Gaussian 09 GINC-KIMIK2029 CBGUSER 000223584 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.08989999999994 0 1 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19467.inp" -scrdir="/scratch/" chk=000223584.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 000223584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 R19 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 8 11 11 5 5 12 7 8 9 10 11 14 15 13 17 12 16 13 18 1.4666 1.4104 1.1951 1.2193 1.2177 1.4818 1.4171 1.5026 1.3873 1.384 1.4875 1.1053 1.1053 1.4026 1.0897 1.4111 1.098 1.4043 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 7 7 8 6 6 10 1 1 1 6 6 14 6 6 13 7 7 12 1 1 2 5 5 10 9 9 12 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 4 12 12 8 9 9 10 11 11 6 14 15 14 15 15 13 17 17 12 16 16 2 7 7 10 13 13 12 18 18 110.6824 125.3907 117.2134 117.3959 108.4022 121.2543 130.3435 121.5593 108.6329 129.8078 105.0894 105.704 105.7026 114.3977 114.3875 110.6141 117.9943 121.5859 120.4198 116.8235 122.2046 120.9719 119.0113 107.1931 133.7956 118.9433 119.0151 122.0416 120.3269 120.3512 119.3219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 11 11 11 8 8 3 3 4 4 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 17 17 7 7 16 16 5 5 10 10 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 11 11 12 12 12 12 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 6 14 15 2 7 10 13 10 13 10 11 10 11 1 14 15 1 14 15 13 17 13 17 12 16 12 16 1 2 1 2 12 18 12 18 5 13 5 13 9 18 9 18 0.0097 -121.3369 121.3439 -179.9586 -0.0246 -179.9966 0.0017 -0.0022 179.9961 179.9855 -0.0247 -0.0081 179.9817 0.0098 115.4847 -115.458 -179.9973 -64.5225 64.5349 0.0047 -179.9991 -179.9873 0.0088 0.0055 179.9952 -179.9819 0.0078 0.0307 179.9508 -179.9807 -0.0605 0.0008 179.9961 -179.9954 -0.0001 179.9983 0.0001 0.0085 -179.9898 179.9985 0.0031 -0.0032 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 3916 NPrTT= 20791 LenC2= 3626 LenP2D= 13082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.45D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.00934 0.01326 0.01479 0.01632 0.01745 0.02008 0.02043 0.02132 0.02160 0.02168 0.04490 0.05754 0.07113 0.09699 0.11160 0.11249 0.12214 0.15996 0.16011 0.16779 0.22464 0.22572 0.24275 0.24740 0.25000 0.25001 0.25181 0.26842 0.29303 0.31055 0.32915 0.33108 0.33245 0.33816 0.33919 0.34847 0.37056 0.38851 0.41692 0.42415 0.44232 0.44553 0.46861 0.48161 0.64216 0.96076 1.04577 RFO step: Lambda=-2.89043545D-06. 1 2 3 0.00105440 0.00000367 0.00000000 0.00000396 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D43 2.81161 2.71025 2.34005 2.43816 2.43511 2.81404 2.66913 2.86152 2.66133 2.65573 2.81774 2.08730 2.08732 2.66673 2.06797 2.66409 2.06596 2.67809 2.06603 1.92124 2.17138 2.05613 2.05568 1.89178 2.10790 2.28351 2.13180 1.91597 2.23541 1.83305 1.88129 1.88124 1.97722 1.97688 1.90799 2.06522 2.12053 2.09744 2.02865 2.13577 2.11876 2.13645 1.86272 2.28395 2.07168 2.06722 2.14428 2.08852 2.12306 2.07161 0.00294 -2.11004 2.11550 -3.13521 -0.00434 -3.14147 -0.00008 -0.00005 3.14134 3.13985 -0.00235 -0.00094 3.14005 -0.00029 2.04842 -2.04876 3.14039 -1.09408 1.09192 0.00039 3.14145 -3.14020 0.00087 0.00085 3.14158 -3.14002 0.00071 0.00417 3.13379 -3.13808 -0.00845 0.00018 3.14143 -3.14089 0.00035 3.14112 -0.00026 0.00038 -3.14100 3.14156 0.00030 -0.00025 -3.14150 0.00014 0.00011 0.00018 0.00004 0.00007 0.00017 0.00001 0.00010 0.00007 -0.00005 0.00019 0.00000 -0.00003 0.00005 0.00004 0.00001 0.00004 0.00000 0.00000 -0.00005 0.00007 -0.00006 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00006 0.00000 -0.00008 0.00004 -0.00003 0.00003 0.00001 -0.00004 0.00008 -0.00001 -0.00006 0.00013 0.00002 -0.00014 -0.00001 0.00006 -0.00005 0.00000 -0.00002 0.00003 -0.00012 -0.00006 -0.00006 -0.00028 0.00020 -0.00001 0.00000 0.00000 0.00001 0.00012 0.00015 0.00007 0.00010 -0.00002 0.00002 -0.00006 0.00003 0.00007 -0.00001 -0.00003 0.00000 -0.00008 -0.00005 -0.00007 -0.00001 -0.00010 -0.00004 -0.00022 0.00032 -0.00019 0.00035 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00063 0.00020 0.00001 -0.00035 -0.00037 0.00145 0.00014 -0.00008 -0.00016 0.00004 -0.00045 0.00014 0.00012 0.00008 -0.00004 -0.00030 -0.00001 -0.00026 -0.00004 0.00036 0.00044 -0.00018 -0.00027 0.00013 0.00009 -0.00021 0.00016 -0.00004 -0.00012 -0.00024 -0.00018 -0.00013 0.00003 0.00032 0.00014 -0.00011 0.00012 -0.00001 -0.00058 0.00041 0.00017 0.00013 -0.00021 0.00011 -0.00043 -0.00029 0.00073 -0.00028 -0.00011 0.00039 -0.00252 -0.00234 -0.00234 -0.00547 0.00372 0.00034 0.00057 -0.00039 -0.00016 0.00149 0.00202 0.00081 0.00134 0.00025 -0.00010 0.00039 0.00102 0.00068 0.00116 -0.00034 0.00012 -0.00120 -0.00074 -0.00072 0.00002 -0.00135 -0.00061 -0.00358 0.00669 -0.00301 0.00725 -0.00016 0.00015 -0.00061 -0.00030 0.00044 0.00020 -0.00029 -0.00052 0.00000 -0.00031 0.00023 -0.00007 0.00093 0.00000 0.00017 0.00048 0.00052 -0.00132 -0.00022 0.00035 0.00032 -0.00007 0.00081 -0.00018 -0.00018 -0.00002 0.00013 0.00025 0.00008 0.00027 0.00004 -0.00067 -0.00027 -0.00001 0.00028 -0.00016 -0.00019 0.00035 -0.00015 -0.00001 0.00016 0.00044 0.00047 0.00049 -0.00038 -0.00033 -0.00054 0.00021 -0.00007 -0.00014 0.00069 -0.00037 -0.00031 0.00015 0.00040 -0.00054 0.00039 0.00037 -0.00075 0.00020 0.00009 -0.00028 -0.00042 -0.00044 -0.00032 -0.00090 0.00061 -0.00038 -0.00046 0.00043 0.00035 0.00024 0.00032 0.00012 0.00020 0.00005 0.00069 -0.00064 0.00018 0.00083 -0.00050 -0.00004 0.00003 -0.00019 -0.00013 -0.00014 0.00000 -0.00024 -0.00010 -0.00058 0.00112 -0.00049 0.00121 -0.00001 0.00002 -0.00008 -0.00005 0.00000 0.00009 -0.00013 -0.00005 0.00007 0.00004 -0.00002 -0.00004 0.00030 0.00019 0.00018 0.00013 0.00016 0.00013 -0.00008 0.00026 0.00015 -0.00003 0.00036 -0.00004 -0.00006 0.00006 0.00009 -0.00005 0.00007 0.00001 0.00000 -0.00031 0.00018 -0.00019 0.00001 -0.00003 -0.00010 0.00013 0.00001 -0.00004 0.00004 0.00020 0.00030 0.00035 -0.00035 -0.00001 -0.00040 0.00009 0.00005 -0.00015 0.00011 0.00004 -0.00014 0.00028 0.00020 -0.00042 -0.00005 0.00007 -0.00003 -0.00008 -0.00002 0.00010 -0.00294 -0.00278 -0.00266 -0.00638 0.00433 -0.00004 0.00011 0.00003 0.00018 0.00174 0.00235 0.00093 0.00154 0.00030 0.00059 -0.00025 0.00121 0.00151 0.00066 -0.00038 0.00014 -0.00139 -0.00087 -0.00086 0.00001 -0.00158 -0.00071 -0.00416 0.00780 -0.00351 0.00845 -0.00017 0.00017 -0.00069 -0.00035 0.00044 0.00029 -0.00042 -0.00057 0.00006 -0.00026 0.00022 -0.00011 2.81191 2.71045 