Gaussian 09 GINC-KIMIK2151 CBGUSER 000007508 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.07430000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9171.inp" -scrdir="/scratch/" chk=000007508.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 3 4 8 9 5 10 11 6 12 13 7 14 15 7 16 17 18 1.2265 1.5367 1.5415 1.5034 1.0971 1.5336 1.098 1.0967 1.5021 1.0964 1.0975 1.4991 1.0959 1.0965 1.3399 1.0861 1.0861 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 4 4 7 5 5 6 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 16 6 17 17 2 18 18 110.1051 111.575 109.1069 111.6729 108.5105 105.7071 112.6662 108.7897 110.4529 109.0474 109.0516 106.6442 113.8754 110.6029 109.0193 109.0808 107.5571 106.3935 113.1322 108.9028 109.87 109.3902 108.4409 106.9167 123.2514 117.5237 119.2249 123.194 117.5677 119.2376 123.447 120.7608 115.7859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 D47 D48 D49 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 2 2 2 10 10 10 11 11 11 2 2 12 12 13 13 3 3 14 14 15 15 4 4 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 18 1 18 1 18 7 14 15 7 14 15 7 14 15 7 16 7 16 7 16 6 17 6 17 6 17 5 17 5 17 56.6228 -64.4186 178.8508 -67.9634 170.9951 54.2646 175.6089 54.5674 -62.1632 -42.0581 -165.3098 78.0418 82.4717 -40.78 -157.4284 -161.4081 75.3402 -41.3082 121.6369 -59.2755 -2.067 177.0205 -119.8834 59.2042 -41.7165 -163.5797 79.6256 79.1778 -42.6854 -159.4801 -164.7307 73.4061 -43.3885 14.1095 -165.7928 138.1859 -41.7164 -106.8105 73.2872 12.4469 -167.2418 134.0364 -45.6523 -109.6977 70.6136 1.5184 -178.798 -178.5809 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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= 2346 NPrTT= 11826 LenC2= 2313 LenP2D= 8843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.35D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00479 0.00544 0.01252 0.01446 0.01796 0.02952 0.03218 0.04062 0.04159 0.04394 0.04991 0.05035 0.05353 0.05771 0.06141 0.07862 0.08289 0.09333 0.09496 0.09880 0.11906 0.14950 0.16001 0.16013 0.16335 0.17230 0.19517 0.21928 0.22606 0.24651 0.27695 0.28481 0.31510 0.32307 0.33359 0.33600 0.33885 0.33922 0.34028 0.34040 0.34102 0.34309 0.34558 0.35270 0.35595 0.56397 0.92088 RFO step: Lambda=-6.39584636D-07. 1 2 3 0.00190766 0.00000313 0.00000000 0.00000362 0.00000215 0.00000215 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 D44 D45 D46 D47 D48 D49 2.36683 2.94124 2.92165 2.88886 2.10573 2.92198 2.09029 2.09383 2.86987 2.09370 2.09584 2.86993 2.09293 2.10072 2.56749 2.07620 2.07579 2.12439 1.95710 1.91993 1.87754 1.97155 1.90852 1.82201 1.94361 1.88803 1.92349 1.90850 1.92784 1.87042 1.96762 1.89930 1.92098 1.90244 1.91300 1.85707 1.94980 1.91507 1.92230 1.91946 1.91011 1.84421 2.16595 2.03123 2.08590 2.14917 2.04692 2.08705 2.19664 2.10183 1.98442 1.01340 -1.08429 -3.12397 -1.19623 2.98927 0.94959 3.11248 1.01479 -1.02489 -0.67052 -2.78326 1.47119 1.51094 -0.60181 -2.63054 -2.75150 1.41894 -0.60979 2.45379 -0.71384 0.25230 -2.91532 -1.81943 1.29613 -0.80613 -2.93961 1.32049 1.27943 -0.85404 -2.87713 -2.94945 1.20025 -0.82283 0.16405 -2.96216 2.27501 -0.85120 -1.98212 1.17486 0.30742 -2.84393 2.43838 -0.71297 -1.82621 1.30563 0.02271 -3.10891 -3.13471 0.01685 0.00020 -0.00022 0.00019 0.00014 