Gaussian 09 GINC-KIMIK2032 CBGUSER 000129662 EM64L-G09RevD.01 5-Jul-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 106.059 0 1 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8587.inp" -scrdir="/scratch/" chk=000129662.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 000129662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 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 0 0 2 0 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 3 3 4 4 4 4 5 5 6 6 7 7 8 17 8 5 15 16 5 6 9 10 11 12 7 13 8 14 1.3535 0.9811 1.2193 1.4595 1.0193 1.0195 1.5306 1.507 1.0977 1.0979 1.0955 1.0953 1.3402 1.0887 1.4762 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 15 5 5 5 6 6 9 3 3 3 4 4 11 4 4 7 6 6 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 17 15 16 16 6 9 10 9 10 10 4 11 12 11 12 12 7 13 13 8 14 14 2 7 7 111.9927 109.6145 109.6178 105.9107 116.5913 109.3624 109.0608 107.4241 107.3692 106.5765 110.1943 108.8378 108.5622 110.7052 110.728 107.7385 126.8268 113.9991 119.1738 119.7186 122.2539 118.0272 124.8377 108.6984 126.4638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 16 16 16 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 4 4 13 13 6 6 14 14 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 7 4 11 12 4 11 12 3 11 12 3 11 12 3 11 12 7 13 7 13 7 13 8 14 8 14 1 2 1 2 0.0341 179.9634 57.9448 -63.6241 179.3658 -57.903 -179.4719 63.518 179.4758 -60.072 59.3532 57.413 177.8652 -62.7096 -58.7777 61.6745 -178.9003 -2.7999 177.4092 120.2721 -59.5188 -125.4308 54.7783 179.9285 0.0967 -0.2902 179.878 -179.8418 0.0861 -0.003 179.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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= 2089 LenP2D= 7634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.85D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00634 0.00905 0.01081 0.01385 0.01554 0.02041 0.02306 0.02865 0.03649 0.03936 0.05272 0.05437 0.06018 0.09794 0.10098 0.13122 0.13303 0.14494 0.15802 0.16000 0.16003 0.16449 0.21064 0.22000 0.22015 0.22980 0.24834 0.26299 0.29330 0.31992 0.33260 0.33915 0.34132 0.34195 0.34354 0.34922 0.35728 0.38815 0.44143 0.44429 0.47802 0.51581 0.57567 0.86083 RFO step: Lambda=-5.40187457D-06. 1 2 3 0.00333219 0.00001248 0.00000000 0.00002218 0.00001876 0.00001876 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 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 2.66420 1.88133 2.37614 2.78366 1.93486 1.93485 2.93407 2.84905 2.10207 2.10185 2.09086 2.09085 2.57750 2.08125 2.78967 2.06555 1.89353 2.00331 2.00344 1.95920 2.03350 1.90590 1.90584 1.89066 1.89137 1.82518 2.00677 1.88669 1.88635 1.90986 1.91019 1.85811 2.20572 2.04063 2.03684 2.10132 2.15111 2.03076 2.11961 1.93345 2.23012 0.00047 3.14122 1.15337 -0.98584 -2.99043 -1.15523 2.98874 0.98415 -3.13794 -1.01122 1.01872 0.99712 3.12383 -1.12941 -0.98891 1.13780 -3.11544 -0.00502 3.13663 2.15099 -0.99055 -2.16153 0.98012 -3.14145 0.00019 0.00009 -3.14146 -3.14145 -0.00077 0.00010 3.14078 -0.00046 -0.00009 -0.00089 -0.00007 0.00006 0.00006 0.00037 0.00034 0.00002 0.00006 0.00009 0.00009 0.00011 0.00011 0.00082 0.00010 0.00054 0.00016 0.00014 -0.00010 0.00021 -0.00011 -0.00009 -0.00004 -0.00007 0.00010 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00002 0.00005 -0.00024 0.00019 0.00012 -0.00017 0.00005 0.00033 -0.00008 -0.00026 -0.00002 0.00003 0.00008 0.00010 0.00007 -0.00008 -0.00007 -0.00009 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00096 -0.00079 -0.00182 -0.00191 -0.00041 -0.00040 0.00159 0.00020 -0.00046 -0.00025 -0.00017 -0.00006 -0.00015 0.00005 0.00122 0.00004 0.00187 0.00364 0.00353 0.00189 0.00143 -0.00016 -0.00040 -0.00091 -0.00122 0.00126 -0.00032 0.00073 0.00091 -0.00041 -0.00031 -0.00061 0.00033 -0.00176 0.00143 0.00023 -0.00098 0.00076 0.00239 -0.00145 -0.00073 -0.00064 0.00054 0.00530 0.00550 0.00537 -0.00546 -0.00527 -0.00539 -0.00262 -0.00220 -0.00334 -0.00232 -0.00191 -0.00305 -0.00351 -0.00310 -0.00424 0.00175 0.00145 0.00184 0.00154 0.00224 0.00194 -0.00033 -0.00036 -0.00003 -0.00006 -0.00056 0.00075 -0.00053 0.00078 -0.00021 0.00042 0.00013 -0.00024 -0.00014 -0.00014 -0.00002 0.00086 0.00039 0.00037 0.00049 0.00038 0.00013 0.00025 0.00137 0.00024 0.00213 0.00069 0.00067 0.00134 -0.00066 -0.00075 -0.00049 0.00107 0.00076 0.00019 0.00075 0.00027 0.00013 -0.00059 -0.00077 0.00019 -0.00004 -0.00025 0.00029 0.00037 -0.00030 -0.00008 -0.00036 0.00063 -0.00027 0.00009 0.00004 0.00207 0.00211 0.00168 -0.00140 -0.00135 -0.00178 -0.00007 0.00036 -0.00018 -0.00039 0.00004 -0.00050 0.00005 0.00048 -0.00006 0.00159 0.00184 0.00098 0.00123 0.00211 0.00236 0.00031 0.00039 0.00006 0.00014 0.00009 0.00003 0.00001 -0.00005 -0.00117 -0.00037 -0.00170 -0.00214 -0.00055 -0.00053 0.00157 0.00106 -0.00008 0.00011 0.00031 0.00032 -0.00003 0.00030 0.00259 0.00028 0.00400 0.00438 0.00425 0.00330 0.00077 -0.00091 -0.00089 0.00016 -0.00046 0.00144 0.00043 0.00100 0.00104 -0.00100 -0.00108 -0.00042 0.00029 -0.00201 0.00172 0.00060 -0.00128 0.00068 0.00196 -0.00089 -0.00107 -0.00056 0.00059 0.00735 0.00759 0.00704 -0.00685 -0.00660 -0.00716 -0.00268 -0.00184 -0.00352 -0.00271 -0.00187 -0.00355 -0.00346 -0.00262 -0.00430 0.00334 0.00329 0.00281 0.00277 0.00435 0.00430 -0.00002 0.00003 0.00003 0.00008 -0.00046 0.00078 -0.00051 0.00073 2.66303 1.88096 2.37444 2.78152 1.93432 1.93432 2.93564 2.85011 2.10200 2.10196 2.09118 2.09117 2.57747 2.08155 2.79226 2.06584 1.89753 2.00769 2.00769 1.96250 2.03428 1.90499 1.90494 1.89081 1.89091 1.82662 2.00721 1.88769 1.88739 1.90886 1.90911 1.85770 2.20601 2.03862 2.03856 2.10192 2.14983 2.03144 2.12158 1.93256 2.22905 -0.00010 -3.14138 1.16072 -0.97825 -2.98340 -1.16208 2.98214 0.97699 -3.14062 -1.01306 1.01520 0.99441 3.12196 -1.13296 -0.99237 1.13519 -3.11973 -0.00168 3.13992 2.15380 -0.98778 -2.15718 0.98442 -3.14147 0.00023 0.00012 -3.14137 3.14127 0.00001 -0.00042 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000895 0.000200 0.009930 0.003329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.166518e-06 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 3 3 4 4 4 4 5 5 6 6 7 7 8 17 8 5 15 16 5 6 9 10 11 12 7 13 8 14 1.4098 0.9956 1.2574 1.4731 1.0239 1.0239 1.5526 1.5077 1.1124 1.1122 1.1064 1.1064 1.364 1.1014 1.4762 1.093 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001 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 8 5 5 15 5 5 5 6 6 9 3 3 3 4 4 11 4 4 7 6 6 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 17 15 16 16 6 9 10 9 10 10 4 11 12 11 12 12 7 13 13 8 14 14 2 7 7 108.4913 114.7811 114.7887 112.2539 116.5111 109.2001 109.1964 108.3268 108.3675 104.5749 114.9796 108.0994 108.0802 109.427 109.4459 106.462 126.3784 116.9193 116.7022 120.3968 123.2493 116.3539 121.445 110.7785 127.7765 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003 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 17 17 15 15 15 16 16 16 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 4 4 13 13 6 6 14 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 