Gaussian 09 GINC-KIMIK2124 CBGUSER 000007485 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3036.inp" -scrdir="/scratch/" chk=000007485.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 000007485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 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 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 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 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 1 1 2 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 5 11 4 4 6 7 8 9 10 9 12 10 13 14 15 16 17 18 1.3611 1.4267 1.2548 1.2548 1.42 1.3949 1.395 1.3948 1.3949 1.3948 1.0867 1.3949 1.0847 1.087 1.087 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 3 6 6 7 8 8 9 10 10 9 12 12 10 13 13 7 14 14 8 15 15 16 17 18 17 18 18 117.0718 122.0316 118.9859 118.9825 119.9831 120.0224 119.9945 120.0495 119.9441 120.0064 120.0098 120.3019 119.6883 119.9953 123.8056 116.1992 119.9953 122.0217 117.983 119.9988 121.9775 118.0238 111.5631 111.5549 107.1701 112.2649 106.9668 106.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 11 11 5 5 5 2 2 3 3 1 1 8 8 1 1 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 13 13 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 16 17 18 9 10 9 10 9 12 9 12 10 13 10 13 7 14 7 14 8 15 8 15 6 14 6 14 6 15 6 15 -179.9996 -0.0042 63.2263 -63.225 -179.9968 0.0052 179.9537 179.9695 -0.082 179.9954 -0.0095 0.0 179.9952 -179.9906 0.0027 0.0047 179.9981 179.9532 -0.0435 0.0047 -179.992 -179.9485 0.0396 0.0 179.9881 -0.0047 179.9921 -179.9999 -0.0031 -0.0047 -179.9934 -179.9986 0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3035 LenP2D= 11009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.89D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01339 0.01427 0.01939 0.02154 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02164 0.02206 0.09692 0.10065 0.10742 0.11997 0.15522 0.16000 0.16000 0.16001 0.16099 0.16436 0.21910 0.22295 0.23293 0.24778 0.24997 0.25013 0.25272 0.31890 0.33785 0.34208 0.34252 0.35150 0.35161 0.35232 0.35953 0.37010 0.41716 0.42487 0.43288 0.46318 0.46387 0.46926 0.48766 0.55579 0.73585 0.81504 RFO step: Lambda=-8.10027453D-07. 1 2 0.00076027 0.00000041 0.00000033 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.62886 2.77667 2.44616 2.44701 2.78366 2.68797 2.68680 2.67798 2.66711 2.64617 2.06630 2.65813 2.06564 2.06515 2.06587 2.09063 2.09063 2.07651 2.06460 2.15961 2.06069 2.06289 2.00925 2.17233 2.10160 2.08135 2.08084 2.12099 2.09552 2.06823 2.11944 2.08600 2.11372 2.08346 2.07767 2.08270 2.12281 2.08459 2.07904 2.11956 1.93868 1.93868 1.83144 1.91907 1.91713 1.91713 3.14158 -0.00001 1.07094 -1.07092 -3.14158 -0.00003 3.14157 3.14135 -0.00024 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00001 0.00020 -0.00022 -0.00024 0.00006 0.00009 -0.00005 0.00018 0.00018 0.00005 0.00003 0.00015 0.00011 0.00003 0.00002 -0.00002 -0.00002 0.00009 -0.00036 0.00011 -0.00004 -0.00007 0.00005 -0.00012 0.00007 0.00004 0.00006 -0.00010 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00003 -0.00008 -0.00007 -0.00007 -0.00002 0.00010 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00071 -0.00032 -0.00035 0.00011 0.00016 -0.00010 0.00038 0.00034 0.00009 0.00008 0.00032 0.00023 0.00006 0.00004 -0.00011 -0.00011 0.00024 -0.00118 0.00045 -0.00016 -0.00028 0.00010 -0.00029 0.00019 0.00011 0.00022 -0.00033 -0.00009 -0.00003 0.00012 -0.00014 0.00032 -0.00019 0.00018 0.00004 -0.00022 0.00019 0.00017 -0.00036 -0.00047 -0.00047 -0.00020 0.00076 0.00017 0.00017 0.00000 0.00000 0.00015 -0.00016 0.00000 0.00012 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00018 0.00070 -0.00034 -0.00037 0.00009 0.00015 -0.00009 0.00038 0.00035 0.00011 0.00008 0.00034 0.00023 0.00006 0.00004 -0.00012 -0.00012 0.00024 -0.00113 0.00046 -0.00017 -0.00029 0.00009 -0.00026 0.00017 0.00012 0.00024 -0.00035 -0.00008 -0.00002 0.00011 -0.00013 0.00036 -0.00023 0.00019 0.00005 -0.00025 0.00020 0.00019 -0.00039 -0.00046 -0.00046 -0.00023 0.00081 0.00015 0.00015 0.00000 0.00000 0.00019 -0.00020 0.00000 0.00018 0.00018 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 2.62904 2.77737 2.44582 2.44664 2.78375 2.68812 2.68671 2.67836 2.66746 2.64628 2.06638 2.65847 2.06588 2.06520 2.06591 2.09051 2.09051 2.07676 2.06347 2.16006 2.06053 2.06259 2.00934 2.17207 2.10177 2.08147 2.08108 2.12064 2.09544 2.06821 2.11954 2.08587 2.11408 2.08323 2.07787 2.08275 2.12257 2.08479 2.07923 2.11917 1.93821 1.93821 1.83121 1.91988 1.91728 1.91728 3.14159 -0.00001 1.07113 -1.07111 -3.14158 0.00015 -3.14144 3.14128 -0.00031 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14159 0.00000 3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000079 0.002963 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.039661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 5 11 4 4 6 7 8 9 10 9 12 10 13 14 15 16 17 18 1.3911 1.4693 1.2945 1.2949 1.473 1.4224 1.4218 1.4171 1.4114 1.4003 1.0934 1.4066 1.0931 1.0928 1.0932 1.1063 1.1063 1.0988 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 5 2 2 3 1 1 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 3 6 6 7 8 8 9 10 10 9 12 12 10 13 13 7 14 14 8 15 15 16 17 18 17 18 18 118.2931 123.7363 118.0691 118.1946 115.1216 124.4656 120.4128 119.2527 119.2234 121.5239 120.0645 118.5008 121.4348 119.5189 121.1075 119.3736 119.0418 119.3301 121.6282 119.4381 119.1202 121.4417 111.0779 111.078 104.934 109.9547 109.8434 109.8435 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 11 11 5 5 5 2 2 3 3 1 1 8 8 1 1 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 13 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 16 17 18 9 10 9 10 9 12 9 12 10 13 10 13 7 14 7 14 8 15 8 15 6 14 6 14 6 15 6 179.9995 -0.0005 61.3605 -61.359 -179.9993 -0.0019 -180.0014 179.986 -0.0135 -179.9997 0.0004 0.0003 -179.9995 -179.9997 0.0001 0.0002 -180.0 180.0005 0.0007 0.0 -179.9997 -179.9999 0.0003 0.0005 -179.9993 -0.0005 179.9993 179.9994 -0.0008 -0.0006 179.9992 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.276287 0.000000 6.275125 2.195223 0.000000 5.570955 1.254754 1.254780 0.000000 1.361137 4.941873 4.940702 4.209818 0.000000 4.150940 2.306019 2.306001 1.420015 2.789803 0.000000 2.386654 4.122778 4.721430 3.714534 1.394900 2.415847 0.000000 2.387233 4.721641 4.120783 3.713916 1.395022 2.416101 2.416077 0.000000 3.658567 2.728713 3.570214 2.438341 2.416111 1.394799 1.394847 2.789926 0.000000 3.658946 3.569485 2.726567 2.437172 2.416126 1.394945 2.789730 1.394946 2.416067 0.000000 1.426672 7.227795 6.829900 6.348746 2.378156 4.965791 3.670700 2.709129 4.793329 4.103840 0.000000 2.634426 4.777688 5.680076 