Gaussian 09 GINC-KIMIK2111 CBGUSER 000011864 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.0477 0 1 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30905.inp" -scrdir="/scratch/" chk=000011864.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 000011864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 7 17 4 4 5 6 7 9 8 10 11 12 13 14 15 16 1.4238 0.9725 1.2383 1.2386 1.4838 1.5283 1.5239 1.0965 1.5245 1.098 1.0977 1.0941 1.0954 1.0946 1.0938 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 4 4 4 6 6 7 5 5 5 8 8 10 1 1 1 5 5 12 6 6 6 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 3 5 5 6 7 9 7 9 9 8 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 107.5409 125.64 117.29 117.0624 108.0017 107.0087 106.9691 112.3101 111.2718 110.9924 113.068 109.3957 111.2183 108.2028 108.419 106.2696 109.5987 107.1681 107.9976 111.4403 112.8651 107.5487 111.0109 111.6229 109.9703 108.5844 108.0043 107.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 5 5 5 10 10 10 11 11 11 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 12 13 6 7 9 6 7 9 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 59.7256 -61.3459 -176.9519 120.1468 -118.7342 0.2799 -60.798 60.321 179.3352 -175.9012 -55.2443 61.8401 66.3368 -173.0062 -55.9219 -58.7833 61.8736 178.958 61.0104 179.4641 -59.3938 179.36 -62.1863 58.9558 -55.3668 63.0869 -175.771 54.3187 -66.9795 173.7812 -67.0143 171.6876 52.4482 178.129 56.8309 -62.4085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2156 LenP2D= 8029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.76D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00307 0.00465 0.00486 0.01314 0.03629 0.03979 0.04590 0.04896 0.05388 0.05661 0.05829 0.05928 0.06182 0.06426 0.08397 0.12118 0.12241 0.14073 0.15501 0.15969 0.16031 0.16528 0.17531 0.18367 0.21361 0.22481 0.25138 0.25624 0.29636 0.29914 0.30364 0.32308 0.33937 0.33990 0.34084 0.34258 0.34292 0.34370 0.34497 0.36024 0.46514 0.53304 0.72654 0.86286 RFO step: Lambda=-5.40501183D-08. 1 2 3 0.00137838 0.00000190 0.00000000 0.00000176 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.76188 1.87219 2.42854 2.43021 2.90753 2.92703 2.91495 2.08864 2.91940 2.09060 2.08908 2.09524 2.08238 2.08968 2.08737 2.08649 1.91978 2.18560 2.05311 2.04438 1.89631 1.89178 1.81638 1.97714 1.93424 1.93995 1.96417 1.89328 1.90153 1.90357 1.93451 1.86365 1.97132 1.95024 1.83264 1.89224 1.90888 1.90707 1.94247 1.96032 1.91960 1.88602 1.87797 1.87427 1.12018 -1.01893 -3.08429 2.04654 -2.08129 -0.01514 -1.08059 1.07477 3.14092 -2.90558 -0.79776 1.22478 1.27426 -2.90111 -0.87857 -0.92009 1.18773 -3.07291 1.07074 -3.04128 -0.96328 -3.10653 -0.93536 1.14264 -0.91524 1.25593 -2.94926 1.00876 -1.10853 3.08830 -1.09313 3.07276 0.98640 -3.14010 1.02579 -1.06057 0.00007 -0.00002 0.00006 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00008 0.00013 -0.00003 -0.00029 0.00008 0.00002 0.00003 0.00005 0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00002 0.00001 -0.00017 -0.00005 -0.00005 0.00010 -0.00028 0.00029 0.00013 0.00010 -0.00008 -0.00015 0.00019 -0.00008 -0.00013 -0.00010 -0.00007 0.00018 -0.00015 0.00000 -0.00013 -0.00010 0.00009 0.00031 -0.00001 0.00005 -0.00016 0.00000 0.00011 0.00002 0.00042 0.00066 0.00036 -0.00225 -0.00212 -0.00209 -0.00190 -0.00177 -0.00174 -0.00099 -0.00105 -0.00095 -0.00123 -0.00129 -0.00119 -0.00105 -0.00110 -0.00100 -0.00043 -0.00060 -0.00024 -0.00052 -0.00069 -0.00032 -0.00067 -0.00084 -0.00048 0.00055 0.00052 0.00057 0.00059 0.00056 0.00061 0.00047 0.00044 0.00049 0.00015 -0.00006 0.00004 -0.00006 -0.00008 0.00012 -0.00010 -0.00003 -0.00003 -0.00002 0.00000 -0.00009 0.00003 0.00000 -0.00004 -0.00001 0.00017 0.00000 -0.00003 0.00003 -0.00024 0.00003 -0.00001 0.00016 -0.00008 0.00011 0.00012 -0.00016 0.00007 -0.00008 0.00006 -0.00003 -0.00012 -0.00013 0.00017 0.00013 0.00009 -0.00014 0.00004 0.00001 0.00004 0.00002 -0.00007 -0.00004 0.00069 0.00070 0.00083 -0.00165 -0.00158 -0.00144 -0.00154 -0.00147 -0.00133 0.00008 -0.00005 -0.00013 0.00011 -0.00003 -0.00011 -0.00011 -0.00024 -0.00032 0.00086 0.00070 0.00067 0.00068 0.00053 0.00049 0.00079 0.00063 0.00060 -0.00053 -0.00059 -0.00057 -0.00034 -0.00041 -0.00039 -0.00030 -0.00037 -0.00034 0.00025 0.00003 0.00017 -0.00009 -0.00038 0.00020 -0.00009 0.00000 0.00002 0.00001 0.00002 -0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 -0.00008 0.00013 -0.00052 0.00032 0.00012 0.00026 -0.00017 -0.00004 0.00031 -0.00024 -0.00005 -0.00018 0.00000 0.00015 -0.00027 -0.00012 0.00004 0.00003 0.00017 0.00017 0.00003 0.00006 -0.00013 0.00002 0.00003 -0.00002 0.00111 0.00136 0.00119 -0.00390 -0.00370 -0.00353 -0.00344 -0.00324 -0.00306 -0.00091 -0.00110 -0.00108 -0.00113 -0.00131 -0.00130 -0.00115 -0.00134 -0.00132 0.00043 0.00010 0.00043 0.00016 -0.00016 0.00016 0.00012 -0.00021 0.00012 0.00002 -0.00007 0.00000 0.00024 0.00015 0.00022 0.00017 0.00008 0.00015 2.76213 1.87222 2.42871 2.43012 2.90715 2.92723 2.91486 2.08864 2.91943 2.09061 2.08911 2.09516 2.08235 2.08966 2.08735 2.08649 1.91978 2.18554 2.05303 2.04451 1.89579 1.89210 1.81651 1.97740 1.93408 1.93992 1.96448 1.89304 1.90148 1.90340 1.93450 1.86380 1.97105 1.95012 1.83267 1.89227 1.90905 1.90725 1.94250 1.96038 1.91947 1.88604 1.87801 1.87424 1.12129 -1.01757 -3.08309 2.04264 -2.08499 -0.01867 -1.08402 1.07153 3.13786 -2.90649 -0.79886 1.22370 1.27313 -2.90243 -0.87986 -0.92124 1.18639 -3.07423 1.07116 -3.04118 -0.96285 -3.10637 -0.93552 1.14280 -0.91512 1.25572 -2.94914 1.00878 -1.10861 3.08830 -1.09289 3.07290 0.98663 -3.13993 1.02586 -1.06041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000018 0.007235 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675953e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 7 17 4 4 5 6 7 9 8 10 11 12 13 14 15 16 1.4615 0.9907 1.2851 1.286 1.5386 1.5489 1.5425 1.1053 1.5449 1.1063 1.1055 1.1088 1.1019 1.1058 1.1046 1.1041 -DE/DX = 0.0001|-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 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 7 2 2 3 4 4 4 6 6 7 5 5 5 8 8 10 1 1 1 5 5 12 6 6 6 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 3 5 5 6 7 9 7 9 9 8 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 109.9952 125.2254 117.6343 117.1345 108.6508 108.391 104.0711 113.2815 110.8239 111.151 112.5385 108.4768 108.9496 109.0668 110.839 106.7791 112.9482 111.7407 105.0023 108.4176 109.3706 109.2672 111.2952 112.3181 109.9851 108.061 107.5999 107.3876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 5 5 5 10 10 10 11 11 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 12 13 6 7 9 6 7 9 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 64.1815 -58.3804 -176.7167 117.2581 -119.2493 -0.8674 -61.913 61.5796 179.9614 -166.4773 -45.7085 70.1748 73.0096 -166.2215 -50.3382 -52.7171 68.0517 -176.065 61.3487 -174.2525 -55.192 -177.991 -53.5921 65.4683 -52.4392 71.9596 -168.98 57.7979 -63.5143 176.9465 -62.6319 176.0559 56.5167 -179.9146 58.