Gaussian 09 GINC-KIMIK2131 CBGUSER 000078373 EM64L-G09RevD.01 13-Jun-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 106.059 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26668.inp" -scrdir="/scratch/" chk=000078373.chk nprocshared=8 mem=31GB #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 000078373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 4 7 4 8 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 1.4405 1.4217 1.4408 1.4222 1.4805 1.4627 1.4628 1.0985 1.0951 1.0959 1.0958 1.0958 1.0955 1.0958 1.0941 1.0937 1.0935 1.0944 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 1 1 1 2 2 3 3 3 3 10 10 11 3 3 3 13 13 14 1 1 1 16 16 17 2 2 2 19 19 20 1 2 3 3 3 4 4 4 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 7 8 5 6 6 2 3 9 3 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 112.5893 112.9093 112.1197 111.3507 110.5655 109.7809 111.9363 107.4412 111.9543 107.112 108.3852 111.4424 110.2897 112.3244 106.2787 108.2249 108.0346 110.4281 110.6198 112.4919 106.5287 108.1617 108.3919 110.7413 110.8593 108.1452 110.3285 108.4964 108.1758 110.7794 111.4672 107.957 110.3349 108.3016 107.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 4 4 4 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 3 9 16 17 18 1 3 9 19 20 21 1 2 9 1 2 9 10 11 12 10 11 12 13 14 15 13 14 15 57.0334 -177.9955 -59.1184 55.7454 -67.0631 174.502 -176.7936 58.2458 -60.4343 54.0835 -69.1882 172.5107 -62.1176 61.6417 179.565 62.3552 -173.8855 -55.9623 -58.1773 -175.9702 63.4574 176.9155 59.1225 -61.4498 174.8423 57.1638 -64.2126 -59.8146 -177.4932 61.1304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2730 LenP2D= 9860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00694 0.00843 0.01038 0.01157 0.01251 0.01404 0.01487 0.06850 0.07127 0.07239 0.07510 0.07615 0.07942 0.10136 0.10198 0.10577 0.10659 0.10703 0.14899 0.15887 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16035 0.16067 0.16220 0.16636 0.19554 0.20019 0.20253 0.20494 0.24338 0.25220 0.31524 0.33932 0.34127 0.34151 0.34162 0.34181 0.34229 0.34291 0.34333 0.34380 0.34405 0.34426 0.34516 0.34994 0.36798 0.38140 0.39592 0.40423 0.41848 0.42337 RFO step: Lambda=-4.57326609D-07. 1 2 3 0.00220072 0.00000483 0.00000000 0.00000503 0.00000218 0.00000218 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.75634 2.77837 2.77192 2.77310 2.71667 2.79201 2.78349 2.11552 2.08208 2.08952 2.09996 2.08917 2.08894 2.10360 2.10016 2.08558 2.08133 2.09923 2.09040 2.08104 1.98763 1.96350 2.02062 2.01917 1.99911 1.84851 1.93473 1.91671 1.95274 1.90979 1.90082 1.89912 1.90800 1.96505 1.90095 1.89090 1.89889 1.91023 1.91780 1.97226 1.88382 1.88877 1.88869 1.93739 1.93501 1.84681 1.90727 1.90958 1.92715 1.94134 1.93592 1.84758 1.90279 1.91088 1.92489 1.07360 -3.08803 -0.98683 0.96656 -1.15679 3.03659 -2.95812 1.21514 -0.89309 1.07872 -1.04226 -3.13030 -1.01603 1.04310 -3.12665 1.39391 -2.83015 -0.71671 -0.67479 -2.74892 1.42164 -3.09310 1.11595 -0.99667 2.84458 0.77886 -1.33250 -1.01967 -3.08540 1.08643 -0.00014 -0.00017 -0.00021 -0.00014 -0.00001 0.00008 0.00006 0.00006 0.00002 0.00000 0.00003 0.00001 0.00001 0.00004 0.00007 0.00005 0.00001 0.00008 0.00005 -0.00001 0.00009 0.00007 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00005 -0.00004 0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00028 -0.00062 -0.00030 -0.00067 0.00029 -0.00014 0.00014 0.00003 0.00007 0.00015 0.00009 0.00008 0.00007 0.00012 0.00013 0.00011 0.00014 0.00013 0.00008 0.00015 0.00055 0.00061 -0.00044 -0.00048 -0.00012 0.00001 -0.00037 0.00028 0.00004 0.00040 -0.00032 0.00019 0.00009 0.00003 -0.00020 -0.00009 -0.00003 0.00012 0.00015 0.00004 -0.00020 -0.00005 -0.00007 0.00030 0.00032 0.00011 -0.00023 -0.00021 -0.00029 0.00020 0.00023 0.00023 -0.00027 -0.00019 -0.00020 0.00009 -0.00007 -0.00053 0.00027 0.00014 0.00024 -0.00204 -0.00161 -0.00149 0.00175 0.00180 0.00177 0.00044 0.00024 0.00054 -0.00095 -0.00116 -0.00085 -0.00120 -0.00112 -0.00117 0.00032 0.00040 0.00036 0.00011 0.00019 0.00015 -0.00140 -0.00132 -0.00136 -0.00021 -0.00023 -0.00043 -0.00013 0.00001 0.00022 -0.00008 0.00011 -0.00001 -0.00012 0.00003 -0.00002 -0.00005 0.00000 0.00007 0.00007 -0.00007 0.00012 0.00008 -0.00013 0.00009 0.00004 -0.00001 -0.00022 -0.00029 -0.00024 0.00028 0.00013 -0.00027 -0.00027 0.00036 -0.00032 -0.00010 0.00019 0.00026 -0.00006 0.00003 -0.00015 -0.00025 -0.00020 0.00032 0.00019 0.00013 0.00005 0.00007 0.00001 -0.00019 0.00001 0.00006 0.00017 0.00012 -0.00023 -0.00010 -0.00007 0.00011 -0.00045 -0.00077 -0.00006 0.00038 0.00054 0.00043 0.00126 0.00123 0.00114 0.00383 0.00376 0.00370 0.00163 0.00133 0.00106 0.00084 0.00055 0.00028 0.00021 0.00014 0.00005 0.00095 0.00089 0.00079 -0.00028 -0.00042 -0.00027 -0.00093 -0.00108 -0.00093 -0.00049 -0.00085 -0.00073 -0.00079 0.00030 0.00008 0.00006 0.00014 0.00005 0.00003 0.00012 0.00006 0.00003 0.00012 0.00021 0.00018 0.00007 0.00025 0.00016 0.00002 0.00064 0.00065 -0.00046 -0.00071 -0.00042 -0.00023 -0.00010 0.00041 -0.00023 0.00013 0.00003 -0.00013 -0.00001 0.00022 0.00005 -0.00014 0.00000 -0.00003 -0.00011 -0.00016 0.00012 0.00014 0.00006 0.00035 0.00039 0.00012 -0.00042 -0.00020 -0.00023 0.00037 0.00035 0.00001 -0.00037 -0.00026 -0.00009 -0.00036 -0.00083 -0.00059 0.00065 0.00068 0.00067 -0.00078 -0.00038 -0.00036 0.00558 0.00555 0.00547 0.00207 0.00157 0.00160 -0.00011 -0.00061 -0.00057 -0.00099 -0.00098 -0.00112 0.00128 0.00129 0.00115 -0.00017 -0.00024 -0.00013 -0.00233 -0.00240 -0.00229 2.75586 2.77752 2.77119 2.77230 2.71697 2.79210 2.78355 2.11565 2.08213 2.08955 2.10008 2.08923 2.08897 2.10372 2.10037 2.08576 2.08140 2.09948 2.09056 2.08106 1.98827 1.96415 2.02015 2.01846 1.99869 1.84828 1.93463 1.91712 1.95251 1.90992 1.90085 1.89899 1.90799 1.96527 1.90100 1.89075 1.89889 1.91020 1.91770 1.97210 1.88395 1.88891 1.88875 1.93774 1.93540 1.84694 1.90685 1.90938 1.92692 1.94171 1.93627 1.84759 1.90242 1.91062 1.92480 1.07325 -3.08887 -0.98742 0.96720 -1.15611 3.03726 -2.95890 1.21476 -0.89345 1.08430 -1.03670 -3.12484 -1.01396 1.04467 -3.12505 1.39381 -2.83075 -0.71729 -0.67578 -2.74990 1.42052 -3.09183 1.11725 -0.99552 2.84441 0.77862 -1.33262 -1.02201 -3.08780 1.08414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000048 0.008900 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.744094e-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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 4 7 4 8 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 1.4586 1.4702 1.4668 1.4675 1.4376 1.4775 1.473 1.1195 1.1018 1.1057 1.1113 1.1055 1.1054 1.1132 1.1114 1.1036 1.1014 1.1109 1.1062 1.1012 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-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 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 4 4 4 4 5 1 1 1 2 2 3 3 3 3 10 10 11 3 3 3 13 13 14 1 1 1 16 16 17 2 2 2 19 19 20 1 2 3 3 3 4 4 4 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 7 8 5 6 6 2 3 9 3 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 113.883 112.5005 115.7727 115.6899 114.5405 105.9118 110.852 109.8192 111.8838 109.4231 108.9087 108.8114 109.3205 112.5891 108.9161 108.3405 108.7984 109.4482 109.8821 113.0024 107.9352 108.2188 108.2139 111.0044 110.8679 105.8146 109.2788 109.411 110.4176 111.2306 110.9202 105.8586 109.0218 109.4854 110.2881 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 4 4 4 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 3 9 16 17 18 1 3 9 19 20 21 1 2 9 1 2 9 10 11 12 10 11 12 13 14 15 13 14 61.513 -176.9312 -56.5411 55.3797 -66.2792 173.9839 -169.4879 69.6223 -51.1703 61.8063 -59.7169 -179.3532 -58.2142 59.765 -179.1441 79.8652 -162.1556 -41.0647 -38.6626 -157.5014 81.4541 -177.2218 63.9395 -57.1051 162.9826 44.6252 -76.3465 -58.423 -176.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357053 0.000000 2.420829 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0.16899 -0.47525 -0.32881 -0.42162 0.42543 0.38226 -0.11841 -0.08608 0.05130 -0.07203 -0.02288 -0.03118 0.02266 0.05454 0.00550 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85943 0.94077 0.88954 1.02002 1.12306 1.30232 0.20649 0.34314 0.44655 1.13229 0.85945 0.93893 0.88994 1.24290 0.95083 1.25571 0.44131 0.12376 0.42828 1.15940 0.83086 0.83723 0.72115 0.91555 1.13358 0.97105 0.09666 0.33879 0.10925 1.17459 0.81400 0.76296 0.50361 0.81151 0.73202 0.91689 0.03885 0.02031 0.17687 1.17422 0.81431 0.73283 0.68585 0.93961 0.96146 0.80499 0.20379 0.23480 0.09404 1.17423 0.81432 0.73502 0.67668 0.91707 0.86720 0.91827 0.18968 0.14808 0.18713 1.17428 0.81433 0.75009 0.64907 0.72452 0.98131 0.96244 0.06068 0.21032 0.18675 1.17428 0.81434 0.74968 0.64858 0.96322 0.77766 0.92535 0.19431 0.09130 0.17727 0.52575 0.27446 0.51509 0.24204 0.51687 0.26451 0.51514 0.25240 0.51636 0.26138 0.51722 0.26309 0.51524 0.25423 0.52023 0.28477 0.51561 0.23925 0.51797 0.25471 0.51950 0.28074 0.51692 0.24614 0.51795 0.25687 0.0126 -0.2646 1.2587 1.2862 -46.8009 -48.2048 -49.5632 -0.4762 -2.2622 0.4441 1.3887 -0.0151 -1.3736 -0.4762 -2.2622 0.4441 -5.7419 -12.7699 0.9235 -7.3708 10.5973 -2.8244 -0.7524 0.2185 -0.2675 3.2051 -645.8470 -511.4030 -203.5362 -12.9310 