Gaussian 09 GINC-KIMIK2071 CBGUSER 000253564 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19156.inp" -scrdir="/scratch/" chk=000253564.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 000253564 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 17 17 17 9 16 13 16 5 13 14 12 7 8 12 10 18 11 19 10 11 20 21 22 15 23 24 25 26 27 28 17 29 30 31 1.3976 1.3948 1.2157 1.2013 1.3579 1.438 1.4873 1.307 1.4063 1.4094 1.4748 1.3963 1.0905 1.3915 1.0923 1.3963 1.4053 1.0933 1.088 1.0986 1.4926 1.1101 1.1013 1.1014 1.102 1.1015 1.1006 1.4876 1.1032 1.1024 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 13 4 7 7 8 6 6 10 6 6 11 1 1 10 7 7 9 8 8 9 5 5 6 2 2 4 4 4 4 23 23 24 13 13 13 26 26 27 1 1 3 16 16 16 29 29 30 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 14 14 12 8 12 12 10 18 18 11 19 19 10 11 11 9 20 20 9 21 21 6 22 22 4 15 15 23 24 25 24 25 25 26 27 28 27 28 28 3 17 17 29 30 31 30 31 31 124.5017 117.8508 123.2591 118.8881 122.3204 119.5105 118.528 121.9611 120.8789 120.1861 118.9349 120.5505 119.656 119.7935 125.4917 112.0861 122.422 118.1832 120.5629 121.2539 118.4548 121.623 119.9222 118.8562 126.1288 115.0144 117.2392 124.9256 117.8351 109.4638 111.2034 111.1426 107.6112 107.6225 109.6659 111.8953 111.8451 110.4906 106.1299 108.1369 108.1372 123.4122 106.6915 129.8963 112.7141 110.6956 110.6923 107.6518 107.6457 107.2156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 13 14 5 5 14 14 5 5 5 13 13 13 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 18 18 6 6 19 19 1 1 11 11 1 1 10 10 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 9 9 16 16 5 5 13 13 13 13 14 14 14 14 14 14 12 12 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 10 11 3 17 12 12 2 15 2 15 23 24 25 23 24 25 6 22 10 18 10 18 11 19 11 19 5 22 5 22 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 26 27 28 26 27 28 29 30 31 29 30 31 1.1246 -178.9776 0.0533 -179.9653 179.3662 -0.1142 -179.8432 0.2356 -0.3394 179.7394 -179.8292 61.4006 -61.0824 0.6955 -118.0747 119.4423 179.9488 -0.355 0.0659 179.902 179.8392 -0.3246 -0.0131 -179.9588 -179.7784 0.2759 168.1496 -11.5796 -12.0828 168.188 -0.0643 179.9578 -179.9025 0.1196 -0.0382 179.9806 179.9074 -0.0737 179.8991 -0.1233 0.0113 179.989 -179.8617 0.1198 0.0397 -179.9788 121.2665 -119.8066 0.7132 -58.819 60.1079 -179.3723 0.0006 -120.6327 120.6236 179.9804 59.3472 -59.3966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 186 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= 7105 LenP2D= 23106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.99D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00532 0.00697 0.00816 0.00925 0.00957 0.00997 0.01190 0.01620 0.01713 0.01755 0.01818 0.01976 0.01992 0.02025 0.02067 0.02075 0.02103 0.02105 0.02136 0.02139 0.03126 0.04212 0.07068 0.07373 0.07377 0.07528 0.07635 0.07676 0.14380 0.15739 0.15938 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16016 0.16104 0.16182 0.16494 0.21424 0.21912 0.22209 0.23027 0.23723 0.24628 0.24888 0.25000 0.25000 0.25001 0.25341 0.27501 0.31660 0.32660 0.32982 0.33400 0.33417 0.33433 0.33482 0.33510 0.33531 0.33562 0.33617 0.33804 0.33903 0.34223 0.34526 0.34623 0.34835 0.35041 0.36478 0.37676 0.39898 0.41177 0.41513 0.43323 0.45042 0.45477 0.46172 0.49157 0.51091 0.62932 0.64910 0.85835 1.00091 RFO step: Lambda=-8.89502404D-08. 1 2 3 0.00156581 0.00000119 0.00000000 0.00000085 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.69955 2.67179 2.38831 2.35809 2.61966 2.68604 2.78716 2.49493 2.68435 2.69436 2.77519 2.66687 2.07331 2.64976 2.06735 2.67352 2.67839 2.05942 2.06756 2.08514 2.86850 2.07864 2.09017 2.09021 2.08420 2.08444 2.07872 2.85865 2.07610 2.08626 2.08631 2.18405 2.04244 2.15353 2.08722 2.08857 2.06666 2.08262 2.13391 2.12795 2.08492 2.07031 2.10297 2.07363 2.10658 2.19905 1.97170 2.11244 2.06373 2.11249 2.10696 2.09262 2.11897 2.07159 2.10303 2.15214 2.02802 2.09085 2.15758 2.03475 1.86320 1.93455 1.93433 1.91185 1.91202 1.90738 1.93846 1.93775 1.88321 1.86290 1.92139 1.92057 2.17475 1.91174 2.19669 1.94748 1.90599 1.90632 1.91593 1.91591 1.87055 0.00495 -3.13731 -0.00122 3.14018 3.13817 -0.00164 -3.14150 0.00023 -0.00162 3.14011 3.14038 1.05937 -1.06171 0.00062 -2.08039 2.08171 -3.14073 -0.00012 0.00006 -3.14155 -3.14155 0.00003 0.00028 -3.14152 -3.14129 0.00010 3.13654 -0.00413 -0.00508 3.13744 -0.00043 -3.14157 3.14118 0.00004 -0.00024 3.14155 3.14156 0.00016 3.14135 -0.00070 0.00047 -3.14158 -3.14111 0.00030 -0.00014 3.14126 2.11326 -2.10001 0.00590 -1.02848 1.04143 -3.13583 0.00088 -2.12036 2.12232 -3.14091 1.02103 -1.01947 0.00002 -0.00003 0.00002 0.00016 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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-0.00004 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00004 -0.00009 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00011 0.00009 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00005 0.00001 0.00003 -0.00006 0.00002 -0.00004 -0.00005 -0.00006 0.00007 0.00007 0.00002 0.00015 0.00016 0.00001 -0.00009 -0.00010 -0.00011 0.00002 0.00000 0.00003 0.00002 0.00007 0.00006 0.00010 0.00006 0.00004 0.00009 -0.00016 -0.00008 0.00006 0.00003 0.00003 -0.00001 -0.00005 -0.00005 -0.00002 -0.00001 -0.00018 -0.00025 -0.00022 -0.00029 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00007 0.00002 0.00008 0.00014 0.00011 0.00009 0.00016 0.00012 0.00011 0.00000 -0.00002 0.00002 -0.00009 -0.00012 -0.00008 0.00007 -0.00025 0.00003 0.00015 0.00008 0.00009 -0.00002 -0.00005 -0.00001 -0.00002 0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 0.00001 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00006 -0.00010 0.00016 -0.00011 0.00006 -0.00001 -0.00005 -0.00007 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00014 0.00004 0.00010 -0.00003 0.00003 0.00000 -0.00008 0.00006 0.00002 0.00001 0.00006 -0.00007 0.00007 0.00001 -0.00008 0.00006 -0.00001 0.00006 0.00001 -0.00007 -0.00004 -0.00015 0.00001 0.00008 0.00004 -0.00007 0.00009 0.00013 0.00011 -0.00023 0.00006 -0.00008 -0.00009 -0.00001 0.00004 0.00008 -0.00139 -0.00118 -0.00001 0.00010 -0.00034 -0.00013 0.00049 -0.00013 0.00029 -0.00032 -0.00056 -0.00059 -0.00057 -0.00034 -0.00038 -0.00036 -0.00110 -0.00011 0.00013 0.00001 0.00009 -0.00003 -0.00010 -0.00006 -0.00006 -0.00002 -0.00043 -0.00135 -0.00048 -0.00140 -0.00007 -0.00016 0.00005 -0.00004 0.00002 -0.00011 -0.00002 -0.00014 0.00021 0.00030 -0.00002 0.00007 -0.00016 -0.00004 0.00004 0.00016 -0.00137 -0.00141 -0.00125 -0.00073 -0.00077 -0.00061 0.00041 0.00044 0.00044 0.00052 0.00055 0.00055 0.00005 -0.00006 0.00005 0.00020 0.00000 0.00016 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00008 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00006 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00007 -0.00010 0.00004 0.00002 -0.00006 -0.00006 0.00006 0.00001 0.00002 0.00001 -0.00003 -0.00009 0.00004 0.00006 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00002 0.00003 -0.00004 -0.00004 0.00010 -0.00006 0.00004 0.00000 0.00006 0.00003 -0.00004 -0.00008 -0.00017 -0.00004 0.00007 0.00005 -0.00002 0.00010 0.00016 0.00005 -0.00021 0.00001 -0.00013 -0.00015 0.00006 0.00011 0.00010 -0.00125 -0.00102 0.00000 0.00001 -0.00044 -0.00025 0.00051 -0.00013 0.00033 -0.00031 -0.00048 -0.00054 -0.00047 -0.00029 -0.00034 -0.00028 -0.00126 -0.00019 0.00019 0.00004 0.00011 -0.00004 -0.00015 -0.00011 -0.00007 -0.00003 -0.00061 -0.00161 -0.00069 -0.00169 -0.00010 -0.00017 0.00005 -0.00002 0.00003 -0.00016 -0.00001 -0.00020 0.00021 0.00028 -0.00003 0.00004 -0.00015 0.00003 0.00006 0.00025 -0.00123 -0.00131 -0.00116 -0.00057 -0.00064 -0.00050 0.00042 0.00042 0.00046 0.00043 0.00043 0.00047 2.69960 2.67173 2.38836 2.35829 2.61967 2.68620 2.78713 2.49488 2.68434 2.69435 2.77522 2.66688 2.07331 2.64974 2.06734 2.67357 2.67831 2.05942 2.06760 2.08517 2.86849 2.07864 2.09018 2.09022 2.08421 2.08441 2.07878 2.85868 2.07612 2.08625 2.08630 2.18406 2.04243 2.15347 2.08729 2.08847 2.06670 2.08264 2.13385 2.12789 2.08498 2.07032 2.10299 2.07364 2.10655 2.19896 1.97173 2.11249 2.06372 2.11249 2.10697 2.09257 2.11902 2.07160 2.10304 2.15217 2.02797 2.09081 2.15768 2.03469 1.86323 1.93456 1.93439 1.91187 1.91198 1.90730 1.93830 1.93771 1.88329 1.86295 1.92137 1.92067 2.17491 1.91179 2.19648 1.94750 1.90586 1.90618 1.91599 1.91602 1.87065 0.00370 -3.13833 -0.00122 3.14019 3.13773 -0.00188 -3.14099 0.00011 -0.00129 3.13980 3.13990 1.05884 -1.06218 0.00033 -2.08073 2.08143 3.14120 -0.00032 0.00025 -3.14151 -3.14144 -0.00001 0.00012 3.14156 -3.14137 0.00006 3.13593 -0.00574 -0.00577 3.13575 -0.00053 3.14145 3.14123 0.00002 -0.00021 3.14139 3.14155 -0.00004 3.14156 -0.00042 0.00044 -3.14154 -3.14126 0.00033 -0.00008 3.14151 2.11203 -2.10132 0.00474 -1.02905 1.04079 -3.13633 0.00130 -2.11994 2.12279 -3.14049 1.02146 -1.01900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000018 0.006445 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.651861e-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 1 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 17 17 17 9 16 13 16 5 13 14 12 7 8 12 10 18 11 19 10 11 20 21 22 15 23 24 25 26 27 28 17 29 30 31 1.4285 1.4139 1.2638 1.2478 1.3863 1.4214 1.4749 1.3203 1.4205 1.4258 1.4686 1.4112 1.0971 1.4022 1.094 1.4148 1.4173 1.0898 1.0941 1.1034 1.5179 1.1 1.1061 1.1061 1.1029 1.103 1.1 1.5127 1.0986 1.104 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 5 5 13 4 7 7 8 6 6 10 6 6 11 1 1 10 7 7 9 8 8 9 5 5 6 2 2 4 4 4 4 23 23 24 13 13 13 26 26 27 1 1 3 16 16 16 29 29 30 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 14 14 12 8 12 12 10 18 18 11 19 19 10 11 11 9 20 20 9 21 21 6 22 22 4 15 15 23 24 25 24 25 25 26 27 28 27 28 28 3 17 17 29 30 31 30 31 31 125.1369 117.023 123.3882 119.5888 119.6665 118.4107 119.3251 122.2642 121.9226 119.4571 118.6203 120.4915 118.8104 120.6982 125.9962 112.9701 121.0337 118.2431 121.0369 120.72 119.8984 121.4081 118.6935 120.4945 123.3086 116.1969 119.7967 123.6205 116.5828 106.7533 110.8418 110.8292 109.5409 109.5504 109.2849 111.0656 111.0247 107.9001 106.7364 110.0875 110.0404 124.6042 109.5345 125.8613 111.5826 109.2053 109.2243 109.7745 109.7735 107.