2.34023 2.43829 2.43527 2.81417 2.66905 2.86178 2.66148 2.65570 2.81810 2.08726 2.08726 2.66678 2.06806 2.66404 2.06603 2.67811 2.06604 1.92093 2.17155 2.05594 2.05570 1.89174 2.10780 2.28364 2.13180 1.91593 2.23545 1.83325 1.88159 1.88159 1.97687 1.97687 1.90759 2.06531 2.12058 2.09729 2.02876 2.13581 2.11861 2.13673 1.86292 2.28353 2.07163 2.06730 2.14426 2.08844 2.12304 2.07171 0.00000 -2.11283 2.11284 -3.14159 0.00000 -3.14151 0.00003 -0.00002 3.14152 3.14159 0.00000 -0.00001 3.14159 0.00000 2.04901 -2.04902 -3.14159 -1.09258 1.09258 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 3.14156 0.00003 -0.00004 -3.14157 -3.14157 0.00004 -0.00003 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000092 0.006946 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.124270e-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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 8 11 11 5 5 12 7 8 9 10 11 14 15 13 17 12 16 13 18 1.4878 1.4342 1.2383 1.2902 1.2886 1.4891 1.4124 1.5143 1.4083 1.4054 1.4911 1.1045 1.1046 1.4112 1.0943 1.4098 1.0933 1.4172 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 8 3 3 4 7 7 8 6 6 10 1 1 1 6 6 14 6 6 13 7 7 12 1 1 2 5 5 10 9 9 12 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 4 12 12 8 9 9 10 11 11 6 14 15 14 15 15 13 17 17 12 16 16 2 7 7 10 13 13 12 18 18 110.0792 124.4106 117.8073 117.782 108.3908 120.774 130.8352 122.143 109.7772 128.0798 105.026 107.7901 107.787 113.2864 113.2668 109.3198 118.3281 121.4975 120.1744 116.2332 122.3709 121.3958 122.4095 106.7262 130.8608 118.6984 118.4432 122.8584 119.6633 121.6424 118.6943 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 11 11 11 8 8 3 3 4 4 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 17 17 7 7 16 16 5 5 10 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 8 8 8 11 11 12 12 12 12 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 6 14 15 2 7 10 13 10 13 10 11 10 11 1 14 15 1 14 15 13 17 13 17 12 16 12 16 1 2 1 2 12 18 12 18 5 13 5 13 9 18 9 0.1685 -120.8967 121.2092 -179.6343 -0.2485 -179.9932 -0.0047 -0.0028 179.9856 179.9002 -0.1346 -0.0537 179.9115 -0.0168 117.3659 -117.3855 -180.0691 -62.6864 62.5621 0.0221 -180.0081 -179.9201 0.0497 0.0486 179.9992 180.0902 0.0408 0.2387 -180.4469 -179.7987 -0.4843 0.0106 179.9905 -179.9597 0.0203 179.973 -0.015 0.0219 -179.9661 -180.0022 0.0173 -0.0142 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 0 174.08989999999994 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.247791 0.000000 6.961418 6.778929 0.000000 6.412929 5.558194 2.165419 0.000000 6.065834 5.652474 1.219276 1.217666 0.000000 2.357160 3.538709 4.911870 4.935987 4.244546 0.000000 2.332841 2.470154 4.690144 4.109320 3.739996 1.417075 0.000000 1.466638 3.483308 6.414245 6.335787 5.723964 1.502593 2.368599 0.000000 3.722932 4.824635 4.126523 4.743550 3.781358 1.387310 2.443915 2.623237 0.000000 3.687441 3.206934 3.576239 2.729350 2.492166 2.444663 1.383971 3.691673 2.861216 0.000000 1.410405 1.195129 6.114793 5.243310 5.086497 2.359593 1.487489 2.366737 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13244 0.85922 0.95941 0.88136 1.17338 0.96785 1.26995 0.36925 0.13513 0.46390 1.13246 0.85917 0.97781 0.83207 1.29018 