Gaussian 09 GINC-KIMIK2025 CBGUSER 000090329 EM64L-G09RevD.01 16-Jun-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15612.inp" -scrdir="/scratch/" chk=000090329.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 000090329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 4 9 7 12 5 9 5 6 8 7 13 10 10 14 11 15 16 17 18 19 20 21 1.3656 1.3624 1.3643 1.4253 1.3738 1.315 1.387 1.3894 1.4022 1.399 1.0811 1.4004 1.4025 1.0849 1.471 1.0878 1.094 1.0941 1.0942 1.0954 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 5 1 1 5 3 3 4 4 4 7 2 2 6 5 5 10 1 1 3 7 7 8 9 9 9 16 16 17 2 2 2 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 9 5 6 6 4 8 8 7 13 13 6 10 10 10 14 14 3 11 11 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 103.5823 116.9552 103.305 107.7787 127.4745 124.7468 109.6728 131.4306 118.8966 115.6401 118.885 125.4749 119.2469 119.3038 121.4493 118.0219 121.357 120.6211 115.6612 115.9112 128.4276 121.2453 119.7849 118.9698 110.5742 110.5694 110.7769 108.5125 108.16 108.1599 111.6204 111.6213 107.1602 112.2922 106.8906 106.8856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 12 12 7 7 7 9 9 5 5 1 1 6 6 1 1 5 5 3 3 4 4 4 4 13 13 2 2 6 6 5 5 14 14 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 4 4 9 9 7 7 12 12 12 5 5 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 6 3 11 6 10 19 20 21 4 8 1 11 3 8 3 8 7 13 7 13 10 14 10 14 2 10 2 10 8 15 8 15 7 15 7 15 16 17 18 16 17 18 0.0003 -179.9966 -0.0081 179.9165 -0.0396 179.998 63.3134 -63.2715 -179.9763 -0.0111 179.9953 0.012 -179.9014 0.0068 -179.9986 -179.9961 -0.0016 179.9936 0.01 -0.0029 -179.9865 179.9941 -0.0058 0.001 -179.999 -179.9534 0.0081 0.029 179.9905 179.9524 -0.0269 -0.009 -179.9884 0.0042 179.9837 -179.9959 -0.0164 -60.1747 60.0304 179.9262 119.7386 -120.0563 -0.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3837 LenP2D= 13604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.04D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01149 0.01357 0.01689 0.02058 0.02070 0.02071 0.02100 0.02112 0.02126 0.02164 0.02165 0.02202 0.02207 0.02432 0.07464 0.07662 0.10160 0.10708 0.12330 0.15963 0.16000 0.16000 0.16000 0.16000 0.16023 0.16052 0.16263 0.17900 0.22482 0.23549 0.24729 0.24763 0.25016 0.28058 0.30332 0.33320 0.34201 0.34241 0.34314 0.34352 0.34353 0.34615 0.35097 0.35442 0.36125 0.36637 0.40182 0.42029 0.43309 0.45185 0.45392 0.46757 0.47521 0.50585 0.52033 0.56884 0.61319 RFO step: Lambda=-6.73535100D-06. 1 2 3 0.00149538 0.00000251 0.00000000 0.00000175 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.67287 2.73086 2.65219 2.76859 2.69273 2.49759 2.68243 2.64648 2.66827 2.68248 2.06251 2.69995 2.65673 2.06607 2.81321 2.06653 2.08768 2.08764 2.07874 2.09319 2.09318 2.07726 1.80694 2.05153 1.84007 1.88078 2.22777 2.17464 1.90729 2.29304 2.08286 2.00754 2.12707 2.14857 2.16146 1.99553 2.12620 2.05809 2.10890 2.11620 1.98971 2.03237 2.26110 2.11704 2.05005 2.11610 1.93961 1.93958 1.90033 1.87461 1.90451 1.90464 1.94194 1.94194 1.83513 1.91177 1.91588 1.91588 0.00003 3.14159 -0.00004 3.14148 -0.00013 3.14147 1.06868 -1.06842 -3.14147 -0.00001 3.14159 0.00003 -3.14147 -0.00001 3.14157 -3.14157 0.00001 -3.14157 0.00004 -0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -0.00001 -3.14159 -3.14159 0.00001 -1.04493 1.04164 3.14002 2.09657 -2.10004 -0.00166 -0.00072 0.00091 -0.00039 -0.00031 -0.00006 -0.00009 0.00024 0.00043 0.00021 0.00003 0.00018 0.00013 0.00016 0.00002 0.00009 0.00004 0.00004 0.00004 0.00003 -0.00004 -0.00004 0.00022 