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 13 14 5 5 14 14 5 5 5 13 13 13 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 18 18 6 6 19 19 1 1 11 11 1 1 10 10 2 2 2 4 4 4 1 1 1 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 9 9 16 16 5 5 13 13 13 13 14 14 14 14 14 14 12 12 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 10 11 3 17 12 12 2 15 2 15 23 24 25 23 24 25 6 22 10 18 10 18 11 19 11 19 5 22 5 22 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 26 27 28 26 27 28 29 30 31 29 30 0.2835 -179.7547 -0.0698 179.9188 179.8038 -0.0939 -179.9945 0.0135 -0.0927 179.9153 179.9308 60.6977 -60.8317 0.0355 -119.1975 119.2731 180.0496 -0.0071 0.0037 -179.9973 -179.9975 0.0015 0.0159 180.0044 -179.9829 0.0056 179.7104 -0.2368 -0.2908 179.762 -0.0248 180.0014 179.9762 0.0025 -0.0138 179.9973 179.998 0.0091 179.986 -0.0401 0.027 -179.9992 -179.9721 0.017 -0.0081 179.981 121.0809 -120.3219 0.3382 -58.9273 59.6698 -179.67 0.0505 -121.4875 121.6002 -179.961 58.501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.780886 0.000000 2.287732 11.052217 0.000000 7.723083 2.268547 8.844890 0.000000 6.372664 3.480838 7.575872 1.357912 0.000000 4.168629 5.874147 5.188023 3.671931 2.396565 0.000000 3.719056 7.059276 4.142115 4.803842 3.649344 1.406284 0.000000 3.615339 6.187787 5.209017 4.214794 2.862663 1.409426 2.432441 0.000000 1.397612 8.481852 2.851805 6.374547 5.035358 2.777599 2.396001 2.403075 0.000000 2.483711 8.294264 2.784517 6.069461 4.825747 2.437800 1.396312 2.817307 1.396264 0.000000 2.324930 7.553593 4.223039 5.604291 4.249911 2.432400 2.809557 1.391513 1.405336 2.455324 0.000000 5.643363 4.597785 6.554113 2.334484 1.306962 1.474767 2.476601 2.522296 4.251854 3.770116 3.794089 0.000000 8.597370 1.215720 9.942063 1.438039 2.395078 4.782700 6.035373 4.998601 7.318333 7.210573 6.353878 3.617957 0.000000 8.518784 2.722006 9.321829 1.487277 2.504218 4.350410 5.180092 5.226892 7.127497 6.552938 6.584533 2.875715 2.519211 0.000000 8.186811 2.404867 9.804450 2.509995 2.771906 4.865357 6.232429 4.654585 7.034972 7.210569 5.881186 4.072338 1.492557 3.875235 0.000000 1.394756 10.943664 1.201294 8.811738 7.485634 5.162074 4.387447 4.857200 2.471230 2.998405 3.658826 6.612979 9.784331 9.467119 9.471713 0.000000 2.313075 12.089901 2.438988 10.031567 8.683008 6.443857 5.805673 5.919903 3.670280 4.436784 4.589441 7.915412 10.902833 10.788759 10.440943 1.487640 0.000000 4.619641 7.163977 4.596103 4.911603 3.968615 2.170022 1.090500 3.423722 3.383547 2.147619 3.900054 2.682277 6.259448 4.970172 6.691731 5.075106 6.545173 0.000000 4.478565 5.536601 6.240956 3.818206 2.563478 2.168686 3.421365 1.092334 3.398207 3.909619 2.154065 2.747210 4.327266 5.045035 3.760080 5.793899 6.733516 4.325962 0.000000 2.782369 9.217061 2.118854 6.967921 5.783183 3.430094 2.167361 3.910591 2.174593 1.093292 3.446761 4.643370 8.172110 7.302577 8.249769 2.751794 4.237712 2.479869 5.002908 0.000000 2.498501 8.032345 4.700793 6.258032 4.935131 3.428484 3.897283 2.169743 2.164307 3.431228 1.088029 4.688546 6.819118 7.368233 6.126315 3.890607 4.487259 4.987736 2.504843 4.332358 0.000000 6.193025 4.898168 6.752963 2.693339 2.146712 2.179951 2.631483 3.458755 4.801635 4.023443 4.606513 1.098645 4.117012 2.621849 4.862353 6.996630 8.383024 2.375686 3.813220 4.704934 5.579967 0.000000 9.584802 2.237439 10.429118 2.131824 3.395838 5.422637 6.287649 6.213636 8.199119 7.657523 7.590595 3.952439 2.560763 1.110124 4.048469 10.559479 11.866309 6.066670 5.917716 8.410854 8.319898 3.727871 0.000000 8.435312 3.467681 9.048333 2.147051 2.854127 4.328935 4.949125 5.365860 7.044481 6.331194 6.659568 2.922398 3.242620 1.101349 4.509667 9.288241 10.654277 4.589502 5.347635 6.985185 7.519499 2.460691 1.784706 0.000000 8.426394 3.478079 9.123274 2.146317 2.851216 4.324433 5.036373 5.276128 7.041906 6.400623 6.586851 2.918987 3.250322 1.101375 4.517113 9.318824 10.661134 4.759613 5.190052 7.098526 7.408051 2.462155 1.784857 1.800675 0.000000 7.643338 3.139181 9.275819 2.818976 2.739476 4.543570 5.869419 4.253284 6.535377 6.760767 5.397995 3.941937 2.160741 4.224553 1.101982 8.919039 9.859488 6.386666 3.408831 7.792155 