Gaussian 09 GINC-KIMIK2031 CBGUSER 000224753 EM64L-G09RevD.01 1-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 102.0703 0 1 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17001.inp" -scrdir="/scratch/" chk=000224753.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 000224753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 2 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 6 15 7 8 4 5 7 6 9 10 11 12 8 13 14 1.3705 0.9905 1.35 1.3564 1.3957 1.489 1.4202 1.405 1.0882 1.1008 1.1008 1.0988 1.4103 1.095 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 5 3 3 6 3 3 3 10 10 11 1 1 4 2 2 3 2 2 6 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 15 8 5 7 7 6 9 9 10 11 12 11 12 12 4 8 8 3 13 13 6 14 14 111.9292 118.5527 121.6022 118.39 120.0078 117.9465 122.3188 119.7346 111.3234 111.3214 112.8791 107.0887 106.9544 106.9546 115.8531 123.4518 120.6951 123.353 116.023 120.624 121.0627 116.6721 122.2652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 7 7 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 1 1 4 4 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 4 8 3 13 6 14 6 9 6 9 10 11 12 10 11 12 2 13 2 13 1 8 1 8 2 14 2 14 -179.9948 0.0061 -0.0008 179.9985 -0.0015 179.998 179.9981 -0.0016 -0.0007 179.9996 120.3209 -120.2738 0.023 -59.6804 59.725 -179.9782 0.0019 -179.9974 -179.9969 0.0038 179.9994 -0.0015 -0.0009 179.9982 -179.9983 0.0022 0.0027 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1909 LenP2D= 7256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00911 0.01539 0.01937 0.01985 0.01999 0.02049 0.02060 0.02082 0.02094 0.02240 0.07210 0.07295 0.13735 0.16000 0.16000 0.16000 0.16000 0.16025 0.16722 0.22911 0.23416 0.23871 0.24587 0.26092 0.33567 0.33593 0.33788 0.33960 0.34247 0.34607 0.35168 0.40168 0.41368 0.43976 0.45684 0.49016 0.50250 0.53345 0.54011 RFO step: Lambda=-1.07434221D-05. 1 2 3 0.00168183 0.00000250 0.00000000 0.00000272 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.64548 1.86895 2.57140 2.57609 2.66856 2.86518 2.69374 2.67488 2.06921 2.09049 2.09058 2.08589 2.67761 2.07251 2.07793 1.93785 2.05990 2.12734 2.04948 2.10637 2.08218 2.12264 2.07837 1.94121 1.94128 1.94770 1.86866 1.88083 1.88072 2.05015 2.15531 2.07773 2.16092 2.02285 2.09942 2.13617 2.03306 2.11395 3.14103 -0.00024 -0.00002 3.14146 -0.00019 -3.14155 3.14132 0.00017 -0.00002 -3.14117 2.10252 -2.09940 0.00151 -1.03934 1.04194 -3.14034 0.00013 -3.14135 -3.14122 0.00049 -3.14146 -0.00018 -0.00030 3.14098 3.14156 -0.00028 0.00030 -3.14154 0.00129 0.00072 0.00084 -0.00017 0.00008 0.00003 -0.00097 -0.00079 -0.00019 -0.00029 -0.00029 -0.00033 -0.00044 -0.00002 -0.00005 -0.00003 -0.00011 -0.00036 0.00014 0.00022 -0.00010 -0.00010 0.00020 -0.00016 -0.00016 -0.00026 0.00018 0.00022 0.00022 0.00014 -0.00052 0.00038 -0.00013 -0.00007 0.00020 -0.00018 0.00011 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 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 0.00068 -0.00010 0.00043 -0.00024 -0.00024 0.00011 -0.00022 -0.00082 0.00037 -0.00002 -0.00002 0.00003 0.00009 0.00000 0.00020 -0.00322 -0.00101 -0.00074 0.00012 0.00062 -0.00038 -0.00015 0.00053 -0.00075 -0.00075 -0.00098 0.00076 0.00095 0.00095 -0.00046 0.00010 0.00036 0.00051 -0.00056 0.00006 0.00041 -0.00031 -0.00010 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00011 0.00006 0.00008 0.00010 0.00005 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00310 0.00169 0.00181 -0.00010 0.00054 0.00051 -0.00240 -0.00153 -0.00070 -0.00089 -0.00088 -0.00105 -0.00113 -0.00003 -0.00013 0.00117 0.00030 -0.00126 0.00047 0.00079 -0.00040 -0.00074 0.00114 -0.00076 -0.00075 -0.00166 0.00106 0.00117 0.00116 0.00121 -0.00231 0.00110 -0.00058 -0.00052 0.00110 -0.00088 0.00071 0.00017 -0.00007 -0.00012 -0.00002 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00046 0.00079 0.00062 0.00049 0.00082 0.00065 0.00002 0.00005 -0.00001 0.00002 -0.00008 -0.00003 -0.00005 -0.00001 0.00008 0.00008 0.00003 0.00004 0.00378 0.00159 0.00225 -0.00034 0.00031 0.00062 -0.00262 -0.00235 -0.00033 -0.00091 -0.00090 -0.00102 -0.00104 -0.00002 0.00007 -0.00205 -0.00071 -0.00200 0.00058 0.00142 -0.00078 -0.00089 0.00167 -0.00151 -0.00150 -0.00264 0.00181 0.00212 0.00210 0.00075 -0.00220 0.00145 -0.00008 -0.00108 0.00116 -0.00047 0.00040 0.00007 -0.00011 -0.00016 -0.00003 -0.00005 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00057 0.00085 0.00070 0.00058 0.00087 0.00072 0.00002 0.00005 0.00000 0.00003 -0.00009 -0.00004 -0.00007 -0.00002 0.00009 0.00009 0.00003 0.00004 2.64927 1.87054 2.57365 2.57575 2.66887 2.86580 2.69112 2.67253 2.06889 2.08958 2.08968 2.08487 2.67657 2.07248 2.07799 1.93581 2.05919 2.12534 2.05006 2.10779 2.08140 2.12175 2.08004 1.93970 1.93978 1.94506 1.87048 1.88295 1.88282 2.05090 2.15310 2.07918 2.16084 2.02177 2.10058 2.13570 2.03346 2.11402 3.14092 -0.00040 -0.00005 3.14140 -0.00019 -3.14156 3.14136 0.00018 0.00000 -3.14117 2.10308 -2.09854 0.00221 -1.03875 1.04281 -3.13962 0.00015 -3.14130 -3.14121 0.00052 -3.14155 -0.00022 -0.00037 3.14096 -3.14154 -0.00018 0.00033 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001293 0.000303 0.007791 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012118e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 6 15 7 8 4 5 7 6 9 10 11 12 8 13 14 1.3999 0.989 1.3607 1.3632 1.4121 1.5162 1.4255 1.4155 1.095 1.1062 1.1063 1.1038 1.4169 1.0967 1.0996 -DE/DX = 0.0013|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-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 6 7 4 4 5 3 3 6 3 3 3 10 10 11 1 1 4 2 2 3 2 2 6 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 15 8 5 7 7 6 9 9 10 11 12 11 12 12 4 8 8 3 13 13 6 14 14 111.0308 118.0235 121.8874 117.4266 120.6861 119.3001 121.618 119.0818 111.2232 111.2273 111.595 107.0666 107.7637 107.7572 117.4651 123.49 119.045 123.8115 115.9008 120.2877 122.3934 116.486 121.1207 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 15 15 8 8 7 7 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 1 1 4 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 7 7 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 4 8 3 13 6 14 6 9 6 9 10 11 12 10 11 12 2 13 2 13 1 8 1 8 2 14 2 179.9676 -0.0138 -0.0014 179.9923 -0.011 -179.9977 179.9845 0.0099 -0.0011 -179.9757 120.4652 -120.2866 0.0866 -59.5496 59.6985 -179.9282 0.0073 -179.9861 -179.9785 0.0281 -179.9925 -0.0103 -0.0173 179.965 -180.002 -0.0158 0.0169 -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 0 102.0703 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.677863 