4.587192 2.157813 3.398506 1.086656 3.402883 2.151240 3.876375 4.051728 0.000000 2.693876 5.648245 4.723804 4.547869 2.192405 3.371944 3.423086 1.084749 3.872953 2.111554 2.408877 4.333804 0.000000 4.517444 2.462113 3.947044 2.699812 3.387118 2.175972 2.133067 3.876433 1.086994 3.414306 5.753207 2.443126 4.959829 0.000000 4.518536 3.944498 2.457878 2.697122 3.387529 2.175693 3.876314 2.133646 3.414056 1.087047 4.700762 4.962962 2.384631 4.335566 0.000000 2.093687 7.283670 6.705625 6.336030 2.718495 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-0.02216 -0.04239 -0.06161 -0.00727 0.00125 -0.01816 0.01411 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13223 0.85944 0.94191 0.88109 1.01821 1.15481 1.29556 0.17558 0.29803 0.46260 1.13266 0.85890 0.98412 0.91985 1.22187 1.05479 1.04721 0.36182 0.26372 0.36676 1.13266 0.85891 0.98387 0.91954 1.30508 0.97094 1.04866 0.40838 0.21652 0.36755 1.15952 0.83051 0.89781 0.58181 1.02842 0.96164 0.98219 0.17247 0.05013 0.30726 1.17442 0.81397 0.78511 0.25744 0.78595 0.97696 0.79724 -0.03716 -0.09893 0.18440 1.17425 0.81400 0.76763 0.30009 0.80013 0.96155 0.87515 -0.05871 -0.24282 0.22166 1.17430 0.81411 0.74969 0.53603 0.92155 0.93989 0.78963 0.01829 0.13373 0.23953 1.17426 0.81411 0.74829 0.51652 0.93370 0.92957 0.80261 0.03598 0.09951 0.28065 1.17436 0.81405 0.75711 0.54173 0.94026 0.94735 0.73932 0.10170 0.11941 0.21187 1.17436 0.81398 0.75464 0.56734 0.93171 0.95838 0.73542 0.12138 0.13425 0.20465 1.17427 0.81430 0.74888 0.68444 0.90020 0.79354 0.97720 0.19023 0.10401 0.17946 0.51297 0.22185 0.51799 0.21785 0.51016 0.19795 0.51089 0.20208 0.51562 0.25340 0.51559 0.25345 0.51509 0.22599 6.6256 -1.0866 -0.0001 6.7141 -71.6872 -59.0817 -64.0734 -7.9721 0.0052 -0.0045 -6.7397 5.8657 0.8740 -7.9721 0.0052 -0.0045 94.8891 10.9632 0.0015 8.5118 -19.2744 -0.0066 -9.4384 0.1794 -0.0027 0.0077 -2086.7990 -390.4664 -69.2171 -70.6914 0.0702 13.4592 -0.0032 -0.0085 0.0087 -442.1808 -346.3441 -88.8238 -0.0277 0.0003 4.7613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.353382 0.000000 6.396129 2.283464 0.000000 5.661388 1.294454 1.294904 0.000000 1.391131 5.015329 5.016662 4.273884 0.000000 4.188730 2.374851 2.376780 1.473050 2.800835 0.000000 2.374580 4.175864 4.804310 3.772414 1.422412 2.428105 0.000000 2.489050 4.807776 4.181618 3.777030 1.421792 2.433521 2.468260 0.000000 3.671051 2.776231 3.656083 2.493648 2.445352 1.417125 1.400292 2.843707 0.000000 3.747500 3.648986 2.775383 2.488349 2.443533 1.411375 2.834915 1.406624 2.468145 0.000000 1.469350 7.423136 7.072912 6.557364 2.455998 5.112134 3.729470 2.894740 4.899218 4.300434 0.000000 2.552289 4.856894 5.786815 4.670148 2.168678 3.432889 1.093437 3.446704 2.180247 3.927888 4.019851 0.000000 2.781807 5.770781 4.828725 4.650135 2.195958 3.422099 3.464459 1.093092 3.936779 2.163747 2.591841 4.353846 0.000000 4.555115 2.432339 3.978924 2.692861 3.447714 2.172492 2.181756 3.936123 1.092828 3.447569 5.872395 2.543635 5.029105 0.000000 4.664166 3.968432 2.425537 2.682983 3.446317 2.165362 3.927655 2.185853 3.447355 1.093209 4.983026 5.020831 2.513117 4.331313 0.000000 2.133575 7.500409 6.958636 6.558601 2.781661 5.170441 4.101547 2.883825 5.134960 4.228477 1.106313 4.519201 2.390351 6.144115 4.781935 0.000000 2.133575 7.500383 6.958691 6.558584 2.781651 5.170423 4.101537 