Gaussian 09 GINC-KIMIK2099 CBGUSER 000164597 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:12,8,17,14,18,13,9,16,10,11,15,7,5,6,4,1,2,3/E:(9,10)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:30O1O1O1ONNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s4s13;s14;s16s17;s8;s8;s12;s12;s12;s13;s14;s5;s6;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22724.inp" -scrdir="/scratch/" chk=000164597.chk nprocshared=8 mem=21GB #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 000164597 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 17 17 18 10 11 15 16 30 10 15 26 11 15 27 8 9 10 11 12 19 20 13 14 21 22 23 16 24 17 25 18 18 28 29 1.2328 1.2329 1.2324 1.3608 0.9727 1.3833 1.3862 1.0163 1.3832 1.3864 1.0163 1.5352 1.503 1.5314 1.5313 1.5135 1.0986 1.0985 1.3891 1.389 1.0943 1.0942 1.096 1.3949 1.0862 1.3949 1.0823 1.3948 1.395 1.0863 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 12 12 19 7 7 13 1 1 5 2 2 6 8 8 8 21 21 22 9 9 16 9 9 17 3 3 5 4 4 13 14 14 18 16 16 17 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 30 15 26 26 15 27 27 9 10 11 10 11 11 12 19 20 19 20 20 13 14 14 5 7 7 6 7 7 21 22 23 22 23 23 16 24 24 17 25 25 5 6 6 13 18 18 18 28 28 17 29 29 108.9088 127.5692 116.2237 116.1761 127.5656 116.2271 116.1712 108.7624 107.2174 107.216 108.7409 108.75 115.956 111.1105 112.3568 112.3368 107.0264 105.3771 108.2504 119.5879 119.5661 120.846 121.833 122.0656 116.078 121.8365 122.064 116.0757 112.481 112.7082 109.4941 108.2698 106.8212 106.744 119.577 121.4037 119.0191 119.5812 125.7202 114.6984 122.3113 122.3109 115.3688 120.0139 119.9902 119.9958 119.9907 120.0934 119.9159 120.0093 120.7219 119.2687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 30 30 15 15 26 26 10 10 26 26 15 15 27 27 11 11 27 27 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 19 19 19 20 20 20 7 7 14 14 7 7 13 13 9 9 24 24 9 9 25 25 4 4 13 13 14 14 28 28 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 18 1 7 1 7 3 6 3 6 2 7 2 7 3 5 3 5 12 19 20 12 19 20 12 19 20 13 14 13 14 13 14 1 5 1 5 1 5 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 16 24 16 24 17 25 17 25 4 18 4 18 18 28 18 28 17 29 17 29 16 29 16 29 -179.977 -0.0252 -175.7395 5.9885 2.1423 -176.1297 -179.7036 1.365 2.4137 -176.5176 175.5227 -6.2197 -2.1922 176.0654 179.8316 -1.2371 -2.4524 176.4789 -178.6521 61.4684 -60.8812 63.9282 -55.9513 -178.3009 -61.2224 178.8982 56.5485 -176.4624 3.5475 -60.0159 119.994 67.0877 -112.9024 49.2302 -132.5022 -68.2035 110.0641 168.9309 -12.8015 -49.1417 132.6051 68.2962 -109.9571 -168.843 12.9037 -60.8338 61.9153 -179.4361 62.1675 -175.0834 -56.4347 177.249 -60.0019 58.6467 -179.9987 -0.202 -0.0087 179.7879 179.9893 -0.2007 -0.0007 179.8093 179.9657 0.0139 0.1642 -179.7876 0.0049 179.962 -179.8253 0.1318 -179.9616 0.037 -0.0097 179.9888 0.0003 -179.9983 -179.9569 0.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8083 LenP2D= 27306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00384 0.00586 0.00691 0.01109 0.01551 0.01602 0.01691 0.01886 0.01896 0.02156 0.02156 0.02157 0.02163 0.02174 0.02191 0.02196 0.02210 0.02221 0.03042 0.03496 0.03849 0.04935 0.05230 0.05477 0.05793 0.05815 0.07842 0.09888 0.12295 0.14657 0.14795 0.15750 0.15951 0.15985 0.15998 0.16000 0.16003 0.16015 0.16097 0.16778 0.18401 0.21983 0.22217 0.22608 0.23086 0.23388 0.23820 0.24663 0.24994 0.24996 0.25093 0.27680 0.27814 0.29019 0.29132 0.31878 0.33744 0.33872 0.34202 0.34343 0.34360 0.34699 0.35196 0.35243 0.35498 0.36605 0.42575 0.43355 0.44754 0.44773 0.44934 0.45167 0.45648 0.46495 0.47673 0.47820 0.48049 0.48110 0.52808 0.53166 0.87516 0.89904 0.89934 RFO step: Lambda=-3.49647480D-07. 1 2 3 0.00243172 0.00000232 0.00000000 0.00000141 0.00000015 0.00000015 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 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.37216 2.37221 2.37208 2.65424 1.86915 2.66200 2.65781 1.93824 2.66180 2.65729 1.93813 2.94667 2.95024 2.92251 2.92370 2.91500 2.08615 2.08616 2.67500 2.67582 2.08856 2.08879 2.08654 2.66572 2.06920 2.66828 2.06273 2.67373 2.66520 2.06949 2.07381 1.93911 2.22812 2.03838 2.01574 2.22736 2.03865 2.01608 1.97615 1.88848 1.88819 1.85919 1.85427 2.00008 1.98336 1.87911 1.87839 1.91236 1.90920 1.89954 2.07234 2.12693 2.08390 2.09641 2.14360 2.04303 2.09668 2.14309 2.04320 1.95194 1.95109 1.91658 1.89810 1.87139 1.87129 2.09779 2.13560 2.04980 2.09210 2.11011 2.08097 2.14266 2.14310 1.99730 2.03064 2.14590 2.10664 2.11296 2.08659 2.08364 2.07297 2.10702 2.10319 -3.14141 -0.00007 -3.03387 0.12582 0.05851 -3.06498 3.12334 -0.00122 0.03041 -3.09415 3.02854 -0.13465 -0.06007 3.05992 -3.11850 0.00606 -0.02931 3.09525 3.13607 1.01475 -1.03032 1.07948 -1.04183 -3.08690 -1.09684 3.06504 1.01997 -3.11028 0.03712 -1.03670 2.11069 1.10289 -2.03290 0.81595 -2.34427 -1.31410 1.80887 2.92407 -0.23616 -0.81541 2.34840 1.31167 -1.80771 -2.92369 0.24013 -1.07365 1.05951 3.13420 1.02902 -3.12100 -1.04632 3.11004 -1.03999 1.03470 -3.13660 0.00685 -0.00066 -3.14040 3.13658 -0.00549 0.00082 -3.14124 -3.14145 0.00040 -0.00162 3.14023 -0.00072 3.14121 3.14133 0.00009 3.14158 0.00004 -0.00028 3.14136 0.00045 -3.14120 -3.14149 0.00005 0.00000 -0.00001 0.00012 -0.00012 0.00003 0.00009 0.00005 0.00003 0.00010 0.00007 0.00004 -0.00011 0.00003 0.00010 0.00006 0.00005 0.00003 0.00002 0.00005 -0.00007 0.00002 0.00002 0.00004 -0.00002 0.00003 0.00009 0.00003 0.00010 -0.00007 0.00001 0.00002 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00003 0.00004 0.00004 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00008 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00003 0.00001 0.00006 0.00004 0.00003 0.00006 0.00004 0.00003 -0.00006 0.00001 0.00007 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00003 0.00004 0.00005 -0.00001 0.00005 0.00005 0.00004 0.00007 0.00000 0.00002 0.00003 -0.00009 0.00001 0.00004 -0.00006 0.00001 0.00004 -0.00006 0.00005 0.00008 0.00005 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 -0.00004 0.00004 0.00004 0.00004 -0.00007 0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00005 -0.00004 -0.00010 0.00004 0.00007 0.00008 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00012 0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00019 0.00007 0.00007 -0.00005 -0.00002 -0.00015 0.00010 -0.00004 0.00006 -0.00019 0.00020 -0.00004 0.00008 0.00022 -0.00005 0.00008 0.00011 0.00012 0.00010 0.00013 0.00014 0.00012 0.00010 0.00011 0.00009 -0.00022 -0.00021 -0.00014 -0.00013 -0.00027 -0.00026 -0.00023 -0.00011 -0.00030 -0.00018 -0.00014 -0.00002 -0.00007 0.00018 -0.00002 0.00024 -0.00018 0.00007 -0.00003 -0.00004 -0.00003 -0.00007 -0.00009 -0.00007 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00010 -0.00020 0.00006 0.00017 0.00009 0.00007 0.00022 0.00014 0.00008 -0.00055 0.00034 0.00038 0.00023 0.00025 0.00005 0.00003 0.00008 -0.00005 0.00003 0.00007 0.00012 0.00004 0.00004 0.00017 0.00008 0.00016 -0.00007 0.00003 0.00007 0.00029 -0.00002 0.00016 -0.00021 0.00006 0.00014 -0.00025 0.00012 0.00020 0.00016 -0.00034 -0.00002 -0.00014 0.00004 0.00016 0.00002 -0.00021 0.00000 -0.00001 0.00024 -0.00018 -0.00006 -0.00004 0.00000 -0.00001 -0.00004 0.00004 0.00005 -0.00020 -0.00013 -0.00018 0.00014 0.00020 0.00020 0.00017 -0.00005 -0.00012 -0.00007 0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00015 0.00028 -0.00014 0.00013 -0.00008 -0.00005 -0.00003 0.00005 -0.00002 0.00015 0.00015 -0.00001 0.00246 -0.00164 0.00084 -0.00161 -0.00260 -0.00001 -0.00100 -0.00255 0.00009 -0.00136 0.00128 0.00022 0.00120 -0.00095 0.00003 0.00174 0.00186 0.00178 0.00195 0.00208 0.00199 0.00190 0.00202 0.00194 -0.00226 -0.00275 -0.00217 -0.00265 -0.00252 -0.00300 0.00146 -0.00109 0.00140 -0.00115 0.00172 -0.00083 0.00270 -0.00002 0.00292 0.00021 0.00242 -0.00030 -0.00029 -0.00035 -0.00030 -0.00021 -0.00026 -0.00022 -0.00035 -0.00040 -0.00036 -0.00045 -0.00067 0.00002 -0.00020 0.00043 0.00054 -0.00006 0.00005 0.00000 0.00000 0.00021 0.00021 0.00008 0.00008 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 0.00000 -0.00002 0.00015 -0.00023 0.00007 0.00023 0.00013 0.00009 0.00028 0.00018 0.00011 -0.00062 0.00035 0.00045 0.00027 0.00024 0.00008 0.00005 0.00008 -0.00004 0.00006 0.00011 0.00016 0.00003 0.00010 0.00021 0.00012 0.00022 -0.00007 0.00005 0.00009 0.00021 -0.00001 0.00021 -0.00027 0.00007 0.00018 -0.00031 0.00017 0.00028 0.00021 -0.00042 -0.00008 -0.00018 0.00000 0.00013 -0.00002 -0.00018 0.00004 0.00004 0.00018 -0.00014 -0.00004 -0.00007 0.00001 0.00001 -0.00007 0.00005 0.00007 -0.00025 -0.00017 -0.00028 0.00018 0.00028 0.00028 0.00016 -0.00007 -0.00009 -0.00009 0.00001 0.00008 0.00005 0.00000 -0.00004 -0.00027 0.00039 -0.00012 0.00014 -0.00009 -0.00005 -0.00005 0.00007 -0.00002 0.00016 0.00015 0.00018 0.00254 -0.00157 0.00079 -0.00164 -0.00276 0.00008 -0.00104 -0.00249 -0.00010 -0.00116 0.00124 0.00030 0.00142 -0.00101 0.00011 0.00185 0.00198 0.00188 0.00208 0.00222 0.00211 0.00200 0.00213 0.00203 -0.00248 -0.00295 -0.00231 -0.00278 -0.00279 -0.00326 0.00122 -0.00120 0.00110 -0.00133 0.00158 -0.00085 0.00262 0.00016 0.00290 0.00044 0.00223 -0.00023 -0.00032 -0.00039 -0.00033 -0.00028 -0.00035 -0.00029 -0.00032 -0.00039 -0.00033 -0.00044 -0.00068 0.00002 -0.00022 0.00041 0.00055 -0.00007 0.00008 0.00000 0.00001 0.00023 0.00024 0.00009 0.00010 -0.00005 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00007 -0.00006 -0.00007 -0.00007 2.37216 2.37220 2.37222 2.65401 1.86922 2.66223 2.65794 1.93833 2.66208 2.65747 1.93824 2.94605 