0.00035 0.00001 0.00034 -0.00004 0.00019 -0.00015 -0.00003 -0.00001 0.00004 0.00008 -0.00023 0.00015 -0.00015 0.00016 -0.00001 -0.00002 0.00001 0.00001 -0.00061 -0.00015 0.00077 0.00006 0.00017 -0.00023 -0.00003 -0.00003 0.00023 0.00004 -0.00010 -0.00011 -0.00003 -0.00003 0.00003 0.00017 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00156 0.00048 0.00079 -0.00011 -0.00084 -0.00067 0.00000 -0.00013 -0.00002 -0.00021 -0.00010 -0.00006 -0.00005 -0.00013 -0.00006 -0.00010 -0.00010 -0.00005 -0.00017 -0.00017 -0.00016 -0.00064 0.00016 0.00031 0.00052 -0.00021 -0.00031 -0.00005 -0.00039 0.00044 0.00009 -0.00004 -0.00005 0.00023 -0.00030 0.00007 -0.00010 -0.00017 0.00027 -0.00013 -0.00069 0.00083 -0.00019 -0.00019 0.00038 -0.00012 -0.00013 0.00018 0.00000 0.00004 0.00004 -0.00022 -0.00021 -0.00043 0.00044 0.00020 0.00020 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00012 -0.00014 -0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00007 0.00002 0.00012 -0.00005 0.00003 -0.00142 0.00256 -0.00078 -0.00047 -0.00010 -0.00039 0.00031 0.00088 0.00039 -0.00017 0.00051 0.00024 0.00030 0.00002 0.00018 0.00008 0.00009 0.00010 0.00010 -0.00015 -0.00015 0.00058 0.00124 -0.00089 0.00157 -0.00020 0.00078 -0.00058 -0.00030 -0.00010 0.00040 0.00024 -0.00104 0.00080 -0.00094 0.00084 0.00010 -0.00020 0.00003 0.00018 -0.00231 -0.00096 0.00327 0.00004 0.00101 -0.00105 -0.00024 -0.00023 0.00140 0.00024 -0.00060 -0.00061 -0.00023 -0.00023 0.00001 0.00132 -0.00047 -0.00048 -0.00004 -0.00002 0.00006 0.00001 0.00004 0.00005 0.00064 -0.00072 -0.00004 0.00002 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00016 0.00015 0.00015 0.00010 0.00009 0.00009 -0.00152 0.00412 -0.00030 0.00032 -0.00020 -0.00122 -0.00036 0.00088 0.00027 -0.00019 0.00030 0.00013 0.00023 -0.00004 0.00005 0.00002 -0.00001 0.00000 0.00005 -0.00032 -0.00032 0.00041 0.00059 -0.00074 0.00188 0.00032 0.00057 -0.00088 -0.00035 -0.00049 0.00083 0.00033 -0.00108 0.00075 -0.00071 0.00054 0.00017 -0.00031 -0.00015 0.00045 -0.00244 -0.00165 0.00410 -0.00015 0.00082 -0.00067 -0.00036 -0.00036 0.00157 0.00024 -0.00056 -0.00058 -0.00045 -0.00045 -0.00042 0.00175 -0.00027 -0.00028 -0.00004 -0.00002 0.00005 0.00001 0.00005 0.00006 0.00076 -0.00086 -0.00005 0.00002 0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00027 0.00009 0.00017 0.00022 0.00004 0.00012 2.67135 2.73498 2.65189 2.76891 2.69253 2.49637 2.68207 2.64736 2.66854 2.68229 2.06282 2.70008 2.65696 2.06603 2.81326 2.06655 2.08767 2.08764 2.07879 2.09286 2.09286 2.07767 1.80753 2.05079 1.84195 1.88109 2.22834 2.17376 1.90694 2.29255 2.08370 2.00787 2.12600 2.14932 2.16075 1.99606 2.12637 2.05779 2.10875 2.11665 1.98727 2.03071 2.26520 2.11689 2.05087 2.11543 1.93924 1.93922 1.90191 1.87485 1.90395 1.90407 1.94150 1.94149 1.83471 1.91353 1.91560 1.91561 -0.00001 3.14157 0.00001 3.14149 -0.00007 3.14153 1.06944 -1.06929 -3.14152 0.00001 -3.14158 -0.00001 -3.14147 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00003 -0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14157 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -1.04466 1.04173 3.14019 2.09679 -2.10000 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000911 0.000191 0.006296 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.719246e-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 R22 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 4 9 7 12 5 9 5 6 8 7 13 10 10 14 11 15 16 17 18 19 20 21 1.4144 1.4451 1.4035 1.4651 1.4249 1.3217 1.4195 1.4005 1.412 1.4195 1.0914 