Gaussian 09 GINC-KIMIK2034 CBGUSER 000247753 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.09049999999996 0 1 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12611.inp" -scrdir="/scratch/" chk=000247753.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 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 R21 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 11 11 11 8 20 12 21 12 5 11 16 7 9 8 10 12 8 13 10 14 15 17 18 19 1.35 1.0327 1.3745 0.9973 1.229 1.3791 1.4742 1.0135 1.4137 1.4323 1.4259 1.416 1.4398 1.3963 1.0854 1.3769 1.0842 1.0957 1.1059 1.1025 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 5 11 4 4 7 8 8 10 5 5 8 1 1 6 5 5 10 6 6 9 4 4 4 17 17 18 2 2 3 1 2 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 12 12 12 20 21 11 16 16 7 9 9 10 12 12 8 13 13 6 7 7 10 14 14 9 15 15 17 18 19 18 19 19 3 6 6 113.1427 111.5383 123.3259 120.047 116.627 118.0965 121.8979 120.0056 117.8457 119.506 122.6483 118.9153 122.2092 118.8755 122.4008 115.7923 121.8069 119.8139 120.1194 120.0668 121.6126 117.8985 120.4889 111.3566 110.1159 111.3615 107.8744 108.1239 107.8703 118.3378 114.7473 126.9149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 20 20 21 21 11 11 16 16 5 5 5 16 16 16 4 4 9 9 4 4 7 7 10 10 12 12 8 8 12 12 8 8 10 10 5 5 13 13 5 5 14 14 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 12 12 5 5 5 5 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 6 7 3 6 7 9 7 9 17 18 19 17 18 19 8 13 8 13 10 14 10 14 1 7 1 7 9 15 9 15 2 3 2 3 1 6 1 6 6 15 6 15 0.0053 -179.9976 0.0023 179.9993 -179.9968 0.007 -0.0172 179.9865 -60.3735 -179.9898 60.3958 119.6462 0.03 -119.5844 -179.9757 0.0232 0.0207 -179.9805 179.9704 -0.0403 -0.0258 179.9634 179.9854 -0.0115 -0.0107 179.9924 0.0064 -179.9949 -179.9977 0.0011 -179.987 0.0096 0.0171 -179.9863 -179.9992 -0.002 0.0019 179.9991 0.012 -179.9867 -179.9773 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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= 4095 NPrTT= 21189 LenC2= 3813 LenP2D= 13470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.86D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.01206 0.01608 0.01741 0.01795 0.01862 0.01941 0.01967 0.01974 0.02016 0.02030 0.02039 0.02105 0.02188 0.02235 0.07019 0.07393 0.08187 0.14485 0.15916 0.16000 0.16000 0.16000 0.16001 0.16003 0.16091 0.18257 0.21919 0.22064 0.22463 0.23554 0.24621 0.24982 0.25793 0.28486 0.33043 0.33050 0.33417 0.33782 0.34237 0.35105 0.35314 0.35545 0.36387 0.39694 0.40648 0.40780 0.44032 0.45120 0.45483 0.48163 0.49152 0.49422 0.51078 0.55509 0.65171 0.75125 RFO step: Lambda=-2.13244473D-06. 1 2 3 0.00127653 0.00000221 0.00000000 0.00000194 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.61064 1.93235 2.63762 1.87923 2.42717 2.62060 2.76384 1.92544 2.68998 2.71808 2.73197 2.69095 2.73837 2.65350 2.06954 2.63783 2.06563 2.06785 2.09368 2.08267 2.09371 1.88458 1.88834 2.17212 2.04925 2.06182 2.08655 2.11291 2.08373 2.06651 2.06983 2.14684 2.10487 2.11501 2.06331 2.12075 2.06408 2.09835 2.09044 2.10019 2.09255 2.12247 2.06191 2.09880 1.95191 1.90361 1.95208 1.88321 1.88735 1.88323 2.08795 2.02204 2.17320 -0.00193 3.13944 -0.00055 -3.14123 3.14038 -0.00110 -0.00057 3.14114 -1.06004 3.14159 1.05989 2.08090 -0.00065 -2.08235 3.14158 0.00019 -0.00012 -3.14152 3.14118 -0.00018 -0.00030 3.14152 3.14084 -0.00054 -0.00099 3.14083 0.00012 3.14119 -3.14123 -0.00016 3.14128 0.00065 -0.00056 -3.14118 -3.14084 