Gaussian 09 GINC-KIMIK2023 CBGUSER 000093687 EM64L-G09RevD.01 30-Jun-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 122.0584 0 1 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23138.inp" -scrdir="/scratch/" chk=000093687.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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 4 4 5 5 5 6 6 6 9 9 9 5 6 7 8 7 8 9 7 10 11 8 12 13 14 15 16 1.4105 1.4105 1.2317 1.2314 1.4042 1.4033 1.4575 1.5108 1.0956 1.0943 1.5115 1.0944 1.0957 1.0945 1.0944 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 1 1 1 7 7 10 1 1 1 8 8 12 2 2 4 3 3 4 4 4 4 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 6 8 9 9 7 10 11 10 11 11 8 12 13 12 13 13 4 5 5 4 6 6 14 15 16 15 16 16 110.671 124.4741 117.1592 118.3326 111.2954 110.9457 107.8389 109.6575 108.5124 108.5003 111.427 107.8172 110.916 108.4909 109.6269 108.4686 124.8553 120.4028 114.6865 125.1358 120.212 114.5946 108.1316 109.8225 111.7294 108.5036 109.2503 109.3389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 10 10 11 11 1 1 12 12 13 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 10 11 8 12 13 2 5 2 5 3 6 3 6 14 15 16 14 15 16 2 4 2 4 2 4 3 4 3 4 3 4 62.4434 -59.9547 -178.6469 -62.3774 178.676 60.0527 175.6004 -1.69 -2.2372 -179.5276 -175.4164 1.8114 2.3978 179.6256 75.4662 -42.7642 -164.2711 -102.5086 139.261 17.7541 152.9643 -29.6136 -83.8973 93.5249 34.4584 -148.1195 -153.2289 29.3944 -34.6851 147.9382 83.6021 -93.7746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2288 LenP2D= 8605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.38D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00415 0.00836 0.01483 0.01641 0.01984 0.02996 0.05356 0.06141 0.07402 0.07657 0.07675 0.07792 0.11027 0.11601 0.12002 0.12474 0.15745 0.15967 0.16617 0.18590 0.21485 0.23229 0.24903 0.26245 0.28163 0.28602 0.30253 0.33524 0.34171 0.34259 0.34292 0.34327 0.34380 0.34693 0.35165 0.38212 0.42036 0.42550 0.46933 0.87523 0.90564 RFO step: Lambda=-2.63886053D-08. 1 2 3 0.00118601 0.00000146 0.00000000 0.00000142 0.00000009 0.00000009 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 2.76226 2.76078 2.37731 2.37666 2.68012 2.68554 2.80580 2.89270 2.10366 2.07862 2.89446 2.07840 2.10380 2.08195 2.08225 2.07724 1.93040 2.15560 2.04844 2.07735 1.97358 1.94111 1.86171 1.89721 1.89149 1.89659 1.97746 1.86245 1.94170 1.88949 1.89418 1.89629 2.11556 2.13362 2.03385 2.13036 2.12675 2.02584 1.91807 1.91613 1.88029 1.89268 1.92750 1.92933 0.97565 -1.16476 3.05309 -0.98361 -3.06133 1.15611 3.02764 -0.09525 -0.04889 3.11140 -3.02904 0.08992 0.04647 -3.11775 0.98954 -1.09077 3.09044 -2.09002 2.11286 0.01088 2.71748 -0.44302 -1.40105 1.72163 0.65734 -2.50316 -2.70965 0.45453 -0.64756 2.51661 1.40768 -1.71133 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00009 0.00000 0.00000 -0.00013 -0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00001 -0.00017 0.00016 -0.00009 -0.00004 0.00004 0.00008 0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00004 -0.00004 -0.00005 0.00001 0.00005 0.00008 -0.00010 0.00002 0.00005 0.00013 -0.00009 -0.00008 0.00010 -0.00010 0.00013 0.00011 0.00012 0.00008 0.00008 0.00013 0.00015 0.00015 0.00003 0.00003 0.00000 0.00009 0.00011 0.00019 -0.00233 -0.00234 -0.00224 -0.00244 -0.00245 -0.00235 -0.00028 -0.00027 -0.00033 -0.00032 -0.00028 -0.00028 -0.00009 -0.00018 -0.00007 -0.00016 -0.00011 -0.00019 -0.00004 -0.00010 0.00001 0.00000 0.00005 -0.00005 -0.00006 0.00007 0.00003 -0.00001 0.00011 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00009 -0.00001 0.00000 0.00001 -0.00007 0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00007 -0.00004 0.00003 -0.00003 0.00000 0.00006 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00013 0.00003 -0.00008 -0.00003 -0.00006 0.00037 0.00033 0.00031 -0.00007 0.00000 0.00003 0.00051 0.00019 0.00062 0.00030 0.00046 0.00012 0.00034 0.00001 -0.00056 -0.00055 -0.00057 -0.00046 -0.00044 -0.00046 -0.00075 -0.00043 -0.00069 -0.00037 -0.00068 -0.00036 -0.00050 -0.00017 -0.00057 -0.00024 -0.00062 -0.00029 0.00006 -0.00001 0.00001 0.00000 -0.00007 -0.00011 -0.00010 0.00007 0.00001 -0.00001 0.00010 0.00001 0.00001 0.00000 0.00007 0.00000 -0.00015 0.00000 -0.00017 0.00017 -0.00016 0.00002 0.00002 0.00012 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00007 0.00007 -0.00007 -0.00005 0.00007 -0.00001 0.00010 -0.00012 0.00001 0.00007 0.00026 -0.00006 -0.00017 0.00007 -0.00016 0.00050 0.00044 0.00044 0.00001 0.00008 0.00016 0.00066 0.00034 0.00065 0.00033 0.00046 0.00021 0.00045 0.00020 -0.00290 -0.00289 -0.00281 -0.00289 -0.00289 -0.00281 -0.00103 -0.00070 -0.00102 -0.00070 -0.00097 -0.00064 -0.00059 -0.00035 -0.00064 -0.00039 -0.00073 -0.00048 2.76231 2.76077 2.37732 2.37666 2.68005 2.68543 2.80570 2.89276 2.10367 2.07860 2.89457 2.07841 2.10380 2.08194 2.08232 2.07725 1.93025 2.15560 2.04827 2.07752 1.97342 1.94114 1.86173 1.89733 1.89150 1.89657 1.97751 1.86242 1.94174 1.88943 1.89425 1.89622 2.11551 2.13369 2.03384 2.13047 2.12664 2.02585 1.91813 1.91639 1.88023 1.89251 1.92757 1.92917 0.97615 -1.16432 3.05352 -0.98360 -3.06125 1.15627 3.02830 -0.09491 -0.04823 3.11174 -3.02858 0.09013 0.04693 -3.11755 0.98664 -1.09366 3.08762 -2.09291 2.10997 0.00807 2.71645 -0.44372 -1.40207 1.72094 0.65637 -2.50381 -2.71024 0.45418 -0.64820 2.51622 1.40696 -1.71181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000013 0.005319 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.116356e-08 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 4 4 5 5 5 6 6 6 9 9 9 5 6 7 8 7 8 9 7 10 11 8 12 13 14 15 16 1.4617 1.4609 1.258 1.2577 1.4183 1.4211 1.4848 1.5307 1.1132 1.1 1.5317 1.0998 1.1133 1.1017 1.1019 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 8 1 1 1 7 7 10 1 1 1 8 8 12 2 2 4 3 3 4 4 4 4 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 6 8 9 9 7 10 11 10 11 11 8 12 13 12 13 13 4 5 5 4 6 6 14 15 16 15 16 16 110.604 123.507 117.367 119.0233 113.0778 111.2176 106.668 108.7023 108.3743 108.6667 113.3004 106.7103 111.2511 108.26 108.5285 108.6493 121.2127 122.2472 116.531 122.0608 121.854 116.0721 109.8973 109.7861 107.7327 108.4423 110.4378 110.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 10 10 11 11 1 1 12 12 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 7 10 11 8 12 13 2 5 2 5 3 6 3 6 14 15 16 14 15 16 2 4 2 4 2 4 3 4 3 4 3 55.9006 -66.7357 174.9289 -56.357 -175.4014 66.2402 173.4712 -5.4575 -2.801 178.2703 -173.5512 5.1522 2.6627 -178.6339 56.6964 -62.4964 177.0689 -119.7492 121.058 0.6233 155.7002 -25.3831 -80.2743 98.6423 37.6627 -143.4207 -155.2513 26.0424 -37.1024 144.1913 80.