8.2423 1.6256 -5.2038 4.3870 -0.1614 -194.5649 -147.3039 -126.5816 1.9688 2.4114 0.1454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335005 0.000000 2.384738 2.406297 0.000000 1.458594 1.466839 1.437600 0.000000 2.910920 2.949378 1.477470 2.469142 0.000000 3.117496 3.732772 1.472959 2.464182 2.481991 0.000000 1.470249 2.831981 3.715005 2.454713 4.304026 4.413730 0.000000 3.666325 1.467460 2.988899 2.439787 3.679128 4.184776 4.112275 0.000000 2.118491 2.120611 2.088780 1.119483 3.417156 2.590749 2.697551 2.630800 0.000000 3.002276 2.491751 2.108713 2.587666 1.101787 3.413255 4.186904 3.270943 3.647523 0.000000 3.981360 3.776634 2.118149 3.369526 1.105724 2.771836 5.384693 4.183793 4.183527 1.796231 0.000000 2.856640 3.627016 2.163130 2.954952 1.111252 2.772278 4.261329 4.600473 3.907619 1.794252 1.802609 0.000000 4.127021 4.463605 2.115706 3.379401 2.729710 1.105543 5.472968 4.700533 3.544506 3.735895 2.557894 3.096375 0.000000 3.423451 3.919645 2.121094 2.636899 3.426508 1.105419 4.470734 4.177988 2.271171 4.222922 3.747135 3.795445 1.787971 0.000000 3.035451 4.296007 2.165695 2.916901 2.816423 1.113178 4.321729 5.015455 3.117492 3.793131 3.228806 2.648949 1.797475 1.797320 0.000000 2.137312 3.213551 4.026680 2.707450 4.920011 4.509004 1.111356 4.222678 2.468646 4.916098 5.939679 4.982184 5.598970 4.290533 4.486174 0.000000 2.129709 2.554204 4.105927 2.785210 4.547763 5.070424 1.103641 3.794494 3.144521 4.161096 5.615728 4.641369 6.067363 5.165065 5.131332 1.806393 0.000000 2.063325 3.825494 4.443955 3.359596 4.848811 4.996474 1.101392 5.171154 3.652866 4.780587 5.943636 4.558825 6.052442 5.134322 4.668751 1.806038 1.810855 0.000000 3.977230 2.137309 3.452213 2.737316 4.449846 4.374003 4.215351 1.110866 2.449174 4.213596 4.964429 5.321099 4.953557 4.078771 5.222100 4.029577 3.993846 5.315019 0.000000 4.074953 2.129872 2.690328 2.714165 3.293525 3.802157 4.824669 1.106194 2.968156 3.038393 3.524867 4.343542 4.075249 3.893724 4.757314 4.971910 4.651203 5.840251 1.805190 0.000000 4.390480 2.061399 3.936854 3.355190 4.363154 5.222229 4.653152 1.101237 3.637099 3.717581 4.834629 5.271441 5.697978 5.273044 6.020962 4.848244 4.088067 5.678012 1.806341 1.811401 0.000000 2.1323047 1.6953593 1.2087486 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2728 LenP2D= 9812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.97D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -402.796289889055 -402.843878264987 -0.047588375932 -402.951998905820 -0.108120640834 -402.955634339090 -0.003635433270 -402.958070167235 -0.002435828145 -402.958134143936 -0.000063976701 -402.958138432762 -0.000004288825 -402.958207002169 -0.000068569407 -402.958207043948 -0.000000041778 -402.958207056586 -0.000000012638 -402.958207068197 -0.000000011612 -402.958207068748 -0.000000000551 -402.958207068779 -0.000000000031 -402.958207068780 -0.000000000001 -402.958207069 14 4.014862760606e+02 -1.811818198292e+03 5.726145318912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17098491. IVT= 53784 IEndB= 53784 NGot= 