.199055 2.797885 8.242077 6.132571 6.863077 8.890818 6.957281 2.202518 8.314437 4.018743 1.105907 9.164594 10.922289 6.530327 9.975865 6.712442 2.559768 3.114606 9.055902 10.160949 2.758588 1.790628 0.000000 5.581237 11.832124 4.707716 9.665790 10.288180 3.453243 9.176414 6.870805 7.853542 9.593419 7.392620 2.184808 8.785205 4.456622 1.105186 10.442375 12.370688 7.726434 10.668225 6.890533 2.513259 2.537329 9.356053 11.196943 3.881671 1.791731 1.786521 0.000000 8.480105 2.052946 10.688394 3.816007 4.308197 10.390818 5.694569 7.758127 6.349980 6.673469 8.526417 11.844147 8.019833 9.902924 12.345113 3.316991 1.099179 5.959125 6.539774 9.610442 12.251230 12.334068 8.825113 4.207046 9.790989 12.134418 12.008736 13.446606 0.000000 7.392819 2.130150 9.664100 2.722342 3.972521 9.141071 5.164355 6.874242 5.488931 6.357219 7.829572 10.556674 7.574376 8.785436 10.905222 2.718634 1.103158 4.900289 6.487488 8.874850 11.001267 11.122266 8.497339 4.250570 8.481574 10.671832 10.501412 12.004220 1.814942 0.000000 7.406644 2.130112 9.720501 2.740194 3.978003 9.161885 5.173940 6.889680 5.503154 6.364701 7.843188 10.595477 7.584513 8.820274 11.147467 2.728135 1.103218 4.916096 6.491325 8.891095 10.889446 11.164349 8.506479 4.250974 8.483502 11.068753 10.750684 12.232300 1.814658 1.797708 0.000000 0.8506174 0.1773686 0.1486518 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= 193 193 193 194 194 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 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= 8515 NPrTT= 43764 LenC2= 7093 LenP2D= 22802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.512990728786 -836.323615476018 0.189375252768 -836.787249429799 -0.463633953780 -836.854249836360 -0.067000406562 -836.906815329869 -0.052565493509 -836.932433953334 -0.025618623465 -836.934646015533 -0.002212062199 -836.934758941270 -0.000112925738 -836.934791854935 -0.000032913665 -836.934815352771 -0.000023497836 -836.934813406277 0.000001946493 -836.934815739603 -0.000002333326 -836.934815761283 -0.000000021680 -836.934815782191 -0.000000020907 -836.934815784278 -0.000000002087 -836.934815784312 -0.000000000034 -836.934815784351 -0.000000000039 -836.934815784339 0.000000000012 -836.934815784 18 8.342176330454e+02 -4.321722276123e+03 1.468702614217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55901035e-01 -3.18777580e-02 2.99484170e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027862515 0.016753511 0.028585517 0.020943626 -0.022421928 -0.013647003 0.022150917 -0.012106520 -0.029159979 -0.028068850 0.032409616 0.019417193 0.022020878 0.003091836 -0.005305484 0.022376992 -0.017276470 0.012258164 -0.002262079 0.014504558 0.005859484 0.035342237 -0.025404335 -0.015488278 -0.018627593 0.010407325 0.010516940 0.007729945 -0.013449409 -0.006688080 -0.014433408 -0.010966783 0.002121725 -0.000946233 0.000873710 -0.001105640 0.000933312 -0.003415914 -0.000584502 -0.022802260 0.014106025 0.019060113 -0.020961297 0.016708329 -0.018129081 -0.000858832 -0.032645738 -0.010742762 0.008027775 0.015945491 0.002673553 0.006894704 0.006903718 -0.000403968 0.006264621 -0.002082544 -0.002755905 -0.006113645 -0.000939259 0.001021960 -0.010616605 -0.000739662 -0.000738062 -0.003102048 0.010096445 0.000518321 -0.000401894 -0.005502134 -0.001697709 0.005623518 0.000497607 -0.001728241 0.002779792 -0.002209186 0.004959560 0.002804413 -0.004064749 -0.000741469 0.004840789 -0.001193401 -0.000576289 -0.008846034 0.006098724 -0.000369550 0.004202345 -0.004865664 -0.002875487 -0.002675637 0.004570985 0.005638004 -0.004356936 0.006315816 0.000106958 0.035342237 0.013218190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.968929676942 -836.969021097117 -0.000091420175 -836.969048612333 -0.000027515216 -836.969047334545 0.000001277788 -836.969049108732 -0.000001774186 -836.969049095220 0.000000013512 -836.969049144575 -0.000000049355 -836.969049146109 -0.000000001534 -836.969049146239 -0.000000000130 -836.969049146308 -0.000000000069 -836.969049146322 -0.000000000014 -836.969049146 11 8.330909401054e+02 -4.226547302201e+03 1.421646893947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.809416 -18.806462 -18.755259 -18.748655 -14.050119 -14.032624 -10.053223 -10.051132 -9.971709 -9.961842 -9.952274 -9.941440 -9.910636 -9.908933 -9.901413 -9.898703 -9.896123 -1.014124 -1.011664 -0.938142 -0.932988 -0.877063 -0.857327 -0.776159 -0.707052 -0.691364 -0.677865 -0.648020 -0.606623 -0.582177 -0.564850 -0.542225 -0.530582 -0.514558 -0.485179 -0.452699 -0.442287 -0.435826 -0.430199 -0.419012 -0.408242 -0.401227 -0.395053 -0.389055 -0.381955 -0.380545 -0.374970 -0.363608 -0.344236 -0.340076 -0.334594 -0.328455 -0.315558 -0.314801 -0.306786 -0.301664 -0.266028 -0.255642 -0.234230 -0.229489 -0.226217 -0.210082 -0.195384 -0.045315 -0.039283 -0.006089 0.010282 0.038277 0.055313 0.063368 0.070531 0.094740 0.096224 0.102042 0.106106 0.107889 0.133818 0.136317 0.153028 0.156962 0.158749 0.165010 0.165815 0.172442 0.172524 0.178975 0.184867 0.195171 0.199701 0.220643 0.222495 0.230765 0.236212 0.241882 0.250997 0.262641 0.265387 0.267677 0.273308 0.286457 0.291403 0.295569 0.301592 0.304894 0.314248 0.315378 0.322383 0.336138 0.346789 0.360127 0.362697 0.365508 0.370936 0.390741 0.397185 0.403598 0.414612 0.415791 0.419606 0.426379 0.446985 0.457227 0.476639 0.495840 0.512484 0.521879 0.531789 0.538205 0.566304 0.579484 0.582457 0.602240 0.621682 0.626340 0.647513 0.656527 0.663572 0.700593 0.712290 0.720276 0.754764 0.779272 0.787463 0.803156 0.806594 0.816386 0.829774 0.845661 0.858729 0.871251 0.880100 0.889296 0.912845 0.943614 0.949011 0.964651 0.983123 1.020800 1.033057 1.042730 1.043798 1.058639 1.069795 1.077686 1.084299 1.097811 1.110580 1.171026 1.181712 1.214495 1.236380 1.318960 1.332849 1.363876 1.401410 1.439097 1.468627 1.655088 1.683659 1.706390 1.727074 22.276650 22.367949 22.376790 22.503129 22.513597 22.545886 22.563618 22.615414 22.642102 22.706296 22.775530 31.473716 31.488473 41.502290 41.525177 41.531886 41.533378 29.115352 29.116640 29.117448 29.117462 22.044519 22.045725 15.959206 15.959912 15.957192 15.957162 15.958713 15.959491 15.955767 15.954867 15.952791 15.954314 15.957363 2.414988 2.446275 