0.00005 0.00015 0.00003 0.00008 0.00002 0.00001 0.00008 -0.00001 0.00005 0.00004 0.00008 0.00004 0.00004 0.00009 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00014 -0.00147 0.00104 0.00069 0.00016 0.00062 0.00008 0.00040 0.00006 0.00007 0.00043 0.00032 0.00020 0.00008 0.00031 0.00018 0.00016 0.00023 0.00004 0.00076 0.00121 -0.00073 -0.00118 -0.00003 0.00035 0.00037 0.00054 0.00008 -0.00093 -0.00041 0.00024 -0.00028 -0.00036 0.00079 -0.00015 -0.00025 0.00032 -0.00036 -0.00032 -0.00021 0.00046 0.00008 -0.00025 0.00008 0.00017 -0.00011 0.00003 0.00007 -0.00027 0.00028 -0.00002 -0.00071 -0.00125 -0.00128 -0.00037 -0.00091 -0.00094 -0.00136 -0.00190 -0.00193 -0.00022 -0.00118 -0.00051 0.00025 -0.00070 -0.00004 -0.00097 -0.00192 -0.00126 0.00100 0.00133 0.00091 0.00124 0.00273 0.00306 0.00072 0.00101 0.00130 0.00145 0.00174 0.00203 0.00044 0.00073 0.00102 0.00064 0.00030 0.00099 0.00064 0.00105 0.00071 -0.00048 -0.00036 -0.00086 -0.00074 -0.00062 -0.00049 -0.00050 -0.00062 -0.00014 -0.00027 0.00005 -0.00030 0.00006 0.00018 0.00000 0.00022 0.00001 -0.00004 -0.00014 -0.00008 -0.00010 -0.00029 -0.00005 0.00000 -0.00009 -0.00007 -0.00003 0.00004 -0.00008 0.00006 0.00034 -0.00002 -0.00007 -0.00023 -0.00013 0.00025 0.00041 -0.00017 -0.00013 -0.00023 -0.00037 0.00008 -0.00043 0.00025 0.00023 0.00028 0.00002 -0.00009 0.00019 0.00007 -0.00018 -0.00001 0.00003 0.00009 -0.00013 0.00013 -0.00019 0.00005 0.00019 -0.00023 0.00003 0.00056 0.00069 0.00060 0.00060 0.00073 0.00064 0.00066 0.00078 0.00069 -0.00137 -0.00150 -0.00165 -0.00136 -0.00150 -0.00165 -0.00170 -0.00183 -0.00198 0.00351 0.00309 0.00357 0.00316 0.00381 0.00339 0.00051 0.00047 0.00043 0.00063 0.00059 0.00055 0.00016 0.00013 0.00009 0.00121 0.00217 0.00125 0.00221 0.00186 0.00282 -0.00067 -0.00201 -0.00072 -0.00207 -0.00080 -0.00215 -0.00024 0.00114 -0.00122 0.00016 0.00019 -0.00177 0.00110 0.00087 0.00016 0.00084 0.00009 0.00036 -0.00008 -0.00001 0.00033 0.00003 0.00015 0.00009 0.00022 0.00011 0.00013 0.00027 -0.00003 0.00082 0.00154 -0.00075 -0.00125 -0.00025 0.00023 0.00061 0.00095 -0.00010 -0.00107 -0.00064 -0.00012 -0.00020 -0.00079 0.00104 0.00007 0.00004 0.00035 -0.00045 -0.00013 -0.00014 0.00028 0.00007 -0.00021 0.00016 0.00004 0.00003 -0.00016 0.00012 -0.00008 0.00006 0.00002 -0.00014 -0.00056 -0.00068 0.00024 -0.00018 -0.00030 -0.00070 -0.00111 -0.00123 -0.00159 -0.00268 -0.00216 -0.00111 -0.00220 -0.00168 -0.00267 -0.00376 -0.00324 0.00451 0.00443 0.00448 0.00439 0.00654 0.00645 0.00123 0.00149 0.00174 0.00207 0.00233 0.00258 0.00061 0.00086 0.00111 0.00186 0.00247 0.00224 0.00285 0.00291 0.00352 -0.00115 -0.00237 -0.00158 -0.00281 -0.00142 -0.00264 -0.00073 0.00052 -0.00136 -0.00011 2.36701 2.93947 2.92275 2.88973 2.10589 2.92282 2.09038 2.09419 2.86979 2.09369 2.09617 2.86996 2.09308 2.10081 2.56771 2.07631 2.07592 2.12466 1.95707 1.92075 1.87909 1.97080 1.90727 1.82176 1.94384 1.88864 1.92444 1.90840 1.92677 1.86979 1.96750 1.89909 1.92019 1.90347 1.91307 1.85711 1.95015 1.91461 1.92217 1.91932 1.91038 1.84428 2.16574 2.03140 2.08594 2.14920 2.04676 2.08717 2.19656 2.10189 1.98444 1.01326 -1.08485 -3.12464 -1.19600 2.98909 0.94929 3.11178 1.01368 -1.02612 -0.67211 -2.78594 1.46903 1.50983 -0.60401 -2.63222 -2.75417 1.41518 -0.61303 