Gaussian 09 GINC-KIMIK2035 CBGUSER 000140595 EM64L-G09RevD.01 13-Jul-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 104.063 0 1 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31906.inp" -scrdir="/scratch/" chk=000140595.chk nprocshared=4 mem=7GB #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 000140595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 21 5 22 4 6 9 5 10 11 7 12 8 13 14 15 16 17 18 19 20 1.4258 0.972 1.4249 0.9726 1.5362 1.5351 1.0968 1.5354 1.0971 1.0972 1.5234 1.0945 1.5233 1.0972 1.0963 1.0941 1.0956 1.0955 1.0943 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 3 5 1 1 1 4 4 6 3 3 3 5 5 10 2 2 2 4 4 7 3 3 3 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 22 4 6 9 6 9 9 5 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.8302 107.9613 108.7768 109.7763 107.3796 113.0535 109.8914 107.8091 112.8351 109.3876 108.4418 108.593 109.7 107.76 109.1306 108.7336 107.8904 111.1413 111.0548 108.8056 114.4863 109.0528 109.36 107.5754 108.9824 107.1235 111.2807 111.1529 110.3139 108.697 108.6155 106.6322 111.2576 110.2244 110.7827 107.9597 108.3564 108.1531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 21 21 21 22 22 22 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 6 9 4 7 12 5 10 11 5 10 11 5 10 11 8 13 14 8 13 14 8 13 14 2 7 12 2 7 12 2 7 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 75.6918 -160.1302 -43.1874 -59.7423 61.64 179.4902 -59.1524 61.8409 179.1135 178.6344 -60.3723 56.9003 58.1393 179.1326 -63.5948 56.844 -63.7081 179.4511 178.4964 57.9443 -58.8966 -59.8292 179.6187 62.7778 -59.0951 -179.0032 59.7177 179.4604 59.5523 -61.7269 61.9258 -57.9823 -179.2614 178.6627 -60.033 58.0335 -61.1936 60.1107 178.1772 61.3942 -177.3015 -59.235 -61.8036 178.4658 58.799 59.5637 -60.1669 -179.8337 175.3849 55.6544 -64.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2831 LenP2D= 10111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.46D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00308 0.00436 0.00449 0.00594 0.01206 0.02280 0.03457 0.03566 0.04107 0.04576 0.04827 0.04946 0.05324 0.05379 0.05526 0.05574 0.05634 0.05661 0.07759 0.07842 0.08358 0.08420 0.12161 0.12961 0.15367 0.15816 0.15996 0.16000 0.16013 0.16027 0.16305 0.17017 0.18316 0.18649 0.20053 0.20430 0.22579 0.27052 0.28035 0.29515 0.29843 0.30405 0.33708 0.33977 0.33984 0.34028 0.34110 0.34194 0.34248 0.34287 0.34315 0.34355 0.34470 0.35004 0.37829 0.40666 0.43172 0.51681 0.53095 RFO step: Lambda=-7.42311805D-07. 1 2 3 0.00167797 0.00000182 0.00000000 0.00000189 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D50 D51 2.78337 1.88502 2.82324 1.87273 2.94500 2.90499 2.10612 2.92131 2.09530 2.09791 2.90053 2.08343 2.91390 2.09401 2.09579 2.08952 2.09371 2.08602 2.08452 2.08916 2.09174 1.84743 1.90202 1.94934 1.86768 1.89883 1.95638 1.89095 1.89949 1.97536 1.91785 1.90649 1.87373 1.92093 1.86618 1.93967 1.93058 1.78243 1.97749 1.90285 1.92080 1.97206 1.87893 1.89704 1.91860 1.92578 1.86794 1.93411 1.93991 1.92816 1.87634 1.89095 1.89264 1.91860 1.94237 1.93969 1.89455 1.88543 1.88153 1.11834 -3.01772 -0.96814 -1.18815 1.02429 3.06806 -0.54499 1.54937 -2.69170 -2.64080 -0.54644 1.49568 1.54613 -2.64270 -0.60058 1.13723 -0.98461 -3.00218 -3.00320 1.15814 -0.85942 -0.91193 -3.03376 1.23185 -0.72669 -2.91312 1.22474 -2.84608 1.25067 -0.89465 1.41201 -0.77443 -2.91975 3.06094 -1.13691 0.96498 -1.03094 1.05439 -3.12690 1.10443 -3.09342 -0.99152 -0.97813 -3.07766 1.10828 1.12118 -0.97835 -3.07560 -3.10584 1.07781 -1.01943 0.00002 0.00006 0.00005 0.00017 0.00012 0.00011 -0.00004 -0.00018 0.00000 0.00001 0.00000 -0.00001 -0.00009 -0.00004 0.00001 0.00003 -0.00003 -0.00008 0.00000 -0.00006 0.00003 0.00017 -0.00009 -0.00004 -0.00002 0.00002 0.00008 -0.00004 0.00000 -0.00020 0.00009 0.00004 0.00007 0.00007 -0.00005 -0.00011 0.00003 0.00000 0.00008 -0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00000 0.00001 -0.00009 0.00003 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00005 0.00007 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00002 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00003 -0.00004 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00010 -0.00004 0.00011 0.00030 -0.00017 0.00010 -0.00006 -0.00039 0.00005 0.00013 -0.00004 0.00017 0.00005 -0.00010 0.00020 0.00002 0.00009 -0.00001 0.00004 0.00005 0.00008 -0.00029 -0.00020 -0.00050 0.00001 -0.00004 0.00019 0.00000 0.00034 -0.00036 0.00016 0.00000 -0.00008 0.00021 0.00010 0.00000 0.00006 -0.00023 0.00011 -0.00018 0.00022 0.00006 -0.00030 -0.00017 0.00020 0.00012 0.00008 -0.00051 0.00007 0.00007 -0.00004 0.00016 0.00027 -0.00012 0.00018 -0.00023 0.00024 -0.00006 0.00000 0.00129 0.00124 0.00162 0.00031 0.00049 0.00064 -0.00001 -0.00023 -0.00002 0.00019 -0.00003 0.00018 -0.00036 -0.00058 -0.00037 0.00177 0.00169 0.00185 0.00128 0.00120 0.00136 0.00164 0.00156 0.00172 -0.00063 -0.00079 -0.00100 -0.00055 -0.00071 -0.00093 -0.00074 -0.00090 -0.00111 -0.00049 -0.00084 -0.00040 -0.00036 -0.00071 -0.00027 -0.00036 -0.00071 -0.00027 0.00006 -0.00027 -0.00024 -0.00015 -0.00048 -0.00045 0.00015 -0.00018 -0.00015 -0.00018 0.00018 0.00006 0.00026 0.00089 0.00037 -0.00004 -0.00042 -0.00001 -0.00002 0.00007 -0.00005 -0.00031 -0.00010 0.00001 0.00008 -0.00010 -0.00024 0.00001 -0.00019 0.00007 0.00125 -0.00033 0.00048 -0.00026 0.00004 0.00015 -0.00032 -0.00011 -0.00021 0.00058 -0.00025 0.00044 -0.00015 -0.00041 -0.00075 -0.00003 -0.00037 0.00035 0.00018 0.00056 -0.00017 -0.00072 0.00031 0.00008 0.00029 0.00021 -0.00064 0.00020 0.00015 -0.00008 0.00022 0.00016 -0.00022 0.00017 -0.00031 0.00029 -0.00004 0.00012 -0.00105 -0.00073 -0.00097 0.00372 0.00359 0.00402 0.00078 0.00161 0.00130 0.00067 0.00150 0.00119 0.00091 0.00174 0.00144 -0.00183 -0.00133 -0.00135 -0.00131 -0.00081 -0.00083 -0.00169 -0.00118 -0.00120 -0.00088 -0.00051 -0.00161 -0.00179 -0.00142 -0.00252 -0.00147 -0.00110 -0.00220 -0.00107 -0.00147 -0.00103 -0.00183 -0.00222 -0.00179 -0.00093 -0.00132 -0.00088 0.00009 -0.00024 -0.00030 -0.00089 -0.00122 -0.00128 -0.00040 -0.00073 -0.00079 -0.00009 0.00015 0.00017 0.00057 0.00071 0.00048 -0.00010 -0.00081 0.00003 0.00011 0.00003 0.00013 -0.00025 -0.00020 0.00021 0.00010 -0.00001 -0.00025 0.00005 -0.00015 0.00015 0.00097 -0.00054 -0.00002 -0.00025 0.00000 0.00035 -0.00031 0.00024 -0.00057 0.00075 -0.00026 0.00036 0.00005 -0.00031 -0.00075 0.00003 -0.00060 0.00045 0.00000 0.00078 -0.00011 -0.00103 0.00014 0.00028 0.00042 0.00029 -0.00115 0.00027 0.00022 -0.00012 0.00038 0.00043 -0.00034 0.00035 -0.00054 0.00053 -0.00010 0.00012 0.00025 0.00050 0.00065 0.00402 0.00408 0.00467 0.00077 0.00138 0.00129 0.00086 0.00146 0.00137 0.00055 0.00116 0.00107 -0.00006 0.00037 