1.10183 1.01493 0.40899 0.20237 0.34346 1.13260 0.85892 0.98293 0.90653 1.14102 1.16488 1.04303 0.28901 0.30678 0.35148 1.13260 0.85892 0.98379 0.90578 1.37459 0.93264 1.04089 0.42489 0.16514 0.34845 1.15949 0.83052 0.90066 0.55861 1.02513 0.97630 0.98541 0.17309 0.06377 0.29218 1.17437 0.81382 0.76239 0.41069 0.92083 0.93199 0.74874 -0.08461 -0.19438 0.19631 1.17427 0.81384 0.74975 0.49026 0.92386 0.91407 0.80444 -0.01508 -0.20259 0.24215 1.17433 0.81413 0.74522 0.65526 0.87876 0.75822 0.98765 0.08777 0.08221 0.23646 1.17433 0.81406 0.75003 0.55578 0.91485 0.95733 0.76826 0.02593 0.16909 0.22453 1.17435 0.81393 0.75418 0.59496 0.91823 0.97748 0.72809 0.17466 0.19206 0.18232 1.17451 0.81385 0.80343 0.18385 0.87122 0.86551 0.76219 0.16724 0.06082 0.14629 1.17437 0.81397 0.76926 0.35224 0.80370 0.93721 0.84410 -0.05692 -0.24526 0.22922 1.17439 0.81404 0.75786 0.55991 0.95840 0.92622 0.72882 0.14514 0.09333 0.20682 0.50722 0.23805 0.50720 0.23807 0.49987 0.18303 0.51433 0.22317 0.50373 0.20488 1.1498 -5.9146 0.0007 6.0253 -96.5592 -72.1704 -71.3819 -9.2022 0.0026 0.0032 -16.5220 7.8668 8.6553 -9.2022 0.0026 0.0032 23.2611 -32.5644 0.0153 -3.5607 -43.4500 0.0124 -0.4481 5.2650 0.0095 0.0071 -2715.6131 -729.8038 -74.1881 -80.3174 0.0793 -34.0085 0.0150 0.0386 0.0118 -548.3506 -366.8915 -137.3390 0.0244 0.0199 -5.6157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.343943 0.000000 7.063279 6.813136 0.000000 6.479015 5.502851 2.281291 0.000000 6.101859 5.607778 1.290218 1.288607 0.000000 2.382187 3.585627 4.991874 5.013650 4.269788 0.000000 2.347595 2.484484 4.772433 4.170937 3.758895 1.412444 0.000000 1.487840 3.573887 6.505813 6.417749 5.759675 1.514251 2.374346 0.000000 3.770902 4.872516 4.179032 4.824291 3.795916 1.408314 2.452319 2.658041 0.000000 3.718255 3.172526 3.649080 2.768414 2.494224 2.466204 1.405351 3.722738 2.880776 0.000000 1.434205 1.238303 6.191817 5.271342 5.093017 2.375620 1.491084 2.394954 3.712835 2.604452 0.000000 4.692870 4.549304 2.382170 2.380513 1.489127 2.780824 2.390394 4.272370 2.445264 1.409774 3.825804 0.000000 4.738571 5.257671 2.767990 3.652080 2.497239 2.420918 2.800769 3.887800 1.411171 2.482714 4.275802 1.417186 0.000000 2.106634 4.230645 7.009159 7.048745 6.340237 2.198956 3.133576 1.104549 3.069161 4.421316 3.122071 4.871125 4.354352 0.000000 2.106603 4.229644 7.007434 7.047294 6.338657 2.198727 3.133530 1.104561 3.068190 4.420362 3.124168 4.869734 4.352985 1.802045 0.000000 4.254757 3.048279 4.000045 2.454824 2.720078 3.465671 2.194404 4.565585 3.973988 1.093259 2.921065 2.188263 3.473125 5.273044 5.272299 0.000000 4.331545 5.772710 4.831754 5.789891 4.673149 2.188897 3.451504 2.977801 1.094322 3.975085 4.563670 3.439601 2.177464 3.155868 3.154752 5.068277 0.000000 5.787110 6.341610 2.401638 3.954148 2.674417 3.427709 3.893175 4.828001 2.192142 3.452750 5.368995 2.166002 1.093297 5.204811 5.203227 4.349033 2.534821 0.000000 1.7359982 0.5087104 0.3944282 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= 139 139 139 139 139 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 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= 3916 NPrTT= 20791 LenC2= 3622 LenP2D= 