0.000000 3.624994 2.438768 0.000000 2.351955 2.827797 1.395679 0.000000 4.870494 3.780650 1.489008 2.518546 0.000000 1.370489 2.408925 2.400004 1.405025 3.785610 0.000000 4.099397 1.349967 1.420211 2.418643 2.519792 2.729421 0.000000 2.449118 1.356392 2.779110 2.446665 4.266568 1.410331 2.326502 0.000000 2.558702 3.915610 2.180878 1.088244 2.779693 2.162198 3.426653 3.428747 0.000000 5.544995 4.121885 2.149646 3.250104 1.100804 4.425021 2.836990 4.760920 3.546235 0.000000 5.544663 4.122046 2.149624 3.249819 1.100807 4.424798 2.837260 4.760872 3.545793 1.770794 0.000000 4.894953 4.602217 2.167154 2.653422 1.098753 4.050648 3.453340 4.834414 2.456944 1.767608 1.767614 0.000000 5.194101 2.078078 2.190956 3.418662 2.744716 3.823884 1.094969 3.297897 4.350981 2.795467 2.796020 3.818754 0.000000 2.757307 2.088134 3.870134 3.447765 5.356778 2.196348 3.298256 1.091495 4.346444 5.824538 5.824478 5.915484 4.161689 0.000000 0.990492 3.878266 4.363248 3.209904 5.704646 1.968052 4.581081 2.530995 3.537455 6.341839 6.341572 5.821099 5.653765 2.418696 0.000000 3.6908540 1.8216837 1.2290607 -9.92469 -9.91396 -9.89717 -0.99409 -0.86706 -0.74796 -0.70298 -0.64182 -0.57639 -0.57224 -0.49728 -0.46609 -0.44706 -0.39281 -0.38680 -0.36799 -0.36453 -0.35146 -0.33641 -0.32483 -0.31600 -0.24569 -0.20840 -0.19865 -0.05556 -0.03728 0.02400 0.08814 0.09617 0.10022 0.13600 0.14110 0.15756 0.17024 0.17625 0.17887 0.20452 0.22438 0.24021 0.25125 0.27840 0.27936 0.29989 0.30712 0.33356 0.33905 0.35738 0.36457 0.38588 0.40717 0.41040 0.42137 0.42747 0.44157 0.46039 0.49293 0.58653 0.59767 0.61964 0.63267 0.63364 0.65128 0.69121 0.71652 0.72576 0.82307 0.87833 0.88958 0.93025 0.95149 0.97443 0.99791 1.03252 1.06381 1.10938 1.15343 1.25191 1.26784 1.30107 1.45928 1.70966 22.29980 22.49506 22.60145 22.61650 22.64393 22.73055 31.51682 41.50865 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 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 -18.80483 -13.99787 -9.97656 -9.93268 -9.92526 -9.92469 -9.91396 -9.89717 -0.99409 -0.86706 -0.74796 -0.70298 -0.64182 -0.57639 -0.57224 -0.49728 -0.46609 -0.44706 -0.39281 -0.38680 -0.36799 -0.36453 -0.35146 -0.33641 -0.32483 -0.31600 -0.24569 -0.20840 -0.19865 -0.05556 -0.03728 0.02400 0.08814 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13226 0.85947 0.94762 0.88845 0.98486 1.17404 1.31316 0.19082 0.40599 0.52254 1.15975 0.83036 0.89150 0.72048 0.93337 1.18105 0.81210 -0.12548 0.29520 0.28274 1.17440 0.81404 0.76405 0.34391 0.91945 0.92232 0.74782 -0.16373 -0.21235 0.21429 1.17433 0.81406 0.75342 0.52034 0.91231 0.94594 0.78571 0.07600 0.22903 0.23798 1.17415 0.81433 0.72396 0.73247 0.89530 0.92527 0.93144 0.16061 0.22346 0.22529 1.17443 0.81402 0.78044 0.28459 0.82979 0.91631 0.80503 -0.03155 -0.07733 0.20068 1.17435 0.81415 0.75767 0.53271 0.90442 0.91337 0.79014 0.18565 0.16558 0.23021 1.17429 0.81421 0.75362 0.50562 0.91102 0.89615 0.82140 0.17626 0.17250 0.25472 0.51336 0.21504 0.50874 0.25405 0.50873 0.25403 0.51244 0.25748 0.51733 0.23391 0.51662 0.24558 0.48192 0.15641 0.2408 -1.4813 0.1033 1.5043 -33.7840 -53.5590 -49.3840 3.9409 0.0399 0.3635 11.7916 -7.9833 -3.8083 3.9409 0.0399 0.3635 35.1471 -16.1044 0.7007 -5.4873 11.2606 0.0504 1.5601 0.7911 1.3582 0.6521 -610.7919 -439.2951 -59.1907 -7.2304 -3.5769 -2.9126 12.7556 -5.8750 12.3542 -198.3754 -137.3837 -82.9616 4.0744 -2.7171 -5.1209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.728347 0.000000 3.700482 2.458096 0.000000 2.406499 2.835769 1.412141 0.000000 4.966713 3.829763 1.516186 2.560275 0.000000 1.399929 2.436313 2.440116 1.415485 3.847458 0.000000 4.161342 1.360726 1.425466 2.424970 2.556699 2.761615 0.000000 2.481243 1.363206 2.794489 2.441057 4.309554 1.416932 2.335153 0.000000 2.609004 3.930398 2.194174 1.094981 2.809625 2.170090 3.437164 3.430375 0.000000 5.643828 4.173483 2.176449 3.293081 1.106240 4.489835 2.876832 4.807085 3.580107 0.000000 5.642606 4.174112 2.176538 3.292154 1.106288 4.489091 2.877904 4.806929 3.578404 1.779321 0.000000 4.962442 4.634752 2.179242 2.673983 1.103803 4.083891 3.477689 4.854303 2.465912 1.785280 1.785246 0.000000 5.257629 2.087614 2.193554 3.428382 2.775389 3.857750 1.096725 3.308711 4.364297 2.830701 2.832846 3.846618 0.000000 2.766974 2.098677 3.893633 3.448079 5.408031 2.197117 3.315186 1.099591 4.352457 5.879411 5.879245 5.942453 4.180914 0.000000 0.989003 3.906582 4.419617 3.247353 5.785293 1.982842 4.621133 2.549847 3.580390 6.424613 6.423412 5.877002 5.694110 2.415076 0.000000 3.6505323 1.7641749 1.1983851 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1908 LenP2D= 7233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.51D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.198287346679 -362.237965097411 -0.039677750733 -362.317783559960 -0.079818462549 -362.324324432904 -0.006540872944 -362.328707834441 -0.004383401536 -362.329093792794 -0.000385958353 -362.329114227111 -0.000020434317 -362.329116620825 -0.000002393714 -362.329125684070 -0.000009063245 -362.329125566790 0.000000117280 -362.329125813843 -0.000000247053 -362.329125838415 -0.000000024573 -362.329125840685 -0.000000002270 -362.329125840806 -0.000000000120 -362.329125840818 -0.000000000013 -362.329125840822 -0.000000000004 -362.329125841 16 3.608759382516e+02 -1.533785800616e+03 4.661384331103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936823. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47257858e-02 -5.82800654e-01 4.06274832e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024154120 -0.010360955 0.001157401 0.002471942 0.011291642 -0.000700228 -0.003645335 0.004772611 -0.000370789 0.001034590 0.002886870 -0.000161246 -0.013213993 -0.006403816 0.000185804 -0.002766238 0.003896647 -0.000289596 -0.003254738 -0.000607017 -0.000030950 -0.005449255 -0.002113163 0.000006980 0.000361585 -0.003563190 0.000227988 -0.002449377 0.001627522 0.002196575 -0.002377073 0.001296117 -0.002505788 0.002056570 -0.003051730 0.000249148 -0.001319314 0.000097101 -0.000023159 0.004899970 0.001345975 0.000005794 -0.000503453 -0.001114612 0.000052065 0.024154120 0.005245482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -362.331391353730 -362.331451882544 -0.000060528813 -362.331443872298 0.000008010246 -362.331455781303 -0.000011909004 -362.331464296131 -0.000008514828 -362.331464106087 0.000000190044 -362.331464430900 -0.000000324813 -362.331464443947 -0.000000013047 -362.331464452841 -0.000000008893 -362.331464452875 -0.000000000035 -362.331464452905 -0.000000000030 -362.331464452901 0.000000000004 -362.331464453 12 3.605966422392e+02 -1.526616241792e+03 4.627200171126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936093. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.805382 -14.001814 -9.979886 -9.936637 -9.930796 -9.928593 -9.919259 -9.902422 -0.984228 -0.864216 -0.743603 -0.702040 -0.639760 -0.572307 -0.571516 -0.495432 -0.464377 -0.445298 -0.389128 -0.383695 -0.364412 -0.363845 -0.351512 -0.335239 -0.327636 -0.313907 -0.245902 -0.210980 -0.202489 -0.059020 -0.041093 0.023372 0.083130 0.090704 0.097129 0.130706 0.137724 0.152996 0.164429 0.172830 0.173986 0.198387 0.220521 0.238903 0.247632 0.273385 0.279226 0.294473 0.303656 0.333279 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-2.84435 1.84309 -0.37297 -1.71357 -0.31195 -0.16022 -0.09125 -0.11904 -0.01891 -0.07954 -0.00064 -0.11688 -0.03766 0.00035 -0.00007 0.00018 0.00014 -0.00001 0.00005 -0.00015 -0.00003 0.12874 -0.02230 -0.03805 -0.07914 0.01507 0.14666 0.06717 0.15050 0.03423 0.07137 -0.00003 -0.03155 0.00054 -0.03312 0.01937 0.06617 0.13051 0.00006 0.00001 -0.00002 -0.02223 0.00000 0.00005 0.17228 0.00002 0.02952 -0.01172 -0.01534 -0.05104 0.05948 0.06418 -0.00009 0.01095 0.03908 -0.07869 0.00027 -0.07386 0.01097 -0.00011 -0.05381 0.04763 0.00834 0.00004 -0.00181 -0.04851 -0.02022 -0.07991 -0.01179 -0.05059 0.00008 -0.00009 -0.07766 0.17532 -0.13206 -0.10295 0.02268 0.05464 -0.00820 -0.14754 0.00000 -0.40793 0.10035 -0.51303 0.04262 0.12557 -0.50688 -0.41566 0.36103 -0.39369 -0.79358 -0.00055 0.21232 0.11384 0.07183 -0.01585 0.04975 0.05073 -0.64004 -0.00358 -0.00541 -0.00681 -0.00430 -0.00359 0.00615 0.00414 -0.03066 0.00040 0.00034 -0.00093 -0.00043 0.00031 0.00035 0.00113 0.00027 0.00966 -0.00510 -0.01359 -0.02190 0.01323 0.06987 0.04222 0.08864 0.03481 0.05047 -0.00001 -0.00756 0.00052 -0.03165 0.01382 0.02722 0.11041 0.00005 0.00002 -0.00003 -0.04056 0.00006 0.00021 1.27685 0.00048 0.47368 -0.37058 -0.40660 -0.25768 0.23785 0.54465 -0.00011 0.15483 0.32327 -0.29366 0.00177 -0.57094 -0.33734 -0.00013 -0.20571 0.04513 0.08380 0.00079 -0.01487 -0.41331 -0.40802 0.09661 -0.32022 -0.06822 0.00014 0.00005 -0.32506 0.41632 0.10432 -0.09354 -0.07245 0.02971 -0.00379 0.13860 0.00059 0.61799 -0.68259 1.38690 -0.42870 -0.87241 0.67795 0.21358 0.27253 -0.42752 0.82053 -0.00049 0.37542 0.21446 -0.26953 -0.07843 -0.43066 0.10489 0.35921 -0.00520 0.04734 0.02426 0.00912 0.02226 -0.04627 -0.01619 -0.00597 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13231 0.85944 0.94936 0.89645 0.97656 1.16338 1.31573 0.19951 0.40632 0.52817 1.15980 0.83032 0.89379 0.73416 0.92733 1.17073 0.81364 -0.11703 0.29359 0.28441 1.17444 0.81406 0.76235 0.36948 0.90743 0.91493 0.74617 -0.15688 -0.20451 0.21620 1.17436 0.81409 0.75348 0.52960 0.90454 0.94252 0.77899 0.06432 0.22461 0.24248 1.17419 0.81434 0.72318 0.73891 0.88430 0.91989 0.92861 0.16201 0.22160 0.22521 1.17447 0.81405 0.77748 0.30431 0.82008 0.90799 0.80318 -0.03074 -0.07575 0.20459 1.17438 0.81416 0.75837 0.53783 0.90104 0.91216 0.78348 0.18161 0.16318 0.23239 1.17432 0.81422 0.75437 0.50961 0.90798 0.89413 0.81243 0.17171 0.17111 0.25485 0.51089 0.22480 0.50663 0.25701 0.50661 0.25698 0.51022 0.26153 0.51638 0.23585 0.51377 0.25412 0.48330 