1.4287 1.4059 1.0933 1.4887 1.0936 1.1048 1.1047 1.1 1.1077 1.1077 1.0992 -DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002 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 4 7 5 1 1 5 3 3 4 4 4 7 2 2 6 5 5 10 1 1 3 7 7 8 9 9 9 16 16 17 2 2 2 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 9 5 6 6 4 8 8 7 13 13 6 10 10 10 14 14 3 11 11 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 103.5298 117.544 105.4281 107.7606 127.6419 124.5976 109.2795 131.3813 119.3393 115.0235 121.8724 123.1041 123.8425 114.3352 121.8223 117.9201 120.8308 121.2491 114.0021 116.4462 129.5517 121.2973 117.4592 121.2435 111.1313 111.1295 108.8809 107.407 109.1205 109.128 111.2651 111.2651 105.1454 109.5365 109.7717 109.7721 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 9 9 4 4 12 12 7 7 7 9 9 5 5 1 1 6 6 1 1 5 5 3 3 4 4 4 4 13 13 2 2 6 6 5 5 14 14 1 1 1 3 3 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 4 4 9 9 7 7 12 12 12 5 5 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 5 6 3 11 6 10 19 20 21 4 8 1 11 3 8 3 8 7 13 7 13 10 14 10 14 2 10 2 10 8 15 8 15 7 15 7 15 16 17 18 16 17 0.0016 179.9998 -0.0022 179.9933 -0.0073 179.9928 61.2308 -61.2162 -179.993 -0.0007 -180.0001 0.0018 -179.993 -0.0006 179.9989 -179.999 0.0005 -179.9984 0.0022 -0.0004 -179.9998 179.9992 -0.0012 -0.0001 179.9995 -179.9999 0.0 -0.0006 179.9993 180.0003 0.0 0.0004 -179.9999 -0.0004 180.0 -180.0 0.0004 -59.8699 59.6817 179.91 120.1248 -120.3236 -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 = -0.0001|-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 = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841629 0.000000 2.266500 5.502469 0.000000 1.365585 3.616574 2.257034 0.000000 2.223817 4.152055 1.373818 1.387027 0.000000 2.470598 2.384023 3.592686 1.389372 2.459858 0.000000 3.671923 1.364287 4.139622 2.360040 2.787939 1.399015 0.000000 3.542489 3.677165 2.530439 2.402048 1.402239 2.857801 2.442443 0.000000 1.362402 5.748600 1.315000 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85929 0.95631 0.87213 1.01767 1.21652 1.23388 0.13025 0.34164 0.44643 1.13221 0.85947 0.93983 0.88082 1.08575 1.07512 1.31182 0.26297 0.21490 0.46991 1.15976 0.83025 0.89183 0.74224 0.99571 1.06141 0.88219 0.07162 0.11767 0.28689 1.17427 0.81375 0.77156 0.27765 0.87146 0.87591 0.86192 -0.08530 0.00016 0.19641 1.17419 0.81391 0.76210 0.34857 0.87498 0.93678 0.85458 -0.03600 0.08572 0.22720 1.17418 0.81407 0.73855 0.55390 0.90369 0.94712 0.83830 0.10792 0.18012 0.28899 1.17439 0.81398 0.77792 0.26660 0.78026 0.96157 0.82408 -0.00472 -0.15994 0.19548 1.17436 0.81407 0.75196 0.54492 0.91482 0.95088 0.75901 -0.02218 0.17057 0.23282 1.17442 0.81395 0.79391 0.27704 0.86915 0.83939 0.82851 -0.07569 0.09098 0.19942 1.17430 0.81413 0.74774 0.53040 0.93504 0.91363 0.79969 0.10187 0.08480 0.25181 1.17410 0.81434 0.72655 0.69377 0.88459 0.94824 0.94206 0.17094 0.21763 0.20024 1.17427 0.81430 0.74876 0.68101 0.96978 0.72590 0.97391 0.23108 0.06308 0.18091 0.51538 0.20981 0.51639 0.22578 0.51381 0.23090 0.50921 0.24552 0.50919 0.24562 0.50751 0.22909 0.51661 0.25807 0.51661 0.25806 0.51614 0.23004 0.7795 -2.7451 -0.0016 2.8537 -62.2201 -64.9714 -71.2624 -0.8743 0.0081 0.0005 3.9312 1.1799 -5.1111 -0.8743 0.0081 0.0005 -17.4770 16.7918 0.0035 22.8395 -41.1911 -0.0067 -3.8811 -1.7161 -0.0024 -0.0057 -2121.1991 -571.5984 -85.1623 -23.8444 0.0371 8.4967 -0.0291 -0.0039 0.0119 -453.7925 -401.7291 -120.5051 0.0140 -0.0312 4.8937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994805 