0.00050 -0.00003 0.00040 0.00053 -0.00005 0.00038 0.00051 -0.00151 -0.00130 -0.00262 -0.00234 -0.00213 -0.00345 -0.00220 -0.00200 -0.00331 -0.00157 -0.00230 -0.00143 -0.00219 -0.00293 -0.00206 -0.00129 -0.00203 -0.00116 0.00015 -0.00051 -0.00054 -0.00104 -0.00170 -0.00173 -0.00026 -0.00092 -0.00094 2.78328 1.88517 2.82341 1.87329 2.94571 2.90547 2.10602 2.92050 2.09533 2.09802 2.90056 2.08356 2.91365 2.09382 2.09601 2.08962 2.09369 2.08577 2.08458 2.08902 2.09189 1.84840 1.90148 1.94933 1.86744 1.89883 1.95673 1.89063 1.89973 1.97479 1.91860 1.90623 1.87409 1.92099 1.86587 1.93892 1.93061 1.78183 1.97794 1.90285 1.92157 1.97195 1.87790 1.89718 1.91887 1.92620 1.86823 1.93296 1.94019 1.92837 1.87621 1.89133 1.89307 1.91825 1.94272 1.93915 1.89508 1.88533 1.88165 1.11858 -3.01722 -0.96749 -1.18413 1.02837 3.07272 -0.54422 1.55075 -2.69041 -2.63994 -0.54497 1.49705 1.54668 -2.64154 -0.59951 1.13716 -0.98424 -3.00168 -3.00323 1.15854 -0.85889 -0.91197 -3.03338 1.23237 -0.72820 -2.91442 1.22212 -2.84842 1.24854 -0.89809 1.40980 -0.77642 -2.92306 3.05937 -1.13921 0.96355 -1.03313 1.05147 -3.12895 1.10314 -3.09544 -0.99268 -0.97798 -3.07817 1.10774 1.12014 -0.98005 -3.07732 -3.10610 1.07690 -1.02037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000053 0.007087 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.316086e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 21 5 22 4 6 9 5 10 11 7 12 8 13 14 15 16 17 18 19 20 1.4729 0.9975 1.494 0.991 1.5584 1.5373 1.1145 1.5459 1.1088 1.1102 1.5349 1.1025 1.542 1.1081 1.109 1.1057 1.1079 1.1039 1.1031 1.1055 1.1069 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 5 1 1 1 4 4 6 3 3 3 5 5 10 2 2 2 4 4 7 3 3 3 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 22 4 6 9 6 9 9 5 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 105.85 108.9776 111.6892 107.0103 108.795 112.0924 108.3433 108.8327 113.1799 109.8849 109.2338 107.357 110.0613 106.9243 111.1347 110.6141 102.1256 113.3016 109.0252 110.0535 112.9909 107.6546 108.6925 109.9274 110.339 107.0253 110.8164 111.1489 110.4752 107.5062 108.3432 108.4404 109.9274 111.2898 111.136 108.5495 108.0271 107.8036 -DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 D50 21 21 21 22 22 22 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 13 13 13 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 6 9 4 7 12 5 10 11 5 10 11 5 10 11 8 13 14 8 13 14 8 13 14 2 7 12 2 7 12 2 7 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 64.076 -172.9027 -55.4701 -68.0761 58.6877 175.7868 -31.2258 88.7723 -154.2232 -151.3065 -31.3085 85.696 88.5866 -151.4153 -34.4108 65.1583 -56.4141 -172.0122 -172.0708 66.3568 -49.2414 -52.2495 -173.8219 70.5799 -41.6364 -166.9097 70.1724 -163.0683 71.6584 -51.2595 80.902 -44.3713 -167.2892 175.3789 -65.1402 55.2894 -59.0686 60.4124 -179.158 63.2794 -177.2397 -56.81 -56.0428 -176.3371 63.4998 64.2387 -56.0556 -176.2187 -177.9516 61.7541 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454507 0.000000 1.425813 2.934465 0.000000 2.408901 2.412821 1.536171 0.000000 2.928951 1.424926 2.558863 1.535359 0.000000 2.422905 4.344444 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13227 0.85955 0.93918 0.91244 1.22803 1.09523 1.14693 0.45233 0.29777 0.39541 1.13227 0.85957 0.94140 0.89546 1.35381 1.14889 0.96972 0.53841 0.39837 0.18661 1.17440 0.81410 