0.15605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.427226 0.009252 0.456325 -0.428985 -0.792246 0.300350 -0.458602 -0.464737 0.264303 0.236363 0.236414 0.228251 0.247776 0.232109 0.360653 0.00000 3.01799121e-02 -5.48238430e-01 3.64445786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0767 -1.3935 0.0926 1.3987 -33.8498 -53.6747 -49.5921 4.1627 0.0251 0.3631 11.8557 -7.9692 -3.8866 4.1627 0.0251 0.3631 33.6008 -16.0939 0.6536 -6.3186 12.2204 -0.0484 1.2458 0.8662 1.3465 0.7023 -628.6071 -444.0828 -59.6981 -4.0871 -3.9281 -2.6030 12.8854 -6.1329 12.5084 -204.4837 -141.5305 -83.8751 4.2676 -2.8088 -4.8972 0 -362.3314645 6.091E-9 6.029E-4 8.8144397,-5.92487,-2.8895697,3.0948797,0.0186585,0.2699215 C01 [X(C6H7N1O1)] 0.0301799 -0.5482384 0.0364446 @ 0.000640697 -0.000936620 0.000078823 0.000830165 0.000286567 -0.000005996 0.000148449 0.001319635 -0.000083264 0.000902511 -0.000183592 0.000022128 -0.000730336 -0.000567775 0.000029968 -0.002424602 0.000736547 -0.000100311 -0.000974357 -0.001500178 0.000086132 0.000353662 -0.000242639 0.000021851 -0.000146924 0.000192591 -0.000013912 0.000290497 0.000021796 -0.000175291 0.000283613 0.000034429 0.000182473 0.000206074 0.000348245 -0.000009938 0.000085450 0.000097742 -0.000004503 -0.000036774 -0.000043246 -0.000004293 0.000571877 0.000436496 -0.000023869 102.0703 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000224753 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32258.inp" -scrdir="/scratch/" chk=000224753-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 000224753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 2 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 (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| 0.002400 0.000606 0.007781 0.002848 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.237834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 340.9681188864 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 3.728347 0.000000 3.700483 2.458096 0.000000 2.406499 2.835769 1.412141 0.000000 4.966713 3.829763 1.516185 2.560274 0.000000 1.399929 2.436312 2.440116 1.415485 3.847457 0.000000 4.161342 1.360726 1.425466 2.424970 2.556699 2.761615 0.000000 2.481243 1.363205 2.794489 2.441057 4.309553 1.416931 2.335153 0.000000 2.609003 3.930397 2.194173 1.094980 2.809625 2.170090 3.437164 3.430375 0.000000 5.643828 4.173482 2.176449 3.293081 1.106240 4.489835 2.876831 4.807084 3.580107 0.000000 5.642606 4.174112 2.176538 3.292154 1.106288 4.489092 2.877904 4.806929 3.578404 1.779321 0.000000 4.962442 4.634752 2.179242 2.673983 1.103804 4.083892 3.477690 4.854303 2.465912 1.785281 1.785247 0.000000 5.257629 2.087614 2.193554 3.428382 2.775389 3.857750 1.096724 3.308710 4.364297 2.830701 2.832846 3.846619 0.000000 2.766974 2.098677 3.893633 3.448079 5.408030 2.197116 3.315187 1.099591 4.352456 5.879411 5.879246 5.942453 4.180914 0.000000 0.989003 3.906582 4.419617 3.247353 5.785292 1.982842 4.621132 2.549847 3.580389 6.424613 6.423411 5.877001 5.694109 2.415076 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,4,7,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:15ON2C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s4;s2s3;s2s6;s4;s5;s5;s5;s7;s8;s1;/rC:;;;;;;;;;;;;;;; 3.6505321 1.7641749 1.1983851 