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.513688 0.000000 3.514941 4.671305 0.000000 2.692406 2.337853 2.339815 0.000000 1.410534 2.383870 4.064852 2.454829 0.000000 1.410485 4.063422 2.382053 2.453453 2.320278 0.000000 2.412448 1.231670 3.623229 1.404180 1.510775 2.835774 0.000000 2.414892 3.621524 1.231422 1.403310 2.837946 1.511485 2.484299 0.000000 4.123557 2.788479 2.817686 1.457535 3.797213 3.805510 2.442247 2.456647 0.000000 2.072425 2.867632 4.396442 2.989048 1.095632 2.593620 2.143944 3.242651 4.287934 0.000000 2.032955 2.558431 5.049905 3.306002 1.094334 3.257228 2.128352 3.823384 4.522917 1.777323 0.000000 2.032684 5.047219 2.556337 3.304016 3.257119 1.094394 3.820581 2.128740 4.534870 3.580656 4.056215 0.000000 2.072072 4.398730 2.863328 2.989288 2.593966 1.095699 3.242748 2.144228 4.297036 2.382163 3.580627 1.777072 0.000000 4.715644 2.951351 3.343168 2.077296 4.175329 4.318292 2.817753 3.039090 1.094475 4.420731 4.938645 5.148981 4.561268 0.000000 4.507472 2.573961 3.742643 2.098546 4.064482 4.490056 2.613651 3.276584 1.094379 4.703502 4.557958 5.209256 5.086698 1.776457 0.000000 4.602722 3.845861 2.432155 2.121026 4.566665 4.052548 3.361513 2.561166 1.093031 5.077872 5.347232 4.565497 4.609750 1.783653 1.784554 0.000000 2.2168183 1.9004849 1.0633128 -10.03288 -9.97261 -9.97258 -9.93770 -1.02255 -0.99554 -0.99402 -0.89523 -0.72369 -0.70021 -0.62272 -0.61964 -0.51134 -0.50873 -0.48544 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104 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 -18.79509 -18.77610 -18.77559 -14.07672 -10.03310 -10.03288 -9.97261 -9.97258 -9.93770 -1.02255 -0.99554 -0.99402 -0.89523 -0.72369 -0.70021 -0.62272 -0.61964 -0.51134 -0.50873 -0.48544 -0.44363 -0.43915 -0.42197 -0.40225 -0.39499 -0.38631 -0.36718 -0.36228 -0.34221 -0.31086 -0.27544 -0.26065 -0.23550 -0.22063 -0.08670 -0.03145 0.04252 0.08455 0.09191 0.10601 0.10657 0.11121 0.14281 0.15102 0.15974 0.17110 0.17176 0.18110 0.20191 0.20594 0.20809 0.25397 0.27383 0.28862 0.30102 0.31152 0.31658 0.32633 0.35268 0.36191 0.36998 0.39894 0.40640 0.44187 0.47288 0.49832 0.50461 0.53415 0.59070 0.61751 0.63535 0.70239 0.73720 0.76588 0.76929 0.79594 0.84696 0.86225 0.87954 0.88648 0.89506 0.93019 0.99547 1.00846 1.06069 1.07042 1.08181 1.11741 1.14230 1.18289 1.36933 1.37935 1.63072 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-0.03627 0.03138 0.01864 0.04709 0.06273 0.12078 0.00493 0.02791 0.02206 -0.04717 0.00406 0.01767 -0.03593 -0.07818 -0.07793 0.05242 -0.11527 0.28249 0.19596 -0.07181 -0.10601 -0.13228 0.17435 0.02912 0.31200 -0.18786 0.00777 -0.20503 -0.59020 0.44809 0.85177 0.64882 0.49385 -0.13415 0.01889 0.02501 -0.02558 0.01424 -0.00236 0.01990 -0.00001 0.00051 0.01122 0.00128 0.00092 0.00034 -0.00008 -0.00028 -0.00006 -0.00045 -0.00024 0.00013 0.00079 0.00052 0.00276 0.00073 0.00314 -0.00229 -0.00585 0.00474 0.00486 -0.00221 0.00217 -0.02503 0.01025 0.01814 -0.01920 0.03321 0.06170 0.02744 0.05075 0.07312 0.03819 0.13549 -0.02878 -0.02167 0.02629 -0.03605 0.00368 0.02807 0.00256 0.04005 0.13401 -0.33527 -0.25179 -0.21664 -0.27831 -0.47862 0.18692 -0.94500 0.11223 0.40946 0.25473 1.79735 0.59647 0.39190 -0.04553 0.02491 -0.59398 -0.01908 -0.09915 0.01415 0.52787 0.67621 -0.29118 0.39596 0.52172 0.39893 -0.22339 1.10692 0.81271 0.69596 0.40423 -0.32424 0.21196 -0.03841 0.10851 0.05405 0.22656 -0.24580 -0.51669 -0.03284 -1.20412 0.09340 0.13275 -0.22384 -1.04987 -0.00731 -0.47396 0.56829 -0.65003 0.37834 1.07987 -0.85391 -1.82188 -1.13534 -0.45056 -0.08627 -0.10188 0.21094 0.06326 -0.02263 -0.00945 -0.14002 0.00639 -0.01421 0.02548 0.00964 -0.00912 0.02512 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85946 0.94358 0.87848 0.95179 1.27826 1.23005 0.10182 0.44470 0.38555 1.13250 0.85917 0.97703 0.84576 1.10265 1.28801 0.99748 0.25134 0.38599 0.35796 1.13250 0.85918 0.97689 0.84424 1.10596 1.28237 1.00044 0.25612 0.38473 0.35866 1.15923 0.83097 0.83467 0.66711 0.98085 0.98377 1.12889 0.02973 0.11214 0.43186 1.17428 0.81408 0.74943 0.61511 0.83282 0.88221 0.94021 0.09836 0.10617 0.19358 1.17428 0.81409 0.74980 0.61243 0.83592 0.87798 0.94089 0.09943 0.10210 0.19516 1.17451 0.81414 0.80117 0.20412 0.84775 0.92345 0.73307 0.06622 0.07484 0.15583 1.17452 0.81414 0.80150 0.20158 0.84784 0.92360 0.73175 0.06680 0.08383 0.15147 1.17418 0.81439 0.73561 0.69187 0.99647 0.75057 0.97164 0.20063 0.06292 0.21927 0.51496 0.25914 0.51171 0.21408 0.51166 0.21399 0.51487 0.25918 0.51232 0.23514 0.50986 0.22945 0.50732 0.22413 -0.0081 0.6904 -1.2257 1.4068 -65.0262 -49.8161 -50.5598 0.1271 -0.0193 -3.6978 -9.8922 5.3180 4.5742 0.1271 -0.0193 -3.6978 1.3149 -16.3335 -0.2910 -0.3991 26.0328 4.7172 -0.4684 -0.0120 -3.3272 -0.1877 -757.2300 -609.1833 -74.7745 -0.2877 0.2255 -2.4669 -5.8029 -0.2164 4.2829 -197.9460 -114.3334 -110.5077 3.0041 0.3295 1.1623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.639896 0.000000 3.638170 4.670834 0.000000 2.797790 2.333082 2.344956 0.000000 1.461724 2.445573 4.150861 2.508813 0.000000 1.460940 4.142372 2.441536 2.505792 2.402909 0.000000 2.496792 1.258020 3.644982 1.418259 1.530749 2.885998 0.000000 2.500130 3.639282 1.257674 1.421126 2.894972 1.531684 2.501270 0.000000 4.255950 2.764002 2.819210 1.484765 3.870161 3.882305 2.480320 2.504309 0.000000 2.133934 2.900521 4.538485 3.079049 1.113208 2.735734 2.162227 3.349394 4.394765 0.000000 2.066126 2.638046 5.117062 3.336503 1.099958 3.331861 2.148166 3.863997 4.564280 1.798043 0.000000 2.065918 5.113039 2.627573 3.337259 3.332608 1.099843 3.859193 2.147414 4.587406 3.730876 4.117520 0.000000 2.133721 4.521084 2.896142 3.069452 2.731953 1.113280 3.332491 2.160831 4.398989 2.594614 3.729906 1.797813 0.000000 4.855912 2.687066 3.557619 2.128789 4.195883 4.507669 2.745038 3.223878 1.101718 4.503583 4.881844 5.341093 4.810075 0.000000 4.609657 2.796873 3.595228 2.127507 4.203163 4.498471 2.784591 3.230648 1.101879 4.905193 4.672284 5.128254 5.174116 1.787733 0.000000 4.717463 3.835701 2.302346 2.099292 4.608040 4.040109 3.380095 2.516693 1.099229 5.099857 5.398555 4.558824 4.542618 1.807721 1.808999 0.000000 2.0887719 1.8732295 1.0255985 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2284 LenP2D= 8548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.00D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -474.348376288845 -474.390580035839 -0.042203746995 -474.518083213944 -0.127503178104 -474.238754805303 0.279328408641 -474.546727051846 -0.307972246543 -474.571503429504 -0.024776377658 -474.571808530527 -0.000305101023 -474.571845367111 -0.000036836584 -474.571851900927 -0.000006533816 -474.571853341807 -0.000001440881 -474.571737548011 0.000115793796 -474.571737753741 -0.000000205730 -474.571737695977 0.000000057764 -474.571737768817 -0.000000072839 -474.571737770498 -0.000000001681 -474.571737770606 -0.000000000108 -474.571737770615 -0.000000000009 -474.571737770620 -0.000000000005 -474.571737771 18 4.731596817739e+02 -2.049942650097e+03 6.329644580940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15902068. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20585412e-03 2.71632896e-01 -4.82219187e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.000320720 0.029710518 0.024276919 -0.027775102 -0.027111368 0.001385303 0.027765607 -0.027482047 0.001403080 0.002544220 -0.010583144 0.008060867 -0.016494346 -0.000194335 0.001936844 0.016512458 -0.000408062 0.002095406 0.015400851 0.024429426 -0.007286699 -0.013896040 0.025073039 -0.007224800 -0.004581696 -0.013357154 -0.000439379 -0.002513811 0.001710524 -0.012541359 -0.003433170 0.000900258 0.001298322 0.003429408 0.000720617 0.001258327 0.002627077 0.001517445 -0.012508053 -0.001395601 -0.006983333 -0.003928265 -0.003989108 -0.001040656 0.002170284 0.005478532 0.003098272 0.000043202 0.029710518 0.012660393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -474.581598106877 -474.581636865481 -0.000038758605 -474.581636533491 0.000000331990 -474.581532371340 0.000104162151 -474.581532421094 -0.000000049753 -474.581532492901 -0.000000071807 -474.581532603751 -0.000000110850 -474.581532605665 -0.000000001914 -474.581532605780 -0.000000000115 -474.581532605848 -0.000000000068 -474.581532605849 -0.000000000001 -474.581532606 11 4.725188901536e+02 -2.032623391493e+03 6.247898720003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15900866. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.16347 0.10530 -0.00057 0.13749 -0.51545 0.27992 -0.15961 -1.04858 -0.11780 -0.12235 -0.02787 -1.04077 0.39020 -0.44955 0.39477 0.31533 -0.71874 0.16514 0.47427 2.55022 -0.80872 0.48679 -0.27708 -0.12828 0.25977 0.11999 -0.02581 -0.01680 -0.11614 -0.08225 -0.01591 0.02193 0.00987 0.00069 0.02438 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85933 0.95237 0.90076 0.93030 1.23770 1.23504 0.13616 0.43983 0.40748 1.13255 0.85913 0.97846 0.86069 1.10942 1.25933 0.99857 0.27427 0.37966 0.36580 1.13255 0.85914 0.97833 0.85854 1.11030 1.25525 1.00270 0.27766 0.38189 0.36691 1.15931 0.83095 0.83560 0.68887 0.97120 0.97284 1.11812 0.04777 0.12260 0.43224 1.17436 0.81411 0.74660 0.63876 0.81878 0.86065 0.93489 0.10232 0.10441 0.19155 1.17437 0.81412 0.74702 0.63543 0.81269 0.85596 0.94569 0.09596 0.10080 0.19950 1.17459 0.81415 0.80113 0.23713 0.83463 0.91164 0.72407 0.06219 0.06036 0.16440 1.17460 0.81415 0.80197 0.23312 0.83509 0.91096 0.72049 0.05998 0.07177 0.16088 1.17424 0.81439 0.73582 0.70152 0.99544 0.73181 0.96548 0.19900 0.06443 0.21754 0.50652 0.26400 0.50814 0.21853 0.50811 0.21822 0.50642 0.26431 0.50756 0.23511 0.50823 0.23648 0.50404 0.22738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C H H H H H H H -0.231393 -0.217880 -0.223265 -0.179491 -0.386442 -0.381531 0.215702 0.217012 -0.599670 0.229488 