0.74354 0.51984 0.90246 0.85897 0.80334 0.03086 0.11336 0.02264 1.17428 0.81412 0.72876 0.60247 0.87181 0.88698 0.92246 0.05098 0.13373 0.28718 1.17439 0.81412 0.74266 0.51235 0.90086 0.85786 0.80747 0.05646 0.14571 0.08666 1.17426 0.81421 0.72783 0.59448 0.86149 0.89102 0.92711 0.04762 0.15295 0.19976 1.17422 0.81426 0.72866 0.67665 0.89501 0.91218 0.92250 0.17270 0.19562 0.22996 1.17421 0.81435 0.72602 0.67366 0.88086 0.91107 0.93311 0.15510 0.18698 0.24777 0.52287 0.28261 0.51411 0.26614 0.51689 0.29037 0.52379 0.23931 0.51680 0.27589 0.51795 0.28576 0.51339 0.26774 0.51460 0.28614 0.51248 0.24517 0.51215 0.23863 0.51587 0.27220 0.51595 0.28166 0.49760 0.15087 0.49805 0.17091 -1.2068 1.6652 -1.2746 2.4195 -52.9206 -51.7395 -50.0090 -1.6532 -2.3781 -1.8917 -1.3643 -0.1831 1.5474 -1.6532 -2.3781 -1.8917 -5.6075 -9.7922 -8.3737 3.9526 8.5228 -0.5552 -10.4766 -0.0569 6.8641 6.5160 -1475.5834 -229.8052 -167.9519 14.6716 12.9740 4.3852 -10.1628 20.9654 4.1158 -297.7378 -266.4286 -64.0283 -6.6777 -4.8571 2.6040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806277 0.000000 1.472894 2.879126 0.000000 2.508931 2.507444 1.558426 0.000000 2.813751 1.493996 2.591341 1.545891 0.000000 2.420193 4.401791 1.537254 2.567857 3.890387 0.000000 4.344583 2.490506 3.953130 2.573499 1.534896 5.124849 0.000000 2.987618 5.312035 2.567588 3.948361 5.131473 1.541970 6.477334 0.000000 2.114075 2.906723 1.114511 2.182670 3.066447 2.170576 4.323442 2.746034 0.000000 3.008161 3.423062 2.198536 1.108784 2.154500 2.626221 2.887511 4.148030 3.061149 0.000000 3.413049 2.940725 2.191128 1.110167 2.190810 3.027379 2.719108 4.343413 2.358664 1.782847 0.000000 2.642287 2.034579 2.910279 2.171745 1.102503 4.063232 2.175302 5.250442 3.616404 2.413665 3.085546 0.000000 2.600511 4.757143 2.150413 2.833019 4.012106 1.108105 5.206886 2.184101 3.070677 2.498355 3.514347 3.926058 0.000000 3.378906 4.865770 2.164700 2.711552 4.222930 1.109047 5.217415 2.190077 2.559887 2.663284 2.792970 4.588088 1.782564 0.000000 4.798291 3.453405 4.334657 2.832635 2.187420 5.250412 1.105727 6.713697 4.882101 2.712413 2.997155 2.548597 5.157359 5.242598 0.000000 4.860844 2.804086 4.212579 2.849149 2.193298 5.378598 1.107943 6.694411 4.341598 3.324669 2.548149 3.102689 5.645513 5.300040 1.785273 0.000000 4.885175 2.714010 4.759221 3.526365 2.181696 6.023311 1.103872 7.308611 5.098138 3.858119 3.761488 2.501040 6.062711 6.222855 1.791486 1.794380 0.000000 2.627725 5.221750 2.789400 4.278396 5.201252 2.180347 6.660303 1.103083 3.024322 4.533254 4.863281 5.148071 2.547830 3.101286 6.969207 6.996763 7.368623 0.000000 3.949404 6.345813 3.527628 4.761201 6.030378 2.199499 7.318319 1.105538 3.786449 4.761416 5.120174 6.097832 2.516982 2.559712 7.433271 7.546770 8.190985 1.793018 0.000000 3.469938 5.408183 2.867767 4.254916 5.434617 2.198590 6.733130 1.106902 2.594433 4.661409 4.424926 5.732759 3.110356 2.536813 7.084376 6.787516 7.571155 1.788223 1.787670 0.000000 0.997511 2.042191 1.991732 2.681634 2.489591 3.271012 3.990477 3.831051 2.305378 3.392410 3.509651 2.377598 3.535549 4.118279 4.634634 4.491991 4.367153 3.448206 4.852707 4.126574 0.000000 3.440551 0.991004 3.172993 2.753637 2.043786 4.676842 2.663945 5.551938 2.894430 3.778038 2.802132 2.872047 5.203942 4.971034 3.695813 2.563355 2.966389 5.592528 6.597095 5.466885 2.744173 0.000000 