5.624306 4.816402 4.544854 4.623445 4.957771 0.000000 7.667606 3.131130 9.382711 2.826916 2.759185 4.572036 5.974908 4.175173 6.567055 6.859107 5.343028 3.967146 2.159770 4.232074 1.101524 8.984858 9.900389 6.539132 3.192836 7.926609 5.508349 4.842680 4.543760 4.965033 4.638232 1.761300 0.000000 9.143335 2.574098 10.834756 3.435218 3.860911 5.956062 7.326381 5.670456 8.042088 8.279238 6.837536 5.165248 2.142220 4.660485 1.100596 10.454055 11.363228 7.788001 4.719524 9.325575 6.980032 5.921473 4.609691 5.322757 5.336748 1.783468 1.783100 0.000000 2.336022 11.861723 3.311421 9.906189 8.548438 6.456685 6.049665 5.707399 3.720383 4.765180 4.320956 7.925673 10.655477 10.792456 10.056368 2.167400 1.103224 6.912780 6.383428 4.806925 3.966385 8.520313 11.839423 10.737902 10.709477 9.471526 9.472141 10.918811 0.000000 3.072613 12.784178 2.820344 10.700006 9.362318 7.091255 6.397434 6.612528 4.364504 5.029869 5.306000 8.548093 11.606759 11.404571 11.181154 2.141853 1.102408 7.078882 7.430815 4.730738 5.209199 8.957261 12.489440 11.307251 11.183909 10.670822 10.577094 12.113629 1.780447 0.000000 3.072529 12.715124 2.820548 10.662612 9.321762 7.090875 6.390940 6.618293 4.364132 5.021393 5.313489 8.548441 11.532297 11.405502 11.066312 2.141820 1.102421 7.068115 7.439844 4.715046 5.222908 8.994115 12.482219 11.187026 11.342412 10.405197 10.601676 11.978534 1.780388 1.774831 0.000000 1.7194305 0.1478260 0.1367597 -10.04329 -10.00945 -9.97333 -9.94063 -9.93384 -9.92037 -9.91291 -9.91232 -9.91204 -9.90942 -9.90809 -9.89819 -1.04549 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85934 0.94840 0.87462 0.99822 1.23080 1.23171 0.13857 0.40412 0.45864 1.13244 0.85925 0.97120 0.83675 1.08769 1.30509 1.01985 0.22017 0.43038 0.37043 1.13244 0.85924 0.97407 0.83185 1.31650 1.07569 1.02694 0.42503 0.21385 0.33859 1.15928 0.83100 0.83309 0.71351 0.90788 0.97209 1.16569 0.04943 0.12920 0.41022 1.15975 0.83024 0.88869 0.75725 0.85836 1.17030 0.88579 -0.08997 0.23623 0.27881 1.17434 0.81391 0.75721 0.41768 0.90908 0.90442 0.80441 -0.13143 -0.21377 0.12034 1.17435 0.81397 0.74992 0.57020 0.92662 0.91262 0.78807 0.07225 0.16157 0.23005 1.17435 0.81401 0.75307 0.54521 0.94033 0.90280 0.78299 0.10815 0.11665 0.20855 1.17442 0.81400 0.77670 0.29292 0.76045 0.93789 0.85500 -0.07162 -0.04632 0.15618 1.17431 0.81406 0.74948 0.53630 0.95220 0.89919 0.79707 0.05473 0.12079 0.22441 1.17433 0.81404 0.75060 0.54999 0.92574 0.91365 0.79892 0.05395 0.19167 0.23066 1.17431 0.81410 0.76031 0.53242 0.89843 0.91680 0.80406 0.00876 0.20807 0.26206 1.17457 0.81411 0.80390 0.19089 0.86016 0.89087 0.73428 0.04918 0.04789 0.14525 1.17421 0.81442 0.73086 0.71648 0.96538 0.79027 0.94373 0.23440 0.10066 0.19537 1.17415 0.81430 0.72924 0.69244 0.94879 0.87159 0.93463 0.20786 0.16842 0.21869 1.17459 0.81399 0.81355 0.20049 0.85478 0.86206 0.75302 0.06804 0.06239 0.13533 1.17414 0.81433 0.72700 0.71407 0.90294 0.92047 0.93724 0.17182 0.20160 0.21745 0.51800 0.25137 0.51374 0.22175 0.50456 0.19159 0.51423 0.22528 0.51609 0.26251 0.49693 0.21476 0.51079 0.24905 0.51073 0.24889 0.50346 0.24426 0.50397 0.24831 0.50598 0.24622 0.50474 0.22779 0.50317 0.24719 0.50316 0.24724 2.5191 -0.2606 0.3754 2.5602 -112.1114 -90.4846 -100.0124 -14.7139 4.2720 -2.6822 -11.2419 10.3849 0.8571 -14.7139 4.2720 -2.6822 287.6829 -17.5809 3.8421 -38.7140 -36.8478 16.9156 -3.6392 -7.3359 1.9890 11.5223 -9281.9224 -793.4684 -195.2870 -574.2393 207.3249 -82.4073 84.2656 54.0223 105.5467 -1503.9057 -1430.8885 -165.7949 58.5241 26.3086 -28.3763 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.992108 0.000000 2.357959 11.300043 0.000000 7.852415 2.324436 9.016856 0.000000 6.485538 3.551786 7.756520 1.386266 0.000000 4.253744 5.963669 5.336752 3.697606 2.422308 0.000000 3.780793 7.152349 4.266847 4.833482 3.698486 1.420496 0.000000 3.681608 6.329984 5.343150 4.286696 2.900468 1.425792 2.444985 0.000000 1.428541 8.653109 2.948061 6.468737 5.118176 2.832147 2.425449 2.440550 0.000000 2.533368 8.423115 2.894171 6.128238 4.895489 2.475776 1.411249 2.845658 1.414764 0.000000 2.372741 7.717192 4.333049 5.687486 4.301260 2.455175 2.813434 1.402191 1.417344 2.465352 0.000000 5.722262 4.659329 6.697864 2.340206 1.320259 1.468568 2.493569 2.534777 4.300251 3.803987 3.812683 0.000000 8.758861 1.263841 10.143079 1.421390 2.394285 4.814842 6.075333 5.085935 7.438744 7.289409 6.465974 3.610627 0.000000 8.573593 2.783894 9.402596 1.474901 2.519404 4.320256 5.136180 5.251074 7.149321 6.530865 6.607771 2.852626 2.503193 0.000000 8.359278 2.454768 10.031941 2.501101 2.733253 4.894276 6.285759 4.724054 7.164086 7.307878 5.990917 4.049823 1.517944 3.869445 0.000000 1.413850 11.167577 1.247847 8.955768 7.623389 5.271040 4.476670 4.944925 2.522807 3.073787 3.724446 6.717090 9.959311 