0.00054 0.00056 -3.14125 0.00029 -3.14077 -3.14152 0.00060 -0.00073 -0.00008 -0.00013 -0.00005 0.00000 0.00002 0.00009 -0.00001 -0.00002 0.00004 0.00013 0.00011 0.00037 0.00019 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00046 0.00019 -0.00005 0.00013 -0.00007 -0.00003 0.00001 0.00002 -0.00011 0.00021 -0.00010 -0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00004 0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00019 0.00019 0.00011 0.00015 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00004 0.00009 0.00005 -0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00004 0.00008 0.00005 -0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00114 0.00047 -0.00005 -0.00074 -0.00004 0.00020 -0.00001 -0.00014 0.00001 -0.00027 -0.00014 0.00070 -0.00008 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00093 0.00042 -0.00006 0.00024 -0.00017 -0.00003 0.00003 0.00000 -0.00008 -0.00017 0.00025 -0.00019 0.00027 -0.00008 -0.00001 -0.00027 0.00028 0.00007 -0.00003 -0.00003 -0.00007 -0.00008 0.00015 -0.00004 -0.00013 0.00001 0.00008 0.00000 0.00009 0.00029 -0.00090 0.00058 0.00082 0.00099 0.00009 -0.00022 0.00008 0.00026 -0.00015 0.00003 0.00009 0.00010 0.00006 0.00032 0.00033 0.00029 0.00020 0.00001 0.00002 -0.00017 -0.00007 -0.00017 0.00012 0.00002 0.00051 0.00034 0.00065 0.00048 -0.00021 -0.00007 -0.00035 -0.00021 0.00061 0.00028 0.00075 0.00043 -0.00041 -0.00025 -0.00023 -0.00006 -0.00002 -0.00016 0.00008 -0.00007 -0.00100 0.00095 -0.00058 -0.00003 0.00050 0.00009 0.00003 -0.00002 0.00010 0.00004 0.00038 0.00037 0.00002 0.00047 -0.00009 -0.00007 -0.00002 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00071 -0.00016 0.00049 -0.00033 -0.00008 0.00004 0.00004 -0.00021 0.00062 -0.00041 0.00009 -0.00019 0.00010 -0.00003 0.00015 -0.00013 -0.00006 -0.00014 0.00020 0.00027 -0.00012 -0.00015 -0.00007 0.00022 -0.00018 0.00003 0.00003 -0.00003 0.00000 0.00026 -0.00026 0.00117 0.00172 0.00133 -0.00150 -0.00025 -0.00024 0.00029 0.00030 -0.00009 -0.00023 -0.00022 -0.00064 -0.00078 -0.00077 -0.00002 -0.00030 -0.00003 -0.00031 0.00011 -0.00001 0.00012 0.00000 0.00110 0.00055 0.00144 0.00088 -0.00046 -0.00002 -0.00081 -0.00036 0.00227 -0.00071 0.00262 -0.00037 -0.00084 -0.00030 -0.00058 -0.00004 0.00013 -0.00032 0.00026 -0.00020 -0.00093 -0.00019 -0.00011 -0.00008 -0.00024 0.00004 0.00023 -0.00003 -0.00004 0.00005 0.00011 0.00022 0.00072 0.00039 -0.00005 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00093 0.00113 -0.00023 0.00073 -0.00050 -0.00011 0.00007 0.00003 -0.00029 0.00045 -0.00016 -0.00010 0.00008 0.00002 -0.00004 -0.00011 0.00015 0.00000 -0.00018 0.00017 0.00020 -0.00020 -0.00001 -0.00011 0.00009 -0.00017 0.00011 0.00003 0.00007 0.00031 -0.00063 0.00032 0.00199 0.00270 0.00142 -0.00172 -0.00018 0.00002 0.00014 0.00034 0.00000 -0.00013 -0.00016 -0.00032 -0.00045 -0.00048 0.00018 -0.00028 -0.00002 -0.00048 0.00004 -0.00018 0.00024 0.00002 0.00161 0.00089 0.00208 0.00136 -0.00067 -0.00008 -0.00117 -0.00057 0.00288 -0.00043 0.00337 0.00006 -0.00126 -0.00055 -0.00081 -0.00010 0.00012 -0.00049 0.00034 -0.00027 2.60972 1.93216 2.63751 1.87916 2.42693 2.62065 2.76407 1.92541 2.68994 2.71813 2.73207 2.69118 2.73909 2.65389 2.06949 2.63776 2.06561 2.06784 2.09367 2.08268 2.09368 1.88365 1.88947 2.17189 2.04998 2.06131 2.08644 2.11298 2.08376 2.06622 2.07028 2.14668 2.10477 2.11510 2.06332 2.12071 2.06397 2.09850 2.09045 2.10002 2.09272 2.12267 2.06172 