4.3744137 0.9617156 0.8569885 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2831 LenP2D= 10087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.705134239935 -386.772832417261 -0.067698177326 -386.955036467149 -0.182204049888 -386.962953211576 -0.007916744427 -386.965406282466 -0.002453070890 -386.965414196375 -0.000007913909 -386.965416546626 -0.000002350251 -386.965594932447 -0.000178385821 -386.965595030937 -0.000000098490 -386.965595026518 0.000000004419 -386.965595038423 -0.000000011905 -386.965595038591 -0.000000000168 -386.965595038615 -0.000000000025 -386.965595038621 -0.000000000006 -386.965595039 14 3.855535671156e+02 -1.726650993560e+03 5.428819517312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18346348. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74780897e-01 6.55158010e-01 -5.01449774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017119080 -0.006720827 0.027584592 0.000074877 -0.037064875 -0.009615401 0.000685793 0.013365410 -0.015489748 0.004367416 -0.000748519 0.002280233 -0.000354233 0.026621398 0.006539890 -0.002534207 0.000477819 0.008325088 -0.005983029 0.000057858 0.006505033 0.001468993 -0.003396699 -0.000136542 -0.003134046 -0.001887868 -0.012499926 0.003074224 0.004208287 0.004897693 -0.003739259 0.006105389 -0.006481109 0.001912979 -0.006679522 0.002428531 -0.002421112 0.006052860 0.005570114 -0.003972570 0.004278920 -0.005631330 -0.001170133 0.005353072 0.005196601 0.001361346 0.006241793 -0.005606503 -0.004534163 -0.003945991 0.001787340 -0.000437626 -0.003836089 0.004161056 0.006150154 0.003731686 -0.001546274 0.001428540 -0.005754794 -0.005747945 -0.007922465 -0.013457935 0.001883665 -0.001440558 0.006998627 -0.014405057 0.037064875 0.008931861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.977380241591 -386.977424946059 -0.000044704469 -386.977422314421 0.000002631638 -386.977426128846 -0.000003814425 -386.977563547838 -0.000137418992 -386.977563791595 -0.000000243758 -386.977563787502 0.000000004094 -386.977563803372 -0.000000015871 -386.977563803819 -0.000000000447 -386.977563803874 -0.000000000055 -386.977563803872 0.000000000002 -386.977563804 11 3.850111583125e+02 -1.722092707669e+03 5.410213423854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18346543. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -18.770217 -18.732801 -9.956562 -9.939777 -9.896690 -9.895796 -9.885157 -9.869244 -0.934858 -0.901533 -0.718402 -0.690399 -0.641305 -0.580226 -0.540330 -0.506538 -0.453745 -0.429067 -0.420152 -0.395135 -0.377934 -0.364530 -0.354209 -0.342393 -0.335031 -0.313922 -0.298818 -0.293791 -0.284607 -0.281206 -0.255825 -0.228692 -0.199445 0.027469 0.079743 0.088969 0.101613 0.106477 0.117452 0.126873 0.136522 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85948 0.94185 0.92671 1.19272 1.06058 1.18688 0.41822 0.30898 0.44002 1.13236 0.85949 0.94388 0.91516 1.33358 1.08603 1.01326 0.54952 0.39921 0.24175 1.17449 0.81411 0.74245 0.53728 0.89203 0.78552 0.84801 0.04165 0.06989 0.09266 1.17431 0.81415 0.72603 0.62030 0.86494 0.88732 0.91028 0.05455 0.16698 0.23329 1.17450 0.81412 0.74453 0.53473 0.89248 0.74201 0.88828 0.05442 0.05390 0.19399 1.17430 0.81423 0.72817 0.60787 0.85507 0.88497 0.91870 0.05035 0.14892 0.20356 1.17425 0.81431 0.72618 0.69219 0.88435 0.91391 0.91498 0.16134 0.20901 0.22082 1.17425 0.81437 