2.746537 2.782207 2.043815 2.042818 1.607329 1.616018 1.669387 1.647634 1.720514 1.667135 1.673251 1.540859 1.559347 1.606873 1.678423 1.786730 1.316471 1.393687 1.595903 1.321826 1.482211 1.616433 1.549069 1.757170 1.540144 1.713546 1.353323 1.676569 1.330674 1.518702 1.302979 1.213909 1.661102 1.342539 1.906393 1.899850 1.793718 1.594438 2.294671 2.468001 2.452723 1.914351 1.586611 1.614393 1.841778 1.586666 2.295142 2.244684 2.099020 2.279763 1.409861 1.551068 1.431083 1.151414 1.151331 1.651310 1.808443 1.968368 1.629512 1.056334 1.579844 1.324007 1.501650 1.170530 1.270786 1.481301 1.669067 1.479392 1.385609 1.889943 1.790961 1.133606 1.231981 1.074323 1.664568 1.748194 1.781298 1.475644 1.403401 1.459179 1.703261 1.812949 1.470506 1.646858 1.561272 1.925151 1.568331 1.373500 2.185969 1.538151 1.406022 2.114349 1.906000 1.489980 2.008745 2.057559 2.283172 2.236641 1.914155 1.932491 2.226244 1.979713 1.524817 1.488936 2.809674 2.945577 2.793469 1.991560 2.605534 2.180720 2.293271 2.277121 2.405984 2.980281 2.369677 2.497876 2.191234 2.280539 2.712460 2.738533 2.467339 2.646796 2.444661 2.691039 2.489965 2.689244 2.715128 2.893765 2.927583 3.014453 2.763901 3.030148 2.869746 2.844605 2.881253 2.845418 2.955853 2.889641 2.875122 2.684386 2.509863 2.552850 2.721457 2.525084 2.586244 2.654703 2.884361 2.703079 2.761339 2.684390 2.953059 3.021041 2.996052 2.932790 3.162751 3.500996 3.409053 3.477282 5.077548 4.980189 5.250937 5.339540 57.407740 57.395358 57.395478 57.391215 57.408852 57.406124 57.406000 57.379532 57.394446 57.399574 57.382844 80.073813 80.072547 105.848012 105.846181 105.844406 105.844907 8.330909401054D+02 PT8402.300S 2017-04-29T00:54:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N 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 -0.316982 -0.277514 -0.233649 -0.250889 -0.465107 -0.366112 0.527592 0.419527 -0.500233 -0.488172 -0.396803 -0.357797 -0.166996 0.266224 -0.658384 0.249857 -0.509717 0.316115 0.230954 0.245355 0.218113 0.220314 0.231279 0.325729 0.322057 0.247545 0.244127 0.204303 0.236110 0.240955 0.242198 0.00000 -14.03262 -10.05322 -10.05113 -9.97171 -9.96184 -9.95227 -9.94144 -9.91064 -9.90893 -9.90141 -9.89870 -9.89612 -1.01412 -1.01166 -0.93814 -0.93299 -0.87706 -0.85733 -0.77616 -0.70705 -0.69136 -0.67787 -0.64802 -0.60662 -0.58218 -0.56485 -0.54222 -0.53058 -0.51456 -0.48518 -0.45270 -0.44229 -0.43583 -0.43020 -0.41901 -0.40824 -0.40123 -0.39505 -0.38905 -0.38195 -0.38055 -0.37497 -0.36361 -0.34424 -0.34008 -0.33459 -0.32846 -0.31556 -0.31480 -0.30679 -0.30166 -0.26603 -0.25564 -0.23423 -0.22949 -0.22622 -0.21008 -0.19538 -0.04532 -0.03928 -0.00609 0.01028 0.03828 0.05531 0.06337 0.07053 0.09474 0.09622 0.10204 0.10611 0.10789 0.13382 0.13632 0.15303 0.15696 0.15875 0.16501 0.16581 0.17244 0.17252 0.17897 0.18487 0.19517 0.19970 0.22064 0.22249 0.23077 0.23621 0.24188 0.25100 0.26264 0.26539 0.26768 0.27331 0.28646 0.29140 0.29557 0.30159 0.30489 0.31425 0.31538 0.32238 0.33614 0.34679 0.36013 0.36270 0.36551 0.37094 0.39074 0.39718 0.40360 0.41461 0.41579 0.41961 0.42638 0.44699 0.45723 0.47664 