4160749568 MDV= 4144612829 LenX= 4144612829 LenY= 4144601152 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94567043e-03 -1.04108284e-01 4.95191803e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024006845 -0.002835447 -0.013107742 -0.010102613 0.017043476 -0.021511360 -0.020545131 0.001694108 -0.000341353 0.018364382 -0.003262017 0.007212667 0.004883327 -0.006930186 -0.011353644 0.005279673 0.001293244 0.009894768 -0.019321794 0.005281333 -0.004145846 0.001419807 -0.017883722 0.002624830 0.001544580 0.000443562 0.015372237 -0.005558670 -0.003340786 -0.000682683 0.006415210 -0.000110333 0.002828525 -0.002736865 0.007979069 -0.005895686 0.005510284 -0.002709235 -0.001834274 -0.003330710 0.000031466 0.006170005 -0.002008516 0.009675200 -0.003446613 -0.005236385 -0.002193012 0.010778035 -0.005150318 -0.006190717 -0.000770566 0.001109453 0.006502657 -0.001839832 0.002768531 -0.001395861 0.011181684 0.008999849 -0.000901982 0.002116881 -0.006310941 -0.002190816 -0.003250036 0.024006845 0.008623483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.967567681184 -402.967609120822 -0.000041439638 -402.967607604132 0.000001516689 -402.967610015762 -0.000002411630 -402.967664764540 -0.000054748777 -402.967664802944 -0.000000038405 -402.967664832802 -0.000000029858 -402.967664844202 -0.000000011400 -402.967664845130 -0.000000000928 -402.967664845167 -0.000000000037 -402.967664845164 0.000000000004 -402.967664845 11 4.010382352567e+02 -1.798847211457e+03 5.665438829482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17097430. IVT= 53784 IEndB= 53784 NGot= 4160749568 MDV= 4144612829 LenX= 4144612829 LenY= 4144601152 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.758007 -18.755000 -13.992480 -10.010984 -9.929499 -9.925332 -9.912149 -9.900270 -0.961080 -0.898994 -0.829381 -0.653876 -0.635606 -0.607217 -0.587111 -0.512385 -0.451564 -0.442605 -0.440749 -0.387714 -0.385840 -0.374481 -0.366170 -0.362121 -0.359010 -0.337779 -0.329436 -0.318623 -0.271035 -0.262122 -0.211701 -0.206745 -0.171838 0.055961 0.074449 0.094853 0.103522 0.111928 0.114388 0.126312 0.130535 0.149505 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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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85933 0.94716 0.90150 0.99180 1.15020 1.26748 0.20873 0.37546 0.43962 1.13241 0.85934 0.94619 0.90377 1.25809 0.94198 1.20895 0.45573 0.15054 0.41878 1.15927 0.83107 0.82475 0.68379 0.93069 1.17304 0.95084 0.07553 0.38179 0.09463 1.17461 0.81406 0.76311 0.50597 0.80758 0.73286 0.90954 0.03324 0.02959 0.18720 1.17427 0.81437 0.73287 0.69293 0.93882 0.95237 0.78951 0.20378 0.22653 0.09459 1.17429 0.81438 0.73479 0.68246 0.90037 0.88699 0.88956 0.17861 0.17342 0.16896 1.17437 0.81435 0.74889 0.66492 0.71139 0.97189 0.94528 0.06920 0.21212 0.18712 1.17436 0.81434 0.74772 0.66602 0.95974 0.77549 0.89508 0.20239 0.10632 0.16929 0.51615 0.29964 0.50918 0.23505 0.51347 0.27571 0.51025 0.26875 0.51279 0.26668 0.51312 0.27433 0.50975 0.26924 0.51310 0.29589 0.51093 0.24578 