13028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.79D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -662.286008967618 -662.263695239204 0.022313728414 -660.029531393785 2.234163845419 -662.322367347870 -2.292835954085 -662.554766451477 -0.232399103607 -662.549113422677 0.005653028800 -662.553450558531 -0.004337135854 -662.604685115964 -0.051234557433 -662.605194224769 -0.000509108805 -662.605282783853 -0.000088559084 -662.605294302018 -0.000011518165 -662.605297489186 -0.000003187168 -662.605272652234 0.000024836951 -662.605254327054 0.000018325180 -662.605274889095 -0.000020562042 -662.605275819539 -0.000000930444 -662.605275866083 -0.000000046544 -662.605275921436 -0.000000055353 -662.605275927941 -0.000000006504 -662.605275928111 -0.000000000170 -662.605275928153 -0.000000000042 -662.605275928151 0.000000000002 -662.605275928 22 6.606257141707e+02 -3.039804408603e+03 9.718815929795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52380310e-01 -2.32696562e+00 2.56617280e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.009864607 -0.006411108 0.000036360 0.007486425 0.075243351 0.000030124 -0.070073309 -0.066717581 0.000005020 -0.011517799 0.096915986 -0.000008353 0.065189163 -0.024622908 0.000006881 0.008012437 0.007893558 -0.000003024 0.011564772 -0.011915315 0.000054914 0.009597188 -0.004876955 -0.000004970 -0.003455877 -0.007812861 -0.000008014 -0.014574574 0.012459560 0.000017754 -0.010813631 -0.049216547 -0.000129210 0.014758623 0.000875528 -0.000009393 -0.012302020 -0.009727731 -0.000003615 -0.002747638 -0.004895085 -0.001948918 -0.002746067 -0.004882865 0.001964589 -0.000022192 -0.002782312 -0.000003758 0.000197394 -0.003025531 0.000000750 0.001582498 0.003498815 0.000002863 0.096915986 0.024967971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.623387068419 -662.623435338426 -0.000048270007 -662.623434994572 0.000000343853 -662.623435690242 -0.000000695670 -662.623435739073 -0.000000048831 -662.623435994880 -0.000000255807 -662.623435999491 -0.000000004611 -662.623436000166 -0.000000000676 -662.623436000241 -0.000000000074 -662.623436000237 0.000000000004 -662.623436000240 -0.000000000003 -662.623436000 11 6.597709016444e+02 -3.018678749825e+03 9.619362974124e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 -18.828790 -18.819763 -18.819619 -18.783940 -14.230656 -10.052723 -10.003712 -10.000748 -9.979413 -9.970683 -9.970299 -9.969807 -9.967590 -1.129862 -1.027438 -0.974869 -0.966000 -0.851055 -0.780879 -0.746628 -0.706781 -0.663500 -0.622873 -0.575248 -0.546083 -0.506801 -0.490462 -0.488641 -0.480941 -0.472050 -0.460622 -0.445674 -0.442372 -0.399570 -0.395571 -0.386025 -0.373898 -0.366507 -0.337141 -0.290366 -0.289603 -0.282422 -0.275495 -0.272238 -0.257338 -0.251735 -0.158179 -0.119901 -0.080212 -0.026375 0.008996 0.035242 0.062482 0.063618 0.087250 0.102488 0.113121 0.121424 0.131990 0.140852 0.160541 0.164822 0.166167 0.180448 0.198531 0.207105 0.226399 0.248496 0.250732 0.259761 0.271890 0.274262 0.288481 0.293963 0.317494 0.326176 0.333430 0.345884 0.347057 0.365787 0.376807 0.377591 0.387231 0.418202 0.418546 0.428225 0.441396 0.477598 0.503031 0.514024 0.516739 0.530466 0.548259 0.574155 0.609664 0.625168 0.657766 0.657770 0.666282 0.694977 0.708698 0.737926 0.755727 