2.883811 5.134944 4.228463 1.106313 4.519196 2.390339 6.144096 4.781926 1.811975 0.000000 2.049054 8.338868 8.125507 7.545852 3.323568 6.082558 4.422712 3.963503 5.707495 5.362691 1.098843 4.469555 3.685962 6.603920 6.076914 1.804634 1.804634 0.000000 3.3679337 0.5656888 0.4858787 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3026 LenP2D= 10916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.75D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.311009567977 -550.409958191270 -0.098948623293 -550.560397206743 -0.150439015473 -550.574509056300 -0.014111849556 -550.578389081875 -0.003880025575 -550.582648408593 -0.004259326718 -550.584628310511 -0.001979901918 -550.584758050376 -0.000129739865 -550.584761792515 -0.000003742139 -550.584791528505 -0.000029735990 -550.584791623729 -0.000000095223 -550.584791658150 -0.000000034421 -550.584791663465 -0.000000005315 -550.584791711363 -0.000000047898 -550.584791712068 -0.000000000705 -550.584791712187 -0.000000000119 -550.584791712201 -0.000000000013 -550.584791712208 -0.000000000008 -550.584791712 18 5.489390431340e+02 -2.453471684174e+03 7.711368223744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079442. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60671014e+00 -4.27496570e-01 -2.40399293e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011542682 0.028480105 -0.000004519 -0.024956666 0.047435091 0.000056641 -0.015024093 -0.051710721 0.000008378 0.002660905 0.000561898 -0.000106951 0.003909347 -0.011204856 -0.000008162 0.017023494 -0.001030460 0.000063332 -0.003638213 0.015338909 -0.000007383 -0.016799913 -0.018071429 -0.000019832 0.006464283 0.018498739 -0.000003383 0.004710268 -0.013524753 0.000007932 0.022316222 -0.007486875 0.000057541 0.003960309 0.003341115 -0.000003024 0.005420139 -0.001241876 0.000003983 -0.006568753 0.000127177 0.000002033 -0.007032122 -0.001353955 -0.000002948 -0.003571868 -0.006779228 -0.003722753 -0.003555462 -0.006758714 0.003679312 0.003139438 0.005379834 -0.000000197 0.051710721 0.013258157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.598119616279 -550.598162216772 -0.000042600493 -550.598156972390 0.000005244382 -550.598162883408 -0.000005911018 -550.598163797715 -0.000000914307 -550.598163964625 -0.000000166910 -550.598163991014 -0.000000026389 -550.598163991414 -0.000000000400 -550.598163991515 -0.000000000102 -550.598163991508 0.000000000007 -550.598163991514 -0.000000000006 -550.598163992 11 5.481407957299e+02 -2.429613453038e+03 7.598162717548e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078075. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825179 -18.792012 -18.791785 -14.203781 -10.001171 -9.974842 -9.971583 -9.943870 -9.941009 -9.939624 -9.934481 -1.100225 -1.002008 -0.944536 -0.817901 -0.743723 -0.714821 -0.681228 -0.623336 -0.586155 -0.542655 -0.510239 -0.480919 -0.465889 -0.461384 -0.439398 -0.430303 -0.428124 -0.410033 -0.398533 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.94701 0.89986 0.98861 1.14560 1.29468 0.18211 0.32775 0.47170 1.13276 0.85884 0.99032 0.93084 1.23410 1.00725 1.04506 0.38246 0.26087 0.37637 1.13276 0.85884 0.99009 0.93052 1.29450 0.94544 1.04702 0.41596 0.22781 0.37742 1.15966 0.83047 0.89420 0.64656 1.00492 0.94134 0.96261 0.17527 0.04818 0.31570 1.17451 0.81402 0.78275 0.31309 0.76990 0.96182 