2.95059 2.92297 2.92398 2.91524 2.08624 2.08621 2.67508 2.67577 2.08862 2.08890 2.08670 2.66574 2.06929 2.66849 2.06284 2.67395 2.66513 2.06954 2.07391 1.93931 2.22811 2.03858 2.01547 2.22743 2.03883 2.01577 1.97633 1.88876 1.88840 1.85877 1.85419 1.99989 1.98336 1.87924 1.87838 1.91219 1.90924 1.89958 2.07251 2.12680 2.08386 2.09635 2.14361 2.04304 2.09661 2.14314 2.04327 1.95169 1.95092 1.91630 1.89828 1.87167 1.87157 2.09795 2.13553 2.04970 2.09201 2.11012 2.08105 2.14271 2.14310 1.99726 2.03037 2.14629 2.10652 2.11310 2.08650 2.08359 2.07292 2.10709 2.10318 -3.14125 0.00008 -3.03370 0.12836 0.05694 -3.06419 3.12171 -0.00398 0.03050 -3.09519 3.02604 -0.13475 -0.06123 3.06116 -3.11820 0.00748 -0.03031 3.09537 3.13791 1.01674 -1.02843 1.08157 -1.03961 -3.08478 -1.09484 3.06717 1.02200 -3.11276 0.03417 -1.03901 2.10791 1.10010 -2.03616 0.81718 -2.34548 -1.31299 1.80754 2.92565 -0.23701 -0.81279 2.34856 1.31457 -1.80726 -2.92145 0.23990 -1.07397 1.05912 3.13387 1.02874 -3.12136 -1.04661 3.10972 -1.04038 1.03437 -3.13704 0.00616 -0.00065 -3.14063 3.13699 -0.00494 0.00076 -3.14117 -3.14145 0.00040 -0.00139 3.14046 -0.00063 3.14131 3.14128 0.00005 -3.14158 0.00005 -0.00026 3.14137 0.00038 -3.14125 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.010000 0.002432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.657656e-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 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 17 17 18 10 11 15 16 30 10 15 26 11 15 27 8 9 10 11 12 19 20 13 14 21 22 23 16 24 17 25 18 18 28 29 1.2553 1.2553 1.2552 1.4046 0.9891 1.4087 1.4065 1.0257 1.4086 1.4062 1.0256 1.5593 1.5612 1.5465 1.5472 1.5426 1.1039 1.104 1.4156 1.416 1.1052 1.1053 1.1041 1.4106 1.095 1.412 1.0915 1.4149 1.4104 1.0951 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 12 12 19 7 7 13 1 1 5 2 2 6 8 8 8 21 21 22 9 9 16 9 9 17 3 3 5 4 4 13 14 14 18 16 16 17 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 30 15 26 26 15 27 27 9 10 11 10 11 11 12 19 20 19 20 20 13 14 14 5 7 7 6 7 7 21 22 23 22 23 23 16 24 24 17 25 25 5 6 6 13 18 18 18 28 28 17 29 29 111.1027 127.6618 116.7904 115.4935 127.6181 116.8062 115.5128 113.2253 108.2019 108.1853 106.5238 106.2418 114.596 113.6384 107.665 107.624 109.5703 109.3891 108.8358 118.7362 121.8642 119.3987 120.1155 122.819 117.0568 120.1308 122.79 117.0669 111.8378 111.7893 109.8118 108.7529 107.2226 107.217 120.1945 122.3608 117.4447 119.8688 120.9003 119.2309 122.7653 122.7903 114.4368 116.3472 122.951 120.7019 121.0636 119.5529 119.3835 118.7726 120.7233 120.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 30 30 15 15 26 26 10 10 26 26 15 15 27 27 11 11 27 27 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 19 19 19 20 20 20 7 7 14 14 7 7 13 13 9 9 24 24 9 9 25 25 4 4 13 13 14 14 28 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 16 16 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 18 1 7 1 7 3 6 3 6 2 7 2 7 3 5 3 5 12 19 20 12 19 20 12 19 20 13 14 13 14 13 14 1 5 1 5 1 5 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 16 24 16 24 17 25 17 25 4 18 4 18 18 28 18 28 17 29 17 29 16 29 16 -179.9894 -0.0041 -173.8281 7.209 3.3525 -175.6104 178.9544 -0.07 1.7426 -177.2818 173.5225 -7.7151 -3.4419 175.3205 -178.6771 0.347 -1.6792 177.3449 179.6833 58.1411 -59.0327 61.8499 -59.6923 -176.8661 -62.8441 175.6137 58.4399 -178.2057 2.1267 -59.3987 120.9338 63.1909 -116.4766 46.7506 -134.3169 -75.2922 103.6403 167.5366 -13.5309 -46.7198 134.5535 75.1529 -103.5739 -167.5149 13.7583 -61.5155 60.7055 179.5762 58.9588 -178.8203 -59.9496 178.1922 -59.5868 59.2839 -179.7139 0.3923 -0.038 -179.9318 179.7125 -0.3146 0.0471 -179.9799 -179.9917 0.0227 -0.0927 179.9216 -0.0415 179.9783 179.9851 0.005 -180.0008 0.0021 -0.0161 179.9868 0.0256 -179.9773 -179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:12,8,17,14,18,13,9,16,10,11,15,7,5,6,4,1,2,3/E:(9,10)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:30O1O1O1ONNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s4s13;s14;s16s17;s8;s8;s12;s12;s12;s13;s14;s5;s6;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793696 0.000000 4.581244 4.581269 0.000000 5.602259 5.727814 6.331402 0.000000 2.287447 4.057580 2.294904 5.475358 0.000000 4.057750 2.287406 2.295067 5.535772 2.343147 0.000000 2.422753 2.422630 4.148839 4.886663 2.474114 2.473857 0.000000 2.865706 2.864907 5.323079 6.113190 3.589486 3.589908 1.535193 0.000000 3.022499 3.023279 5.027916 3.649538 3.414650 3.413640 1.502974 2.469827 0.000000 1.232837 3.737289 3.593548 5.192764 1.383305 2.828064 1.531413 2.468569 2.466406 0.000000 3.737362 1.232868 3.593558 5.265620 2.827997 1.383184 1.531268 2.468431 2.466428 2.596677 0.000000 3.367015 3.317881 5.187809 7.384903 3.723182 3.703407 