2.09880 1.95180 1.90369 1.95191 1.88332 1.88738 1.88330 2.08825 2.02141 2.17352 0.00006 -3.14104 0.00087 3.14024 3.14020 -0.00108 -0.00042 3.14148 -1.06003 3.14146 1.05973 2.08059 -0.00110 -2.08283 -3.14143 -0.00010 -0.00014 3.14119 3.14123 -0.00036 -0.00006 3.14154 -3.14074 0.00035 0.00110 -3.14100 -0.00055 3.14111 3.14079 -0.00074 -3.13903 0.00022 0.00281 -3.14112 3.14109 -0.00001 -0.00025 -3.14135 0.00041 -3.14125 -3.14119 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000728 0.000116 0.006743 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.235666e-06 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 R21 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 11 11 11 8 20 12 21 12 5 11 16 7 9 8 10 12 8 13 10 14 15 17 18 19 1.3815 1.0226 1.3958 0.9944 1.2844 1.3868 1.4626 1.0189 1.4235 1.4383 1.4457 1.424 1.4491 1.4042 1.0952 1.3959 1.0931 1.0943 1.1079 1.1021 1.1079 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 12 5 5 11 4 4 7 8 8 10 5 5 8 1 1 6 5 5 10 6 6 9 4 4 4 17 17 18 2 2 3 1 2 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 12 12 12 20 21 11 16 16 7 9 9 10 12 12 8 13 13 6 7 7 10 14 14 9 15 15 17 18 19 18 19 19 3 6 6 107.9787 108.1939 124.4534 117.4133 118.1333 119.5504 121.0609 119.3887 118.4023 118.5927 123.005 120.6 121.1812 118.2187 121.5101 118.2631 120.2268 119.7736 120.3322 119.8942 121.6085 118.1389 120.2525 111.8362 109.0685 111.8459 107.8998 108.1374 107.9013 119.6305 115.8542 124.5153 -DE/DX = -0.0005|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 20 20 21 21 11 11 16 16 5 5 5 16 16 16 4 4 9 9 4 4 7 7 10 10 12 12 8 8 12 12 8 8 10 10 5 5 13 13 5 5 14 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 8 8 12 12 5 5 5 5 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 6 7 3 6 7 9 7 9 17 18 19 17 18 19 8 13 8 13 10 14 10 14 1 7 1 7 9 15 9 15 2 3 2 3 1 6 1 6 6 15 6 -0.1108 -180.1232 -0.0317 180.0209 179.9305 -0.063 -0.0324 179.9741 -60.7357 179.9998 60.7273 119.227 -0.0375 -119.31 -180.0006 0.0108 -0.007 180.0044 179.9766 -0.0105 -0.0169 179.996 -180.0434 -0.0307 -0.0566 -180.044 0.0068 179.9768 180.0207 -0.0093 -180.0181 0.0374 -0.0319 -179.9765 180.0431 0.0309 0.0321 -179.9801 0.0168 -179.9526 -179.9961 -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 = 0.0001|-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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.228124 0.000000 2.671774 2.236751 0.000000 4.721462 6.380400 6.437507 0.000000 3.623676 5.026196 5.087354 1.379087 0.000000 2.432824 2.370431 2.389338 4.210350 2.831515 0.000000 2.326484 4.836554 4.286976 2.395136 1.413669 2.466123 0.000000 1.349978 3.685200 2.891798 3.666901 2.420132 1.425922 1.396322 0.000000 4.154077 4.156551 4.824120 2.457828 1.432315 2.438217 2.464781 2.805150 0.000000 3.690635 2.779616 3.658459 3.700445 2.430756 1.415973 2.824013 2.434012 1.376937 0.000000 6.090909 7.101707 7.532754 1.474222 2.511805 5.184847 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13223 0.85952 0.94156 0.89081 1.06112 1.14761 1.27031 0.24818 0.36962 0.50585 1.13228 0.85947 0.94716 0.88079 1.06935 1.12370 1.27806 0.29003 0.34293 0.51856 1.13240 0.85932 0.96089 0.85489 1.18530 1.16554 1.07350 0.34097 0.33669 0.40356 1.15905 0.83129 0.81204 0.72697 0.94860 0.96651 1.21296 0.11015 0.16017 0.48889 1.17445 0.81407 0.77439 0.29097 0.84250 0.95476 0.76439 -0.07916 -0.25587 0.18130 1.17413 0.81404 0.74041 0.41436 0.88490 0.91009 0.89208 -0.02788 -0.14817 