0.78593 -0.04069 -0.08833 0.19515 1.17436 0.81405 0.76564 0.35602 0.77299 0.95047 0.86227 -0.07006 -0.23254 0.22924 1.17434 0.81412 0.75082 0.55238 0.91807 0.92916 0.78081 0.02691 0.12552 0.24087 1.17431 0.81416 0.74696 0.53154 0.92198 0.91709 0.80063 0.03402 0.09134 0.27906 1.17440 0.81407 0.75709 0.55059 0.93620 0.93783 0.73704 0.09799 0.11119 0.21569 1.17439 0.81403 0.75518 0.57198 0.92430 0.95036 0.73501 0.09941 0.12019 0.20972 1.17435 0.81431 0.74932 0.69263 0.86171 0.80398 0.96972 0.16772 0.11918 0.18392 0.50952 0.22652 0.51400 0.23280 0.50650 0.20457 0.50638 0.20843 0.51095 0.25930 0.51095 0.25930 0.51206 0.23341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.249009 -0.218885 -0.220361 0.021099 0.331853 0.377566 -0.313006 -0.311079 -0.332095 -0.354554 -0.536849 0.263969 0.253203 0.288929 0.285194 0.229744 0.229744 0.254537 0.00000 2.69769339e+00 -4.81433970e-01 2.90786940e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8569 -1.2237 0.0007 6.9652 -70.5497 -59.2316 -64.7034 -7.5147 -0.0002 -0.0018 -5.7215 5.5967 0.1248 -7.5147 -0.0002 -0.0018 110.9872 9.7937 -0.0010 9.7971 -19.0306 0.0117 -8.2472 0.4577 0.0002 -0.0008 -2153.0259 -401.6862 -70.3739 -60.4641 -0.0605 19.6100 0.0092 -0.0595 0.0189 -459.1464 -364.7375 -90.9218 -0.0017 -0.0230 5.8253 0 -550.598164 5.742E-9 1.176E-4 -4.2537701,4.1609748,0.0927952,-5.5870324,-0.0001465,-0.0013223 C01 [X(C7H7N1O3)] 2.6976934 -0.481434 0.0002908 @ -0.000032907 0.000298543 0.000000073 0.000169776 -0.000143827 0.000009012 0.000164764 0.000196494 0.000010278 -0.000392593 -0.000017343 -0.000027196 -0.000072662 -0.000153399 0.000000210 -0.000226655 -0.000034360 0.000006065 0.000004165 0.000099983 -0.000000608 0.000224086 0.000067958 -0.000000440 0.000074462 0.000044908 0.000002206 -0.000034177 -0.000031483 0.000000643 -0.000002408 -0.000438646 -0.000000041 0.000016959 0.000028564 0.000000099 0.000029104 -0.000109783 -0.000000211 0.000014992 0.000044338 -0.000000259 0.000034776 -0.000039165 0.000000156 -0.000023515 0.000067220 -0.000016790 -0.000023416 0.000067308 0.000016766 0.000075250 0.000052692 0.000000036 146.07979999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000007485 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5170.inp" -scrdir="/scratch/" chk=000007485-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 000007485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 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 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 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 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| 0.000411 0.000117 0.001741 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.092551e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.0582303576 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.353382 0.000000 6.396129 2.283464 0.000000 5.661388 1.294454 1.294904 0.000000 1.391131 5.015329 5.016662 4.273884 0.000000 4.188730 2.374851 2.376780 1.473050 2.800835 0.000000 2.374581 4.175864 4.804310 3.772414 1.422413 2.428105 0.000000 2.489050 4.807776 4.181618 3.777030 1.421792 2.433521 2.468260 0.000000 3.671051 2.776231 3.656084 2.493649 2.445352 1.417126 1.400292 2.843707 0.000000 3.747500 3.648986 2.775382 2.488349 2.443534 1.411375 2.834916 1.406624 2.468145 0.000000 1.469349 7.423136 7.072912 6.557364 