0.273330 0.273677 0.229264 0.257324 0.255291 0.268583 0.00000 1.26530743e-02 3.32585970e-01 -4.28985778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0322 0.8453 -1.0904 1.3801 -64.5846 -50.4762 -50.6435 0.1984 -0.5071 -3.6987 -9.3498 4.7586 4.5912 0.1984 -0.5071 -3.6987 1.3608 -18.8154 2.3899 -0.4011 28.1722 5.8210 -0.4280 0.6409 -2.7986 0.6868 -767.5222 -647.0208 -75.6585 -2.7480 -12.9298 -1.6915 -4.8557 -9.1408 1.7161 -204.3020 -116.4793 -115.4919 3.6725 -2.4481 2.0389 0 -474.5815326 8.359E-9 1.994E-5 -6.9513644,3.5378832,3.4134812,0.1474844,-0.3770476,-2.7499194 C01 [X(C5H7N1O3)] 0.0126531 0.332586 -0.4289858 @ 0.000019603 0.000002974 0.000021116 -0.000001928 -0.000015298 0.000011158 0.000013427 0.000013329 -0.000010577 0.000046285 0.000001049 0.000016337 0.000001669 0.000012367 -0.000008831 -0.000031158 0.000021962 -0.000003603 0.000022818 -0.000027268 -0.000020082 -0.000043868 -0.000049366 0.000016085 -0.000023123 0.000068369 -0.000013063 -0.000000210 0.000005979 -0.000003935 -0.000001034 0.000000549 -0.000006961 0.000002290 -0.000000888 0.000008181 0.000014737 0.000007703 0.000002948 -0.000005639 -0.000021059 -0.000001332 -0.000011412 -0.000022140 0.000000442 -0.000002455 0.000001738 -0.000007885 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000093687 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23770.inp" -scrdir="/scratch/" chk=000093687-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.000172 0.000047 0.016928 0.006099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.203831e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.7330803563 104 244 104 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.639896 0.000000 3.638171 4.670834 0.000000 2.797790 2.333081 2.344956 0.000000 1.461725 2.445572 4.150861 2.508812 0.000000 1.460940 4.142372 2.441536 2.505792 2.402910 0.000000 2.496792 1.258020 3.644983 1.418258 1.530748 2.885999 0.000000 2.500130 3.639281 1.257674 1.421126 2.894972 1.531684 2.501270 0.000000 4.255950 2.764001 2.819210 1.484765 3.870161 3.882305 2.480320 2.504309 0.000000 2.133934 2.900521 4.538486 3.079049 1.113207 2.735735 2.162228 3.349394 4.394765 0.000000 2.066127 2.638046 5.117062 3.336502 1.099958 3.331861 2.148165 3.863996 4.564280 1.798043 0.000000 2.065918 5.113040 2.627574 3.337260 3.332609 1.099843 3.859194 2.147415 4.587407 3.730877 4.117520 0.000000 2.133720 4.521084 2.896142 3.069452 2.731953 1.113280 3.332491 2.160831 4.398989 2.594614 3.729906 1.797813 0.000000 4.855913 2.687066 3.557619 2.128790 4.195883 4.507670 2.745038 3.223878 1.101718 4.503584 4.881844 5.341094 4.810075 0.000000 4.609658 2.796872 3.595229 2.127508 4.203163 4.498471 2.784592 3.230648 1.101879 4.905194 4.672284 5.128255 5.174116 1.787734 0.000000 4.717464 3.835701 2.302346 2.099292 4.608040 4.040109 3.380095 2.516693 1.099229 5.099857 5.398555 4.558824 4.542618 1.807721 1.809000 0.000000 C5H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,7.1,8.1/rA:16OO1O1NCCC3C3CHHHHHHH/rB:;;;s1;s1;s2s4s5;s3s4s6;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.0887717 1.8732295 1.0255984 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= 2346 NPrTT= 12145 LenC2= 2284 LenP2D= 8548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.00D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -474.352857184498 -474.385031868226 -0.032174683729 -474.529759337422 -0.144727469196 -474.282098329809 0.247661007613 -474.556462764488 -0.274364434680 -474.581112801035 -0.024650036547 -474.581368860896 -0.000256059861 -474.581436558327 -0.000067697431 -474.581461709528 -0.000025151201 -474.581463825555 -0.000002116027 -474.581525611944 -0.000061786389 -474.581525696787 -0.000000084843 -474.581525649825 0.000000046962 -474.581525712595 -0.000000062771 -474.581525714499 -0.000000001903 -474.581525714606 -0.000000000107 -474.581525714620 -0.000000000014 -474.581525714617 0.000000000003 -474.581525715 18 4.725189094980e+02 -2.032623305383e+03 6.247897898137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15901038. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15894849. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.67D-15 1.96D-09 XBig12= 1.97D+02 1.18D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.67D-15 1.96D-09 XBig12= 1.13D+02 3.02D+00. 48 vectors produced by pass 2 Test12= 4.67D-15 1.96D-09 XBig12= 1.88D-01 7.02D-02. 48 vectors produced by pass 3 Test12= 4.67D-15 1.96D-09 XBig12= 2.45D-04 2.81D-03. 33 vectors produced by pass 4 Test12= 4.67D-15 1.96D-09 XBig12= 2.73D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 4.67D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 229 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.472 1.782 69.778 0.348 -1.947 43.727 195.400 10.969 106.912 0.135 -0.448 70.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332S 2017-06-30T02:29:35.000+02:00 -18.80161 -18.77744 -18.77627 -14.07882 -10.03873 -10.03695 -9.98151 -9.98112 -9.94011 -1.00351 -0.98106 -0.97222 -0.88147 -0.71569 -0.69500 -0.62361 -0.60979 -0.50135 -0.50126 -0.47695 -0.43716 -0.42983 -0.41795 -0.39952 -0.39277 -0.38536 -0.36280 -0.36075 -0.33756 -0.31557 -0.27056 -0.25771 -0.23456 -0.22697 -0.09326 -0.03919 0.02066 0.07310 0.08891 0.09019 0.10027 0.10452 0.13744 0.14136 0.15705 0.15970 0.16974 0.17572 0.19374 0.20159 0.20922 0.24976 0.26518 0.27348 0.29017 0.29192 0.29780 0.32725 0.33218 0.34560 0.36611 0.38822 0.40802 0.43249 0.45877 0.46972 0.48337 0.51609 0.59013 0.61637 0.63484 0.70160 0.73439 0.75922 0.76390 0.80138 0.82903 0.85685 0.86129 0.88931 0.90996 0.92601 0.98740 1.00445 1.05664 1.06811 1.08110 1.09624 1.14552 1.16896 1.35585 1.36625 1.62948 1.63962 1.64096 22.30704 22.39806 22.52696 22.54280 22.57205 31.44199 41.47634 41.51092 41.51527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C H H H H H H H -0.231451 -0.217905 -0.223191 -0.179584 -0.386304 -0.381360 0.215803 0.216874 -0.599706 0.229435 0.273295 0.273640 0.229198 0.257328 0.255304 0.268623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.231451 -0.217905 -0.223191 -0.179584 0.116426 0.121478 0.215803 0.216874 0.181550 0.00000 4.44635642e-02 -3.37437465e-01 4.22890223e-01 8.84723336e+01 1.78236893e+00 6.97778096e+01 3.48331287e-01 -1.94722379e+00 4.37273016e+01 -9.4008 0.0003 0.0003 0.0004 4.2871 8.9531 86.9415 93.4478 108.9161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.9103 93.3928 108.9156 213.8889 287.0503 322.1049 357.6290 436.8712 446.3420 535.7355 557.1449 592.1770 626.9184 719.9913 900.8506 925.4811 969.7522 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