0.27567 1.17420 0.81414 0.73853 0.54079 0.90098 0.92294 0.85669 0.20276 0.15370 0.27659 1.17444 0.81384 0.77937 0.30125 0.91716 0.84560 0.77905 -0.00440 0.00767 0.17918 1.17424 0.81414 0.74252 0.51858 0.93215 0.90204 0.83208 0.08178 0.10902 0.28274 1.17439 0.81395 0.75373 0.57111 0.93533 0.94716 0.73096 0.02141 0.14812 0.21683 1.17425 0.81444 0.73250 0.69810 0.86612 0.86558 0.95430 0.16628 0.15015 0.21474 1.17452 0.81386 0.80501 0.16455 0.94310 0.79527 0.75521 0.13973 0.08323 0.16923 0.51363 0.23338 0.52022 0.23532 0.51186 0.22089 0.49937 0.19534 0.51133 0.25202 0.51201 0.26210 0.51134 0.25203 0.43784 0.16760 0.46909 0.14743 4.0276 -1.6611 0.3227 4.3686 -49.6426 -68.8641 -73.2802 7.1432 0.5352 0.0031 14.2864 -4.9351 -9.3513 7.1432 0.5352 0.0031 35.2987 -5.9038 -0.2787 2.2165 -18.5941 4.5856 -10.9849 0.7218 1.1932 -2.0432 -1922.2411 -652.9828 -89.0971 164.6761 -45.0394 27.3789 22.7546 -54.8695 23.2215 -407.2295 -419.1165 -128.4988 7.4292 -16.0505 -3.5366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255501 0.000000 2.595668 2.317444 0.000000 4.819200 6.457233 6.477997 0.000000 3.702481 5.097643 5.121047 1.386764 0.000000 2.467031 2.410818 2.420487 4.243396 2.856678 0.000000 2.391096 4.881709 4.279713 2.428279 1.423479 2.470957 0.000000 1.381494 3.733413 2.876495 3.714437 2.456204 1.445695 1.404170 0.000000 4.225654 4.229969 4.881261 2.459720 1.438346 2.461666 2.470756 2.844453 0.000000 3.741806 2.834094 3.713651 3.723335 2.451798 1.423990 2.830195 2.464999 1.395878 0.000000 6.180728 7.185435 7.583288 1.462560 2.521323 5.218821 3.805142 4.976438 2.956413 4.351827 0.000000 2.862796 1.395770 1.284406 5.691608 4.305107 1.449083 3.778693 2.488988 3.801569 2.524994 6.647038 0.000000 2.588445 5.841797 4.918835 2.687966 2.199982 3.453088 1.095155 2.150653 3.473780 3.925174 4.150421 4.638654 0.000000 5.318715 4.869294 5.839778 2.716889 2.202651 3.447790 3.463959 3.937538 1.093085 2.159685 2.625047 4.682387 4.385735 0.000000 4.626063 2.473506 4.023393 4.618983 3.448990 2.166769 3.924317 3.450687 2.164479 1.094257 5.010781 2.740841 5.019176 2.491972 0.000000 4.860396 7.123397 6.843184 1.018902 2.064548 4.793146 2.579607 3.978132 3.363717 4.514441 2.140696 6.212694 2.398427 3.727037 5.484164 0.000000 6.499693 7.095442 7.688073 2.138228 2.878689 5.306951 4.206834 5.244614 2.977430 4.312188 1.107928 6.683444 4.672211 2.451449 4.836624 2.883381 0.000000 6.912098 8.250476 8.521356 2.099266 3.401776 6.205259 4.523491 5.806585 4.031508 5.422041 1.102102 7.647798 4.638136 3.721889 6.109820 2.307495 1.786819 0.000000 6.500406 7.095572 7.688772 2.138361 2.878796 5.307250 4.207611 5.245250 2.976635 4.311867 1.107943 6.683962 4.673328 2.449499 4.836210 2.883906 1.794238 1.786848 0.000000 1.022555 3.668553 1.680963 5.637195 4.411612 2.466442 3.234280 1.956071 4.659153 3.878911 6.930303 2.300665 3.582962 5.734265 4.580806 5.781048 7.176805 7.736003 7.176907 0.000000 4.708901 0.994447 2.347575 7.397322 6.024715 3.244086 5.685637 4.435953 5.214584 3.819645 8.167288 1.950352 6.582431 5.863104 3.448037 8.022601 8.080002 9.226002 8.080242 3.950517 0.000000 2.0917138 0.5344737 0.4268659 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= 135 135 135 135 135 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= 4095 NPrTT= 21189 LenC2= 3808 LenP2D= 13422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.09D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.730749450698 -589.760727029095 -0.029977578397 -589.909919898756 -0.149192869661 -589.889909051175 0.020010847581 -589.963892422370 -0.073983371195 -589.968661651849 -0.004769229478 -589.968920188255 -0.000258536406 -589.968981223520 -0.000061035265 -589.968990628530 -0.000009405010 -589.968992023529 -0.000001395000 -589.968991875700 0.000000147829 -589.968992235706 -0.000000360006 -589.968992288450 -0.000000052743 -589.968992306020 -0.000000017570 -589.968992306786 -0.000000000766 -589.968992306834 -0.000000000049 -589.968992306839 -0.000000000004 -589.968992306843 -0.000000000004 -589.968992307 18 5.876834956057e+02 -2.737768402459e+03 8.813406323123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58457814e+00 -6.53523292e-01 1.26952883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.034665159 0.025574750 -0.003650729 -0.003341525 -0.028989381 0.002130235 -0.042437436 0.060566507 -0.006819116 0.016259600 -0.014392488 0.001890811 0.004367917 0.007308241 -0.000385424 0.004969514 -0.004560574 0.000603721 -0.000812159 -0.009516053 0.000719281 0.004296508 -0.002869891 0.000410419 0.013222292 0.001993525 0.000454232 -0.013025419 -0.008754283 0.000061117 -0.003752836 0.003079891 -0.000392602 0.028939485 -0.035706735 0.004201441 0.001934297 0.005258695 -0.000307570 0.003825072 -0.004614467 0.000550583 0.000658986 0.001025541 -0.000033561 -0.002546043 0.005138210 -0.000519253 0.000142918 -0.000733231 0.001025930 -0.001083159 0.001500170 -0.000164225 0.000247064 -0.000920782 -0.000893400 0.017871727 -0.004986922 0.001248466 0.004928357 0.004599276 -0.000130356 0.060566507 0.013820072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.977332007617 -589.977519200322 -0.000187192705 -589.977500681857 0.000018518465 -589.977523595426 -0.000022913569 -589.977542844003 -0.000019248578 -589.977540244647 0.000002599357 -589.977543305070 -0.000003060424 -589.977543315408 -0.000000010337 -589.977543354719 -0.000000039311 -589.977543355683 -0.000000000964 -589.977543355743 -0.000000000059 -589.977543355768 -0.000000000025 -589.977543355779 -0.000000000011 -589.977543356 13 5.872359757597e+02 -2.725208272228e+03 8.752616624609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 V V V V V V V V V V -18.809016 -18.771793 -18.764616 -14.033352 -10.034727 -9.974572 -9.965304 -9.944206 -9.917207 -9.916858 -9.905437 -9.900490 -1.014446 -0.961647 -0.925309 -0.872706 -0.774485 -0.704856 -0.678205 -0.648963 -0.592839 -0.565140 -0.543427 -0.502440 -0.480971 -0.454985 -0.438567 -0.421504 -0.409283 -0.402493 -0.398027 -0.384636 -0.369225 -0.362588 -0.350646 -0.337641 -0.331402 -0.308575 -0.295487 -0.272031 -0.263520 -0.234805 -0.199231 -0.186021 -0.076701 -0.029088 0.014944 0.041598 0.043698 0.078295 0.091403 0.110156 0.115841 0.118609 0.140799 0.151629 0.161174 0.164127 0.181738 0.186931 0.196676 0.213404 0.224185 0.238567 0.255242 0.258871 0.264429 0.289675 0.303111 0.304140 0.307761 0.334849 0.341140 0.361460 0.370073 0.380014 0.386746 0.398286 0.400185 0.401185 0.420120 0.424779 0.431056 0.437276 0.471241 0.491869 0.499914 0.513066 0.541701 0.565275 0.579282 0.600385 0.615960 0.634042 0.652819 0.690539 0.696655 0.717583 0.738158 0.763834 0.784823 0.798319 0.826965 0.834175 0.875501 0.914831 0.943588 0.957114 0.981159 0.993325 1.002989 1.038184 1.040576 1.051322 1.070782 1.088632 1.115702 1.162262 1.194092 1.273795 1.325403 1.434436 1.480148 1.581588 1.721549 1.761872 22.240620 22.489371 22.526790 22.558761 