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= 1953 NPrTT= 10059 LenC2= 1908 LenP2D= 7233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.51D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.208015583925 -362.243898941867 -0.035883357942 -362.319952080282 -0.076053138415 -362.326615043860 -0.006662963578 -362.331027387914 -0.004412344054 -362.331407561905 -0.000380173990 -362.331426145661 -0.000018583756 -362.331428742522 -0.000002596861 -362.331456062466 -0.000027319943 -362.331455901214 0.000000161252 -362.331456148608 -0.000000247394 -362.331456154467 -0.000000005858 -362.331456156753 -0.000000002286 -362.331456156864 -0.000000000111 -362.331456156871 -0.000000000007 -362.331456156872 -0.000000000001 -362.331456157 16 3.605966934839e+02 -1.526616339810e+03 4.627200712823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936249. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10929982. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 2.01D+02 8.70D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 5.54D+01 1.64D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 6.02D-01 1.04D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 3.14D-04 4.09D-03. 29 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 2.10D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 1.82D-12 1.66D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 3.59D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.663 -0.030 76.942 -0.001 0.001 35.843 192.745 8.625 163.015 -0.004 0.009 52.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT235.200S Fri Dec 1 22:52:16 2017 -18.80538 -14.00181 -9.97989 -9.93663 -9.93079 -9.92859 -9.91926 -9.90242 -0.98423 -0.86422 -0.74360 -0.70204 -0.63976 -0.57231 -0.57152 -0.49543 -0.46438 -0.44530 -0.38913 -0.38369 -0.36441 -0.36384 -0.35151 -0.33524 -0.32764 -0.31391 -0.24590 -0.21098 -0.20249 -0.05902 -0.04109 0.02337 0.08313 0.09071 0.09713 0.13070 0.13772 0.15299 0.16443 0.17282 0.17399 0.19838 0.22052 0.23890 0.24763 0.27338 0.27927 0.29448 0.30365 0.33330 0.33801 0.35713 0.35837 0.37910 0.39346 0.40444 0.40560 0.42611 0.44116 0.45501 0.48652 0.57628 0.58356 0.61084 0.63120 0.63185 0.64884 0.69058 0.71288 0.72316 0.82271 0.87365 0.88503 0.92979 0.95125 0.96833 0.99246 1.03174 1.05789 1.10452 1.15287 1.24329 1.25616 1.29501 1.46305 1.70317 22.29614 22.49287 22.59356 22.61006 22.63265 22.71626 31.51389 41.50475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.427213 0.009213 0.456371 -0.429010 -0.792272 0.300288 -0.458565 -0.464694 0.264312 0.236372 0.236413 0.228255 0.247773 0.232104 0.360654 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.066560 0.009213 0.456371 -0.164699 -0.091232 0.300288 -0.210793 -0.232589 0.00000 -1.26803149e-02 -5.50131426e-01 5.78358937e-04 1.00663350e+02 -2.99448634e-02 7.69418595e+01 -1.36437073e-03 1.21323695e-03 3.58427237e+01 -40.8423 -7.2015 -3.9066 -0.0005 0.0006 0.0006 11.1001 202.0470 214.1508 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 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 -40.1670 202.0445 214.1477 276.9246 362.8064 412.6394 455.6241 518.7437 532.5302 551.3870 697.5334 711.7832 853.4895 887.8505 914.9742 941.3978 996.8883 1000.9470 1049.3059 1136.5903 1148.9129 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