0.49584 0.51248 0.52188 0.53179 0.53821 0.56630 0.57948 0.58246 0.60224 0.62168 0.62634 0.64751 0.65653 0.66357 0.70059 0.71229 0.72028 0.75476 0.77927 0.78746 0.80316 0.80659 0.81639 0.82977 0.84566 0.85873 0.87125 0.88010 0.88930 0.91285 0.94361 0.94901 0.96465 0.98312 1.02080 1.03306 1.04273 1.04380 1.05864 1.06979 1.07769 1.08430 1.09781 1.11058 1.17103 1.18171 1.21449 1.23638 1.31896 1.33285 1.36388 1.40141 1.43910 1.46863 1.65509 1.68366 1.70639 1.72707 22.27665 22.36795 22.37679 22.50313 22.51360 22.54589 22.56362 22.61541 22.64210 22.70630 22.77553 31.47372 31.48847 41.50229 41.52518 41.53189 41.53338 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 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 -18.80942 -18.80646 -18.75526 -18.74865 -14.05012 -14.03262 -10.05322 -10.05113 -9.97171 -9.96184 -9.95227 -9.94144 -9.91064 -9.90893 -9.90141 -9.89870 -9.89612 -1.01412 -1.01166 -0.93814 -0.93299 -0.87706 -0.85733 -0.77616 -0.70705 -0.69136 -0.67787 -0.64802 -0.60662 -0.58218 -0.56485 -0.54222 -0.53058 -0.51456 -0.48518 -0.45270 -0.44229 -0.43583 -0.43020 -0.41901 -0.40824 -0.40123 -0.39505 -0.38905 -0.38195 -0.38055 -0.37497 -0.36361 -0.34424 -0.34008 -0.33459 -0.32846 -0.31556 -0.31480 -0.30679 -0.30166 -0.26603 -0.25564 -0.23423 -0.22949 -0.22622 -0.21008 -0.19538 -0.04532 -0.03928 -0.00609 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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 1.13229 0.85941 0.94216 0.89090 0.98841 1.19266 1.26666 0.17977 0.41013 0.47574 1.13238 0.85935 0.94850 0.88798 1.03287 1.14270 1.24553 0.24856 0.36784 0.44758 1.13251 0.85920 0.97319 0.85180 1.23558 1.07819 1.07379 0.40543 0.27398 0.38895 1.13252 0.85919 0.97399 0.85479 1.19706 1.09391 1.09316 0.37467 0.29280 0.39832 1.15907 0.83120 0.82020 0.73660 0.98950 1.00491 1.14526 0.17584 0.18998 0.41010 1.15911 0.83124 0.82245 0.69634 0.96830 0.98572 1.17101 0.11727 0.16622 0.44992 1.17439 0.81411 0.76640 0.29591 0.82894 0.91931 0.82289 -0.13061 -0.15011 0.13782 1.17448 0.81396 0.77610 0.31563 0.81935 0.85941 0.84360 -0.10858 -0.05931 0.14548 1.17426 0.81403 0.74341 0.59135 0.88641 0.93830 0.82869 0.12266 0.21817 0.23407 1.17432 0.81414 0.74479 0.55540 0.92857 0.88291 0.82387 0.20105 0.12028 0.23684 1.17432 0.81412 0.74880 0.55188 0.95924 0.87209 0.80542 0.12270 0.08419 0.22638 1.17431 0.81433 0.73272 0.62001 0.74552 0.97809 0.91150 0.05305 0.20382 0.10865 1.17441 0.81412 0.75542 0.52789 0.90694 0.91260 0.78481 -0.06647 0.14462 0.21868 1.17454 0.81435 0.80068 0.13740 0.79420 0.86999 0.79772 0.12848 0.05835 0.14839 1.17426 0.81440 0.72732 0.67395 0.91137 0.92396 0.87080 0.20020 0.21576 0.13592 1.17451 0.81435 0.80022 0.14626 0.80940 0.85921 0.80187 0.07331 0.10559 0.14949 1.17437 0.81434 0.75159 0.66928 0.92290 0.78196 0.92333 0.17845 0.10032 0.17736 0.50219 0.17720 0.51502 0.26006 0.50531 0.18857 0.51424 0.26567 0.50876 0.23744 0.51550 0.25721 0.48969 0.17755 0.48955 0.18333 0.50885 0.25680 0.51030 0.28219 0.50871 0.27111 0.51325 0.25377 0.51032 0.24742 0.51043 0.24784 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 H H H H H H H H H H