0.000000 2.321416 5.613096 0.000000 1.414422 3.705588 2.319705 0.000000 2.289193 4.206974 1.424932 1.419482 0.000000 2.526135 2.490738 3.667309 1.400457 2.496743 0.000000 3.741220 1.403479 4.210309 2.378668 2.809361 1.419510 0.000000 3.620944 3.693809 2.585391 2.443922 1.411986 2.907567 2.470775 0.000000 1.445108 5.929344 1.321669 2.246178 2.186151 3.622229 4.560830 3.576175 0.000000 4.161459 2.379848 3.796872 2.765797 2.414372 2.489003 1.428750 1.405880 4.544069 0.000000 2.494137 7.350090 2.543375 3.644502 3.656943 4.957595 6.005994 5.020820 1.488684 6.032017 0.000000 5.319328 1.465074 6.453890 4.268558 5.132753 2.874021 2.453139 4.919948 6.495291 3.727157 7.798797 0.000000 2.847145 2.808500 4.498427 2.183277 3.483416 1.091434 2.213272 3.998831 4.178532 3.492377 5.337535 2.599161 0.000000 4.473427 4.562973 2.917205 3.442860 2.184354 4.000883 3.466838 1.093317 4.127066 2.183251 5.459991 5.880543 5.092129 0.000000 5.254961 2.530213 4.741544 3.858115 3.420949 3.453630 2.162894 2.183394 5.588916 1.093558 7.071691 3.993254 4.367717 2.540253 0.000000 2.793045 7.671077 3.255685 4.035803 4.235229 5.246334 6.377403 5.603700 2.149990 6.525200 1.104753 8.004192 5.495619 6.101187 7.577763 0.000000 2.791653 7.670389 3.256617 4.035127 4.235580 5.245331 6.376887 5.604303 2.149953 6.525348 1.104733 8.002950 5.494075 6.102274 7.578061 1.780767 0.000000 3.412074 8.023524 2.686348 4.362027 4.032261 5.739745 6.639053 5.271682 2.118038 6.445573 1.100022 8.611836 6.245482 5.497034 7.421107 1.796289 1.796357 0.000000 5.107056 2.133190 6.432513 4.203766 5.194221 2.857345 2.776141 5.158457 6.346531 4.099594 7.574246 1.107666 2.387609 6.158209 4.495866 7.629054 7.835979 8.433610 0.000000 5.106909 2.133190 6.432325 4.203622 5.194047 2.857239 2.776037 5.158286 6.346362 4.099456 7.574113 1.107665 2.387577 6.158032 4.495748 7.837489 7.627687 8.433109 1.809538 0.000000 6.414380 2.048486 7.461801 5.329928 6.103675 3.946819 3.328857 5.730180 7.567785 4.427727 8.888895 1.099236 3.691798 6.610978 4.449861 9.095844 9.094633 9.685757 1.805269 1.805273 0.000000 2.4896345 0.5402753 0.4464844 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3808 LenP2D= 13446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.86D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.628041594465 -552.652091791500 -0.024050197035 -552.759070255861 -0.106978464361 -552.464599158184 0.294471097677 -552.791145041116 -0.326545882932 -552.817307010679 -0.026161969562 -552.817737154119 -0.000430143441 -552.817754639108 -0.000017484989 -552.817757123825 -0.000002484716 -552.817766855967 -0.000009732143 -552.817766915724 -0.000000059757 -552.817766958355 -0.000000042630 -552.817766995844 -0.000000037489 -552.817767003834 -0.000000007990 -552.817767004298 -0.000000000464 -552.817767004323 -0.000000000025 -552.817767004323 0.000000000000 -552.817767004 17 5.512386041508e+02 -2.630119869775e+03 8.560665367667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06659439e-01 -1.08002215e+00 -6.39202850e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008249764 -0.040441702 0.000013500 0.026914206 0.020563740 0.000010439 -0.028864434 0.010108916 -0.000021267 0.039013656 -0.007619699 0.000013537 0.026264057 0.028430025 0.000032292 -0.018239531 -0.007550572 0.000011579 -0.008848650 -0.016803851 -0.000037278 0.005967838 0.002501231 0.000014824 -0.052657764 0.013636029 -0.000066792 -0.002470630 0.021344605 -0.000018749 -0.009164413 0.001351968 0.000110179 0.018223608 -0.010751222 0.000005781 0.004506501 -0.005330688 