2.514240 1.513546 3.822216 2.955865 2.926330 0.000000 3.600874 3.699983 4.802998 2.386730 3.524865 3.572459 2.500019 3.778039 1.389063 2.999721 3.063628 5.001156 0.000000 3.768955 3.673365 6.385304 4.150637 4.676434 4.638027 2.499681 2.694586 1.388992 3.535365 3.480071 4.205673 2.416056 0.000000 3.589802 3.589826 1.232390 5.669085 1.386193 1.386380 2.917693 4.114600 3.870326 2.484626 2.484648 4.120692 3.836377 5.202056 0.000000 4.685335 4.762399 6.042560 1.360815 4.849839 4.883985 3.781728 4.868442 2.405813 4.292178 4.337115 6.217518 1.394880 2.789822 5.164831 0.000000 4.815819 4.741651 7.363184 3.658386 5.741613 5.709816 3.781509 4.085181 2.405789 4.682300 4.640608 5.597619 2.789869 1.394864 6.246560 2.416158 0.000000 5.202376 5.203425 7.216962 2.386404 5.812957 5.811318 4.280814 4.990837 2.777840 4.988458 4.988375 6.466631 2.415912 2.415957 6.230952 1.394834 1.394974 0.000000 2.600167 3.913372 6.011033 6.281287 4.009189 4.501046 2.201532 1.098586 2.759121 2.701546 3.454483 2.114584 4.066658 2.670337 4.811927 5.005868 3.956227 4.961371 0.000000 3.911635 2.605009 6.015401 6.317604 4.502567 4.014459 2.201243 1.098533 2.754090 3.454327 2.705872 2.092698 4.095062 2.611221 4.815803 5.026511 3.913318 4.953504 1.780325 0.000000 2.876292 4.034606 4.808458 7.576745 3.244025 3.801517 2.799409 2.180553 4.183379 2.630982 3.356005 1.094256 5.219142 4.743253 3.840127 6.493290 6.117347 6.874081 2.492567 3.037532 0.000000 4.107297 2.806744 4.853586 7.604749 3.865387 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2.337667 5.290194 0.000000 4.103001 2.309778 2.337697 5.315459 2.364695 0.000000 2.464120 2.464375 4.241690 4.950997 2.521513 2.522105 0.000000 2.920834 2.920368 5.453431 6.282553 3.676507 3.678230 1.559310 0.000000 3.112082 3.105591 5.038959 3.701513 3.409310 3.404662 1.561198 2.605529 0.000000 1.255294 3.772219 3.659679 5.176822 1.408669 2.853650 1.546528 2.515900 2.490480 0.000000 3.772500 1.255322 3.659223 5.210128 2.852565 1.408564 1.547156 2.516144 2.486398 2.603311 0.000000 3.412294 3.428985 5.406810 7.544814 3.880453 3.891239 2.596114 1.542553 3.989163 3.045780 3.056238 0.000000 3.703033 3.748255 4.682487 2.391937 3.440418 3.460770 2.562444 3.912796 1.415550 3.009372 3.039219 5.153752 0.000000 3.900735 3.834642 6.446508 4.222890 4.724430 4.696551 2.603145 2.933083 1.415982 3.610019 3.572248 4.472986 2.444717 0.000000 3.635957 3.635285 1.255249 5.401497 1.406455 1.406179 2.987242 4.222858 3.868323 2.526563 2.525748 4.317702 3.718506 5.258325 0.000000 4.815375 4.841434 5.875813 1.404563 4.759945 4.768948 3.868808 5.054620 2.449946 4.319693 4.335273 6.414951 1.410638 2.820132 5.028356 0.000000 4.967273 4.907512 7.351549 3.741391 5.751226 5.723841 3.894557 4.344082 2.447476 4.754526 4.721438 5.884738 2.814061 1.411990 6.247062 2.431461 0.000000 5.368694 5.348659 7.125712 2.477200 5.783384 5.771002 4.405768 5.242907 2.844972 5.058700 5.047448 6.737050 2.455575 2.457224 6.169364 1.414876 1.410365 0.000000 2.630493 3.947806 6.112863 6.409283 4.063322 4.553977 2.166762 1.103944 2.805628 2.712396 3.464267 2.176919 4.137115 2.816739 4.887288 5.131801 4.146644 5.150002 0.000000 3.953374 2.615023 6.102433 6.435682 4.548069 4.052332 2.166224 1.103950 2.812120 3.464190 2.701106 2.174590 4.158534 2.800638 4.877764 5.150713 4.138016 5.156729 1.795642 0.000000 2.894639 4.160309 5.074024 7.707468 3.437760 4.023915 2.888928 2.206653 4.335879 2.734764 3.501869 1.105216 5.360378 4.975131 4.080132 6.667428 6.363311 7.109700 2.536206 3.107347 0.000000 4.129873 2.918405 5.050649 7.721251 3.990129 3.434748 2.881958 2.206140 4.334264 3.475041 2.739563 1.105339 5.369258 4.962923 4.057945 6.674917 6.354284 7.109294 3.108816 2.536739 1.796875 0.000000 4.192024 4.195660 6.486017 8.435570 4.946419 4.951553 3.542480 2.180175 4.782048 4.033927 4.036408 1.104150 6.049758 5.000669 5.417041 7.231839 6.384909 7.388799 2.511426 2.504350 1.778563 1.778599 0.000000 3.743641 3.838342 3.730403 2.554823 2.844900 2.901756 2.787817 4.313953 2.204994 2.886767 2.952467 5.315028 1.094971 3.454220 2.921232 2.147710 3.908102 3.427258 4.664809 4.695073 5.384641 5.401766 6.316287 0.000000 4.067083 3.966012 6.987012 5.314439 5.163470 5.124563 2.827647 2.535313 2.187229 3.908749 3.853178 4.033643 3.441632 1.091549 5.749918 3.911505 2.165752 3.436874 2.273712 2.228890 4.647630 4.625199 4.345339 4.373988 0.000000 2.507273 5.123742 2.530758 5.724273 1.025671 3.281305 3.446375 4.491569 4.224361 2.082978 3.876895 4.584632 4.131835 5.490218 2.066857 5.338548 6.441466 6.394367 4.722588 5.439814 3.942228 4.769886 5.595106 3.475919 5.938886 0.000000 5.125077 2.507737 2.531211 5.763852 3.281451 1.025615 3.446886 4.493976 4.217239 3.878026 2.083010 4.600814 4.160476 5.447874 2.066778 5.351590 6.398170 6.374009 