0.51427 0.25983 0.51293 0.29005 0.51021 0.25486 0.51410 0.25713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C H H H H H H H H H H H H H -0.273704 -0.275782 -0.105398 0.042237 -0.620032 -0.603814 -0.499535 -0.510775 0.184204 0.255772 0.210820 0.220998 0.220537 0.212548 0.221014 0.191006 0.243287 0.225895 0.197028 0.234926 0.228768 0.00000 9.59273949e-02 -1.81824548e-01 7.05976116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2438 -0.4622 1.7944 1.8689 -46.0749 -48.5437 -49.3359 -0.5070 -1.8660 0.0126 1.9099 -0.5589 -1.3510 -0.5070 -1.8660 0.0126 -6.8065 -13.8291 4.7212 -6.4024 8.7523 -0.5124 -0.2415 -0.4662 1.9537 2.2403 -681.6189 -500.3412 -228.1823 -22.8709 9.5498 -1.3201 5.9091 2.5014 12.0440 -198.4164 -157.8976 -128.8213 3.9132 3.0147 -1.1953 0 -402.9676648 6.986E-9 7.716E-5 1.4199625,-0.4154944,-1.0044681,-0.3769622,-1.3873108,0.0094021 C01 [X(C5H13N1O2)] 0.0959274 -0.1818245 0.7059761 @ -0.000126662 -0.000134493 0.000085258 0.000110555 0.000062633 0.000179646 -0.000014701 -0.000201355 0.000024509 -0.000121219 0.000036419 -0.000173674 0.000054754 0.000034398 -0.000103901 0.000046533 0.000074855 0.000073572 0.000237192 0.000047178 -0.000111170 -0.000070900 0.000117774 -0.000205329 0.000019491 -0.000010920 0.000066346 -0.000040014 -0.000001264 0.000015951 0.000002582 0.000008817 0.000031493 -0.000015128 0.000024908 -0.000026877 0.000003052 -0.000025543 -0.000019718 -0.000033410 -0.000009871 -0.000000826 -0.000016053 0.000032271 -0.000028222 -0.000038936 -0.000014166 0.000060572 -0.000042933 -0.000045801 0.000011351 0.000003472 0.000011370 -0.000005776 -0.000016716 -0.000026167 0.000081970 0.000054996 0.000006937 0.000056395 0.000004045 0.000012020 -0.000011568 106.059 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078373 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27600.inp" -scrdir="/scratch/" chk=000078373-Freq.chk nprocshared=8 mem=31GB #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 000078373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000079 0.009866 0.003235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.183974e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.2974415171 106 244 106 33 33 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 21 21 21 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 0 106.059 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335005 0.000000 2.384738 2.406297 0.000000 1.458595 1.466838 1.437600 0.000000 2.910920 2.949378 1.477470 2.469143 0.000000 3.117495 3.732771 1.472958 2.464182 2.481991 0.000000 1.470249 2.831981 3.715005 2.454713 4.304026 4.413730 0.000000 3.666325 1.467459 2.988898 2.439786 3.679127 4.184775 4.112275 0.000000 2.118490 2.120610 2.088780 1.119482 3.417155 2.590749 2.697551 2.630799 0.000000 3.002276 2.491751 2.108712 2.587666 1.101786 3.413254 4.186904 3.270943 3.647522 0.000000 3.981361 3.776633 2.118149 3.369527 1.105724 2.771837 5.384694 4.183792 4.183527 1.796231 0.000000 2.856640 3.627016 2.163130 2.954953 1.111253 2.772278 4.261329 4.600472 3.907619 1.794251 1.802610 