22.576163 22.668136 22.718872 22.773538 31.508991 41.463787 41.544323 41.551837 29.116225 29.116130 29.117653 22.046666 15.957086 15.956471 15.957601 15.958352 15.953920 15.953720 15.954684 15.953518 2.481193 2.540573 2.855669 1.859114 1.609372 1.662045 1.720146 1.583489 1.741220 1.601107 1.744739 1.525104 1.476334 1.612205 1.662992 2.220057 1.030260 1.521436 1.433992 1.462303 1.244045 1.601688 1.366682 1.931338 1.965786 1.493792 2.030833 2.384187 1.385083 2.539128 1.696431 1.593621 1.975433 1.616748 1.925098 1.572138 1.246162 1.378309 1.478013 1.406215 1.386006 1.977724 1.992544 1.633654 1.549538 1.079600 2.023317 2.107444 1.417739 1.327651 1.206291 1.446968 1.913736 1.233316 2.117432 1.428029 1.908855 1.364785 1.899665 1.374881 1.646773 2.418889 1.730988 2.168849 1.506215 1.820915 1.767389 1.545269 2.106192 2.649692 1.482019 2.381050 2.626939 2.187181 2.037356 1.548983 2.353270 2.397611 2.149315 2.652881 2.975992 2.217180 2.657466 2.639741 2.612152 2.397823 2.629668 2.401660 2.617084 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85945 0.94627 0.89884 1.06240 1.13462 1.26320 0.23717 0.37532 0.50885 1.13234 0.85940 0.95200 0.89119 1.06105 1.11100 1.27867 0.27963 0.35123 0.51662 1.13249 0.85926 0.96266 0.88219 1.18344 1.12306 1.08040 0.37615 0.32523 0.42454 1.15905 0.83129 0.81227 0.72664 0.94714 0.96838 1.21024 0.11177 0.15790 0.48647 1.17447 0.81408 0.77364 0.30286 0.83941 0.94929 0.76223 -0.07987 -0.23987 0.18292 1.17418 0.81406 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0.385156 0.00000 1.76471836e+00 -8.08642302e-01 1.46501743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4855 -2.0554 0.3724 4.9480 -49.6901 -70.2200 -73.6290 8.0705 0.4894 0.1192 14.8229 -5.7069 -9.1160 8.0705 0.4894 0.1192 39.6896 -8.9026 -0.0613 7.8036 -21.1147 4.8623 -9.9395 0.3642 1.6338 -2.4828 -1949.8639 -670.6453 -90.0199 175.1551 -45.7324 36.3380 24.0845 -56.5122 23.8627 -428.7074 -427.8803 -130.4465 8.6534 -17.3175 -1.2342 0 -589.9775434 4.033E-9 1.443E-4 11.0204707,-4.2429771,-6.7774935,6.0002129,0.3638374,0.0885906 C01 [X(C8H9N1O3)] 1.7647184 -0.8086423 0.1465017 @ 0.000424364 -0.000279992 -0.000013788 -0.000007111 0.000230563 0.000033732 -0.000055101 -0.000054652 -0.000041518 -0.000156757 0.000180341 -0.000036833 -0.000025898 -0.000061928 0.000003393 0.000076945 0.000005322 0.000034538 0.000234969 0.000087363 0.000001688 -0.000566262 0.000474015 -0.000084671 -0.000067327 -0.000082841 0.000004630 0.000131986 -0.000020471 0.000033322 0.000099439 -0.000074851 0.000019761 -0.000349034 -0.000082962 -0.000141973 -0.000002823 -0.000011633 0.000000041 0.000022573 0.000016870 -0.000004936 -0.000017918 0.000004004 -0.000009975 0.000095777 -0.000046774 0.000025685 -0.000011547 -0.000001819 0.000000434 -0.000003504 -0.000001561 -0.000004008 -0.000013786 0.000005295 0.000002251 0.000147258 -0.000186932 0.000166526 0.000043757 -0.000097356 0.000011703 158.09049999999996 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000247753 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13074.inp" -scrdir="/scratch/" chk=000247753-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 000247753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 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| 0.000589 0.000146 0.004335 0.001324 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.058730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.7330874896 138 324 138 44 44 