0.000003279 -0.002215383 0.005240016 -0.000001290 0.005215479 0.000712937 0.000003734 -0.001856800 -0.005947105 -0.004577183 -0.001869436 -0.005946377 0.004505078 -0.000807848 0.004173588 0.000002058 -0.006227567 -0.005742611 -0.004059334 -0.006226728 -0.005738039 0.004065062 0.005094076 0.003808811 -0.000009449 0.052657764 0.013843402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.833974593490 -552.834011090979 -0.000036497489 -552.833999255984 0.000011834995 -552.834025539838 -0.000026283854 -552.834026546007 -0.000001006169 -552.834026608015 -0.000000062008 -552.834026624609 -0.000000016594 -552.834026625440 -0.000000000831 -552.834026625538 -0.000000000098 -552.834026625556 -0.000000000018 -552.834026626 10 5.502777376412e+02 -2.599661385675e+03 8.415664248048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829404 -18.799116 -14.006104 -9.994835 -9.975415 -9.969032 -9.956349 -9.936135 -9.920776 -9.916907 -9.912235 -9.909440 -1.025053 -0.974671 -0.852450 -0.784071 -0.712260 -0.689544 -0.672692 -0.626755 -0.568448 -0.551713 -0.530710 -0.476393 -0.462163 -0.458343 -0.425076 -0.416904 -0.410318 -0.395928 -0.390947 -0.372364 -0.367712 -0.363922 -0.348540 -0.330255 -0.316016 -0.296219 -0.291260 -0.264095 -0.235193 -0.223745 -0.192131 -0.056215 -0.034231 -0.000323 0.036845 0.062900 0.080947 0.094444 0.101226 0.108809 0.135327 0.138313 0.147061 0.148594 0.158954 0.162240 0.172083 0.174648 0.180449 0.200910 0.211692 0.226045 0.240568 0.247806 0.248014 0.272373 0.277673 0.285813 0.294404 0.318677 0.325335 0.335294 0.338558 0.340536 0.348919 0.372788 0.378433 0.378728 0.389423 0.408203 0.413786 0.415185 0.426226 0.446593 0.451866 0.471201 0.491973 0.507013 0.524527 0.578122 0.601286 0.627053 0.628406 0.634494 0.644477 0.693307 0.704115 0.741081 0.774232 0.787158 0.803116 0.857977 0.871230 0.890584 0.903041 0.915794 0.975500 0.991068 1.019523 1.042192 1.054929 1.072290 1.082262 1.094641 1.107792 1.168757 1.181630 1.230425 1.268718 1.299920 1.432543 1.444926 1.712773 1.802777 22.294418 22.425767 22.505880 22.522698 22.569634 22.614179 22.629643 22.697434 22.768011 31.534951 41.507506 41.561373 29.115641 29.116495 22.046300 15.955895 15.957546 15.953174 15.958292 15.952744 15.953810 15.955200 15.955358 15.955055 2.370206 2.538161 2.222974 1.605528 1.615866 1.694435 1.599893 1.750347 1.700663 1.619101 1.728856 1.792742 1.477190 1.507099 1.223885 1.180719 1.269260 1.423908 1.507453 1.085657 1.274388 1.684077 1.523203 1.335248 1.907881 1.649585 2.176306 1.646028 1.998151 1.449114 1.705431 1.724533 1.721157 1.888730 1.967861 1.950146 1.381465 1.766147 1.326239 1.947476 1.251820 1.285908 1.726123 1.191624 1.701346 1.186278 1.484241 1.078301 1.834479 1.840655 1.287992 1.110752 1.596010 1.437864 1.195358 1.283983 1.751614 2.024204 1.466126 1.326314 1.472117 1.876122 2.024315 1.400379 1.762637 1.736568 1.461150 2.225792 2.429785 2.409166 1.447938 1.728519 2.394246 2.147118 1.454300 2.586826 1.506045 1.768921 2.972494 2.175208 2.520810 2.830600 2.033609 2.017527 2.475435 2.459705 2.425104 2.703102 2.445608 2.755444 2.676462 2.920240 2.948611 2.538036 2.793380 2.605051 2.912958 2.729582 2.848368 2.499883 2.526330 2.693503 2.856666 2.924496 2.742787 2.650644 3.000051 2.887675 2.589196 2.756389 2.951761 4.061611 5.375477 5.443083 57.407770 57.410953 57.391886 57.405931 57.405321 57.387726 57.394921 57.399075 57.383946 80.068315 105.843886 105.840603 5.502777376412D+02 PT487.800S 2017-06-16T21:31:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.206412 -0.232798 -0.039569 0.242194 -0.042041 -0.546848 0.370388 -0.291222 0.188922 -0.353414 -0.772459 -0.562995 0.274809 0.257826 0.255288 0.245271 0.245187 0.263401 0.225325 0.225330 0.253819 0.00000 -9.96903 -9.95635 -9.93614 -9.92078 -9.91691 -9.91223 -9.90944 -1.02505 -0.97467 -0.85245 -0.78407 -0.71226 -0.68954 -0.67269 -0.62675 -0.56845 -0.55171 -0.53071 -0.47639 -0.46216 -0.45834 -0.42508 -0.41690 -0.41032 -0.39593 -0.39095 -0.37236 -0.36771 -0.36392 -0.34854 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-0.26020 -0.06195 -1.56074 0.26496 -1.35247 -0.32769 -0.42323 0.11174 0.17143 0.06913 -0.45452 -0.02734 0.00469 -0.12267 0.03527 -0.03076 -0.01824 -0.02414 0.07411 -0.06053 0.01322 0.02089 -0.02157 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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0.96769 1.06271 0.87523 0.08482 0.13690 0.29545 1.17437 0.81384 0.76899 0.32570 0.84914 0.86592 0.84415 -0.09936 -0.01663 0.20389 1.17429 0.81400 0.75911 0.39080 0.84987 0.91917 0.84736 -0.03092 0.04697 0.23525 1.17423 0.81412 0.73756 0.56407 0.89069 0.93901 0.83572 0.09382 0.16767 0.28659 1.17448 0.81402 0.77585 0.32335 0.76250 0.94737 0.81082 -0.02111 -0.13912 0.20599 1.17438 0.81409 0.75188 0.55025 0.91098 0.94633 0.75788 -0.00240 0.16230 0.23415 1.17458 0.81397 0.79574 0.31509 0.85288 0.81069 0.81259 -0.07505 0.07368 0.20715 1.17434 0.81414 0.74882 0.54497 0.93231 0.90185 0.79287 0.09982 0.08772 0.25293 1.17414 0.81436 0.72534 0.71281 0.86788 0.94689 0.93954 0.16371 0.21206 0.20580 1.17435 0.81432 0.74856 0.68896 0.94489 0.72538 0.96515 0.21349 0.07409 0.18620 0.51036 0.22491 0.51217 0.23259 0.51082 0.23484 0.50432 0.24964 0.50433 0.24964 0.50456 0.23651 0.51158 0.26549 0.51158 0.26548 0.51287 0.23918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.263355 -0.264469 -0.068876 0.269979 -0.005907 -0.503486 0.345840 -0.299836 0.218669 -0.349763 -0.762522 -0.535393 0.264725 0.255231 0.254340 0.246043 0.246031 0.258936 0.222932 0.222934 0.247949 0.00000 3.17579070e-01 -1.00785676e+00 3.97800351e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8072 -2.5617 0.0000 2.6859 -58.9021 -65.3871 -72.0068 -1.5279 0.0029 0.0007 6.5299 0.0449 -6.5748 -1.5279 0.0029 0.0007 -15.2415 19.3725 0.0620 24.0088 -43.1219 0.0175 -3.1217 -0.5914 0.0267 -0.0062 -2183.9430 -569.5532 -86.5884 -20.8321 -0.0801 11.8300 -0.0178 -0.1152 0.0047 -479.6186 -431.4418 -120.4878 0.0210 -0.0627 6.6145 0 -552.8340266 9.716E-9 3.834E-4 4.854805,0.0333862,-4.8881912,-1.1359888,0.0021516,0.0005204 C01 [X(C9H9N1O2)] 0.3175791 -1.0078568 0.000004 @ 0.001349407 0.000194235 -0.000004130 -0.000305907 -0.000351830 0.000001257 0.000682245 -0.000434320 -0.000000175 -0.000960265 -0.000937896 0.000001007 -0.000179065 0.000212414 -0.000000106 0.000655551 0.000235224 0.000000489 0.000429820 0.000016484 -0.000000216 0.000002939 0.000325064 -0.000000561 -0.001506362 0.000944963 0.000002707 0.000162669 -0.000207922 0.000000003 0.000203906 -0.000222480 -0.000002515 -0.000543919 0.000144904 -0.000001573 -0.000136448 -0.000215409 0.000000115 -0.000001098 0.000015398 0.000000274 -0.000102244 0.000163844 -0.000000080 -0.000026066 0.000026767 -0.000063752 -0.000029126 0.000028250 0.000066826 -0.000142336 -0.000079345 -0.000000206 0.000113802 0.000092019 -0.000049330 0.000114380 0.000092029 0.000049874 0.000218119 -0.000042393 0.000000090 154.10179999999997 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000090329 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16033.inp" -scrdir="/scratch/" chk=000090329-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 