2.455997 5.112134 3.729470 2.894739 4.899217 4.300434 0.000000 2.552289 4.856894 5.786815 4.670148 2.168678 3.432889 1.093437 3.446704 2.180247 3.927889 4.019850 0.000000 2.781807 5.770781 4.828725 4.650135 2.195958 3.422099 3.464459 1.093092 3.936780 2.163748 2.591841 4.353846 0.000000 4.555116 2.432339 3.978924 2.692861 3.447715 2.172492 2.181756 3.936124 1.092828 3.447570 5.872395 2.543635 5.029105 0.000000 4.664166 3.968431 2.425536 2.682982 3.446317 2.165362 3.927655 2.185854 3.447355 1.093208 4.983026 5.020831 2.513118 4.331312 0.000000 2.133574 7.500409 6.958636 6.558602 2.781660 5.170441 4.101548 2.883825 5.134961 4.228477 1.106313 4.519200 2.390351 6.144116 4.781936 0.000000 2.133575 7.500382 6.958691 6.558584 2.781650 5.170423 4.101537 2.883811 5.134944 4.228463 1.106313 4.519196 2.390339 6.144097 4.781926 1.811975 0.000000 2.049053 8.338868 8.125507 7.545852 3.323568 6.082558 4.422712 3.963503 5.707495 5.362691 1.098843 4.469554 3.685961 6.603921 6.076915 1.804633 1.804634 0.000000 C7H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18OO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;s1;s4;s5;s5;s6s7;s6s8;s1;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 3.3679336 0.5656889 0.4858787 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= 3240 NPrTT= 16905 LenC2= 3026 LenP2D= 10916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.75D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.311983618180 -550.412210436232 -0.100226818052 -550.567680500721 -0.155470064489 -550.584020782159 -0.016340281438 -550.585040839021 -0.001020056862 -550.595381776764 -0.010340937744 -550.598010058020 -0.002628281256 -550.598132659659 -0.000122601639 -550.598143952487 -0.000011292827 -550.598148426462 -0.000004473975 -550.598148421312 0.000000005150 -550.598148557945 -0.000000136633 -550.598148507374 0.000000050571 -550.598148613912 -0.000000106538 -550.598148616289 -0.000000002377 -550.598148616506 -0.000000000217 -550.598148616521 -0.000000000015 -550.598148616526 -0.000000000005 -550.598148617 18 5.481408803982e+02 -2.429613619838e+03 7.598163604653e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078279. IVT= 66654 IEndB= 66654 NGot= 4160749568 MDV= 4130647790 LenX= 4130647790 LenY= 4130631973 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31068638. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 6.37D+02 2.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 4.98D+02 6.20D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 9.13D-01 1.74D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 8.20D-04 5.43D-03. 44 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.76D-07 7.68D-05. 11 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 2.51D-11 8.58D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 5.22D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.131 -1.159 98.149 0.008 -0.004 41.315 357.887 4.178 261.478 0.017 -0.010 59.