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 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255501 0.000000 2.595668 2.317444 0.000000 4.819200 6.457233 6.477997 0.000000 3.702481 5.097643 5.121047 1.386764 0.000000 2.467032 2.410818 2.420486 4.243396 2.856679 0.000000 2.391096 4.881709 4.279714 2.428280 1.423478 2.470958 0.000000 1.381494 3.733413 2.876495 3.714437 2.456204 1.445695 1.404170 0.000000 4.225654 4.229969 4.881260 2.459720 1.438346 2.461666 2.470756 2.844453 0.000000 3.741805 2.834094 3.713650 3.723335 2.451797 1.423990 2.830195 2.464998 1.395878 0.000000 6.180728 7.185435 7.583288 1.462560 2.521324 5.218821 3.805142 4.976439 2.956414 4.351827 0.000000 2.862796 1.395771 1.284406 5.691608 4.305106 1.449082 3.778693 2.488988 3.801569 2.524994 6.647038 0.000000 2.588445 5.841797 4.918835 2.687965 2.199981 3.453089 1.095155 2.150653 3.473779 3.925173 4.150420 4.638654 0.000000 5.318715 4.869294 5.839778 2.716889 2.202652 3.447790 3.463960 3.937539 1.093085 2.159685 2.625047 4.682387 4.385735 0.000000 4.626063 2.473507 4.023394 4.618983 3.448990 2.166768 3.924317 3.450688 2.164478 1.094257 5.010781 2.740841 5.019176 2.491972 0.000000 4.860397 7.123397 6.843184 1.018901 2.064548 4.793147 2.579607 3.978132 3.363717 4.514441 2.140695 6.212694 2.398426 3.727037 5.484163 0.000000 6.499694 7.095442 7.688073 2.138229 2.878690 5.306951 4.206834 5.244615 2.977431 4.312189 1.107928 6.683444 4.672211 2.451449 4.836624 2.883381 0.000000 6.912097 8.250475 8.521356 2.099265 3.401776 6.205259 4.523491 5.806585 4.031508 5.422041 1.102102 7.647798 4.638135 3.721889 6.109819 2.307494 1.786818 0.000000 6.500406 7.095572 7.688771 2.138361 2.878796 5.307250 4.207612 5.245250 2.976635 4.311867 1.107943 6.683962 4.673328 2.449499 4.836209 2.883906 1.794238 1.786848 0.000000 1.022555 3.668552 1.680963 5.637195 4.411612 2.466442 3.234280 1.956070 4.659152 3.878910 6.930304 2.300664 3.582963 5.734265 4.580805 5.781049 7.176805 7.736003 7.176907 0.000000 4.708901 0.994447 2.347575 7.397322 6.024714 3.244085 5.685638 4.435953 5.214583 3.819645 8.167288 1.950352 6.582431 5.863104 3.448037 8.022601 8.080003 9.226002 8.080241 3.950516 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,7,5,6,8,12,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;;s5;s1s6s7;s5;s6s9;s4;s2s3s6;s7;s9;s10;s4;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0917137 0.5344737 0.4268659 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= 4095 NPrTT= 21189 LenC2= 3808 LenP2D= 13422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.09D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.743381014508 -589.822976143686 -0.079595129178 -589.891931076092 -0.068954932406 -589.282895165435 0.609035910657 -589.914819527423 -0.631924361988 -589.975071188960 -0.060251661536 -589.977192738098 -0.002121549138 -589.977543320856 -0.000350582758 -589.977564615953 -0.000021295097 -589.977578351595 -0.000013735641 -589.977538081767 0.000040269828 -589.977537712737 0.000000369030 -589.977538289842 -0.000000577106 -589.977538307405 -0.000000017563 -589.977538316853 -0.000000009448 -589.977538316996 -0.000000000143 -589.977538317011 -0.000000000015 -589.977538317019 -0.000000000008 -589.977538317 18 5.872359592800e+02 -2.725208262195e+03 8.752616771086e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 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= 6.27D-15 1.52D-09 XBig12= 6.99D+02 2.34D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.76D+02 2.98D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 1.04D+00 1.39D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 6.24D-04 2.88D-03. 