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.0477 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.322411 0.000000 3.318910 2.203337 0.000000 2.810557 1.238289 1.238551 0.000000 2.409325 2.328085 2.325510 1.483826 0.000000 3.775668 3.361594 2.848403 2.437037 1.528312 0.000000 1.423788 3.333612 2.822012 2.418001 1.523858 2.534974 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0.30126 -0.49275 0.18138 0.24054 0.32834 0.89907 -0.46431 0.73616 -0.61656 -0.57744 -0.07018 0.14107 0.49429 -0.27457 -0.69312 -0.36512 0.18335 -0.55124 -0.06730 0.04938 -0.56388 0.48373 0.14921 -0.37697 0.26621 -1.01450 0.62789 0.75494 -0.04118 -0.53204 0.81215 -1.64982 0.51462 1.42468 -1.13513 -0.54405 0.06854 -0.05112 -0.14732 -0.26758 0.01503 -0.08879 0.09651 0.04708 0.09898 -0.05459 0.00457 -0.03974 -0.00191 0.00007 0.00004 0.00023 0.00015 -0.00015 0.00018 -0.00012 -0.00001 0.00117 -0.00307 0.13532 -0.04258 0.02748 -0.11810 -0.02937 0.09779 -0.02664 -0.08096 -0.14103 0.07426 -0.05508 -0.01997 -0.06827 -0.01228 -0.01521 0.04386 0.02221 0.13817 -0.00928 -0.00773 0.00067 0.00585 0.00881 0.13024 -0.05007 -0.00208 0.00781 0.03941 -0.04669 0.03437 0.07264 -0.07263 0.00804 -0.00757 0.03359 -0.00342 0.00923 -0.02926 0.01852 0.02854 0.01355 0.09343 0.04010 -0.03604 0.03127 0.08360 -0.03545 0.06783 0.01223 -0.00942 -0.09042 -0.08208 0.05736 -0.06685 0.01713 0.36609 -0.01376 0.19784 0.19347 0.03210 -0.03258 -0.21257 0.33378 -0.18517 -0.23246 -0.25630 0.59478 0.81951 -0.32536 0.31070 0.37923 -0.10368 0.15868 0.12592 0.01795 0.23970 -0.00122 -0.23356 -0.50704 0.15564 0.00351 -0.00691 0.00767 0.00185 -0.00866 0.00874 -0.02040 0.00508 0.00001 0.00001 0.00063 -0.00020 -0.00042 0.00081 0.00076 0.00001 0.00120 0.00064 0.00785 -0.01095 0.01040 -0.04620 -0.01197 0.05808 -0.01351 -0.05202 -0.09221 0.05463 -0.03713 -0.02686 -0.04784 -0.04377 -0.01667 0.05092 0.00697 0.10447 -0.01342 0.00038 -0.00203 0.00230 0.00792 0.94939 -0.57651 -0.33588 0.18442 0.17697 -0.15902 0.62972 0.59742 -0.71841 0.00581 0.25999 0.38282 -0.15899 0.01950 0.11397 0.07148 0.16179 -0.16165 0.44003 0.23999 0.16534 -0.01565 0.28426 -0.26835 0.35862 -0.47158 0.38944 0.08856 -0.00562 0.00935 0.15120 0.03418 -0.00689 0.02190 -0.05723 -0.14340 0.00015 -0.30648 0.00727 -1.85483 -0.39148 0.42858 -0.18444 -0.47960 -0.73604 0.64768 -0.11769 -0.17461 0.38603 0.29303 0.31378 0.30622 0.13644 -0.12705 0.33561 0.26916 -0.10149 -0.01902 -0.00578 0.02802 -0.03641 0.01284 0.01178 -0.01911 0.00317 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 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13229 0.85952 0.94629 0.89231 1.15468 1.27059 1.03959 0.39621 0.46738 0.23850 1.13266 0.85889 0.98607 0.91778 1.14798 1.08221 1.09666 0.32678 0.35613 0.28772 1.13265 0.85888 0.98446 0.92124 1.28851 1.10186 0.93931 0.41788 0.36617 0.18916 1.15958 0.83060 0.90851 0.53562 1.01637 0.98437 0.95832 0.17430 0.25604 0.00778 1.17435 0.81394 0.74999 0.53963 0.79471 0.87364 0.94728 0.03320 0.03873 0.17709 1.17422 0.81427 0.72451 0.61746 0.85047 0.90077 0.93773 0.04280 0.14992 0.18547 1.17432 0.81424 0.74606 0.59755 0.82928 0.84755 0.94956 0.10876 0.11087 0.18839 1.17420 0.81438 0.72469 0.67973 0.87961 0.92397 0.92571 0.14111 0.21514 0.21448 