5.444976 4.709846 4.810842 3.948560 5.603325 3.555893 5.879552 4.108563 0.000000 5.762502 5.679337 8.415250 4.638153 6.753660 6.717174 4.773121 4.951565 3.437460 5.669770 5.624955 6.482633 3.909188 2.172186 7.287128 3.424286 1.095129 2.168892 4.635391 4.617154 7.022920 7.008894 6.829252 5.003177 2.485175 7.434106 7.375687 0.000000 6.366594 6.344302 8.057218 2.749589 6.797472 6.783726 5.503161 6.307974 3.942385 6.115605 6.103290 7.815075 3.452073 3.451447 7.163403 2.189230 2.182827 1.097416 6.166992 6.173601 8.192416 8.192234 8.434702 4.329146 4.340057 7.356588 7.333570 2.504757 0.000000 6.508687 6.551242 6.971534 0.989110 6.251052 6.268158 5.790752 7.036904 4.431706 6.066188 6.090580 8.367504 3.237121 4.705209 6.390079 1.987843 3.940201 2.544051 7.093902 7.117850 8.566246 8.578339 9.210751 3.529105 5.780025 6.661590 6.688484 4.667620 2.394577 0.000000 0.5767277 0.3533717 0.2895957 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8058 LenP2D= 27079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 201 201 201 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -873.341064936139 -872.955829793909 0.385235142230 -873.631642328651 -0.675812534741 -873.815759020318 -0.184116691667 -873.821816377818 -0.006057357500 -873.825120465752 -0.003304087934 -873.825409524950 -0.000289059198 -873.825439268869 -0.000029743919 -873.825447271614 -0.000008002745 -873.825263583535 0.000183688080 -873.825262894733 0.000000688801 -873.825263996391 -0.000001101657 -873.825264040999 -0.000000044608 -873.825264085137 -0.000000044138 -873.825264088566 -0.000000003429 -873.825264088735 -0.000000000169 -873.825264088744 -0.000000000010 -873.825264088782 -0.000000000038 -873.825264089 18 8.710761658117e+02 -4.757780803160e+03 1.654988842782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83104055e-01 -4.02845586e-01 2.21324470e-02 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 8 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 -0.004377318 -0.009543383 -0.031391517 -0.004076065 -0.012302688 0.030517434 0.021925027 0.028720057 0.001116259 0.007349971 0.029835239 -0.000602337 0.001361505 0.001868720 -0.009133204 0.001479757 0.001056620 0.009048761 0.006368035 -0.015922521 -0.001307024 0.015967702 -0.015745518 0.001458698 0.002153900 -0.000962458 0.000060587 -0.005768364 0.000267927 0.024119237 -0.006393390 0.002982988 -0.023539007 0.013468370 -0.008348598 -0.002202602 0.000672716 0.014415422 0.000377330 -0.018945573 -0.015135314 0.000586825 -0.005994620 -0.008486215 -0.000127010 0.003550222 -0.013953212 0.000206235 -0.006662554 0.001576613 0.000126331 -0.011739270 -0.010030365 0.000432030 -0.005405962 0.005631438 -0.002840725 -0.006349396 0.005617568 0.003046398 0.004225417 0.002518914 -0.006075355 0.003078976 0.002255319 0.006252480 0.002319379 -0.005737713 -0.000401510 0.003025422 0.005833741 -0.000414664 0.008275615 -0.001881832 -0.000130172 0.003762614 0.005295012 -0.005518473 0.003790864 0.004818598 0.005915564 -0.003960602 -0.004165643 0.000151077 -0.008101230 0.003191026 0.000086353 -0.015001147 0.006330260 0.000182001 0.031391517 0.010130857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.844065346448 -873.844087419122 -0.000022072673 -873.844086296385 0.000001122736 -873.844087666943 -0.000001370558 -873.844087687008 -0.000000020065 -873.844087697853 -0.000000010845 -873.844087698983 -0.000000001131 -873.844087699103 -0.000000000120 -873.844087699108 -0.000000000005 -873.844087699 9 8.698371189998e+02 -4.713863302575e+03 1.633854494730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805500 -18.779747 -18.776442 -18.776348 -14.076399 -14.076377 -10.075965 -10.045246 -10.045202 -9.983955 -9.967440 -9.945130 -9.924889 -9.924189 -9.919549 -9.916054 -9.915247 -9.895280 -1.017481 -0.989605 -0.987938 -0.983846 -0.902426 -0.866088 -0.803185 -0.763379 -0.700609 -0.687636 -0.669556 -0.638294 -0.616448 -0.593050 -0.580681 -0.557471 -0.532462 -0.531995 -0.500322 -0.469741 -0.465040 -0.453055 -0.432352 -0.420582 -0.411796 -0.410302 -0.399519 -0.393798 -0.391652 -0.386176 -0.368765 -0.366120 -0.354382 -0.352542 -0.342795 -0.326377 -0.312380 -0.310993 -0.308835 -0.304324 -0.273980 -0.269590 -0.268773 -0.253518 -0.245138 -0.225497 -0.212411 -0.100918 -0.072138 -0.054432 -0.031710 -0.011193 0.021712 0.040096 0.058940 0.070697 0.073860 0.087872 0.095245 0.110272 0.117173 0.125355 0.127085 0.137034 0.139004 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0.90757 0.94175 0.78003 0.01768 0.20978 0.24841 1.17446 0.81442 0.79613 0.12868 0.80671 0.84672 0.85065 0.12521 0.08555 0.21128 1.17447 0.81396 0.77525 0.32796 0.95606 0.76857 0.80199 -0.07213 -0.02046 0.19792 1.17441 0.81409 0.75563 0.52902 0.93119 0.92316 0.74865 0.06717 0.02062 0.23766 1.17433 0.81414 