49 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 9.88D-08 3.75D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 6.26D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.51D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.252 0.345 107.796 -0.006 0.008 47.709 414.811 -12.408 229.099 -0.039 0.032 69.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677.200S 2018-01-28T12:47:32.000+01:00 -18.80902 -18.77179 -18.76462 -14.03335 -10.03472 -9.97457 -9.96531 -9.94421 -9.91721 -9.91686 -9.90544 -9.90049 -1.01445 -0.96165 -0.92531 -0.87270 -0.77448 -0.70486 -0.67821 -0.64896 -0.59284 -0.56514 -0.54343 -0.50244 -0.48097 -0.45498 -0.43857 -0.42150 -0.40928 -0.40249 -0.39803 -0.38464 -0.36923 -0.36259 -0.35065 -0.33764 -0.33140 -0.30857 -0.29549 -0.27203 -0.26352 -0.23480 -0.19923 -0.18602 -0.07670 -0.02909 0.01494 0.04160 0.04369 0.07829 0.09140 0.11016 0.11584 0.11861 0.14080 0.15162 0.16117 0.16413 0.18174 0.18693 0.19667 0.21340 0.22419 0.23857 0.25522 0.25886 0.26443 0.28968 0.30310 0.30411 0.30776 0.33486 0.34112 0.36145 0.37008 0.38001 0.38676 0.39828 0.40020 0.40118 0.42012 0.42478 0.43105 0.43727 0.47124 0.49187 0.49991 0.51308 0.54170 0.56528 0.57927 0.60039 0.61596 0.63406 0.65282 0.69054 0.69666 0.71758 0.73816 0.76385 0.78481 0.79832 0.82696 0.83418 0.87550 0.91482 0.94359 0.95711 0.98115 0.99331 1.00295 1.03818 1.04059 1.05131 1.07077 1.08860 1.11571 1.16227 1.19409 1.27379 1.32537 1.43443 1.48016 1.58159 1.72156 1.76187 22.24062 22.48937 22.52679 22.55876 22.57616 22.66814 22.71887 22.77354 31.50899 41.46379 41.54432 41.55184 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 O N C C C C C C C C H H H H H H H H H -0.418414 -0.433156 -0.349399 -0.411143 0.520870 0.101596 -0.554274 0.194154 -0.378110 -0.324109 -0.633525 0.160197 0.244542 0.239728 0.264389 0.307198 0.236542 0.226130 0.236495 0.385132 0.385157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.033282 -0.047999 -0.349399 -0.103945 0.520870 0.101596 -0.309731 0.194154 -0.138383 -0.059720 0.065642 0.160197 0.00000 1.77435088e+00 -8.00810279e-01 -9.97880144e-04 1.92251735e+02 3.45005837e-01 1.07795910e+02 -6.14509892e-03 7.77638416e-03 4.77093798e+01 -9.9226 -5.4889 -0.0011 -0.0003 0.0003 7.6392 74.7973 104.5495 130.6715 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 74.7917 104.5469 130.6554 159.3808 166.7509 238.1275 253.9145 275.5881 333.2489 372.8603 433.7646 449.4830 459.8360 534.2481 556.9663 559.8615 608.6828 630.6675 678.4364 708.2737 733.5909 742.5414 808.5147 848.1867 860.5127 929.4001 966.8190 1013.3357 1064.2506 1118.6932 1120.7759 1161.0509 1189.7176 1212.6170 1234.6945 1310.5088 1350.6177 1361.1329 1410.2288 1447.2683 1464.9516 1468.8216 1483.3348 1498.9440 1519.5036 1574.3011 1597.4435 1666.5801 2957.1978 2994.5794 3025.3295 3098.8121 3151.0821 3155.3775 3177.3097 3532.9530 3581.5468 3.9062 4.1614 4.7117 1.1815 4.1754 5.3887 4.3658 4.0229 7.3298 5.3414 1.5336 8.5043 1.7522 5.0991 1.1856 6.1906 4.1277 5.4726 3.0229 4.5197 6.0401 3.1598 1.5993 1.6504 1.1770 3.8019 1.3305 5.2770 2.1429 1.5863 1.2789 1.6387 1.5667 2.1891 1.6047 1.8357 2.1634 3.6577 4.1162 1.2269 2.0394 1.0412 2.3355 1.2671 2.7945 3.6668 4.6467 4.9479 1.0371 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