2.45830 -0.70941 0.25678 -2.91093 -1.81289 1.30258 -0.80490 -2.93812 1.32223 1.28151 -0.85171 -2.87455 -2.94885 1.20112 -0.82172 0.16591 -2.95969 2.27724 -0.84835 -1.97921 1.17838 0.30627 -2.84630 2.43679 -0.71578 -1.82763 1.30299 0.02198 -3.10839 -3.13608 0.01674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000051 0.008557 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438946e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 3 4 8 9 5 10 11 6 12 13 7 14 15 7 16 17 18 1.2525 1.5564 1.5461 1.5287 1.1143 1.5462 1.1061 1.108 1.5187 1.1079 1.1091 1.5187 1.1075 1.1117 1.3587 1.0987 1.0985 1.1242 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 4 4 7 5 5 6 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 16 6 17 17 2 18 18 112.1338 110.0039 107.5754 112.9613 109.3502 104.3936 111.3607 108.1759 110.2076 109.3489 110.4569 107.1674 112.7365 108.8216 110.064 109.0015 109.6068 106.4022 111.7153 109.7252 110.1396 109.9769 109.441 105.6656 124.1 116.3811 119.5131 123.1385 117.28 119.5792 125.8582 120.4261 113.699 -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 = 0.0|-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 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 D44 D45 D46 D47 D48 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 2 2 2 10 10 10 11 11 11 2 2 12 12 13 13 3 3 14 14 15 15 4 4 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 18 1 18 1 18 7 14 15 7 14 15 7 14 15 7 16 7 16 7 16 6 17 6 17 6 17 5 17 5 58.0634 -62.1252 -178.9902 -68.539 171.2724 54.4074 178.3318 58.1432 -58.7218 -38.4177 -159.4691 84.2931 86.5703 -34.481 -150.7188 -157.6493 81.2994 -34.9384 140.5917 -40.8999 14.4559 -167.0357 -104.2457 74.2627 -46.1878 -168.4271 75.6587 73.3062 -48.933 -164.8473 -168.9913 68.7695 -47.1448 9.3995 -169.7191 130.3482 -48.7704 -113.567 67.3144 17.6139 -162.9449 139.7087 -40.8502 -104.6341 74.807 1.3015 -178.1274 -179.6059 -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 = 0.0|-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 = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.407751 0.000000 3.486558 1.536710 0.000000 2.779325 1.541477 2.523123 0.000000 3.692307 2.555343 1.533602 2.984426 0.000000 3.273069 2.550868 2.862838 1.502128 2.498382 0.000000 3.645386 2.891808 2.530922 2.501768 1.499093 1.339886 0.000000 1.226526 1.503408 2.514119 2.519545 3.107713 3.263611 3.476095 0.000000 3.061480 1.097128 2.160765 2.157239 3.491020 3.452089 3.911340 2.087341 0.000000 4.405530 2.157352 1.098042 2.781035 2.157951 3.151588 2.931747 3.446066 2.442557 0.000000 3.845957 2.177637 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85916 0.98048 0.84410 1.12789 1.16254 1.08780 0.37309 0.27015 0.32531 1.17427 0.81408 0.72816 0.57731 0.87338 0.88533 0.89738 0.06228 0.03215 0.09275 1.17426 0.81425 0.72373 0.63148 0.87350 0.89745 0.90157 0.12859 0.15922 0.15747 1.17422 0.81423 0.72498 0.64823 0.90625 0.88023 0.90970 0.15028 0.09282 0.15700 1.17422 0.81424 0.72660 0.62322 0.91055 0.89069 0.89587 0.15982 0.10243 0.13728 1.17442 0.81418 0.75279 0.48998 0.83073 0.93811 0.83131 0.13435 0.10636 0.10809 1.17440 0.81419 0.75049 0.49279 0.85881 0.89211 0.85619 0.18230 0.00939 0.17113 1.17464 0.81390 0.80026 0.46376 0.79808 0.90386 0.78744 0.14830 0.10568 0.11893 0.51557 