9.530071 9.664182 0.000000 2.391158 12.383141 2.461129 10.235953 8.873674 6.601492 5.932639 6.066469 3.774382 4.547963 4.722581 8.066586 11.148446 10.907327 10.708623 1.512732 0.000000 4.684526 7.226924 4.716139 4.918109 4.014732 2.180457 1.097149 3.441311 3.416754 2.163027 3.910577 2.698941 6.272002 4.895932 6.727575 5.167892 6.669153 0.000000 4.547302 5.689504 6.377208 3.899452 2.582864 2.175565 3.433089 1.093992 3.438049 3.939586 2.174674 2.751575 4.425760 5.093549 3.821923 5.882923 6.886853 4.341180 0.000000 2.819589 9.333263 2.218329 7.016061 5.851090 3.463929 2.182938 3.935450 2.182765 1.089799 3.453992 4.675897 8.240334 7.263850 8.344022 2.822126 4.331224 2.498848 5.029385 0.000000 2.525289 8.220263 4.795655 6.359039 4.989392 3.455934 3.907172 2.182246 2.166799 3.443448 1.094108 4.712841 6.956463 7.414829 6.257475 3.936843 4.610215 5.004257 2.530874 4.340844 0.000000 6.294192 4.881885 6.912812 2.627547 2.135548 2.192007 2.662996 3.493152 4.870777 4.073178 4.646832 1.103407 4.038026 2.515977 4.793247 7.123706 8.552040 2.397092 3.837798 4.753163 5.627071 0.000000 9.631278 2.244365 10.501388 2.078592 3.378559 5.379623 6.234647 6.223999 8.211768 7.626610 7.603925 3.912114 2.500496 1.099967 4.010990 10.614090 11.978286 5.984913 5.951037 8.363569 8.357960 3.613794 0.000000 8.440431 3.539322 9.117126 2.135309 2.856724 4.263877 4.907846 5.313377 7.021664 6.298705 6.607959 2.878518 3.232511 1.106068 4.501656 9.319713 10.726093 4.558262 5.291266 6.956529 7.472673 2.342775 1.801997 0.000000 8.443299 3.539145 9.121362 2.135169 2.857394 4.266753 4.913940 5.313254 7.024667 6.304269 6.608481 2.881247 3.232846 1.106090 4.502606 9.323105 10.728813 4.567023 5.288591 6.963515 7.471818 2.347662 1.802122 1.804140 0.000000 7.820154 3.181036 9.548856 2.798086 2.684454 4.569071 5.960377 4.267714 6.670211 6.895663 5.470740 3.908006 2.173493 4.198647 1.102911 9.136904 10.142826 6.484022 3.345655 7.943020 5.690995 4.744810 4.487514 4.589328 4.924723 0.000000 7.834281 3.176787 9.564261 2.802720 2.694354 4.582943 5.976490 4.278927 6.684672 6.912107 5.482432 3.919970 2.173078 4.202502 1.103040 9.151537 10.156536 6.500729 3.352484 7.960445 5.700189 4.756154 4.488673 4.929588 4.593952 1.770246 0.000000 9.343203 2.555831 11.084457 3.403406 3.818146 5.989420 7.384454 5.753403 8.191805 8.389507 6.970523 5.137803 2.130870 4.632290 1.100013 10.673238 11.666235 7.822623 4.796523 9.432654 7.142740 5.838094 4.545086 5.299552 5.302551 1.805494 1.805082 0.000000 2.409744 12.186751 3.338249 10.136264 8.753477 6.625160 6.181276 5.868750 3.829126 4.877691 4.471459 8.088837 10.932378 10.940524 10.351953 2.172092 1.098624 7.040522 6.556065 4.894521 4.112725 8.699855 11.982480 10.821199 10.823406 9.763282 9.776143 11.254701 0.000000 3.135242 13.022954 2.793551 10.861820 9.512449 7.223738 6.490355 6.745792 4.446676 5.105473 5.429864 8.673719 11.796843 11.492034 11.382515 2.146141 1.104001 7.162560 7.577443 4.781887 5.337539 9.113955 12.567201 11.360310 11.221077 10.891902 10.760321 12.344048 1.801798 0.000000 3.136198 13.024406 2.793361 10.864049 9.514714 7.225974 6.491039 6.749192 4.448268 5.105334 5.433309 8.676129 11.798290 11.494646 11.383202 2.146405 1.104028 7.162442 7.581643 4.779865 5.342012 9.116389 12.569484 11.221252 11.365919 10.747755 10.906706 12.343429 1.801809 1.776940 0.000000 1.7490861 0.1426030 0.1321851 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= 188 188 189 189 189 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 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= 7053 LenP2D= 22899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.429496901993 -799.277309504766 0.152187397227 -799.691712618723 -0.414403113957 -799.757280714564 -0.065568095841 -799.805525381200 -0.048244666636 -799.812245898844 -0.006720517644 -799.812931464432 -0.000685565588 -799.813003602080 -0.000072137648 -799.813013316080 -0.000009714000 -799.813079260813 -0.000065944733 -799.813078825875 0.000000434938 -799.813079566879 -0.000000741004 -799.813079636214 -0.000000069336 -799.813079663393 -0.000000027179 -799.813079665818 -0.000000002424 -799.813079665896 -0.000000000078 -799.813079665945 -0.000000000049 -799.813079665932 0.000000000014 -799.813079666 18 7.968621645114e+02 -4.071372280504e+03 1.372714053680e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. 