0.51504 0.22123 0.51595 0.25534 0.51260 0.24360 0.52087 0.26557 0.51368 0.22904 0.51464 0.26961 0.51608 0.26197 0.51320 0.25172 0.49856 0.15965 5.0874 1.0186 1.6077 5.4317 -53.0037 -50.1479 -47.8854 -1.2144 -1.0381 2.7756 -2.6581 0.1978 2.4603 -1.2144 -1.0381 2.7756 -7.7483 -12.4119 1.8010 4.3961 -0.8993 -2.3876 -2.6527 8.6219 7.6135 -3.4895 -720.6655 -429.2941 -157.8607 -8.5809 -2.6307 19.2505 18.0083 -2.2598 2.5632 -196.0108 -152.1270 -86.1086 4.9544 -8.9918 -7.4499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.530968 0.000000 3.507344 2.282959 0.000000 2.967694 1.285126 1.286012 0.000000 2.504683 2.419314 2.413705 1.538600 0.000000 3.884124 3.449282 2.957855 2.508129 1.548919 0.000000 1.461524 3.455249 2.946050 2.498847 1.542524 2.582097 0.000000 4.522830 4.688937 4.461945 3.890941 2.572979 1.544881 3.229361 0.000000 2.736510 2.404369 3.262464 2.101379 1.105263 2.199534 2.198029 2.781821 0.000000 4.662947 3.285247 3.080742 2.609493 2.170063 1.106298 3.506091 2.174207 2.571612 0.000000 4.135565 3.968816 2.769115 2.818567 2.175633 1.105496 2.747370 2.196338 3.099921 1.775426 0.000000 2.136783 4.378666 3.932672 3.456972 2.165502 2.762146 1.108751 2.844464 2.597908 3.812057 2.966812 0.000000 2.045514 3.828677 2.611082 2.684795 2.172837 2.868510 1.101946 3.721598 3.093276 3.773111 2.594216 1.802755 0.000000 4.707125 4.677060 4.972453 4.149111 2.826619 2.202345 3.639917 1.105810 2.582575 2.547673 3.119683 3.255856 4.365128 0.000000 4.258696 5.238363 4.829614 4.337134 2.886269 2.214231 2.979555 1.104587 3.169299 3.111003 2.564242 2.264333 3.448129 1.788940 0.000000 5.568438 5.483383 5.089373 4.673957 3.523928 2.184425 4.214263 1.104126 3.791055 2.487539 2.541382 3.819851 4.542770 1.783329 1.779922 0.000000 0.990721 3.658533 4.162513 3.360018 2.738757 4.155895 2.026775 4.583266 2.561840 4.874961 4.627409 2.410494 2.885792 4.536380 4.345860 5.677831 0.000000 2.2363000 1.5893234 1.1607220 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2153 LenP2D= 7946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.51D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.310699901133 -437.417056746384 -0.106356845251 -437.589643394268 -0.172586647884 -437.583972490857 0.005670903411 -437.576322508284 0.007649982573 -437.613373312884 -0.037050804600 -437.614327530532 -0.000954217648 -437.614350735883 -0.000023205350 -437.614353051178 -0.000002315295 -437.614357146985 -0.000004095807 -437.614357136333 0.000000010652 -437.614357139112 -0.000000002779 -437.614357216695 -0.000000077583 -437.614357237493 -0.000000020798 -437.614357238427 -0.000000000934 -437.614357238446 -0.000000000019 -437.614357238452 -0.000000000006 -437.614357238 17 4.364074969939e+02 -1.844257529462e+03 5.608968477259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12749212. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00152155e+00 4.00755593e-01 6.32521822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026403333 0.012423726 -0.008810845 -0.038537362 -0.017434992 0.048945678 -0.011978651 -0.013161988 -0.060341950 0.021554226 0.015180174 0.010049610 0.023631511 0.004026104 -0.010839192 0.008179055 -0.007877228 -0.000755001 0.013048814 0.006957477 -0.000859844 0.002492266 0.001673038 0.001479467 -0.000895525 -0.000170728 0.004854499 -0.002478479 -0.005446134 0.002547319 -0.005685991 0.000693889 -0.004487188 0.014550378 -0.002821409 0.000385159 -0.004016729 -0.004514045 -0.002439339 0.002451265 0.001885983 0.007096781 0.002536791 0.006191404 -0.002209655 0.004716776 -0.003376890 -0.000921507 -0.003165015 0.005771619 0.016306009 0.060341950 0.015182093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.627129198156 -437.627165810801 -0.000036612645 -437.627166044277 -0.000000233476 -437.627166026151 0.000000018125 -437.627166153537 -0.000000127386 -437.627166236329 -0.000000082792 -437.627166238438 -0.000000002110 -437.627166238457 -0.000000000019 -437.627166238466 -0.000000000009 -437.627166238 9 4.357223224881e+02 -1.821096386687e+03 5.498658413281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747418. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 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 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 -18.805615 -18.805228 -18.780013 -14.206060 -9.975866 -9.971923 -9.930569 -9.912932 -1.112378 -0.959687 -0.949501 -0.781039 -0.694969 -0.640424 -0.587401 -0.538353 -0.490935 -0.475584 -0.466782 -0.441600 -0.420528 -0.411067 -0.397906 -0.368194 -0.355346 -0.335923 -0.324835 -0.295987 -0.272590 -0.254022 -0.245457 -0.237052 -0.126433 0.018073 0.040617 0.065016 0.083377 0.099176 0.107271 0.116072 0.118792 0.144481 0.147977 0.159867 0.172864 0.187035 0.192979 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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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13237 0.85947 0.94985 0.90318 1.14386 1.24061 1.04990 0.41063 0.45938 0.26224 1.13278 0.85882 0.99301 0.93037 1.14958 1.08498 1.04837 0.35317 0.36886 0.28309 1.13277 0.85881 0.99132 0.93489 1.25861 1.10317 0.92336 0.42125 0.38003 0.20929 1.15975 0.83053 0.90804 0.60009 0.99050 0.96294 0.93356 0.18883 0.26155 0.01335 1.17446 0.81395 0.74852 0.55890 0.76937 0.85313 0.94564 0.02286 0.03063 0.17731 1.17428 0.81430 0.72475 0.63212 0.83819 0.89830 0.92797 0.04521 0.15092 0.17306 1.17439 0.81426 0.74431 0.61135 0.83926 0.82526 0.92816 0.12305 0.10402 0.17186 1.17424 0.81440 0.72373 0.69056 0.87205 0.91835 0.91702 0.14562 0.21541 0.20979 0.51123 0.24324 0.51139 0.26000 0.50985 0.25756 0.51304 0.28553 0.51045 0.23806 0.50971 0.27246 0.51162 0.27364 0.50920 0.25504 0.48842 0.17148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.411488 -0.203010 -0.213497 0.150859 -0.094770 -0.379081 -0.335923 -0.681171 0.245531 0.228612 0.232589 0.201433 0.251486 0.217828 0.214745 0.235755 0.340104 0.00000 2.07316430e+00 5.15620147e-01 5.66616441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2695 1.3106 1.4402 5.6177 -52.7563 -50.1788 -48.2819 -1.5294 -0.7822 3.2549 -2.3506 0.2269 2.1238 -1.5294 -0.7822 3.2549 -4.6902 -7.4496 -0.5869 5.5019 0.2408 -2.3819 -2.1957 9.6567 9.0948 -3.7298 -738.8056 -457.7471 -168.4190 -9.9000 -4.2260 15.1530 29.0523 -2.0272 6.5109 -207.9987 -158.7755 -93.8153 5.6883 -10.7659 -9.7205 0 -437.6271662 5.527E-9 3.37E-5 -1.7476483,0.168676,1.5789724,-1.1370405,-0.5815218,2.4199484 C01 [X(C4H9N1O3)] 2.0731643 0.5156201 0.5666164 @ -0.000047769 0.000015882 0.000059362 -0.000024095 -0.000023756 0.000060754 -0.000004148 0.000010017 0.000054581 0.000089296 -0.000005535 -0.000109745 -0.000088216 0.000044866 0.000002121 0.000023640 -0.000026808 -0.000001890 0.000073981 -0.000053240 -0.000037501 0.000002845 0.000005930 -0.000007245 0.000002570 0.000004613 -0.000007097 0.000003127 0.000010681 0.000015126 -0.000006196 -0.000003190 0.000008068 -0.000029578 -0.000002974 -0.000011442 0.000007347 -0.000000370 0.000003838 0.000007627 0.000011169 -0.000005979 0.000001483 -0.000010332 -0.000004810 -0.000001496 0.000010045 0.000006209 -0.000010419 0.000013002 -0.000024349 110.0477 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000011864 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7818.inp" -scrdir="/scratch/" chk=000011864-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 000011864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 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 (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| 0.000112 0.000038 0.017331 0.004854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.556787e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.8810666142 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.530968 0.000000 3.507344 2.282959 0.000000 2.967695 1.285125 1.286012 0.000000 2.504683 2.419313 2.413705 1.538600 0.000000 3.884124 3.449282 2.957854 2.508129 1.548919 0.000000 1.461524 3.455249 2.946050 2.498847 1.542523 2.582097 0.000000 4.522831 4.688937 4.461945 3.890941 2.572980 1.544882 3.229361 0.000000 2.736511 2.404369 3.262464 2.101379 1.105263 2.199534 2.198029 2.781821 0.000000 4.662947 3.285247 3.080741 2.609493 2.170063 1.106298 3.506090 2.174207 2.571611 0.000000 4.135565 3.968815 2.769114 2.818567 2.175633 1.105495 2.747369 2.196339 3.099920 1.775426 0.000000 2.136783 4.378666 3.932672 3.456973 2.165502 2.762147 1.108751 2.844465 2.597908 3.812057 2.966813 0.000000 2.045514 3.828676 2.611082 2.684795 2.172836 2.868510 1.101946 3.721599 3.093275 3.773111 2.594216 1.802756 0.000000 4.707125 4.677061 4.972453 4.149111 2.826619 2.202345 3.639917 1.105809 2.582575 2.547673 3.119683 3.255856 4.365128 0.000000 4.258695 5.238363 4.829614 4.337133 2.886269 2.214231 2.979554 1.104587 3.169299 3.111003 2.564242 2.264333 3.448128 1.788939 0.000000 5.568438 5.483383 5.089372 4.673957 3.523928 2.184425 4.214263 1.104125 3.791054 2.487540 2.541382 3.819851 4.542770 1.783328 1.779921 0.000000 0.990721 3.658532 4.162513 3.360018 2.738757 4.155895 2.026775 4.583266 2.561840 4.874961 4.627408 2.410494 2.885792 4.536379 4.345859 5.677830 0.000000 C4H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,7,5,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s5;s1s5;s6;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 2.2363000 1.5893234 1.1607220 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= 2211 NPrTT= 11221 LenC2= 2153 LenP2D= 7946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.51D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.312356802361 -437.407387530380 -0.095030728019 -437.575779769394 -0.168392239014 -436.074310992864 1.501468776530 -437.471538262493 -1.397227269629 -437.570213963931 -0.098675701438 -437.593140249148 -0.022926285216 -437.617297498347 -0.024157249199 -437.626904888290 -0.009607389943 -437.627075674441 -0.000170786151 -437.627089508037 -0.000013833596 -437.627090347356 -0.000000839320 -437.627169961682 -0.000079614325 -437.627169992648 -0.000000030966 -437.627169820179 0.000000172469 -437.627170051640 -0.000000231461 -437.627170057409 -0.000000005769 -437.627170057548 -0.000000000139 -437.627170057555 -0.000000000008 -437.627170057564 -0.000000000009 -437.627170058 20 4.357222815071e+02 -1.821096354636e+03 5.498658364568e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12747386. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12742114. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 1.65D+02 1.04D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 1.96D+02 3.11D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 3.97D-01 9.11D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 1.11D-04 1.17D-03. 29 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 7.34D-09 9.38D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 2.44D-13 7.62D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.551 -2.140 55.568 -2.856 -0.735 63.597 98.769 -6.615 82.929 -14.798 0.082 168.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT297.600S 2017-04-17T02:21:07.000+02:00 -18.80561 -18.80523 -18.78002 -14.20606 -9.97587 -9.97193 -9.93057 -9.91293 -1.11238 -0.95969 -0.94950 -0.78104 -0.69497 -0.64042 -0.58740 -0.53835 -0.49094 -0.47559 -0.46678 -0.44160 -0.42053 -0.41107 -0.39791 -0.36819 -0.35535 -0.33592 -0.32484 -0.29599 -0.27259 -0.25402 -0.24546 -0.23705 -0.12643 0.01807 0.04062 0.06502 0.08338 0.09917 0.10727 0.11607 0.11879 0.14448 0.14798 0.15987 0.17286 0.18703 0.19298 0.20339 0.25129 0.25791 0.26732 0.27815 0.29463 0.30275 0.32864 0.34611 0.36551 0.38995 0.41144 0.43237 0.44193 0.50781 0.54495 0.57078 0.59761 0.63947 0.66669 0.69675 0.70761 0.73214 0.77215 0.81072 0.82398 0.84029 0.87399 0.94325 0.94690 1.00215 1.02752 1.03547 1.06801 1.09114 1.12290 1.18569 1.20986 1.24421 1.30893 1.59783 1.64169 1.71216 22.42166 22.53610 22.59968 22.62308 31.26114 41.44709 41.46749 41.53707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.411477 -0.203007 -0.213493 0.150861 -0.094782 -0.379099 -0.335932 -0.681179 0.245531 0.228617 0.232595 0.201429 0.251492 0.217831 0.214749 0.235757 0.340106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.071372 -0.203007 -0.213493 0.150861 0.150749 0.082114 0.116989 -0.012842 0.00000 -2.06156513e+00 5.65962250e-01 -5.60936264e-01 6.65513268e+01 -2.13960030e+00 5.55676646e+01 -2.85572730e+00 -7.34558747e-01 6.35972162e+01 -8.1614 -0.0013 -0.0012 -0.0012 14.2247 19.5342 40.8342 70.4634 102.6465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7633 70.3943 102.6077 173.4599 205.2032 219.4354 274.5701 323.5105 335.7531 440.3707 492.8428 639.9663 671.8455 774.8597 797.2429 908.1504 948.7574 974.2223 1025.6605 1061.4265 1096.0383 1122.0744 1181.9547 1227.4266 1253.0517 1273.8709 1311.3382 1338.1858 1347.6714 1373.5997 1400.3228 1437.5925 1458.1338 1475.8803 1482.0500 1486.7003 2985.8777 2989.5324 3003.7494 3041.8954 3058.9257 3085.6917 3089.3404 3098.3778 3563.0418 7.2680 2.2075 3.1349 3.6835 1.7029 2.1997 1.6210 3.5653 1.5180 5.0507 3.9083 3.2335 8.7853 1.3570 4.0465 1.6855 2.4326 2.1539 2.9881 2.4657 1.3252 2.4536 1.6863 2.5334 1.8223 1.2895 1.2272 1.4585 1.3213 1.2541 1.2008 3.6661 1.0970 1.0741 1.0542 1.0560 1.0419 1.0602 1.0608 1.0880 1.0993 1.1000 1.1002 1.0976 1.0664 0.0071 0.0064 0.0194 0.0653 0.0422 0.0624 0.0720 0.2199 0.1008 0.5771 0.5593 0.7802 2.3364 0.4800 1.5153 0.8190 1.2901 1.2045 1.8520 1.6367 0.9380 1.8201 1.3880 2.2487 1.6859 1.2329 1.2434 1.5388 1.4139 1.3941 1.3873 4.4640 1.3742 1.3785 1.3643 1.3752 5.4728 5.5829 5.6393 5.9315 6.0607 6.1707 6.1867 6.2081 7.9767 0.8852 2.3325 0.5759 5.7176 0.9434 8.4927 27.0882 10.5302 120.0341 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