0.74497 0.55462 0.91982 0.90986 0.80423 0.13028 0.08114 0.27195 0.51066 0.24764 0.51087 0.24950 0.51092 0.25631 0.51095 0.25790 0.50975 0.26209 0.51246 0.23445 0.51780 0.22826 0.47955 0.15452 0.47962 0.15457 0.51536 0.25553 0.51261 0.26145 0.48382 0.15662 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 O 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 -0.191023 -0.192317 -0.214300 -0.433956 -0.379174 -0.376898 -0.057124 -0.429549 0.512594 0.160972 0.163542 -0.732632 -0.466155 -0.420447 0.160193 0.276426 -0.201610 -0.405344 0.241694 0.239628 0.232769 0.231150 0.228161 0.253088 0.253944 0.365933 0.365814 0.229110 0.225946 0.359563 0.00000 -1.12879069e+00 -3.63014360e-01 1.25925515e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8691 -0.9227 0.0320 3.0140 -86.3074 -106.2025 -116.9242 -8.2948 -0.5708 0.2652 16.8373 -3.0577 -13.7795 -8.2948 -0.5708 0.2652 -123.9667 -34.2912 3.1242 -41.2176 9.1597 0.8999 14.9000 38.3263 -3.2672 -1.2642 -2537.3714 -1647.0510 -834.0110 -202.1705 -4.5666 -58.7674 -10.8903 12.3606 -4.5573 -736.8198 -619.5609 -388.8972 -4.5365 -6.5107 65.2416 0 -873.8440877 8.904E-9 6.168E-5 12.5180963,-2.2733543,-10.244742,-6.1670069,-0.4243703,0.197186 C01[X(C12H12N2O4)] -1.1287907 -0.3630144 0.0125926 @ -0.000029303 0.000016655 -0.000002895 0.000038072 -0.000018177 -0.000011295 0.000080574 0.000085617 0.000005488 0.000086359 -0.000139503 -0.000011150 -0.000056212 0.000038702 -0.000037666 -0.000010728 0.000009639 0.000038179 -0.000023213 -0.000276438 0.000028705 -0.000026546 0.000127322 0.000036836 -0.000039413 -0.000059284 0.000014212 0.000067967 -0.000072205 -0.000063263 -0.000110991 0.000022373 0.000042435 0.000123985 -0.000028358 -0.000005978 -0.000082823 0.000024781 0.000001841 0.000100379 0.000017401 -0.000029975 0.000007378 -0.000026846 -0.000018429 0.000007595 0.000222914 -0.000003510 -0.000071795 0.000140584 -0.000002451 -0.000020228 -0.000178365 -0.000000405 -0.000009269 -0.000008280 -0.000024915 -0.000018718 0.000004319 0.000016677 -0.000018717 0.000028365 -0.000013565 -0.000014791 0.000031617 0.000028618 -0.000037616 -0.000040825 -0.000000158 0.000029667 0.000013557 0.000007326 0.000025037 -0.000029064 0.000004859 0.000027696 0.000037044 -0.000007673 0.000034566 0.000039097 0.000013223 -0.000005860 -0.000014034 0.000001236 -0.000021890 0.000006175 -0.000004716 -0.000031160 0.000025217 -0.000001589 236.13939999999985 AuxInfo=1/0/N:12,8,17,14,18,13,9,16,10,11,15,7,5,6,4,1,2,3/E:(9,10)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:30O1O1O1ONNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s4s13;s14;s16s17;s8;s8;s12;s12;s12;s13;s14;s5;s6;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000164597 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:12,8,17,14,18,13,9,16,10,11,15,7,5,6,4,1,2,3/E:(9,10)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:30O1O1O1ONNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s4s13;s14;s16s17;s8;s8;s12;s12;s12;s13;s14;s5;s6;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1085.inp" -scrdir="/scratch/" chk=000164597-Freq.chk nprocshared=8 mem=21GB #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 000164597 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000365 0.000087 0.050799 0.014194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.3275878022 204 480 204 65 65 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 30 30 30 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 0 236.13939999999985 AuxInfo=1/0/N:12,8,17,14,18,13,9,16,10,11,15,7,5,6,4,1,2,3/E:(9,10)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:30O1O1O1ONNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s4s13;s14;s16s17;s8;s8;s12;s12;s12;s13;s14;s5;s6;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861079 0.000000 4.644306 4.644174 0.000000 5.704766 5.761296 5.994411 0.000000 2.309671 4.101820 2.337666 5.290194 0.000000 4.103001 2.309778 2.337697 5.315458 2.364695 0.000000 2.464120 2.464375 4.241690 4.950997 2.521513 2.522105 0.000000 2.920834 2.920369 5.453431 6.282554 3.676508 3.678230 1.559311 0.000000 3.112083 3.105592 5.038959 3.701513 3.409310 3.404663 1.561198 2.605530 0.000000 1.255294 3.772220 3.659679 5.176822 1.408669 2.853651 1.546528 2.515900 2.490480 0.000000 3.772500 1.255322 3.659223 5.210128 2.852565 1.408564 1.547156 2.516144 2.486399 2.603311 0.000000 3.412294 3.428985 5.406810 7.544814 3.880453 3.891239 2.596114 1.542552 3.989163 3.045780 3.056237 0.000000 3.703034 3.748255 4.682486 2.391937 3.440418 3.460770 2.562444 3.912797 1.415550 3.009372 3.039220 5.153751 0.000000 3.900736 3.834642 6.446508 4.222891 4.724431 4.696551 2.603145 2.933083 1.415983 3.610019 3.572248 4.472986 2.444717 0.000000 3.635958 3.635285 1.255248 5.401497 1.406455 1.406179 