000090329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001504 0.000382 0.009631 0.002728 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.173224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.9832069968 138 324 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994806 0.000000 2.321417 5.613096 0.000000 1.414422 3.705589 2.319704 0.000000 2.289193 4.206974 1.424932 1.419481 0.000000 2.526135 2.490739 3.667308 1.400457 2.496743 0.000000 3.741220 1.403479 4.210309 2.378669 2.809360 1.419509 0.000000 3.620945 3.693810 2.585391 2.443922 1.411986 2.907566 2.470775 0.000000 1.445108 5.929344 1.321669 2.246177 2.186151 3.622229 4.560830 3.576175 0.000000 4.161459 2.379848 3.796871 2.765796 2.414372 2.489003 1.428749 1.405880 4.544069 0.000000 2.494137 7.350090 2.543375 3.644502 3.656943 4.957595 6.005993 5.020820 1.488684 6.032017 0.000000 5.319328 1.465074 6.453890 4.268559 5.132753 2.874021 2.453139 4.919948 6.495291 3.727157 7.798797 0.000000 2.847146 2.808500 4.498428 2.183278 3.483416 1.091435 2.213272 3.998831 4.178532 3.492377 5.337535 2.599161 0.000000 4.473427 4.562973 2.917204 3.442860 2.184354 4.000882 3.466837 1.093316 4.127066 2.183251 5.459991 5.880543 5.092129 0.000000 5.254961 2.530213 4.741543 3.858115 3.420948 3.453629 2.162894 2.183394 5.588916 1.093559 7.071691 3.993255 4.367717 2.540253 0.000000 2.793045 7.671077 3.255685 4.035803 4.235229 5.246334 6.377402 5.603700 2.149990 6.525200 1.104753 8.004192 5.495619 6.101187 7.577763 0.000000 2.791653 7.670389 3.256617 4.035126 4.235580 5.245331 6.376887 5.604303 2.149953 6.525348 1.104734 8.002950 5.494075 6.102274 7.578061 1.780767 0.000000 3.412074 8.023525 2.686348 4.362027 4.032261 5.739745 6.639053 5.271682 2.118038 6.445573 1.100023 8.611836 6.245483 5.497034 7.421107 1.796289 1.796358 0.000000 5.107057 2.133190 6.432513 4.203767 5.194221 2.857346 2.776141 5.158457 6.346531 4.099595 7.574246 1.107666 2.387609 6.158209 4.495866 7.629055 7.835979 8.433611 0.000000 5.106909 2.133189 6.432325 4.203622 5.194047 2.857239 2.776037 5.158286 6.346361 4.099456 7.574113 1.107665 2.387576 6.158032 4.495748 7.837489 7.627686 8.433109 1.809538 0.000000 6.414380 2.048486 7.461801 5.329928 6.103675 3.946819 3.328857 5.730180 7.567784 4.427727 8.888895 1.099236 3.691798 6.610978 4.449861 9.095844 9.094632 9.685757 1.805269 1.805273 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,10,8,6,9,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21OON2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s5;s1s3;s7s8;s9;s2;s6;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4896345 0.5402753 0.4464844 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3808 LenP2D= 13446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.86D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.656565973131 -552.670616194749 -0.014050221619 -552.771567257315 -0.100951062566 -552.486531931540 0.285035325775 -552.809584229958 -0.323052298418 -552.833319456005 -0.023735226046 -552.833929937804 -0.000610481800 -552.833964609222 -0.000034671417 -552.833966994825 -0.000002385603 -552.834024269380 -0.000057274556 -552.834024182656 0.000000086724 -552.834024388983 -0.000000206327 -552.834024409132 -0.000000020148 -552.834024419446 -0.000000010315 -552.834024420987 -0.000000001541 -552.834024421007 -0.000000000020 -552.834024421000 0.000000000007 -552.834024421 17 5.502777477000e+02 -2.599661417620e+03 8.415664385027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 3.81D+02 1.48D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.29D+02 2.14D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 6.19D-01 9.35D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 3.60D-04 2.76D-03. 