0.25372 0.51697 0.25481 0.51862 0.26825 0.51248 0.25172 0.51546 0.27059 0.51666 0.26670 0.51603 0.26079 0.52100 0.27063 0.52138 0.26858 0.51919 0.30935 -1.1588 -2.1295 1.8799 3.0678 -50.8241 -45.9078 -48.5731 -3.3116 4.8096 1.9160 -2.3891 2.5272 -0.1381 -3.3116 4.8096 1.9160 -0.6137 7.8023 0.2421 0.8304 -6.8840 2.8439 -2.2260 -0.8032 -0.3524 4.1675 -566.1660 -347.1512 -231.6550 -8.4214 18.0785 -6.1058 -1.4074 -4.6967 -3.1512 -145.2652 -135.1103 -101.7138 0.6945 -1.1686 -3.1543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.479681 0.000000 3.643431 1.556437 0.000000 2.910261 1.546071 2.574126 0.000000 3.928849 2.562527 1.546244 3.040472 0.000000 3.586048 2.551791 2.876015 1.518667 2.531479 0.000000 3.993227 2.901051 2.536736 2.542812 1.518702 1.358660 0.000000 1.252470 1.528718 2.527321 2.563468 3.099484 3.340189 3.537971 0.000000 3.030356 1.114304 2.170617 2.184875 3.506107 3.471646 3.933425 2.103699 0.000000 4.547487 2.172581 1.106135 2.813953 2.178934 3.113081 2.890984 3.468460 2.462298 0.000000 3.961260 2.200356 1.108006 3.531134 2.194566 3.940500 3.488699 2.732770 2.498245 1.781775 0.000000 2.494181 2.173276 3.494275 1.107936 3.894235 2.151639 3.296170 2.626196 2.652707 3.865809 4.334136 0.000000 3.883736 2.190181 3.029890 1.109069 3.713369 2.160270 3.214527 3.462626 2.380226 2.862592 3.979360 1.775252 0.000000 5.017433 3.511966 2.184828 3.975730 1.107532 3.339596 2.163879 4.134700 4.327609 2.444332 2.589283 4.909924 4.478132 0.000000 3.614017 2.944571 2.193240 3.606305 1.111654 3.149638 2.160108 2.903009 3.917658 3.090386 2.461329 4.241623 4.464014 1.768417 0.000000 4.241692 3.542155 3.964685 2.235226 3.523718 1.098680 2.126913 4.239818 4.378882 4.102259 5.037229 2.512475 2.631888 4.227495 4.088563 0.000000 4.842369 3.994656 3.525407 3.531380 2.245508 2.127434 1.098460 4.512217 5.031799 3.804929 4.398106 4.182382 4.140095 2.502371 2.690365 2.442176 0.000000 2.063628 2.232095 2.690332 3.552150 3.299478 4.224285 4.132745 1.124181 2.591998 3.701754 2.429286 3.736459 4.376464 4.180412 2.891866 5.196606 5.055736 0.000000 2.9404283 1.8086229 1.5472378 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= 100 100 100 100 100 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= 2346 NPrTT= 11826 LenC2= 2310 LenP2D= 8783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.51D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -347.271382246834 -347.335777391650 -0.064395144816 -347.410233367424 -0.074455975774 -346.983719685038 0.426513682386 -347.416465232074 -0.432745547036 -347.463080430683 -0.046615198608 -347.463242177288 -0.000161746606 -347.463258393795 -0.000016216507 -347.463259589366 -0.000001195571 -347.463244012978 0.000015576389 -347.463244175743 -0.000000162766 -347.463244125010 0.000000050733 -347.463244230068 -0.000000105058 -347.463244234732 -0.000000004664 -347.463244235165 -0.000000000433 -347.463244235218 -0.000000000054 -347.463244235223 -0.000000000005 -347.463244235 17 3.461098618983e+02 -1.552828911905e+03 4.875139818672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13749714. IVT= 50386 IEndB= 50386 NGot= 2818572288 MDV= 2805768128 LenX= 2805768128 LenY= 2805757687 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55921175e-01 -8.37811188e-01 