2 7 4 11 12 4 11 12 3 11 12 3 11 12 3 11 12 7 13 7 13 7 13 8 14 8 14 1 2 1 0.0267 -180.0215 66.0831 -56.4845 -171.3393 -66.19 171.2423 56.3876 -179.7906 -57.9389 58.3683 57.1307 178.9824 -64.7104 -56.6603 65.1914 -178.5014 -0.2877 179.7155 123.2426 -56.7542 -123.8464 56.1568 -179.9917 0.011 0.005 -179.9922 180.008 -0.0441 0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.281327 0.000000 6.562462 6.652781 0.000000 4.847083 4.376282 2.452589 0.000000 5.104042 5.287570 1.459493 1.530606 0.000000 3.551244 2.871116 3.836961 1.506954 2.584298 0.000000 2.300496 2.409427 4.447997 2.547222 3.010588 1.340240 0.000000 1.353542 1.219330 5.919178 3.878645 4.486159 2.436581 1.476177 0.000000 5.459281 4.801256 2.678239 1.097720 2.159130 2.113429 3.216358 4.435482 0.000000 5.487643 4.797026 2.684375 1.097920 2.155407 2.112860 3.242156 4.450022 1.760141 0.000000 4.869399 5.295537 2.088703 2.174504 1.095472 2.865132 2.999748 4.406830 3.074161 2.510007 0.000000 4.822677 5.291148 2.085117 2.174695 1.095345 2.860202 2.959411 4.380717 2.521444 3.071826 1.769466 0.000000 3.931995 2.558741 4.640157 2.188767 3.539055 1.088691 2.098572 2.623759 2.494130 2.464163 3.855786 3.872960 0.000000 2.441124 3.331266 4.153340 2.836687 2.706289 2.126238 1.083702 2.203840 3.566615 3.611588 2.529892 2.446906 3.079751 0.000000 6.999926 6.893871 1.019350 2.636394 2.041576 4.065887 4.828933 6.261237 2.951599 2.429782 2.399608 2.935678 4.736611 4.663185 0.000000 6.966859 6.887862 1.019520 2.636179 2.041740 4.060823 4.803408 6.241373 2.422797 2.964832 2.938483 2.394929 4.747714 4.619707 1.627357 0.000000 0.981061 2.419201 7.525661 5.720658 6.066505 4.346582 3.184492 1.946568 6.293908 6.317066 5.828617 5.789582 4.554706 3.420151 7.940836 7.911126 0.000000 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-0.00334 -0.00108 0.00104 0.00761 -0.00167 -0.02806 0.01446 0.00040 -0.00005 0.00019 -0.00117 0.00041 0.00018 0.00139 0.00045 0.00758 0.00950 -0.00102 -0.01164 0.02815 0.06439 0.05541 -0.06743 0.03708 0.00300 -0.01902 -0.00032 -0.02852 0.01475 -0.04956 0.05856 0.03029 0.08016 -0.00085 -0.00013 -0.00006 0.03174 0.00742 0.00011 0.00633 1.39971 0.21037 -0.09705 -0.01362 0.00225 -0.09506 -0.21759 -0.44228 0.02445 -0.82879 0.15684 -0.02553 0.08983 -0.14158 0.03586 -0.49752 -0.09668 -0.00497 -0.02894 0.50595 0.44372 0.43415 0.04523 -0.19782 -0.22626 -0.06327 -0.53730 0.00464 0.03988 0.14548 0.31936 -0.13922 0.03453 0.07379 -0.25317 -0.09964 0.00667 0.90998 0.07332 -0.61563 -1.14348 -0.88315 -0.05858 -0.93046 -0.01129 -0.90156 -0.45816 -0.33476 0.02874 0.58807 0.15188 -0.41053 -0.39446 -0.07701 -0.16892 -0.18778 0.37938 -0.00353 0.06924 0.01794 0.03118 -0.04710 -0.01405 -0.00637 -0.00225 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 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 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 1.13230 0.85941 0.95310 0.86918 1.05920 1.15257 1.26532 0.24804 0.35460 0.51442 1.13246 0.85923 0.97368 0.83268 1.24993 1.12196 1.03430 0.37967 0.27387 0.37344 1.15940 0.83098 0.84893 0.75878 0.96527 1.14903 0.94840 0.24602 0.45497 0.12620 1.17426 0.81415 0.73037 0.61466 0.87396 0.89757 0.91952 0.12177 0.12277 0.16964 1.17427 0.81430 0.73167 0.60836 0.79522 0.89540 0.96210 0.07701 0.08878 0.27951 1.17450 0.81405 0.76355 0.50693 0.92010 0.96338 0.68677 0.01452 0.07839 0.19961 1.17434 0.81408 0.75466 0.51900 0.88732 0.95987 0.79560 0.04997 0.11156 0.26453 1.17454 0.81398 0.80965 0.17894 0.93143 0.81736 0.73954 