H H H H -0.338135 -0.313278 -0.272624 -0.270418 -0.462669 -0.367580 0.520951 0.419873 -0.551357 -0.482168 -0.359135 -0.342000 -0.173029 0.275912 -0.647948 0.265792 -0.493905 0.320608 0.224916 0.306129 0.220083 0.253807 0.227289 0.332760 0.327124 0.234351 0.207502 0.220181 0.232980 0.242264 0.241725 0.00000 4.88080971e-01 5.36998950e-01 2.87106052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2406 1.3649 0.7298 1.9836 -71.4374 -91.7630 -101.5858 -12.6853 -0.6778 2.4943 16.8247 -3.5010 -13.3237 -12.6853 -0.6778 2.4943 36.3203 -25.6811 83.6314 9.2994 74.0985 58.0312 11.0991 -4.7430 13.2640 20.9102 -6092.8763 -1224.5128 -607.8705 92.6675 -197.8645 70.5645 -238.3039 -320.9244 -287.4615 -1231.0919 -1269.1494 -297.9820 -41.0743 -111.3048 57.0054 0 -836.9690491 4.668E-9 1.75E-5 12.5087347,-2.6028823,-9.9058524,-9.4312326,-0.5039612,1.8544607 C01 [X(C11H14N2O4)] 0.488081 0.5369989 0.2871061 @ 0.000059719 -0.000025782 0.000014569 0.000017738 -0.000018305 -0.000000322 0.000019801 0.000028101 0.000002626 0.000012823 -0.000007294 -0.000001313 0.000007287 0.000000432 0.000010137 0.000005661 0.000049709 -0.000005420 -0.000019298 0.000020877 0.000009336 -0.000018004 0.000040198 -0.000038203 0.000025218 -0.000019152 -0.000003433 -0.000010174 -0.000009895 -0.000012456 -0.000000865 0.000012866 0.000030813 0.000010994 -0.000017588 -0.000009386 0.000009807 -0.000007768 0.000007153 -0.000065945 -0.000057260 -0.000002347 0.000017602 0.000008071 0.000009302 -0.000035474 0.000008041 -0.000010666 0.000005465 0.000032511 0.000009891 -0.000007688 0.000002665 -0.000001561 0.000003418 0.000003104 -0.000001083 -0.000001824 -0.000002273 -0.000008863 -0.000000010 -0.000008255 -0.000005516 -0.000004650 -0.000001893 0.000007886 -0.000000202 -0.000000169 0.000000384 -0.000001294 0.000001544 0.000001817 -0.000001176 -0.000010102 0.000004634 -0.000011306 -0.000012331 -0.000003929 -0.000004166 -0.000004030 -0.000007176 -0.000011832 -0.000004677 0.000004702 0.000000722 0.000001973 -0.000001358 -0.000000498 -0.000003447 0.000000591 -0.000001849 0.000000128 -0.000000811 224.12869999999987 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000026185 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4260.inp" -scrdir="/scratch/" chk=000026185-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026185 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 1 1 1 1 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 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 0 2 2 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| 0.000130 0.000032 0.119294 0.030999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.048691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.8403748719 198 464 198 63 63 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.631472 0.000000 2.394541 8.748515 0.000000 4.765820 2.356927 7.081135 0.000000 4.840782 2.255711 6.726344 2.375989 0.000000 2.247672 8.669700 2.350541 6.581282 7.036963 0.000000 3.670182 3.645410 5.364509 3.038174 1.421548 5.914560 0.000000 1.422352 5.786520 2.980917 4.314363 3.756588 3.618517 2.433627 0.000000 2.354778 