7.39602714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015586851 0.030826939 -0.024949834 -0.006576810 0.010914839 0.004311348 -0.002102544 -0.006853895 0.000261447 -0.000358343 0.000830033 0.004201406 0.001506378 0.000254733 -0.000632892 0.005310572 0.005177957 0.003533177 -0.007668448 -0.004216657 -0.004385398 -0.009087595 -0.015986574 0.013136226 0.003650952 -0.005544637 0.007797872 -0.001862902 0.000644434 0.005229636 0.002877215 -0.007387005 -0.000073003 0.005597001 0.002975547 -0.000684348 -0.000710986 0.000194046 0.009245614 -0.005788679 -0.005012715 -0.001800325 0.002793442 -0.004224116 -0.008305647 -0.000428663 0.008383868 0.000268755 -0.006171297 0.001539128 -0.005781141 0.003433856 -0.012515927 -0.001372894 0.030826939 0.008096992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.468830605250 -347.468909105901 -0.000078500650 -347.468908792398 0.000000313503 -347.468909798087 -0.000001005689 -347.468910389394 -0.000000591307 -347.468910430124 -0.000000040729 -347.468910431261 -0.000000001137 -347.468910431384 -0.000000000124 -347.468910431390 -0.000000000005 -347.468910431385 0.000000000005 -347.468910431 10 3.456475311641e+02 -1.539763268740e+03 4.812247076100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13748484. IVT= 50386 IEndB= 50386 NGot= 2818572288 MDV= 2805768128 LenX= 2805768128 LenY= 2805757687 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= 5050 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 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 -18.768742 -9.988169 -9.919921 -9.908307 -9.902882 -9.899951 -9.897241 -9.896341 -0.960003 -0.765094 -0.688249 -0.676209 -0.588064 -0.558964 -0.513517 -0.453655 -0.446785 -0.418022 -0.405098 -0.372058 -0.371779 -0.354949 -0.347410 -0.342312 -0.325216 -0.310994 -0.284214 -0.273621 -0.209767 -0.205892 -0.076620 -0.011422 0.093328 0.099179 0.100353 0.111042 0.121729 0.136173 0.147160 0.153330 0.156648 0.167684 0.172376 0.190948 0.193809 0.208557 0.230014 0.247300 0.266682 0.283335 0.298413 0.302653 0.319044 0.333958 0.336612 0.356602 0.369327 0.373120 0.387881 0.406383 0.419867 0.441378 0.448624 0.455668 0.473504 0.514214 0.524403 0.551376 0.580832 0.646670 0.656277 0.697652 0.727726 0.752414 0.808470 0.844671 0.901724 0.929456 0.949683 0.996158 1.000817 1.057062 1.088980 1.110350 1.128834 1.160669 1.182520 1.199212 1.284188 1.339360 1.443239 1.664067 22.378121 22.460425 22.569620 22.604779 22.641494 22.653171 22.719087 41.512837 29.117235 15.956194 15.957314 15.958359 15.957846 15.957394 15.956602 15.957673 2.684653 1.378297 1.542044 1.436719 1.536901 1.414839 1.407085 1.075910 1.115101 1.259395 1.247490 1.247098 1.775125 1.472136 1.171843 1.184841 1.663683 1.299282 1.405393 1.354320 1.161942 2.171052 1.998408 1.350368 1.096390 1.221762 1.187223 1.271158 1.149010 1.111829 1.143912 1.288675 1.146935 1.260399 1.309711 1.403702 1.293414 0.986169 1.492024 1.527182 1.133601 1.447454 1.446637 1.361149 1.384651 1.805545 1.361557 1.426186 1.384899 1.618570 1.933316 2.184717 1.616807 1.886287 2.465689 1.779212 2.210984 3.082565 2.564698 2.031281 1.995127 2.561891 2.224954 1.790205 2.187077 2.613725 2.684558 2.839580 2.970222 3.039221 3.052754 3.056216 3.174174 2.825821 2.624394 2.645484 2.696088 2.721073 2.628637 2.618879 2.695513 