9.91078573e-01 -1.02515459e-01 1.47676081e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000786425 -0.012661381 0.005215306 -0.069475969 0.007623090 -0.002164016 0.009829981 0.066448915 -0.027660458 -0.013012835 0.006240162 -0.001399156 0.002668623 -0.011063909 0.003326436 -0.016558951 0.007947941 -0.001898688 -0.001727838 0.003373080 0.000072196 -0.004713061 -0.010898821 0.004164334 0.001313239 -0.006838031 0.002746438 0.006293608 0.014535673 -0.006774878 -0.004696434 0.000159520 -0.000283161 0.013593916 0.000812410 -0.000476726 0.051910644 0.006517469 -0.000686349 -0.007940752 -0.002229693 0.000631064 0.009750583 -0.015623801 0.002626066 -0.002390011 -0.056188590 0.023183165 0.019461851 -0.011402304 0.003656025 -0.001887826 0.003471628 -0.001297767 -0.002425129 0.000885148 -0.000156432 -0.002489175 -0.002618114 0.001241388 0.002413761 -0.002589257 0.001172674 -0.005157258 0.002368286 -0.001583136 0.007112407 -0.005142446 0.001013226 0.003599184 0.000179309 -0.002250008 0.003646207 0.000993247 0.001967957 0.001586019 0.001647514 -0.001031006 0.001690726 0.001844552 0.000824285 -0.003119420 0.003430008 -0.000610123 -0.002604964 0.003722634 -0.001386010 0.001302132 0.002765306 -0.000511319 0.001240316 0.002290454 -0.001671326 0.069475969 0.014455395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.826843931900 -799.826860388570 -0.000016456670 -799.826860077443 0.000000311128 -799.826860500085 -0.000000422643 -799.826860528776 -0.000000028690 -799.826860536085 -0.000000007309 -799.826860536383 -0.000000000298 -799.826860536451 -0.000000000068 -799.826860536491 -0.000000000040 -799.826860536 9 7.960844002437e+02 -4.043308875248e+03 1.359070466776e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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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 1.13236 0.85931 0.95034 0.88615 0.98249 1.21947 1.23145 0.15522 0.40057 0.46837 1.13253 0.85918 0.97419 0.85988 1.05014 1.29023 1.03363 0.23915 0.44216 0.38878 1.13253 0.85916 0.97712 0.85689 1.31329 1.05063 1.01466 0.43699 0.22055 0.36313 1.15929 0.83100 0.83477 0.70012 0.90593 0.98275 1.15441 0.06838 0.12076 0.39774 1.15984 0.83015 0.89338 0.78432 0.84050 1.14741 0.89313 -0.07826 0.23696 0.28013 1.17436 0.81393 0.75612 0.43264 0.90463 0.91039 0.79183 -0.13363 -0.26772 0.16982 1.17439 0.81399 0.75002 0.58199 0.91807 0.92126 0.76952 0.06738 0.14461 0.24443 1.17438 0.81402 0.75297 0.55827 0.93448 0.91460 0.76246 0.10999 0.11078 0.21741 1.17448 0.81403 0.77519 0.32497 0.74389 0.94105 0.83701 -0.07807 -0.06827 0.18527 1.17435 0.81408 0.75107 0.54357 0.94399 0.90699 0.77820 0.06165 0.11132 0.23183 1.17436 0.81406 0.75027 0.56173 0.91865 0.92316 0.78262 0.04903 0.17680 0.23903 1.17434 0.81409 0.76222 0.53677 0.90002 0.91080 0.79813 -0.00284 0.21690 0.25469 1.17463 0.81416 0.80222 0.21313 0.84645 0.87798 0.72969 0.04277 0.06831 0.15448 1.17421 0.81440 0.73216 0.71802 0.97632 0.79024 0.93641 0.23521 0.09423 0.18844 1.17419 0.81430 0.72983 0.69562 0.94824 0.86234 0.92901 0.20687 0.16803 0.21429 1.17471 0.81401 0.81480 0.23696 0.83739 0.85040 0.72665 0.07476 0.05008 0.15307 1.17417 0.81434 0.72818 0.71684 0.88560 0.92337 0.93810 0.16374 0.19766 0.21503 0.51476 0.25951 0.51232 0.22056 0.50595 0.18973 0.51142 0.23201 0.51465 0.26134 0.50017 0.21169 0.50895 0.25177 0.50893 0.25159 0.50378 0.24920 0.50374 0.24945 0.50649 0.24712 0.50636 0.23400 0.50225 0.24591 0.50225 0.24594 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285733 -0.269886 -0.224958 -0.155157 0.012428 0.447641 -0.385659 -0.349341 0.350455 -0.317044 -0.389706 -0.365121 0.276177 -0.659644 -0.742724 0.267154 -0.757031 0.225730 0.267125 0.304317 0.256570 0.224012 0.288137 0.239271 0.239485 0.247023 0.246808 0.246390 0.259637 0.251834 0.251812 0.00000 1.22902109e+00 -8.68436573e-02 1.76421256e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1239 -0.2207 0.0448 3.1320 -117.2406 -91.3830 -100.5923 -15.7332 4.6002 -2.7357 -14.1686 11.6890 2.4797 -15.7332 4.6002 -2.7357 333.9826 -15.7015 2.3046 -38.8681 -42.4966 8.8526 -2.2216 -5.5623 0.9990 11.4297 -9821.5817 -792.3657 -181.3960 -593.2108 212.3334 -101.7370 85.9271 54.4608 104.4309 -1593.3206 -1475.8776 -168.3944 41.2785 25.5121 -26.9161 0 -799.8268605 6.695E-9 3.163E-5 -10.5340343,8.6904599,1.8435744,-11.6972178,3.4201177,-2.033936 C01 [X(C12H14N2O3)] 1.2290211 -0.0868437 0.0176421 @ 0.000038990 0.000020985 0.000031929 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0.000005772 -0.000007679 0.000000201 0.000004435 -0.000014341 0.000008947 0.000003062 -0.000010789 0.000013053 0.000002468 220.13999999999993 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000253564 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19734.inp" -scrdir="/scratch/" chk=000253564-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 000253564 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000050 0.027494 0.006737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.3271513042 198 464 198 62 62 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.992108 0.000000 2.357959 11.300043 0.000000 7.852414 2.324436 9.016855 0.000000 6.485537 3.551787 7.756519 1.386266 0.000000 4.253744 5.963670 5.336752 3.697605 2.422308 0.000000 