4.395663 4.355847 2.953031 2.486551 4.568126 1.413924 1.411749 0.000000 4.223359 4.641499 5.334039 4.434940 2.430091 6.418753 1.421729 2.807395 2.455746 0.000000 2.519452 6.486135 2.904950 5.407009 4.272215 4.373641 2.851785 1.414172 2.475407 2.464022 0.000000 3.664069 10.136889 2.925633 8.030743 8.487684 1.470955 7.328529 4.968271 6.009327 7.727201 5.514931 0.000000 3.765342 5.972426 4.276755 5.422615 3.722414 5.760039 2.444233 2.417754 2.822493 1.407174 1.413869 6.927754 0.000000 1.426080 8.045942 1.254757 6.178906 6.191640 1.373645 4.936998 2.520478 3.714932 5.237741 3.048914 2.494812 4.454228 0.000000 4.568748 10.733420 3.995103 8.568481 9.216322 2.506609 8.135492 5.878139 6.800042 8.616518 6.503255 1.542728 7.886727 3.554332 0.000000 5.226329 1.411254 7.380897 1.255756 1.383726 7.259964 2.520304 4.441175 3.033902 3.755768 5.265647 8.727557 4.955746 6.644032 9.346846 0.000000 7.468324 1.476625 9.721655 2.748351 3.614500 9.329572 4.922619 6.830219 5.418716 6.040751 7.697200 10.777259 7.325244 8.889696 11.270912 2.431582 0.000000 2.529348 4.173033 4.834106 2.249489 2.751735 4.497249 2.185120 2.175477 1.091208 3.450895 3.457089 5.965327 3.913605 3.950939 6.642346 2.762772 4.939370 0.000000 5.319519 4.605167 6.352549 4.940100 2.646860 7.513840 2.188934 3.904064 3.449932 1.096677 3.454080 8.812590 2.176986 6.319900 9.696525 4.028741 6.071609 4.360680 0.000000 2.803708 7.573002 2.216256 6.412513 5.361850 4.155262 3.941387 2.183292 3.459780 3.455865 1.089675 5.068684 2.191800 2.785868 6.107081 6.337562 8.768411 4.351513 4.359527 0.000000 4.265884 10.596791 3.687547 8.446629 9.021049 2.113119 7.903276 5.590140 6.568847 8.347517 6.177761 1.107602 7.579600 3.216397 2.187271 9.196728 11.175476 6.455293 9.432131 5.749752 0.000000 3.909725 10.530972 2.445269 8.551725 8.719981 2.075308 7.459745 5.031798 6.239780 7.655225 5.291807 1.102945 6.690767 2.529363 2.188743 9.122170 11.293457 6.382632 8.709943 4.651483 1.783604 0.000000 4.672800 6.802753 4.726945 6.458338 4.594423 6.502064 3.435101 3.411741 3.917816 2.165938 2.167130 7.545593 1.095326 5.147805 8.528004 5.898390 8.206608 5.008930 2.497256 2.515757 8.205836 7.166752 0.000000 5.722418 2.279637 7.448083 3.221477 1.022152 7.949161 2.096312 4.529678 3.381511 2.568650 4.799672 9.384289 3.971169 7.025066 10.135313 2.037176 3.754596 3.760659 2.337871 5.871809 9.933075 9.551227 4.660646 0.000000 2.299100 8.181327 3.221726 5.978973 6.752600 1.021170 5.780391 3.716269 4.375781 6.496794 4.736745 2.171588 6.047630 2.052869 2.873086 6.788850 8.709164 4.067294 7.588794 4.735604 2.548049 3.007635 6.903264 7.718155 0.000000 4.473659 10.495136 3.825286 8.420058 8.938076 2.783811 7.848186 5.652974 6.579971 8.269216 6.201147 2.191315 7.531757 3.507101 1.103701 9.127639 11.084143 6.493794 9.320918 5.809026 3.106282 2.532222 8.140529 9.821068 3.212228 0.000000 4.764636 10.522705 4.715353 8.273169 9.199055 2.797885 8.242078 6.132572 6.863078 8.890819 6.957282 2.202519 8.314437 4.018744 1.105908 9.164595 10.922290 6.530327 9.975866 6.712442 2.559769 3.114607 9.055903 10.160950 2.758589 1.790628 0.000000 5.581237 11.832124 