0.14292 0.07057 0.16276 0.51239 0.26986 0.51282 0.27189 0.51898 0.25553 0.51941 0.25766 0.51622 0.22847 0.51609 0.21236 0.51160 0.23804 0.51150 0.23804 0.47948 0.14258 -0.8710 0.6232 0.0757 1.0736 -48.5205 -51.3411 -46.8554 -15.0603 -0.2200 -0.0147 0.3852 -2.4354 2.0502 -15.0603 -0.2200 -0.0147 74.2786 5.2543 -0.0254 6.5516 8.1415 1.1525 0.2437 0.7512 -0.0108 0.5614 -1611.2778 -248.6436 -62.3182 -266.2634 -3.7820 -1.0384 -0.3262 -0.3519 0.1967 -357.2165 -257.2953 -50.1133 -0.6796 0.0571 1.4170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.327717 0.000000 6.640232 6.775267 0.000000 4.938301 4.449060 2.551912 0.000000 5.177031 5.358636 1.473051 1.552641 0.000000 3.651489 2.942302 3.913452 1.507650 2.602589 0.000000 2.375614 2.456512 4.489289 2.563730 3.023752 1.363955 0.000000 1.409834 1.257397 5.964219 3.900847 4.499947 2.465205 1.476228 0.000000 5.591649 4.898906 2.796102 1.112370 2.187245 2.136594 3.271389 4.493830 0.000000 5.595750 4.899147 2.792542 1.112249 2.187107 2.137034 3.274896 4.496378 1.759873 0.000000 4.870177 5.317529 2.099227 2.185786 1.106437 2.853287 2.952661 4.362104 3.100351 2.549472 0.000000 4.873074 5.323057 2.098972 2.186024 1.106428 2.856721 2.955357 4.366145 2.546595 3.100310 1.772627 0.000000 3.996181 2.587318 4.779389 2.233714 3.593025 1.101352 2.103185 2.621824 2.548200 2.545248 3.882121 3.886980 0.000000 2.484785 3.369884 4.173888 2.873141 2.729577 2.165629 1.093044 2.192391 3.647550 3.653082 2.470861 2.470687 3.105626 0.000000 7.163033 7.163970 1.023886 2.885641 2.117212 4.287728 4.975490 6.424614 3.223355 2.715014 2.436154 2.991041 5.055596 4.744218 0.000000 7.164658 7.168101 1.023881 2.886514 2.117294 4.290328 4.977035 6.427246 2.719660 3.219021 2.991204 2.435387 5.059778 4.743850 1.700209 0.000000 0.995557 2.385012 7.603620 5.784075 6.134640 4.408104 3.234500 1.966998 6.392110 6.395543 5.836204 5.839881 4.561115 3.469263 8.107961 8.110269 0.000000 5.7887000 0.7415999 0.6653462 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 97 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 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= 2087 LenP2D= 7580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.89D-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 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.381654322317 -400.455193225673 -0.073538903356 -400.516173953298 -0.060980727626 -400.058354465667 0.457819487631 -400.557895332878 -0.499540867211 -400.599277692681 -0.041382359803 -400.603213388157 -0.003935695476 -400.603365353563 -0.000151965406 -400.603374365852 -0.000009012289 -400.603376283222 -0.000001917370 -400.603369178844 0.000007104378 -400.603369213807 -0.000000034963 -400.603369241683 -0.000000027876 -400.603369261014 -0.000000019331 -400.603369268834 -0.000000007821 -400.603369268929 -0.000000000094 -400.603369268946 -0.000000000017 -400.603369268949 -0.000000000003 -400.603369269 18 3.992757536538e+02 -1.643910597011e+03 4.906295937923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12742011. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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. -3.42664615e-01 2.45177034e-01 2.97988811e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012813184 -0.034865761 0.000336342 0.031484867 0.045513898 -0.000796576 -0.012372164 -0.003162910 -0.000179374 0.018414488 -0.006906416 -0.001303413 0.003844528 0.003010208 0.000950548 -0.018809662 0.015191200 0.000323392 0.005315930 -0.006124570 -0.000218662 -0.044368021 -0.016893790 0.000642675 -0.004242365 0.005136368 0.006142135 -0.004205074 0.005731484 -0.005444351 0.002442765 -0.003651340 -0.004574497 0.002652137 -0.004222025 0.004292152 0.007819913 0.005779364 -0.000140171 -0.000124848 -0.006806591 -0.000018274 -0.006540898 0.001073203 -0.011349265 -0.006101297 0.000039773 0.011466254 0.011976517 0.001157907 -0.000128914 0.045513898 0.013133907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -400.612655106290 -400.612960365001 -0.000305258711 -400.612960734900 -0.000000369899 -400.612960650151 0.000000084749 -400.612962242624 -0.000001592472 -400.613004008875 -0.000041766251 -400.613004048256 -0.000000039381 -400.613004035276 0.000000012980 -400.613004065891 -0.000000030615 -400.613004068057 -0.000000002166 -400.613004068291 -0.000000000234 -400.613004068302 -0.000000000011 -400.613004068304 -0.000000000002 -400.613004068 13 3.987115342144e+02 -1.631648903426e+03 4.849282301320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12740904. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806019 -18.759562 -13.978240 -10.033517 -9.934042 -9.929995 -9.920896 -9.914374 -1.008637 -0.928081 -0.806419 -0.744125 -0.675534 -0.602599 -0.564704 -0.489949 -0.466557 -0.460884 -0.413960 -0.397398 -0.395947 -0.388301 -0.386382 -0.349355 -0.328784 -0.326974 -0.315441 -0.272004 -0.245268 -0.230625 -0.181222 -0.088810 0.025294 0.044494 0.054377 0.091174 0.099468 0.124576 0.137718 0.145948 0.148912 0.162313 0.165158 0.182049 0.194674 0.222012 0.235797 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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 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 1.13239 0.85935 0.95528 0.89376 1.04040 1.13175 1.26569 0.25711 0.37164 0.52425 1.13254 0.85917 0.97665 0.85153 1.22450 1.11813 1.03131 0.37722 0.30082 0.38425 1.15927 0.83123 0.83158 0.74050 0.92522 1.21182 0.94742 0.21318 0.55344 0.14517 1.17430 0.81418 0.72863 0.62798 0.86442 0.89449 0.91313 0.08655 0.12831 0.18670 1.17433 0.81434 0.72978 0.61636 0.78381 0.88521 0.95549 0.07163 0.10416 0.25077 1.17454 0.81408 0.76494 0.52371 0.91795 0.95368 0.67668 0.01289 0.07245 0.20018 1.17436 0.81412 0.75455 0.51889 0.87718 0.95508 0.79406 0.03647 0.10363 0.26847 1.17468 0.81397 0.81005 0.23089 0.91832 0.79091 0.72307 0.13191 0.06660 0.17520 0.50590 0.27679 0.50598 0.27693 0.51496 0.26834 0.51499 0.26836 0.50957 0.24072 0.51151 0.22109 0.50262 0.23110 0.50262 0.23104 0.47418 0.14866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.431632 -0.256118 -0.558833 -0.418672 -0.385886 -0.111085 -0.296813 0.164408 0.217311 0.217086 0.216697 0.216653 0.249705 0.267398 0.266283 0.266338 0.377159 0.00000 -7.87626005e-01 2.67886972e-01 8.22760502e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0019 0.6809 0.0209 2.1147 -45.5599 -52.0359 -46.9215 -13.1042 -0.2036 -0.0577 2.6125 -3.8635 1.2510 -13.1042 -0.2036 -0.0577 35.9986 7.9418 -0.1700 6.5257 2.9617 0.0501 -2.6320 0.5739 0.0261 0.2174 -1506.4540 -264.8157 -62.9197 -229.5705 -2.6579 7.5520 -1.4996 1.0651 -1.3178 -375.7871 -257.9699 -52.7796 -1.4811 0.3019 4.9472 0 -400.6130041 5.537E-9 3.376E-4 1.9423461,-2.8724005,0.9300544,-9.7426584,-0.1513554,-0.0429319 C01 [X(C5H9N1O2)] -0.787626 0.267887 0.0082276 @ -0.000101471 0.000737092 0.000037672 -0.000696002 -0.000614096 0.000035977 0.000342777 0.000232256 0.000004757 0.000017634 0.000393688 0.000061446 -0.000645801 -0.000253178 0.000013096 0.000345684 -0.000164258 -0.000007701 -0.000569614 0.000026139 