3.780793 7.152349 4.266846 4.833482 3.698486 1.420496 0.000000 3.681608 6.329985 5.343150 4.286695 2.900468 1.425792 2.444985 0.000000 1.428540 8.653109 2.948060 6.468736 5.118176 2.832147 2.425449 2.440550 0.000000 2.533368 8.423115 2.894170 6.128238 4.895488 2.475776 1.411249 2.845658 1.414764 0.000000 2.372740 7.717193 4.333049 5.687486 4.301260 2.455175 2.813434 1.402191 1.417344 2.465352 0.000000 5.722261 4.659329 6.697864 2.340206 1.320258 1.468568 2.493569 2.534777 4.300251 3.803987 3.812683 0.000000 8.758860 1.263841 10.143078 1.421389 2.394285 4.814842 6.075333 5.085935 7.438744 7.289409 6.465974 3.610627 0.000000 8.573593 2.783894 9.402596 1.474901 2.519404 4.320256 5.136181 5.251075 7.149322 6.530866 6.607771 2.852627 2.503192 0.000000 8.359279 2.454768 10.031941 2.501101 2.733254 4.894277 6.285759 4.724055 7.164087 7.307879 5.990917 4.049824 1.517944 3.869445 0.000000 1.413851 11.167578 1.247847 8.955768 7.623389 5.271040 4.476670 4.944925 2.522807 3.073787 3.724446 6.717090 9.959311 9.530072 9.664183 0.000000 2.391158 12.383141 2.461129 10.235952 8.873674 6.601491 5.932639 6.066468 3.774381 4.547963 4.722581 8.066585 11.148446 10.907327 10.708623 1.512732 0.000000 4.684526 7.226924 4.716138 4.918109 4.014732 2.180457 1.097149 3.441311 3.416754 2.163027 3.910577 2.698941 6.272002 4.895933 6.727576 5.167892 6.669152 0.000000 4.547301 5.689504 6.377207 3.899451 2.582864 2.175564 3.433088 1.093992 3.438048 3.939586 2.174674 2.751574 4.425760 5.093549 3.821924 5.882923 6.886852 4.341179 0.000000 2.819589 9.333263 2.218328 7.016061 5.851089 3.463929 2.182938 3.935450 2.182765 1.089799 3.453992 4.675896 8.240334 7.263851 8.344023 2.822126 4.331224 2.498848 5.029384 0.000000 2.525289 8.220263 4.795655 6.359039 4.989392 3.455934 3.907172 2.182245 2.166799 3.443448 1.094108 4.712841 6.956463 7.414830 6.257476 3.936843 4.610215 5.004257 2.530874 4.340844 0.000000 6.294192 4.881884 6.912812 2.627546 2.135547 2.192007 2.662996 3.493152 4.870777 4.073179 4.646832 1.103407 4.038025 2.515977 4.793247 7.123707 8.552041 2.397093 3.837797 4.753164 5.627071 0.000000 9.631278 2.244365 10.501388 2.078592 3.378559 5.379623 6.234646 6.223999 8.211768 7.626610 7.603925 3.912114 2.500495 1.099966 4.010990 10.614090 11.978286 5.984913 5.951036 8.363569 8.357960 3.613794 0.000000 8.440430 3.539322 9.117125 2.135309 2.856724 4.263877 4.907846 5.313378 7.021664 6.298706 6.607959 2.878518 3.232511 1.106069 4.501657 9.319714 10.726093 4.558262 5.291266 6.956529 7.472673 2.342774 1.801998 0.000000 8.443298 3.539145 9.121361 2.135169 2.857394 4.266753 4.913940 5.313255 7.024667 6.304270 6.608481 2.881247 3.232846 1.106090 4.502606 9.323105 10.728813 4.567023 5.288591 6.963515 7.471818 2.347662 1.802122 1.804141 0.000000 7.820154 3.181036 9.548856 2.798086 2.684455 4.569072 5.960377 4.267715 6.670211 6.895664 5.470740 3.908006 2.173494 4.198647 1.102911 9.136905 10.142826 6.484022 3.345656 7.943020 5.690996 4.744810 4.487514 4.589328 4.924723 0.000000 7.834281 3.176786 9.564261 2.802719 2.694354 4.582943 5.976489 4.278927 6.684672 6.912107 5.482433 3.919970 2.173078 4.202501 1.103040 9.151538 10.156536 6.500729 3.352484 7.960445 5.700190 4.756154 4.488672 4.929588 4.593951 1.770246 0.000000 9.343202 2.555831 11.084457 3.403406 3.818146 5.989420 7.384453 5.753403 8.191805 8.389507 6.970523 5.137803 2.130871 4.632290 1.100012 10.673238 11.666235 7.822623 4.796523 9.432653 7.142739 5.838093 4.545086 5.299552 5.302551 1.805494 1.805082 0.000000 2.409744 12.186751 3.338250 10.136263 8.753477 6.625160 6.181276 5.868750 3.829126 4.877690 4.471459 8.088837 10.932378 10.940524 10.351954 2.172092 1.098624 7.040522 6.556065 4.894521 4.112725 8.699856 11.982480 10.821199 10.823406 9.763282 9.776143 11.254701 0.000000 3.135243 13.022954 2.793551 10.861820 9.512448 7.223738 6.490355 6.745792 4.446676 5.105473 5.429864 8.673719 11.796843 11.492035 11.382516 2.146141 1.104002 7.162560 7.577442 4.781887 5.337539 9.113955 12.567200 11.360310 11.221077 10.891902 10.760321 12.344047 1.801798 0.000000 3.136199 13.024406 2.793362 10.864049 9.514714 7.225974 6.491039 6.749192 4.448268 5.105334 5.433309 8.676129 11.798290 11.494647 11.383203 2.146405 1.104028 7.162442 7.581643 4.779865 5.342012 9.116390 12.569484 11.221252 11.365919 10.747756 10.906707 12.343429 1.801808 1.776940 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,14,7,8,10,11,12,13,16,6,9,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s7s9;s8s9;s5s6;s2s4;s4;s13;s1s3;s16;s7;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7490860 0.1426030 0.1321851 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= 7053 LenP2D= 22899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-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= 187 