2.795348 2.892973 4.949280 57.410904 57.398504 57.405653 57.412361 57.384443 57.388719 57.381170 105.845809 3.456475311641D+02 PT484.800S 2017-04-14T22:03:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.163042 -0.137077 -0.461535 -0.457933 -0.434912 -0.180336 -0.201822 -0.114852 0.230709 0.228227 0.213130 0.235796 0.213944 0.216644 0.223182 0.208375 0.210037 0.171465 0.00000 -9.89995 -9.89724 -9.89634 -0.96000 -0.76509 -0.68825 -0.67621 -0.58806 -0.55896 -0.51352 -0.45365 -0.44678 -0.41802 -0.40510 -0.37206 -0.37178 -0.35495 -0.34741 -0.34231 -0.32522 -0.31099 -0.28421 -0.27362 -0.20977 -0.20589 -0.07662 -0.01142 0.09333 0.09918 0.10035 0.11104 0.12173 0.13617 0.14716 0.15333 0.15665 0.16768 0.17238 0.19095 0.19381 0.20856 0.23001 0.24730 0.26668 0.28333 0.29841 0.30265 0.31904 0.33396 0.33661 0.35660 0.36933 0.37312 0.38788 0.40638 0.41987 0.44138 0.44862 0.45567 0.47350 0.51421 0.52440 0.55138 0.58083 0.64667 0.65628 0.69765 0.72773 0.75241 0.80847 0.84467 0.90172 0.92946 0.94968 0.99616 1.00082 1.05706 1.08898 1.11035 1.12883 1.16067 1.18252 1.19921 1.28419 1.33936 1.44324 1.66407 22.37812 22.46042 22.56962 22.60478 22.64149 22.65317 22.71909 41.51284 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 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-0.74978 -1.26374 -0.35235 -1.37447 1.20127 0.54514 -0.14323 0.88370 0.74274 0.55946 2.25927 0.07734 -0.72676 -1.10279 -1.30844 -0.27576 1.28135 0.23802 0.39251 0.57432 -1.26901 -0.11124 -0.11155 0.04672 0.01315 0.00548 0.00064 -0.00199 -0.11356 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13257 0.85912 0.98273 0.85340 1.08017 1.18366 1.09329 0.34100 0.29568 0.35853 1.17432 0.81410 0.72612 0.59119 0.86326 0.87999 0.88540 0.06922 0.02565 0.09538 1.17430 0.81427 0.72202 0.64683 0.87351 0.88760 0.89165 0.14074 0.15797 0.15624 1.17425 0.81425 0.72282 0.66516 0.89994 0.87384 0.90690 0.14394 0.09975 0.15942 1.17427 0.81427 0.72431 0.64324 0.90613 0.88053 0.88628 0.15166 0.10865 0.13441 1.17446 0.81421 0.75222 0.50826 0.82819 0.92766 0.82235 0.12878 0.10502 0.11834 1.17445 0.81422 0.75092 0.50972 0.85574 0.88134 0.84443 0.17882 0.01014 0.17376 1.17472 0.81391 0.80009 0.48513 0.77006 0.90917 0.76949 0.13459 0.10899 0.13405 0.50766 0.25743 0.51325 0.26190 0.51377 0.27998 0.50605 0.24967 0.51071 0.27603 0.51230 0.27442 0.50994 0.27136 0.51554 0.28151 0.51573 0.27818 0.51051 0.32691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.180164 -0.124634 -0.465127 -0.460274 -0.423731 -0.179492 -0.193537 -0.100199 0.234907 0.224858 0.206242 0.244288 0.213258 0.213276 0.218703 0.202951 0.206092 0.162582 0.00000 -6.65233022e-01 -8.04757576e-01 6.40446947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6909 -2.0455 1.6279 3.1133 -53.7317 -45.8218 -47.9883 -3.6422 4.8756 1.8013 -4.5511 3.3588 1.1923 -3.6422 4.8756 1.8013 -13.1610 7.5689 -2.3555 -0.4242 -7.4837 2.2429 -1.9257 -0.3655 -1.2012 3.3784 -644.1092 -353.6552 -225.2689 -12.8036 24.9084 -6.9933 -7.0742 -6.1653 -9.1194 -155.1313 -142.1111 -101.5742 -1.3954 -2.0277 -2.2161 0 -347.4689104 1.639E-9 1.201E-4 -3.383645,2.4971835,0.8864615,-2.707903,3.6248897,1.3391904 C01 [X(C7H10O1)] -0.665233 -0.8047576 0.6404469 @ 0.000108560 0.000153993 -0.000057757 -0.000320990 -0.000454080 0.000018062 0.000314641 