2.987242 4.222859 3.868323 2.526564 2.525748 4.317703 3.718506 5.258326 0.000000 4.815375 4.841434 5.875812 1.404563 4.759945 4.768948 3.868808 5.054620 2.449946 4.319693 4.335273 6.414950 1.410637 2.820132 5.028356 0.000000 4.967273 4.907513 7.351548 3.741391 5.751227 5.723841 3.894558 4.344083 2.447476 4.754526 4.721439 5.884738 2.814060 1.411991 6.247062 2.431461 0.000000 5.368695 5.348659 7.125711 2.477200 5.783384 5.771001 4.405768 5.242907 2.844972 5.058699 5.047448 6.737049 2.455574 2.457223 6.169364 1.414877 1.410364 0.000000 2.630494 3.947806 6.112862 6.409283 4.063323 4.553977 2.166762 1.103944 2.805628 2.712396 3.464266 2.176918 4.137115 2.816739 4.887288 5.131801 4.146644 5.150001 0.000000 3.953374 2.615023 6.102432 6.435682 4.548069 4.052332 2.166224 1.103951 2.812119 3.464190 2.701105 2.174591 4.158533 2.800638 4.877765 5.150713 4.138016 5.156728 1.795642 0.000000 2.894639 4.160309 5.074024 7.707468 3.437761 4.023915 2.888928 2.206652 4.335879 2.734765 3.501869 1.105216 5.360378 4.975131 4.080133 6.667428 6.363311 7.109700 2.536206 3.107347 0.000000 4.129873 2.918406 5.050649 7.721251 3.990129 3.434748 2.881958 2.206139 4.334264 3.475042 2.739562 1.105339 5.369258 4.962923 4.057945 6.674917 6.354284 7.109294 3.108817 2.536740 1.796875 0.000000 4.192024 4.195661 6.486016 8.435570 4.946419 4.951554 3.542480 2.180174 4.782049 4.033927 4.036408 1.104150 6.049758 5.000669 5.417041 7.231839 6.384910 7.388798 2.511426 2.504351 1.778563 1.778600 0.000000 3.743642 3.838341 3.730402 2.554823 2.844900 2.901756 2.787817 4.313953 2.204995 2.886767 2.952467 5.315027 1.094972 3.454220 2.921232 2.147710 3.908102 3.427258 4.664809 4.695072 5.384641 5.401766 6.316286 0.000000 4.067083 3.966012 6.987011 5.314439 5.163470 5.124563 2.827647 2.535313 2.187229 3.908749 3.853177 4.033642 3.441632 1.091549 5.749918 3.911506 2.165753 3.436874 2.273711 2.228890 4.647629 4.625200 4.345339 4.373988 0.000000 2.507273 5.123742 2.530758 5.724273 1.025670 3.281305 3.446375 4.491569 4.224361 2.082978 3.876895 4.584632 4.131835 5.490218 2.066857 5.338548 6.441466 6.394366 4.722588 5.439814 3.942228 4.769886 5.595105 3.475918 5.938885 0.000000 5.125078 2.507737 2.531211 5.763852 3.281452 1.025615 3.446887 4.493976 4.217240 3.878027 2.083011 4.600814 4.160477 5.447875 2.066778 5.351590 6.398171 6.374009 5.444976 4.709846 4.810842 3.948560 5.603325 3.555893 5.879552 4.108563 0.000000 5.762502 5.679336 8.415250 4.638154 6.753660 6.717174 4.773121 4.951565 3.437460 5.669769 5.624955 6.482633 3.909187 2.172185 7.287128 3.424287 1.095129 2.168892 4.635391 4.617153 7.022920 7.008894 6.829252 5.003177 2.485175 7.434106 7.375687 0.000000 6.366594 6.344301 8.057217 2.749589 6.797472 6.783725 5.503160 6.307974 3.942384 6.115604 6.103290 7.815074 3.452073 3.451446 7.163403 2.189230 2.182826 1.097416 6.166992 6.173600 8.192416 8.192234 8.434701 4.329147 4.340057 7.356588 7.333570 2.504757 0.000000 6.508687 6.551242 6.971533 0.989110 6.251052 6.268158 5.790752 7.036905 4.431706 6.066187 6.090581 8.367503 3.237121 4.705209 6.390079 1.987843 3.940200 2.544051 7.093902 7.117850 8.566246 8.578339 9.210751 3.529105 5.780026 6.661590 6.688485 4.667620 2.394577 0.000000 C12H12N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:12,8,17,14,18,13,9,16,10,11,15,7,5,6,4,1,2,3/E:(9,10)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:30O1O1O1ONNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s8;s9;s9;s3s5s6;s4s13;s14;s16s17;s8;s8;s12;s12;s12;s13;s14;s5;s6;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5767276 0.3533717 0.2895957 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= 8778 NPrTT= 45564 LenC2= 8058 LenP2D= 27079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -873.364523502151 -872.846027331932 0.518496170219 -873.525348983844 -0.679321651911 -873.836687475146 -0.311338491302 -873.840330726197 -0.003643251051 -873.843547271258 -0.003216545060 -873.843780462411 -0.000233191153 -873.843871341924 -0.000090879514 -873.843890385537 -0.000019043613 -873.843892685208 -0.000002299671 -873.844017796118 -0.000125110910 -873.844017923732 -0.000000127613 -873.844018008241 -0.000000084509 -873.844018097622 -0.000000089382 -873.844018122630 -0.000000025008 -873.844018124146 -0.000000001516 -873.844018124209 -0.000000000062 -873.844018124249 -0.000000000040 -873.844018124214 0.000000000035 -873.844018124 19 8.698374980027e+02 -4.713863583790e+03 1.633854479861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 2818572288 MDV= 2599801134 LenX= 2599801134 LenY= 2599759077 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 3.55D+02 8.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 1.28D+02 2.23D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 6.22D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 5.35D-04 2.93D-03. 