0.000024034 0.001670204 0.000154912 -0.000106728 -0.000009293 -0.000075883 0.000074192 0.000024989 -0.000068271 -0.000137743 0.000091266 -0.000011980 -0.000066121 0.000110751 -0.000028974 0.000055155 -0.000126283 0.000196100 0.000016785 -0.000135501 -0.000056515 -0.000001446 -0.000136755 -0.000087160 -0.000052409 -0.000130700 -0.000083853 0.000051285 -0.000051885 -0.000296020 -0.000002251 106.059 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129662 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8995.inp" -scrdir="/scratch/" chk=000129662-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 000129662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 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 0 0 2 0 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| 0.001667 0.000337 0.014418 0.005167 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.665000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.3961281447 98 228 98 31 31 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 0 106.059 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.327717 0.000000 6.640232 6.775268 0.000000 4.938301 4.449061 2.551911 0.000000 5.177031 5.358637 1.473052 1.552640 0.000000 3.651488 2.942302 3.913453 1.507651 2.602589 0.000000 2.375614 2.456513 4.489290 2.563731 3.023752 1.363955 0.000000 1.409834 1.257397 5.964220 3.900848 4.499947 2.465205 1.476228 0.000000 5.591649 4.898906 2.796102 1.112370 2.187245 2.136594 3.271389 4.493831 0.000000 5.595750 4.899147 2.792542 1.112249 2.187108 2.137034 3.274896 4.496378 1.759873 0.000000 4.870177 5.317529 2.099227 2.185785 1.106437 2.853286 2.952661 4.362104 3.100351 2.549472 0.000000 4.873074 5.323057 2.098973 2.186024 1.106427 2.856720 2.955357 4.366145 2.546595 3.100309 1.772627 0.000000 3.996181 2.587318 4.779390 2.233715 3.593025 1.101353 2.103185 2.621825 2.548199 2.545248 3.882121 3.886980 0.000000 2.484785 3.369884 4.173888 2.873140 2.729577 2.165628 1.093044 2.192391 3.647549 3.653081 2.470861 2.470686 3.105625 0.000000 7.163033 7.163970 1.023886 2.885640 2.117212 4.287728 4.975490 6.424614 3.223355 2.715014 2.436154 2.991041 5.055596 4.744217 0.000000 7.164658 7.168101 1.023880 2.886514 2.117293 4.290328 4.977035 6.427246 2.719661 3.219021 2.991204 2.435387 5.059778 4.743849 1.700209 0.000000 0.995557 2.385012 7.603620 5.784076 6.134641 4.408104 3.234500 1.966997 6.392110 6.395543 5.836204 5.839881 4.561115 3.469264 8.107961 8.110269 0.000000 C5H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,4,7,5,8,3,1,2/CRV:1.3,3.3,5.3,8.1/rA:17OO1NCCC3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s7;s4;s4;s5;s5;s6;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 5.7887009 0.7415998 0.6653462 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= 2087 LenP2D= 7580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.89D-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 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.396278429184 -400.464174520378 -0.067896091194 -400.501085417321 -0.036910896943 -400.120261620105 0.380823797216 -400.583087607749 -0.462825987644 -400.603279209621 -0.020191601872 -400.612703289933 -0.009424080312 -400.612977557847 -0.000274267914 -400.612984800732 -0.000007242885 -400.612985595221 -0.000000794489 -400.613013289246 -0.000027694025 -400.613013321038 -0.000000031792 -400.613013334537 -0.000000013499 -400.613013337988 -0.000000003451 -400.613013340678 -0.000000002690 -400.613013340861 -0.000000000183 -400.613013340868 -0.000000000008 -400.613013340873 -0.000000000004 -400.613013341 18 3.987114824098e+02 -1.631648807565e+03 4.849281836696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12741068. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12734004. 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= 3.85D-15 1.85D-09 XBig12= 1.50D+02 9.88D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 4.98D+01 2.09D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 2.00D-01 7.62D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 1.57D-04 2.10D-03. 27 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 1.45D-08 1.76D-05. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 1.62D-12 1.82D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.191 -8.899 67.003 -0.043 -0.029 43.060 154.272 -21.332 136.720 -0.111 -0.106 66.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT287.500S Wed Jul 5 07:55:27 2017 -18.80602 -18.75956 -13.97825 -10.03352 -9.93404 -9.93000 -9.92090 -9.91437 -1.00864 -0.92808 -0.80642 -0.74413 -0.67553 -0.60260 -0.56470 -0.48995 -0.46656 -0.46088 -0.41396 -0.39740 -0.39595 -0.38830 -0.38638 -0.34935 -0.32878 -0.32697 -0.31544 -0.27200 -0.24527 -0.23063 -0.18123 -0.08881 0.02529 0.04449 0.05438 0.09117 0.09946 0.12458 0.13772 0.14594 0.14891 0.16231 0.16516 0.18205 0.19468 0.22201 0.23580 0.25953 0.26456 0.26832 0.28637 0.31831 0.32767 0.34734 0.37026 0.37473 0.38698 0.40613 0.42460 0.43478 0.44139 0.48406 0.51289 0.55175 0.58897 0.60510 0.62872 0.63674 0.67251 0.67671 0.75124 0.77431 0.77498 0.81906 0.87736 0.90758 0.93139 0.95122 0.95301 0.98237 1.03030 1.06461 1.09480 1.09991 1.20943 1.29300 1.37007 1.43663 1.56157 1.71210 22.31106 22.49502 22.55646 22.62787 22.70311 31.47215 41.45669 41.53874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.431632 -0.256115 -0.558847 -0.418639 -0.385872 -0.111132 -0.296850 0.164414 0.217307 0.217082 0.216695 0.216651 0.249717 0.267425 0.266290 0.266345 0.377161 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 -0.054471 -0.256115 -0.026212 0.015749 0.047474 0.138586 -0.029425 0.164414 0.00000 -7.95410016e-01 2.43987647e-01 3.62354123e-03 1.01190867e+02 -8.89937114e+00 6.70034549e+01 -4.34109649e-02 -2.86172701e-02 4.30598908e+01 -11.3205 -8.7628 -3.5048 0.0008 0.0009 0.0011 58.5920 89.6868 104.6287 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 58.3312 89.6860 104.6254 155.0793 216.8866 223.6521 265.0545 314.7557 451.3819 527.7021 555.9067 578.2695 630.7259 668.1059 739.7490 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325.3285 70.1305 10.9221 109.9189 0.1439 7.8026 16.5462 102.1764 2.8121 44.9860 225.3557 25.2874 74.0568 0.1535 2.9020 0.2440 21.9375 3.1874 0.0044 45.5066 11.8356 34.0850 9.3452 260.6687 45.4375 99.2886 16.2054 12.2849 35.8168 40.8181 7.7145 5.9431 0.7690 37.4612 0.8862 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.31 0.00 0.00 0.18 0.00 0.00 -0.24 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 0.04 -0.05 0.23 -0.41 0.05 -0.22 -0.41 -0.06 -0.19 0.19 0.06 0.19 0.19 0.00 0.00 -0.06 0.00 0.00 -0.22 -0.06 -0.19 0.12 0.06 0.19 0.12 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.04 -0.13 0.09 -0.04 0.13 0.09 -0.18 0.19 -0.37 0.18 -0.19 -0.37 0.00 0.00 0.01 0.00 0.00 -0.15 -0.19 0.24 0.34 0.19 -0.24 0.34 0.00 0.00 0.17 0.26 0.10 0.00 -0.11 0.09 0.00 -0.17 0.25 0.00 0.03 -0.12 0.00 -0.17 -0.02 0.00 0.03 -0.22 0.00 0.07 -0.19 0.00 0.05 -0.01 0.00 0.09 -0.08 0.00 0.09 -0.08 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