0.000273863 0.000175113 -0.000040755 0.000268772 -0.000116221 -0.000014539 0.000106655 -0.000171349 0.000004240 0.000009658 0.000083348 -0.000064063 -0.000067221 0.000053942 0.000039457 -0.000027005 0.000042203 0.000058748 0.000056862 0.000046265 -0.000032648 -0.000048196 0.000007785 -0.000047642 -0.000106470 -0.000042663 0.000027891 -0.000015961 0.000060317 -0.000023117 -0.000080148 0.000094051 -0.000038810 -0.000019590 0.000013896 0.000009458 -0.000020576 -0.000047615 0.000029731 0.000046946 -0.000050291 0.000007839 0.000015791 -0.000077601 -0.000018001 -0.000093293 -0.000031484 100.07430000000001 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000007508 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12052.inp" -scrdir="/scratch/" chk=000007508-Freq.chk nprocshared=12 mem=21GB #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 000007508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 1 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 (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| 0.000791 0.000185 0.035537 0.014441 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.373867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 365.4221376625 100 232 100 30 30 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 0 100.07430000000001 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.479681 0.000000 3.643430 1.556437 0.000000 2.910260 1.546071 2.574126 0.000000 3.928848 2.562527 1.546244 3.040472 0.000000 3.586047 2.551791 2.876014 1.518667 2.531479 0.000000 3.993226 2.901051 2.536736 2.542813 1.518703 1.358660 0.000000 1.252470 1.528718 2.527321 2.563468 3.099483 3.340189 3.537971 0.000000 3.030355 1.114304 2.170617 2.184874 3.506106 3.471645 3.933425 2.103698 0.000000 4.547487 2.172581 1.106135 2.813953 2.178933 3.113080 2.890984 3.468460 2.462298 0.000000 3.961259 2.200356 1.108006 3.531134 2.194565 3.940500 3.488700 2.732769 2.498245 1.781775 0.000000 2.494181 2.173276 3.494274 1.107936 3.894235 2.151638 3.296169 2.626197 2.652706 3.865809 4.334136 0.000000 3.883735 2.190182 3.029890 1.109069 3.713368 2.160270 3.214528 3.462627 2.380227 2.862593 3.979360 1.775252 0.000000 5.017433 3.511966 2.184829 3.975730 1.107532 3.339596 2.163880 4.134700 4.327609 2.444332 2.589283 4.909924 4.478132 0.000000 3.614017 2.944570 2.193240 3.606305 1.111654 3.149638 2.160108 2.903009 3.917658 3.090386 2.461328 4.241622 4.464014 1.768417 0.000000 4.241691 3.542154 3.964684 2.235226 3.523718 1.098680 2.126913 4.239818 4.378881 4.102258 5.037229 2.512474 2.631887 4.227495 4.088563 0.000000 4.842369 3.994656 3.525407 3.531380 2.245509 2.127435 1.098460 4.512218 5.031799 3.804929 4.398106 4.182382 4.140094 2.502372 2.690366 2.442175 0.000000 2.063629 2.232094 2.690332 3.552150 3.299478 4.224285 4.132745 1.124180 2.591997 3.701754 2.429286 3.736459 4.376465 4.180412 2.891866 5.196605 5.055736 0.000000 C7H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,6,5,4,3,8,2,1/CRV:1.3,2.3,6.3,8.1/rA:18O1CCCCC3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 2.9404287 1.8086232 1.5472380 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= 2346 NPrTT= 11826 LenC2= 2310 LenP2D= 8783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.51D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -347.287401651893 -347.346594793290 -0.059193141397 -347.408357076587 -0.061762283297 -346.998192520409 0.410164556178 -347.427164679928 -0.428972159519 -347.468240087372 -0.041075407444 -347.468802864819 -0.000562777446 -347.468826974611 -0.000024109792 -347.468829866148 -0.000002891536 -347.468880722371 -0.000050856223 -347.468880618334 0.000000104036 -347.468880924376 -0.000000306041 -347.468880986628 -0.000000062253 -347.468880997936 -0.000000011307 -347.468880999247 -0.000000001311 -347.468880999265 -0.000000000018 -347.468880999262 0.000000000003 -347.468880999 17 3.456477037556e+02 -1.539763456545e+03 4.812247341274e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13748652. IVT= 50554 IEndB= 50554 NGot= 2818572288 MDV= 2805767960 LenX= 2805767960 LenY= 2805757519 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= 5050 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13746028. 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= 5050 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= 3.68D-15 1.75D-09 XBig12= 8.76D+01 4.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 2.13D+01 1.46D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 4.11D-02 2.88D-02. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 1.27D-05 3.37D-04. 26 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 1.08D-09 3.09D-06. 3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 3.26D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.304 4.841 77.466 3.403 2.666 63.809 114.155 22.810 139.406 3.756 6.312 113.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT308.800S 2017-04-14T22:04:24.000+02:00 -18.76874 -9.98816 -9.91991 -9.90831 -9.90289 -9.89994 -9.89724 -9.89634 -0.96000 -0.76509 -0.68825 -0.67621 -0.58806 -0.55897 -0.51351 -0.45364 -0.44678 -0.41802 -0.40510 -0.37206 -0.37178 -0.35495 -0.34741 -0.34232 -0.32521 -0.31100 -0.28422 -0.27362 -0.20977 -0.20589 -0.07661 -0.01142 0.09334 0.09918 0.10035 0.11104 0.12172 0.13617 0.14716 0.15333 0.15665 0.16768 0.17237 0.19094 0.19381 0.20855 0.23001 0.24730 0.26668 0.28334 0.29843 0.30264 0.31906 0.33395 0.33660 0.35659 0.36930 0.37313 0.38788 0.40637 0.41988 0.44147 0.44862 0.45567 0.47352 0.51421 0.52440 0.55137 0.58080 0.64666 0.65627 0.69768 0.72774 0.75243 0.80847 0.84466 0.90173 0.92945 0.94967 0.99615 1.00082 1.05707 1.08897 1.11035 1.12884 1.16066 1.18251 1.19922 1.28420 1.33936 1.44324 1.66407 22.37813 22.46043 22.56963 22.60478 22.64150 22.65318 22.71909 41.51284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.180161 -0.123973 -0.465660 -0.460473 -0.423724 -0.179415 -0.193646 -0.100318 0.234823 0.224944 0.206340 0.244300 0.213252 0.213337 0.218751 0.202936 0.206118 0.162568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.180161 0.110850 -0.034376 -0.002921 0.008365 0.023521 0.012472 0.062250 0.00000 -6.65218494e-01 -6.90756602e-01 7.62048635e-01 7.13038843e+01 4.84104262e+00 7.74656690e+01 3.40280663e+00 2.66604805e+00 6.38093411e+01 -24.8366 -14.0814 -5.1314 0.0008 0.0010 0.0010 71.7186 100.8844 176.6274 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 71.6057 100.8160 176.5944 260.2596 332.8873 378.9465 477.2055 524.2389 594.0881 670.7273 739.0833 770.6954 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