72 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.88D-07 6.49D-05. 15 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 1.24D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 2.06D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.056 -10.119 169.459 -0.157 0.472 111.868 286.124 -40.374 364.915 -0.112 1.986 222.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1627.900S Mon Sep 4 15:40:27 2017 -18.80550 -18.77976 -18.77645 -18.77635 -14.07641 -14.07639 -10.07598 -10.04525 -10.04521 -9.98395 -9.96742 -9.94512 -9.92488 -9.92418 -9.91953 -9.91604 -9.91523 -9.89526 -1.01749 -0.98961 -0.98794 -0.98385 -0.90244 -0.86610 -0.80317 -0.76337 -0.70060 -0.68763 -0.66956 -0.63830 -0.61646 -0.59305 -0.58068 -0.55747 -0.53247 -0.53199 -0.50031 -0.46975 -0.46504 -0.45305 -0.43235 -0.42058 -0.41179 -0.41031 -0.39951 -0.39380 -0.39166 -0.38617 -0.36876 -0.36612 -0.35438 -0.35254 -0.34279 -0.32637 -0.31238 -0.31099 -0.30883 -0.30432 -0.27398 -0.26960 -0.26878 -0.25352 -0.24514 -0.22550 -0.21241 -0.10092 -0.07214 -0.05443 -0.03171 -0.01120 0.02171 0.04007 0.05894 0.07072 0.07387 0.08787 0.09524 0.11027 0.11717 0.12539 0.12707 0.13702 0.13898 0.14003 0.14556 0.15112 0.16389 0.16772 0.16970 0.17411 0.19330 0.20222 0.21060 0.22537 0.23929 0.24251 0.25017 0.25583 0.26437 0.27544 0.27810 0.28312 0.29169 0.30366 0.31246 0.31904 0.32325 0.33965 0.34011 0.34477 0.35267 0.37015 0.38380 0.38945 0.39361 0.40217 0.40593 0.41363 0.41968 0.42308 0.42956 0.44362 0.45666 0.46137 0.46981 0.47267 0.49254 0.51335 0.51523 0.53049 0.53632 0.53965 0.56195 0.56671 0.57094 0.59398 0.60466 0.63205 0.63997 0.66541 0.68094 0.68295 0.70078 0.70554 0.71798 0.74142 0.76212 0.77417 0.79257 0.79930 0.81936 0.82089 0.84217 0.85321 0.85682 0.87090 0.88472 0.89451 0.90236 0.93422 0.95117 0.96219 0.97303 0.98710 1.01553 1.04102 1.07947 1.08414 1.10840 1.11153 1.12503 1.15548 1.17005 1.17924 1.19462 1.23023 1.29892 1.34510 1.39739 1.42451 1.46709 1.48985 1.61583 1.71372 1.71653 1.74005 22.26835 22.33788 22.45953 22.48113 22.52662 22.56641 22.58859 22.63885 22.64268 22.69699 22.70081 22.77495 31.44824 31.45028 41.50038 41.50681 41.53285 41.55329 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 O 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 -0.190975 -0.192291 -0.214263 -0.433967 -0.379074 -0.376774 -0.056465 -0.429686 0.512726 0.160626 0.163232 -0.732677 -0.466102 -0.420429 0.160026 0.276322 -0.201576 -0.405323 0.241691 0.239620 0.232747 0.231139 0.228158 0.253065 0.253891 0.365946 0.365816 0.229092 0.225935 0.359570 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.190975 -0.192291 -0.214263 -0.074396 -0.013129 -0.010958 -0.056465 0.051625 0.512726 0.160626 0.163232 -0.040633 -0.213037 -0.166539 0.160026 0.276322 0.027516 -0.179388 0.00000 1.08963255e+00 -4.67363852e-01 -1.40637824e-02 1.74055595e+02 -1.01193449e+01 1.69459498e+02 -1.57034930e-01 4.72213516e-01 1.11868111e+02 -12.9960 -5.1820 -0.0006 -0.0003 0.0004 5.9229 12.9926 38.8273 75.1792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6686 38.7193 75.1748 114.9173 116.8576 141.6510 154.0447 174.4812 191.4738 222.7576 239.6233 241.4195 309.1326 309.7012 356.1634 357.9682 366.2866 412.2008 448.8180 457.7418 478.4123 513.2426 541.0265 565.6519 604.7679 633.8568 656.8348 671.9455 693.0437 699.3875 711.3620 755.1167 777.7009 785.8538 786.5981 832.5406 871.5900 880.3601 936.2519 948.8971 969.4921 971.1068 987.3505 991.8624 1076.7566 1088.0071 1128.2952 1139.7462 1140.4111 1157.5007 1187.7535 1206.2123 1256.5141 1286.0495 1300.3033 1312.0567 1331.7257 1362.5689 1376.3741 1378.3981 1389.2521 1396.6271 1451.1536 1461.1028 1477.6764 1478.8731 1484.1733 1594.4756 1618.6405 1623.4831 1657.4608 1676.8655 2983.1541 3019.7738 3067.6938 3083.3662 3095.1521 3122.4165 3151.3378 3154.5631 3186.6440 3516.4950 3518.3623 3586.7462 5.2222 9.8705 5.9425 2.6474 4.7837 5.7543 6.6422 6.7811 1.2511 4.3018 3.8164 6.3987 3.1721 2.7437 2.0357 2.0344 8.4889 4.8157 3.0413 4.1754 9.7938 7.0454 6.6499 4.9649 7.9019 3.7844 2.5024 3.4677 5.0754 1.9601 5.0927 1.6501 1.4554 1.5008 1.6295 7.5850 1.4574 1.5466 2.8098 2.0558 1.3692 2.8693 5.1382 3.5200 2.8500 1.9477 2.6661 1.7523 2.1376 1.5843 1.1063 4.6974 3.1149 3.3679 1.2409 1.3547 1.5088 10.1696 2.0888 1.4295 6.2494 1.2538 1.2593 2.0882 2.1956 1.0832 1.0413 6.4655 7.1647 6.2867 8.7526 5.3911 1.0364 1.0594 1.1007 1.0980 1.1042 1.0888 1.0930 1.0916 1.0946 1.0757 1.0781 1.0661 0.0004 0.0087 0.0198 0.0206 0.0385 0.0680 0.0929 0.1216 0.0270 0.1258 0.1291 0.2197 0.1786 0.1551 0.1521 0.1536 0.6710 0.4821 0.3610 0.5155 1.3207 1.0935 1.1468 0.9360 1.7028 0.8958 0.6361 0.9225 1.4363 0.5649 1.5184 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