0.000000 4.127022 4.463605 2.115707 3.379402 2.729710 1.105544 5.472969 4.700533 3.544507 3.735895 2.557895 3.096376 0.000000 3.423451 3.919645 2.121094 2.636899 3.426508 1.105420 4.470734 4.177987 2.271171 4.222921 3.747135 3.795445 1.787971 0.000000 3.035451 4.296008 2.165695 2.916902 2.816423 1.113178 4.321730 5.015455 3.117492 3.793131 3.228807 2.648949 1.797476 1.797320 0.000000 2.137312 3.213550 4.026680 2.707450 4.920011 4.509004 1.111356 4.222677 2.468646 4.916097 5.939680 4.982184 5.598971 4.290532 4.486174 0.000000 2.129709 2.554204 4.105926 2.785209 4.547762 5.070423 1.103641 3.794493 3.144520 4.161096 5.615728 4.641368 6.067363 5.165064 5.131331 1.806393 0.000000 2.063325 3.825495 4.443954 3.359596 4.848811 4.996473 1.101391 5.171154 3.652866 4.780587 5.943635 4.558825 6.052442 5.134321 4.668751 1.806038 1.810855 0.000000 3.977230 2.137309 3.452213 2.737315 4.449846 4.374003 4.215352 1.110866 2.449174 4.213596 4.964429 5.321100 4.953558 4.078772 5.222100 4.029577 3.993846 5.315020 0.000000 4.074953 2.129873 2.690328 2.714165 3.293525 3.802157 4.824670 1.106194 2.968156 3.038393 3.524867 4.343543 4.075249 3.893724 4.757315 4.971910 4.651203 5.840251 1.805190 0.000000 4.390481 2.061400 3.936854 3.355190 4.363154 5.222229 4.653153 1.101238 3.637099 3.717582 4.834629 5.271441 5.697978 5.273045 6.020962 4.848244 4.088067 5.678013 1.806341 1.811402 0.000000 C5H13NO2 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 0 106.059 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2)(3,4)(7,8)/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1323049 1.6953595 1.2087487 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= 2775 NPrTT= 13737 LenC2= 2728 LenP2D= 9812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.97D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -402.812968934089 -402.854017963801 -0.041049029712 -402.959383517078 -0.105365553277 -402.964361763124 -0.004978246046 -402.967503589227 -0.003141826104 -402.967614899523 -0.000111310296 -402.967618820938 -0.000003921415 -402.967619569319 -0.000000748381 -402.967666705387 -0.000047136067 -402.967666735503 -0.000000030116 -402.967666780467 -0.000000044964 -402.967666793273 -0.000000012806 -402.967666793858 -0.000000000585 -402.967666793870 -0.000000000012 -402.967666793876 -0.000000000006 -402.967666794 15 4.010382402626e+02 -1.798847299815e+03 5.665439512410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17097610. IVT= 53964 IEndB= 53964 NGot= 4160749568 MDV= 4144612649 LenX= 4144612649 LenY= 4144600972 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17096762. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.65D-15 1.52D-09 XBig12= 6.21D+01 2.80D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.65D-15 1.52D-09 XBig12= 8.74D+00 5.86D-01. 63 vectors produced by pass 2 Test12= 3.65D-15 1.52D-09 XBig12= 3.57D-02 4.01D-02. 63 vectors produced by pass 3 Test12= 3.65D-15 1.52D-09 XBig12= 4.47D-06 2.64D-04. 