4.707716 9.665789 10.288179 3.453243 9.176414 6.870804 7.853541 9.593419 7.392620 2.184808 8.785204 4.456622 1.105185 10.442375 12.370688 7.726434 10.668225 6.890532 2.513259 2.537329 9.356053 11.196943 3.881671 1.791731 1.786521 0.000000 8.480105 2.052946 10.688394 3.816007 4.308196 10.390818 5.694569 7.758128 6.349979 6.673469 8.526417 11.844147 8.019833 9.902924 12.345114 3.316991 1.099178 5.959126 6.539774 9.610442 12.251230 12.334068 8.825114 4.207046 9.790988 12.134418 12.008737 13.446605 0.000000 7.392818 2.130150 9.664101 2.722342 3.972521 9.141071 5.164356 6.874242 5.488931 6.357219 7.829572 10.556674 7.574376 8.785436 10.905222 2.718634 1.103158 4.900289 6.487488 8.874850 11.001267 11.122266 8.497339 4.250570 8.481573 10.671832 10.501412 12.004220 1.814943 0.000000 7.406643 2.130112 9.720501 2.740194 3.978002 9.161884 5.173940 6.889680 5.503153 6.364701 7.843188 10.595477 7.584513 8.820274 11.147467 2.728134 1.103219 4.916096 6.491325 8.891095 10.889446 11.164348 8.506479 4.250974 8.483501 11.068753 10.750684 12.232299 1.814659 1.797708 0.000000 C11H14N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,12,13,10,11,9,7,8,14,16,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1;s7s8;s7;s8;s6;s10s11;s1s3s6;s12;s2s4s5;s2;s9;s10;s11;s12;s12;s13;s5;s6;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8506174 0.1773686 0.1486518 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= 8515 NPrTT= 43764 LenC2= 7093 LenP2D= 22802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.565413941007 -836.337345366820 0.228068574187 -836.807727045765 -0.470381678944 -836.872244027012 -0.064516981248 -836.952731790302 -0.080487763290 -836.967837071013 -0.015105280711 -836.968855967710 -0.001018896698 -836.968913896803 -0.000057929093 -836.968948073580 -0.000034176777 -836.969023885331 -0.000075811751 -836.969023159978 0.000000725353 -836.969024226534 -0.000001066556 -836.969024217159 0.000000009375 -836.969024251916 -0.000000034757 -836.969024253556 -0.000000001640 -836.969024253603 -0.000000000048 -836.969024253624 -0.000000000021 -836.969024254 17 8.330911070889e+02 -4.226547583473e+03 1.421647077258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024058. 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= 19701 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= 8.86D-15 1.04D-09 XBig12= 3.54D+02 8.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.52D+02 2.42D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 7.05D-01 8.84D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 2.99D-04 1.74D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 4.33D-08 1.87D-05. 13 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 3.47D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 8.12D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.750 2.369 168.449 -3.445 5.506 76.786 349.500 4.369 335.870 -9.562 21.062 114.