0.72450 0.68609 0.87618 0.91425 0.91420 0.16322 0.21277 0.22131 0.51748 0.31134 0.51147 0.27234 0.51247 0.28684 0.51746 0.22393 0.51123 0.27632 0.51374 0.29317 0.50761 0.27246 0.50944 0.28965 0.50841 0.24993 0.50794 0.23956 0.51155 0.27909 0.51110 0.29228 0.47358 0.15112 0.48764 0.17708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C H H H H H H H H H H H H H H -0.467780 -0.474235 0.001914 -0.452149 -0.092952 -0.386130 -0.711322 -0.701138 0.171183 0.216193 0.200690 0.258614 0.212451 0.193085 0.219923 0.200910 0.241661 0.252507 0.209358 0.196626 0.375306 0.335284 0.00000 -7.32224679e-01 8.70330096e-01 -7.70310615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8611 2.2122 -1.9579 3.4916 -51.1943 -53.5094 -48.8199 -0.1942 0.2368 2.6465 -0.0198 -2.3349 2.3546 -0.1942 0.2368 2.6465 -11.8146 -1.7371 -6.7757 0.2867 7.2148 -3.1871 -10.3029 -2.3611 -1.0693 -0.3081 -1463.7355 -286.8131 -123.4909 10.5853 42.7018 -0.1330 2.6140 37.3419 8.2767 -307.3240 -253.2616 -64.3515 8.5945 10.4985 9.9200 0 -386.9775638 5.743E-9 8.342E-5 -0.0146902,-1.7359116,1.7506018,-0.1443691,0.1760391,1.9676155 C01 [X(C6H14O2)] -0.7322247 0.8703301 -0.7703106 @ -0.000043869 0.000066700 -0.000043501 0.000009030 -0.000134150 0.000182605 0.000070624 -0.000135383 -0.000034210 -0.000232237 -0.000058973 0.000068169 0.000071742 0.000273115 0.000085963 0.000245360 0.000033444 -0.000028507 -0.000173098 -0.000132400 -0.000083739 0.000046026 0.000070416 0.000092535 -0.000040836 0.000003051 0.000036654 -0.000019389 0.000060839 -0.000060390 0.000021902 0.000001307 -0.000016846 0.000072545 -0.000037255 -0.000027044 -0.000060199 -0.000046672 -0.000039013 0.000004309 0.000010928 -0.000014701 0.000060920 0.000028514 0.000011310 0.000012926 0.000024830 0.000030760 0.000069683 0.000046075 -0.000029396 -0.000039600 -0.000007190 0.000011736 -0.000052072 -0.000031754 -0.000038606 -0.000032178 -0.000022360 -0.000023960 -0.000029640 -0.000081078 0.000076394 0.000038050 0.000068000 -0.000156212 104.063 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000140595 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32476.inp" -scrdir="/scratch/" chk=000140595-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000083 0.042228 0.011018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.240790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 409.0826560469 108 248 108 33 33 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806277 0.000000 1.472895 2.879125 0.000000 2.508931 2.507444 1.558426 0.000000 2.813751 1.493995 2.591341 1.545890 0.000000 2.420193 4.401791 1.537254 2.567858 3.890387 0.000000 4.344583 2.490507 3.953130 2.573498 1.534896 5.124849 0.000000 2.987618 5.312035 2.567588 3.948362 5.131473 1.541970 6.477334 0.000000 2.114075 2.906723 1.114510 2.182670 3.066446 2.170576 4.323441 2.746035 0.000000 3.008161 3.423062 2.198536 1.108784 2.154500 2.626222 2.887510 4.148030 3.061149 0.000000 3.413048 2.940725 2.191127 1.110166 2.190809 3.027380 2.719107 4.343414 2.358663 1.782846 0.000000 2.642287 2.034579 2.910279 2.171744 1.102503 4.063232 2.175302 5.250442 3.616403 2.413665 3.085546 0.000000 2.600511 4.757143 2.150414 2.833020 4.012106 1.108106 5.206886 2.184101 3.070677 2.498355 3.514347 3.926057 0.000000 3.378906 4.865770 2.164701 2.711553 4.222930 1.109047 5.217415 2.190078 2.559887 2.663284 2.792970 4.588088 1.782564 