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.438453531901 -799.176804093869 0.261649438032 -799.697839150630 -0.521035056760 -799.780206881507 -0.082367730878 -799.811624000928 -0.031417119420 -799.825218938914 -0.013594937986 -799.826833250787 -0.001614311873 -799.826974517947 -0.000141267160 -799.826991633209 -0.000017115263 -799.826929735779 0.000061897430 -799.826929127658 0.000000608121 -799.826930110564 -0.000000982906 -799.826930130608 -0.000000020044 -799.826930174983 -0.000000044375 -799.826930178041 -0.000000003058 -799.826930178170 -0.000000000128 -799.826930178243 -0.000000000074 -799.826930178246 -0.000000000003 -799.826930178 18 7.960839706369e+02 -4.043307764936e+03 1.359069712817e+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= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024016. 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= 8.78D-15 1.04D-09 XBig12= 1.10D+03 2.99D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 3.19D+02 4.11D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 1.04D+00 9.75D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 6.32D-04 3.02D-03. 74 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 7.07D-08 3.16D-05. 13 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 3.71D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 8.43D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.65D-15 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.198 5.381 150.540 0.034 0.107 76.176 631.872 39.389 305.071 0.114 0.393 117.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.800S 2018-02-12T13:11:49.000+01:00 -18.82942 -18.77643 -18.74620 -14.07635 -14.04759 -10.04948 -10.01032 -9.98379 -9.94933 -9.93722 -9.93074 -9.92280 -9.92123 -9.91866 -9.91825 -9.91820 -9.89770 -1.02608 -0.97216 -0.95595 -0.92936 -0.80436 -0.78057 -0.72025 -0.69555 -0.69326 -0.68412 -0.64244 -0.61208 -0.57589 -0.55751 -0.52408 -0.50047 -0.47842 -0.45524 -0.44787 -0.43601 -0.43501 -0.43296 -0.42462 -0.40415 -0.40028 -0.38899 -0.38408 -0.37624 -0.37359 -0.37006 -0.36050 -0.35248 -0.35225 -0.34361 -0.33122 -0.32585 -0.31464 -0.31288 -0.29796 -0.24536 -0.24460 -0.24202 -0.24031 -0.21280 -0.19658 -0.09291 -0.05982 -0.05131 -0.02655 0.00500 0.04803 0.06577 0.08502 0.09272 0.09683 0.10150 0.10345 0.11171 0.12620 0.12840 0.14030 0.14360 0.14925 0.15184 0.15858 0.15916 0.16369 0.16478 0.17467 0.17981 0.18043 0.20299 0.21616 0.21716 0.22278 0.23604 0.24416 0.24920 0.25042 0.25561 0.26318 0.26418 0.27735 0.28022 0.29165 0.30651 0.31323 0.31608 0.32791 0.33315 0.33736 0.34210 0.34950 0.35928 0.37062 0.37349 0.38025 0.38244 0.39223 0.39484 0.39964 0.41947 0.42272 0.42458 0.43345 0.44721 0.46436 0.48762 0.48800 0.49756 0.51107 0.53193 0.53638 0.56309 0.59522 0.60308 0.61304 0.63964 0.64275 0.64515 0.65110 0.66945 0.67673 0.70584 0.73402 0.75482 0.76796 0.78465 0.79438 0.82998 0.83898 0.84797 0.87025 0.88829 0.89740 0.91502 0.93302 0.95058 0.96811 0.98314 1.01262 1.02390 1.04164 1.04244 1.05557 1.05778 1.06699 1.09053 1.09161 1.14410 1.15879 1.19890 1.20997 1.22898 1.24406 1.28925 1.30582 1.33422 1.39338 1.45005 1.54853 1.63711 1.64319 1.69174 22.27515 22.35419 22.39268 22.50001 22.53850 22.56280 22.58328 22.59681 22.61830 22.67134 22.71280 22.76983 31.42053 31.53083 41.49494 41.50790 41.53524 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285681 -0.269823 -0.224840 -0.155159 0.012471 0.447656 -0.385632 -0.349521 0.350568 -0.317053 -0.389668 -0.365143 0.276076 -0.659674 -0.742721 0.266876 -0.757012 0.225729 0.267223 0.304293 0.256584 0.223997 0.288161 0.239287 0.239497 0.247028 0.246817 0.246384 0.259639 0.251833 0.251808 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 N N C C C C C C C C C C C C -0.285681 -0.269823 -0.224840 -0.155159 0.012471 0.447656 -0.159903 -0.082298 0.350568 -0.012760 -0.133084 -0.141147 0.276076 0.107271 -0.002493 0.266876 0.006269 0.00000 -1.22682391e+00 1.16760765e-01 2.30048473e-03 3.45198295e+02 5.38063896e+00 1.50539655e+02 3.41797863e-02 1.06570569e-01 7.61755591e+01 -70.8394 -0.0010 -0.0009 0.0001 3.4354 7.5949 15.9228 26.1278 43.4741 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 -70.8373 26.0294 43.4737 52.4683 57.3411 84.5533 122.4933 137.8859 140.1707 173.5711 203.2060 219.9270 234.2483 277.8699 326.4696 343.1244 347.1730 388.3861 406.1580 423.1071 427.4961 505.8951 532.8628 535.6838 566.8885 574.2360 593.7632 624.0696 656.2841 726.8971 734.3346 766.0657 842.4726 853.6563 869.9035 882.9236 924.8044 951.4472 978.7390 983.3277 988.7331 998.8828 1006.5714 1035.4734 1045.3912 1112.6542 1114.8714 1133.4269 1149.0162 1170.0933 1190.9673 1197.3846 1254.2353 1292.4180 1311.7410 1367.5577 1381.8891 1383.6394 1387.2103 1412.4307 1420.3012 1445.5549 1453.3942 1453.9061 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