0.789164 0.789968 0.802931 0.828830 0.849521 0.862000 0.870750 0.920009 0.921110 0.967482 1.003426 1.039415 1.057808 1.064825 1.128936 1.175306 1.227718 1.270700 1.351575 1.386823 1.531020 1.618945 1.706858 1.742641 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0.36689 0.13436 0.38562 -0.19077 0.42731 -1.39469 0.35634 0.94520 -0.43601 -1.33375 0.76875 -1.65827 0.17795 -0.01046 0.47597 0.03155 -3.25096 -0.22697 -1.12949 -0.51967 -3.17332 -0.07721 -0.01363 -0.15729 0.08710 -0.06773 0.11400 -0.06945 -0.05628 -0.11121 0.04657 0.01092 -0.04927 -0.06720 0.01925 -0.00772 -0.01029 -0.01159 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13249 0.85919 0.96167 0.89275 1.16493 0.95534 1.26674 0.37194 0.14989 0.46297 1.13256 0.85910 0.98169 0.85486 1.29701 1.05866 1.01244 0.43104 0.20900 0.35715 1.13277 0.85881 0.99254 0.92998 1.10804 1.14008 1.03574 0.30610 0.32602 0.36788 1.13277 0.85880 0.99350 0.92972 1.36910 0.88063 1.03297 0.44450 0.18190 0.36439 1.15966 0.83046 0.89463 0.64782 0.99689 0.95021 0.96150 0.16324 0.06258 0.31127 1.17439 0.81384 0.76112 0.42732 0.91436 0.92937 0.74465 -0.08508 -0.17991 0.20172 1.17430 0.81386 0.75028 0.49813 0.91687 0.91297 0.80073 -0.01941 -0.20483 0.24397 1.17435 0.81414 0.74438 0.66359 0.86982 0.75398 0.98790 0.08715 0.08268 0.22805 1.17436 0.81408 0.74997 0.56632 0.90623 0.95201 0.76444 0.02097 0.16674 0.22810 1.17437 0.81394 0.75591 0.59742 0.91039 0.97907 0.72344 0.17039 0.18556 0.18096 1.17460 0.81387 0.80231 0.22533 0.85171 0.85681 0.74641 0.16527 0.04956 0.15623 1.17441 0.81400 0.76966 0.35776 0.79374 0.93453 0.84175 -0.08848 -0.24153 0.22829 1.17441 0.81405 0.75916 0.56271 0.95795 0.91922 0.72681 0.14314 0.09092 0.20814 0.50686 0.23741 0.50682 0.23741 0.50049 0.17737 0.51212 0.22866 0.50481 0.19999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C H H H H H -0.217907 -0.193515 -0.197972 -0.188283 0.021730 0.298216 0.113126 -0.406053 -0.343210 -0.491443 0.157887 0.415862 -0.356498 0.255735 0.255770 0.322136 0.259223 0.295195 0.00000 6.21364597e-01 -2.46102450e+00 3.74890252e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5794 -6.2553 0.0095 6.4516 -97.2162 -72.3280 -71.9289 -9.2924 0.0253 0.0233 -16.7252 8.1631 8.5622 -9.2924 0.0253 0.0233 30.4720 -37.1804 0.0002 -2.8069 -46.0856 0.0918 -0.0184 4.5646 0.0232 0.0508 -2763.1141 -759.3544 -74.9746 -74.5735 0.1677 -37.5802 0.1364 -0.0177 0.0611 -555.5632 -375.2292 -142.3783 0.1554 0.0478 -5.2280 0 -662.623436 3.019E-9 2.255E-4 -12.4347927,6.0690348,6.3657579,-6.9086379,0.0188012,0.0172859 C01 [X(C8H5N1O4)] 0.6213646 -2.4610245 0.0037489 @ 0.000132366 0.000038597 0.000323037 -0.000079147 0.000201808 0.000522425 0.000009264 -0.000068221 -0.000002757 0.000018439 0.000073919 -0.000006544 -0.000170343 0.000086038 0.000000808 0.000008200 0.000001943 -0.000027754 -0.000262860 0.000033073 0.000416645 0.000073971 -0.000017468 0.000113266 -0.000009257 0.000017536 -0.000061380 0.000109549 -0.000131802 0.000116142 0.000211265 -0.000077170 -0.001367743 0.000059826 -0.000054599 -0.000033579 -0.000032403 0.000022369 -0.000008787 -0.000024979 -0.000079282 -0.000040764 -0.000010059 -0.000012609 0.000042874 -0.000033626 0.000030183 -0.000005623 -0.000014137 -0.000041603 