25 vectors produced by pass 4 Test12= 3.65D-15 1.52D-09 XBig12= 1.41D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 3.65D-15 1.52D-09 XBig12= 4.82D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 280 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.027 0.550 72.106 0.617 0.041 61.999 109.885 0.710 106.316 -0.585 -1.331 96.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.200S 2017-06-13T11:16:42.000+02:00 -18.75800 -18.75499 -13.99249 -10.01098 -9.92949 -9.92533 -9.91215 -9.90027 -0.96108 -0.89899 -0.82938 -0.65388 -0.63561 -0.60722 -0.58711 -0.51238 -0.45156 -0.44260 -0.44075 -0.38771 -0.38584 -0.37448 -0.36617 -0.36212 -0.35901 -0.33778 -0.32944 -0.31862 -0.27103 -0.26212 -0.21169 -0.20674 -0.17185 0.05597 0.07445 0.09484 0.10352 0.11193 0.11439 0.12631 0.13053 0.14951 0.15968 0.16690 0.17202 0.18020 0.18341 0.20044 0.20194 0.21433 0.22013 0.23051 0.23637 0.24591 0.25657 0.26606 0.27038 0.29695 0.30683 0.32649 0.32991 0.33957 0.35286 0.38686 0.39144 0.44971 0.45972 0.48100 0.61284 0.66253 0.66815 0.68365 0.73852 0.77615 0.85539 0.87494 0.88384 0.90567 0.93198 0.94712 0.98861 1.00426 1.02322 1.04417 1.06768 1.07612 1.09333 1.10506 1.13160 1.13778 1.14660 1.18919 1.20653 1.25444 1.28549 1.47448 1.68338 1.80328 22.44166 22.52948 22.53691 22.58444 22.60214 31.52523 41.53245 41.57147 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 O O N C C C C C H H H H H H H H H H H H H -0.273727 -0.275831 -0.105409 0.042403 -0.620059 -0.603788 -0.499624 -0.510793 0.184170 0.255774 0.210827 0.221012 0.220522 0.212550 0.220994 0.191034 0.243302 0.225904 0.197032 0.234940 0.228764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.273727 -0.275831 -0.105409 0.226573 0.067556 0.050278 0.160616 0.149943 0.00000 7.31717212e-02 2.34837280e-01 -6.92805428e-01 7.70271743e+01 5.50313072e-01 7.21057705e+01 6.17244381e-01 4.09464046e-02 6.19988413e+01 -14.6836 -0.0007 0.0003 0.0005 8.7165 9.9003 76.3564 98.1989 107.7643 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 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 76.3469 98.1623 107.7425 136.0189 155.1957 167.1895 203.7394 221.8386 257.6155 287.7798 304.6992 371.5752 488.2005 506.0735 573.6758 848.6076 893.3712 918.1827 993.1990 1018.1632 1051.9028 1054.7327 1090.5056 1110.5615 1116.1681 1140.1902 1147.1716 1151.5576 1211.2550 1290.8657 1311.5191 1351.7448 1416.0724 1420.8267 1424.9382 1443.2736 1452.4883 1453.6595 1458.5161 1473.9104 1479.0017 1481.2156 1484.1170 1497.9156 2869.8214 2921.6965 2940.4504 2942.3901 2944.3491 3021.7469 3032.7233 3037.0843 3055.7177 3070.6654 3103.7311 3109.7532 3112.3101 2.7356 2.3877 2.0965 2.0529 1.1691 1.2447 1.0318 1.2103 3.5311 3.0856 3.0701 2.5113 4.5110 4.4259 4.6380 4.3033 4.7993 4.7543 10.0954 6.1806 1.4751 1.9794 1.2449 1.2756 1.2658 1.3649 1.4415 1.5218 3.2475 1.2245 2.5053 1.3568 1.1360 1.1344 1.1411 1.1677 1.0543 1.0538 1.0464 1.0608 1.0515 1.0553 1.0507 1.0738 1.0828 1.0457 1.0434 1.0392 1.0389 1.0860 1.0915 1.0967 1.0903 1.1002 1.0977 1.1005 1.1036 0.0094 0.0136 0.0143 0.0224 0.0166 0.0205 0.0252 0.0351 0.1381 0.1506 0.1679 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