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.500S 2017-04-29T01:01:08.000+02:00 -18.80941 -18.80645 -18.75525 -18.74866 -14.05012 -14.03263 -10.05322 -10.05113 -9.97170 -9.96184 -9.95227 -9.94144 -9.91063 -9.90892 -9.90141 -9.89869 -9.89612 -1.01412 -1.01167 -0.93814 -0.93298 -0.87706 -0.85733 -0.77616 -0.70705 -0.69136 -0.67786 -0.64802 -0.60662 -0.58217 -0.56485 -0.54222 -0.53058 -0.51456 -0.48518 -0.45270 -0.44229 -0.43582 -0.43019 -0.41901 -0.40824 -0.40123 -0.39505 -0.38905 -0.38195 -0.38054 -0.37497 -0.36361 -0.34423 -0.34007 -0.33459 -0.32845 -0.31556 -0.31480 -0.30678 -0.30166 -0.26602 -0.25564 -0.23423 -0.22949 -0.22622 -0.21008 -0.19538 -0.04531 -0.03928 -0.00609 0.01028 0.03828 0.05532 0.06337 0.07053 0.09474 0.09623 0.10205 0.10611 0.10789 0.13382 0.13632 0.15303 0.15697 0.15875 0.16501 0.16581 0.17244 0.17252 0.17898 0.18487 0.19517 0.19971 0.22064 0.22251 0.23075 0.23623 0.24189 0.25101 0.26264 0.26539 0.26770 0.27331 0.28645 0.29141 0.29558 0.30160 0.30491 0.31425 0.31538 0.32239 0.33613 0.34682 0.36013 0.36271 0.36551 0.37092 0.39080 0.39727 0.40362 0.41465 0.41579 0.41961 0.42636 0.44701 0.45723 0.47663 0.49585 0.51249 0.52189 0.53181 0.53820 0.56630 0.57948 0.58248 0.60224 0.62168 0.62634 0.64753 0.65647 0.66357 0.70061 0.71228 0.72028 0.75479 0.77927 0.78747 0.80315 0.80659 0.81637 0.82978 0.84567 0.85874 0.87124 0.88010 0.88930 0.91286 0.94362 0.94901 0.96467 0.98314 1.02082 1.03303 1.04273 1.04381 1.05864 1.06979 1.07769 1.08429 1.09778 1.11057 1.17101 1.18173 1.21447 1.23637 1.31895 1.33284 1.36387 1.40141 1.43912 1.46863 1.65508 1.68365 1.70641 1.72705 22.27666 22.36795 22.37679 22.50313 22.51359 22.54589 22.56363 22.61541 22.64211 22.70630 22.77554 31.47371 31.48847 41.50230 41.52518 41.53188 41.53338 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 H H H H H H H H H H H H H H -0.338122 -0.313291 -0.272631 -0.270435 -0.462663 -0.367596 0.520980 0.419905 -0.551423 -0.482212 -0.359123 -0.341878 -0.173028 0.275921 -0.648000 0.265861 -0.493909 0.320631 0.224924 0.306100 0.220053 0.253768 0.227275 0.332762 0.327119 0.234359 0.207504 0.220184 0.232978 0.242260 0.241728 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 O O O O N N C C C C C C C C C C C -0.338122 -0.313291 -0.272631 -0.270435 -0.129902 -0.040477 0.520980 0.419905 -0.230793 -0.257288 -0.053023 0.131942 0.054247 0.275921 0.014048 0.265861 0.223057 0.00000 -5.05604655e-01 -5.92375424e-01 -4.82247526e-02 2.27749913e+02 2.36927382e+00 1.68448915e+02 -3.44451041e+00 5.50564935e+00 7.67860763e+01 -6.7505 -2.2961 -0.0008 -0.0007 -0.0003 0.6990 14.3439 25.0507 39.1541 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 14.0986 25.0103 39.1509 51.4523 64.0039 66.6256 71.6152 104.0305 134.1658 148.6240 205.6662 222.4916 235.0600 255.3742 276.1871 306.8969 333.5403 336.3069 391.0723 414.5012 455.4843 587.6372 595.9463 601.3222 604.0845 641.2531 667.0394 677.5024 682.9820 694.2328 700.6606 747.7141 786.8035 791.8547 877.5029 891.7236 893.5861 913.5951 919.7227 974.9762 979.3016 989.3186 1036.7646 1076.1942 1095.6143 1109.9951 1118.9858 1144.2971 1145.9060 1151.3437 1172.3320 1186.7532 1202.8487 1264.4975 1282.9608 1291.6601 1357.0906 1390.6086 1392.8885 1423.2343 1444.6865 1451.1814 1468.0831 1469.3306 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