0.000010636 0.000013932 -0.000022713 0.000009098 174.08989999999994 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000223584 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32190.inp" -scrdir="/scratch/" chk=000223584-Freq.chk nprocshared=4 mem=3GB #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 000223584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.001368 0.000226 0.007262 0.001428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.359227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.3480883236 140 332 140 46 46 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 0 174.08989999999994 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.343944 0.000000 7.063279 6.813137 0.000000 6.479015 5.502852 2.281291 0.000000 6.101859 5.607778 1.290218 1.288607 0.000000 2.382188 3.585627 4.991874 5.013650 4.269788 0.000000 2.347595 2.484484 4.772433 4.170937 3.758896 1.412445 0.000000 1.487840 3.573887 6.505812 6.417749 5.759674 1.514251 2.374346 0.000000 3.770902 4.872517 4.179032 4.824291 3.795916 1.408314 2.452320 2.658041 0.000000 3.718254 3.172526 3.649080 2.768414 2.494225 2.466204 1.405351 3.722737 2.880776 0.000000 1.434205 1.238303 6.191817 5.271342 5.093017 2.375620 1.491084 2.394954 3.712836 2.604452 0.000000 4.692870 4.549304 2.382170 2.380513 1.489127 2.780824 2.390394 4.272370 2.445264 1.409774 3.825805 0.000000 4.738571 5.257672 2.767990 3.652080 2.497239 2.420919 2.800770 3.887800 1.411171 2.482714 4.275803 1.417186 0.000000 2.106635 4.230645 7.009159 7.048745 6.340238 2.198956 3.133576 1.104550 3.069162 4.421316 3.122071 4.871126 4.354353 0.000000 2.106603 4.229644 7.007434 7.047294 6.338657 2.198727 3.133530 1.104562 3.068190 4.420361 3.124168 4.869734 4.352985 1.802045 0.000000 4.254757 3.048280 4.000044 2.454823 2.720078 3.465671 2.194404 4.565584 3.973988 1.093259 2.921066 2.188263 3.473124 5.273045 5.272299 0.000000 4.331545 5.772710 4.831754 5.789891 4.673149 2.188897 3.451505 2.977801 1.094322 3.975085 4.563671 3.439601 2.177465 3.155868 3.154752 5.068277 0.000000 5.787110 6.341610 2.401638 3.954148 2.674417 3.427709 3.893175 4.828001 2.192142 3.452750 5.368996 2.166002 1.093296 5.204811 5.203227 4.349033 2.534821 0.000000 C8H5NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:9,13,10,8,6,12,7,11,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:18OO1O1O1NC3C3CC3C3C3C3C3HHHHH/rB:;;;s3s4;;s6;s1s6;s6;s7;s1s2s7;s5s10;s9s12;s8;s8;s10;s9;s13;/rC:;;;;;;;;;;;;;;;;;; 1.7359979 0.5087103 0.3944282 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= 3916 NPrTT= 20791 LenC2= 3622 LenP2D= 13028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.79D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -662.281955899603 -662.266398578618 0.015557320986 -660.018136099433 2.248262479185 -662.300426635524 -2.282290536091 -662.501706579466 -0.201279943942 -662.309650535577 0.192056043889 -662.590750838033 -0.281100302456 -662.613055703544 -0.022304865511 -662.621395196700 -0.008339493157 -662.623333595718 -0.001938399017 -662.623414546871 -0.000080951153 -662.623430119923 -0.000015573052 -662.623447677324 -0.000017557401 -662.623469508973 -0.000021831649 -662.623473596474 -0.000004087501 -662.623436924472 0.000036672002 -662.623436848830 0.000000075642 -662.623437034506 -0.000000185677 -662.623437054655 -0.000000020148 -662.623437081182 -0.000000026527 -662.623437087852 -0.000000006670 -662.623437088516 -0.000000000665 -662.623437088542 -0.000000000026 -662.623437088547 -0.000000000004 -662.623437089 24 6.597708908187e+02 -3.018678673795e+03 9.619362575643e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120515. 