0.000000 4.798290 3.453406 4.334657 2.832635 2.187421 5.250413 1.105727 6.713698 4.882101 2.712413 2.997155 2.548597 5.157359 5.242599 0.000000 4.860844 2.804086 4.212579 2.849149 2.193298 5.378598 1.107942 6.694411 4.341597 3.324669 2.548149 3.102689 5.645513 5.300040 1.785273 0.000000 4.885175 2.714010 4.759220 3.526364 2.181696 6.023311 1.103872 7.308611 5.098137 3.858119 3.761487 2.501040 6.062711 6.222855 1.791485 1.794380 0.000000 2.627725 5.221750 2.789400 4.278396 5.201252 2.180346 6.660302 1.103083 3.024322 4.533254 4.863281 5.148071 2.547830 3.101286 6.969207 6.996763 7.368623 0.000000 3.949404 6.345813 3.527628 4.761201 6.030378 2.199498 7.318318 1.105538 3.786449 4.761416 5.120174 6.097831 2.516982 2.559712 7.433271 7.546770 8.190984 1.793017 0.000000 3.469937 5.408183 2.867767 4.254916 5.434617 2.198589 6.733129 1.106901 2.594433 4.661409 4.424926 5.732758 3.110357 2.536813 7.084375 6.787516 7.571155 1.788224 1.787670 0.000000 0.997510 2.042191 1.991732 2.681633 2.489591 3.271012 3.990477 3.831051 2.305378 3.392409 3.509651 2.377598 3.535548 4.118278 4.634633 4.491990 4.367153 3.448206 4.852707 4.126573 0.000000 3.440551 0.991005 3.172993 2.753637 2.043786 4.676842 2.663946 5.551938 2.894429 3.778037 2.802132 2.872047 5.203942 4.971034 3.695813 2.563355 2.966390 5.592527 6.597095 5.466885 2.744173 0.000000 C6H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,6,4,5,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s5;s6;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.3744139 0.9617156 0.8569885 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= 2926 NPrTT= 14406 LenC2= 2831 LenP2D= 10087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.736252468105 -386.794730860637 -0.058478392532 -386.965035986856 -0.170305126219 -386.974745860918 -0.009709874062 -386.977383682993 -0.002637822074 -386.977395522245 -0.000011839253 -386.977398609470 -0.000003087225 -386.977544252503 -0.000145643033 -386.977544450589 -0.000000198086 -386.977544445940 0.000000004650 -386.977544498992 -0.000000053052 -386.977544499806 -0.000000000814 -386.977544499842 -0.000000000036 -386.977544499849 -0.000000000008 -386.977544499851 -0.000000000001 -386.977544500 15 3.850112412656e+02 -1.722092803441e+03 5.410213616286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18346727. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18346726. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.59D-15 1.45D-09 XBig12= 5.98D+01 1.53D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.59D-15 1.45D-09 XBig12= 5.26D+00 3.70D-01. 66 vectors produced by pass 2 Test12= 3.59D-15 1.45D-09 XBig12= 6.95D-03 1.60D-02. 66 vectors produced by pass 3 Test12= 3.59D-15 1.45D-09 XBig12= 1.32D-06 1.26D-04. 24 vectors produced by pass 4 Test12= 3.59D-15 1.45D-09 XBig12= 2.00D-11 4.31D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.45D-09 XBig12= 7.17D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 291 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.456 0.916 68.480 -0.261 0.365 64.437 108.101 -0.682 112.308 -3.001 -1.207 110.