48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 6.92D-08 3.99D-05. 8 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 7.45D-12 3.67D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.56D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.98D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.246 -3.846 108.999 0.017 -0.003 54.307 312.942 -18.886 236.232 0.031 -0.009 82.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.500S 2017-06-16T21:34:25.000+02:00 -18.82940 -18.79912 -14.00610 -9.99483 -9.97541 -9.96903 -9.95635 -9.93613 -9.92078 -9.91691 -9.91223 -9.90944 -1.02505 -0.97467 -0.85245 -0.78407 -0.71226 -0.68954 -0.67269 -0.62676 -0.56845 -0.55171 -0.53071 -0.47639 -0.46216 -0.45834 -0.42508 -0.41690 -0.41032 -0.39593 -0.39095 -0.37236 -0.36771 -0.36392 -0.34854 -0.33025 -0.31602 -0.29622 -0.29126 -0.26409 -0.23519 -0.22375 -0.19213 -0.05622 -0.03423 -0.00032 0.03684 0.06290 0.08095 0.09444 0.10123 0.10881 0.13533 0.13831 0.14706 0.14860 0.15895 0.16224 0.17208 0.17465 0.18045 0.20091 0.21169 0.22605 0.24057 0.24781 0.24801 0.27238 0.27768 0.28581 0.29440 0.31868 0.32533 0.33529 0.33856 0.34054 0.34892 0.37280 0.37844 0.37873 0.38942 0.40820 0.41379 0.41518 0.42623 0.44660 0.45187 0.47120 0.49197 0.50701 0.52453 0.57812 0.60128 0.62705 0.62841 0.63449 0.64448 0.69331 0.70411 0.74108 0.77423 0.78716 0.80311 0.85797 0.87123 0.89058 0.90304 0.91579 0.97550 0.99107 1.01952 1.04219 1.05493 1.07229 1.08226 1.09464 1.10779 1.16876 1.18163 1.23042 1.26872 1.29992 1.43254 1.44493 1.71277 1.80278 22.29442 22.42577 22.50588 22.52270 22.56963 22.61418 22.62964 22.69743 22.76801 31.53495 41.50751 41.56137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.263355 -0.264465 -0.068874 0.269993 -0.005914 -0.503474 0.345810 -0.299840 0.218680 -0.349756 -0.762524 -0.535404 0.264724 0.255229 0.254337 0.246042 0.246030 0.258937 0.222937 0.222938 0.247951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.263355 -0.264465 -0.068874 0.269993 -0.005914 -0.238750 0.345810 -0.044611 0.218680 -0.095420 -0.011515 0.158421 0.00000 -3.30294707e-01 -1.00376336e+00 -3.78356665e-06 1.72246014e+02 -3.84554285e+00 1.08998666e+02 1.71101565e-02 -3.07667839e-03 5.43068355e+01 -2.5088 -1.9864 -0.0003 -0.0002 0.0003 0.8168 82.9146 102.1916 118.5445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.9077 102.1886 118.5408 174.6259 198.2519 237.4275 268.5182 281.3406 366.4169 389.6342 436.0690 447.7292 510.2973 566.3077 620.7729 628.5224 671.2183 737.2812 749.8988 807.9413 823.5066 836.1157 838.5068 912.9292 956.3109 984.8365 1004.9395 1046.9142 1080.2990 1111.5042 1119.9876 1154.5719 1174.5189 1197.8499 1264.1172 1269.7995 1385.2939 1398.9324 1429.1503 1445.6839 1454.8409 1461.5139 1465.8226 1472.0643 1475.6733 1561.5705 1614.2990 1632.8271 2959.0561 2996.8086 3046.0909 3075.0783 3131.0486 3131.1769 3162.6979 3182.7877 3189.8712 3.3073 1.2066 2.7186 3.2826 2.5137 1.5552 3.1253 3.6087 5.4354 5.5467 2.9236 4.9190 4.0878 5.4705 5.6920 3.4901 5.7777 6.8225 3.6558 5.7794 1.4641 1.6823 7.4492 5.1787 1.3312 3.7324 2.1655 1.4763 3.0035 1.2608 1.4364 1.4311 2.9963 3.0904 1.4019 6.8870 4.8570 1.2677 1.2980 3.2114 1.0441 1.1811 1.0497 2.3166 1.1509 7.7093 8.8570 7.9901 1.0332 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