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= 9870 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= 7.59D-15 1.75D-09 XBig12= 4.17D+02 1.09D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 3.85D+02 3.56D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 1.02D+00 1.64D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 2.21D-03 6.32D-03. 52 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 6.23D-07 1.13D-04. 17 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 3.38D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 8.79D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.55D-15 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.728 1.858 125.366 0.002 0.001 44.089 291.609 -12.118 343.698 0.000 0.061 65.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.900S Sun Dec 3 09:55:24 2017 -18.82879 -18.81976 -18.81962 -18.78394 -14.23066 -10.05272 -10.00371 -10.00075 -9.97941 -9.97068 -9.97030 -9.96981 -9.96759 -1.12986 -1.02744 -0.97487 -0.96600 -0.85106 -0.78088 -0.74663 -0.70678 -0.66350 -0.62287 -0.57525 -0.54608 -0.50680 -0.49046 -0.48864 -0.48094 -0.47205 -0.46062 -0.44567 -0.44237 -0.39957 -0.39557 -0.38603 -0.37390 -0.36651 -0.33714 -0.29037 -0.28960 -0.28242 -0.27550 -0.27224 -0.25734 -0.25174 -0.15818 -0.11990 -0.08021 -0.02638 0.00899 0.03524 0.06248 0.06362 0.08725 0.10249 0.11312 0.12142 0.13199 0.14085 0.16054 0.16482 0.16617 0.18045 0.19853 0.20710 0.22640 0.24849 0.25073 0.25976 0.27189 0.27426 0.28848 0.29396 0.31749 0.32617 0.33343 0.34588 0.34706 0.36578 0.37680 0.37759 0.38723 0.41820 0.41855 0.42822 0.44140 0.47760 0.50303 0.51402 0.51674 0.53047 0.54826 0.57416 0.60967 0.62517 0.65777 0.65777 0.66628 0.69498 0.70870 0.73793 0.75573 0.78916 0.78997 0.80293 0.82883 0.84952 0.86200 0.87075 0.92000 0.92111 0.96748 1.00342 1.03941 1.05781 1.06482 1.12894 1.17531 1.22771 1.27070 1.35158 1.38682 1.53102 1.61894 1.70686 1.74264 22.20936 22.45027 22.49910 22.52529 22.53661 22.62824 22.65572 22.73916 31.32434 41.42955 41.46895 41.52669 41.54427 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 O N C C C C C C C C H H H H H -0.217905 -0.193514 -0.197974 -0.188281 0.021729 0.298194 0.113135 -0.406062 -0.343202 -0.491440 0.157882 0.415874 -0.356504 0.255739 0.255774 0.322136 0.259223 0.295196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.217905 -0.193514 -0.197974 -0.188281 0.021729 0.298194 0.113135 0.105451 -0.083979 -0.169305 0.157882 0.415874 -0.061307 0.00000 -6.35139942e-01 -2.45750157e+00 -3.27583125e-03 1.48728229e+02 1.85820189e+00 1.25366077e+02 2.39561300e-03 8.70113189e-04 4.40886805e+01 -8.7524 -6.9278 -0.0008 -0.0004 0.0008 5.0782 54.2299 96.5686 152.9688 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 54.2291 96.5679 152.9686 164.2735 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