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.400S 2017-07-13T13:54:59.000+02:00 -18.77021 -18.73281 -9.95656 -9.93978 -9.89668 -9.89579 -9.88516 -9.86924 -0.93485 -0.90154 -0.71840 -0.69040 -0.64130 -0.58023 -0.54033 -0.50654 -0.45375 -0.42906 -0.42015 -0.39513 -0.37793 -0.36453 -0.35421 -0.34239 -0.33503 -0.31392 -0.29882 -0.29379 -0.28461 -0.28121 -0.25583 -0.22869 -0.19945 0.02748 0.07974 0.08897 0.10161 0.10648 0.11745 0.12687 0.13652 0.14262 0.14968 0.16428 0.17377 0.17481 0.18115 0.18713 0.19086 0.20068 0.20316 0.23013 0.23950 0.25751 0.27185 0.28602 0.29291 0.31109 0.32107 0.33701 0.34712 0.35427 0.37264 0.39343 0.40109 0.43730 0.44774 0.48391 0.49328 0.50248 0.51856 0.58898 0.64154 0.69681 0.74022 0.80932 0.84082 0.86098 0.86487 0.90001 0.93158 0.94598 0.96555 0.99951 1.00992 1.04235 1.06534 1.08222 1.09187 1.10372 1.11939 1.12624 1.13734 1.20478 1.21733 1.24974 1.33117 1.45036 1.62746 1.78589 22.45223 22.53950 22.60987 22.62747 22.66219 22.67374 41.48711 41.55109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C H H H H H H H H H H H H H H -0.467771 -0.474246 0.001848 -0.452054 -0.092989 -0.386094 -0.711283 -0.701132 0.171193 0.216177 0.200666 0.258643 0.212436 0.193080 0.219914 0.200896 0.241651 0.252504 0.209357 0.196623 0.375311 0.335269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.092459 -0.138977 0.173041 -0.035211 0.165654 0.019422 -0.048821 -0.042648 0.00000 -7.04386584e-01 -8.80942376e-01 7.84062781e-01 8.64555285e+01 9.15949647e-01 6.84799327e+01 -2.61180245e-01 3.65253943e-01 6.44365606e+01 -22.4060 -5.7376 -0.0005 0.0006 0.0007 18.1019 57.2591 96.5777 119.2626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.6870 96.2179 119.1765 154.9524 220.4825 222.9773 260.9084 294.9833 310.8638 335.9117 426.7978 441.6487 456.2752 582.8021 675.7017 764.2272 786.7358 817.6886 903.9270 916.4412 940.7208 993.6747 1028.0169 1056.6677 1071.3020 1089.8155 1132.7361 1145.3348 1174.1816 1242.2572 1268.7652 1277.9630 1296.4138 1320.5353 1340.2159 1350.6949 1383.1539 1385.3218 1389.0197 1401.0492 1448.1516 1454.6763 1466.3273 1470.9621 1473.0226 1489.1724 2919.9962 2961.5187 2972.6638 2975.0212 2979.8730 3022.0797 3032.0214 3052.4430 3069.0724 3077.6319 3091.4503 3097.8185 3453.8554 3556.8555 2.9481 2.8632 2.7206 2.3103 1.2379 1.0740 2.9880 2.5966 1.4190 2.5452 2.7033 2.3126 2.1182 3.2396 1.0657 1.5312 3.4838 1.8825 2.0802 1.4189 1.9154 1.5801 1.9737 2.5240 1.8573 1.6549 2.6449 2.1029 1.4209 1.2603 1.3026 1.3322 1.1554 1.2971 1.4860 1.2650 1.2288 1.2037 1.2317 1.5097 1.0841 1.0872 1.0520 1.0523 1.0430 1.0546 1.0835 1.0601 1.0390 1.0532 1.0438 1.0993 1.0996 1.0915 1.0992 1.0940 1.0994 1.0995 1.0653 1.0660 0.0056 0.0156 0.0228 0.0327 0.0355 0.0315 0.1198 0.1331 0.0808 0.1692 0.2901 0.2658 0.2598 0.6483 0.2867 0.5269 1.2705 0.7416 1.0014 0.7021 0.9987 0.9192 1.2290 1.6604 1.2559 1.1581 1.9995 1.6253 1.1542 1.1459 1.2354 1.2819 1.1441 1.3327 1.5726 1.3597 1.3851 1.3610 1.4002 1.7460 1.3396 1.3555 1.3327 1.3415 1.3334 1.3779 5.4433 5.4778 5.4095 5.4922 5.4608 5.9156 5.9561 5.9920 6.0999 6.1050 6.1904 6.2164 7.4874 7.9456 0.1965 4.7198 3.8578 1.2618 0.5708 0.3311 0.8373 2.5329 55.2463 49.3266 29.7145 13.3585 3.0025 4.6415 199.1954 2.8118 25.5254 8.2307 5.1254 6.7079 46.3588 35.0939 52.3800 6.6145 9.6808 35.4642 29.6350 35.3230 4.1528 11.9435 5.1734 7.2136 23.6712 11.1253 14.4706 7.3218 9.8152 14.9681 35.0956 29.5129 1.8003 8.9485 15.2122 6.4778 11.1573 13.2051 50.8213 15.0293 20.5321 65.6317 24.0993 15.2317 32.0956 2.4714 59.7218 61.0262 29.2370 30.5634 53.9476 3.7064 8 8 6 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