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT337.500S 2017-04-14T22:09:15.000+02:00 -18.82518 -18.79201 -18.79178 -14.20378 -10.00117 -9.97484 -9.97158 -9.94387 -9.94101 -9.93962 -9.93448 -1.10022 -1.00201 -0.94453 -0.81790 -0.74372 -0.71482 -0.68123 -0.62334 -0.58615 -0.54265 -0.51024 -0.48092 -0.46589 -0.46138 -0.43940 -0.43030 -0.42812 -0.41003 -0.39853 -0.38780 -0.36686 -0.34518 -0.30961 -0.30826 -0.26477 -0.25665 -0.25026 -0.23087 -0.22801 -0.13063 -0.06816 -0.03999 0.01843 0.05830 0.07057 0.07938 0.09689 0.12437 0.13311 0.14101 0.14621 0.14713 0.15427 0.17615 0.18876 0.20384 0.20877 0.21766 0.25676 0.26002 0.26986 0.27412 0.30990 0.31520 0.32059 0.32743 0.33417 0.34487 0.36363 0.37485 0.38869 0.39144 0.39965 0.40372 0.42872 0.45127 0.46204 0.48868 0.53052 0.53871 0.56050 0.58071 0.59977 0.61639 0.63066 0.67844 0.68130 0.69341 0.72984 0.74039 0.76355 0.81584 0.82964 0.87470 0.88733 0.88987 0.92138 0.96746 0.99550 1.02058 1.02425 1.05394 1.09128 1.13825 1.17687 1.26141 1.30369 1.37052 1.43900 1.54249 1.74432 1.76383 22.22780 22.48794 22.50187 22.54234 22.59061 22.67665 22.74020 31.35085 41.45354 41.52813 41.56105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.249024 -0.218893 -0.220369 0.021111 0.331955 0.377579 -0.313027 -0.311133 -0.332082 -0.354603 -0.536833 0.263974 0.253207 0.288925 0.285203 0.229737 0.229736 0.254537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.249024 -0.218893 -0.220369 0.021111 0.331955 0.377579 -0.049054 -0.057925 -0.043157 -0.069400 0.177177 0.00000 2.70922066e+00 -4.11664801e-01 2.90818841e-04 1.65130652e+02 -1.15872183e+00 9.81493657e+01 7.60888789e-03 -4.43459109e-03 4.13154562e+01 -9.2214 -5.9591 -0.0013 -0.0012 -0.0009 3.8920 66.4156 79.8034 139.4334 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 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 66.3392 79.7952 139.4302 173.3057 212.0159 264.5203 303.8766 334.0210 419.3950 464.7150 496.1967 516.5528 595.2625 625.0655 665.8168 734.7696 738.3839 803.8535 818.7993 851.4745 974.9386 979.2295 987.3353 993.2542 1095.8845 1107.1816 1111.1483 1153.8491 1169.9256 1226.4836 1242.5186 1290.0537 1353.0176 1403.8928 1433.9661 1437.4038 1468.8329 1469.2995 1483.3103 1589.3184 1614.4337 2971.7342 3065.1029 3138.2149 3167.3558 3169.4422 3185.8633 3190.6858 6.0434 4.6722 4.5879 4.9842 1.1377 4.4544 5.0217 8.9073 3.0123 5.2916 3.0244 5.8772 6.6393 7.0609 4.5362 4.8133 7.6449 7.6463 1.2701 1.6626 1.3378 8.1045 1.3356 2.8770 3.0739 1.2651 1.2592 1.3473 1.3736 5.6790 3.9145 1.2843 8.4712 7.6422 1.4860 2.4950 1.0496 1.1121 2.2557 7.7666 6.5461 1.0326 1.1046 1.1002 1.0880 1.0891 1.0962 1.0974 0.0157 0.0175 0.0526 0.0882 0.0301 0.1836 0.2732 0.5855 0.3122 0.6733 0.4387 0.9240 1.3861 1.6254 1.1848 1.5311 2.4558 2.9111 0.5017 0.7102 0.7492 4.5787 0.7671 1.6723 2.1750 0.9137 0.9160 1.0568 1.1077 5.0333 3.5607 1.2593 9.1369 8.8743 1.8003 3.0372 1.3342 1.4146 2.9242 11.5586 10.0525 5.3730 6.1141 6.3837 6.4307 6.4459 6.5555 6.5822 0.3407 0.0343 11.3765 2.8245 0.1141 4.4496 0.3094 0.7042 0.0906 3.5955 9.9262 1.7365 24.9403 3.6346 23.8660 5.5463 1.8425 16.1891 5.9176 77.3982 3.0736 59.5325 0.3163 0.6701 19.0636 24.4184 0.1225 25.2914 190.7459 399.9996 167.9917 0.4599 92.3634 33.2760 1.2321 24.5634 15.9092 57.5187 38.2434 30.0112 190.8923 56.9515 38.8329 17.7884 3.8088 1.3517 2.6325 4.6908 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.41 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.02 0.16 -0.15 0.36 -0.16 0.15 0.36 0.00 0.00 0.38 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.30 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 0.13 0.00 0.00 -0.40 0.00 0.00 0.11 0.00 0.00 -0.35 0.22 0.03 0.17 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