Gaussian 09 GINC-KIMIK2065 CBGUSER 000097807 EM64L-G09RevD.01 21-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 184.10459999999995 0 1 AuxInfo=1/0/N:10,13,5,8,12,14,7,6,11,9,4,3,2,1/CRV:1.3,2.3,4.3,7.3,9.3,10.3/rA:26OOOOCCC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s8;s7;s2s9;s4s6;s10s11;s1s2;s5;s5;s6;s8;s10;s12;s12;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18342.inp" -scrdir="/scratch/" chk=000097807.chk nprocshared=4 mem=3GB #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 000097807 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 9 14 11 14 6 25 12 26 6 7 15 16 12 17 8 10 9 18 11 13 19 13 20 21 22 23 24 1.361 1.4423 1.3608 1.442 1.429 0.9725 1.4239 0.9724 1.5393 1.4922 1.0982 1.0979 1.5271 1.0964 1.3969 1.4061 1.3798 1.0847 1.3762 1.3969 1.0874 1.3797 1.0951 1.0945 1.084 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 9 11 6 12 6 6 6 7 7 15 3 3 3 5 5 12 5 5 8 7 7 9 1 1 8 7 7 13 2 2 9 4 4 4 6 6 20 10 10 11 1 1 1 2 2 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 25 26 7 15 16 15 16 16 5 12 17 12 17 17 8 10 10 9 18 18 8 11 11 13 19 19 9 13 13 6 20 21 20 21 21 11 22 22 2 23 24 23 24 24 101.0048 101.0148 107.392 107.0176 112.867 110.1271 109.7675 109.3923 108.4828 105.9577 108.346 108.3385 107.2527 111.5944 111.4621 109.6908 119.7673 119.6379 120.5948 117.6498 121.5601 120.79 125.9287 112.3176 121.7536 120.6028 120.3425 119.0546 112.3239 125.9326 121.7434 109.8604 107.4351 108.5579 110.6528 110.9764 109.2662 117.6555 120.8305 121.514 113.3388 108.666 108.6701 108.6762 108.6814 108.7191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 14 14 9 9 9 14 14 11 11 11 25 25 25 26 26 26 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 3 3 3 5 5 5 17 17 17 5 5 10 10 5 5 8 8 7 7 18 18 1 1 8 8 7 7 19 19 2 2 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 11 11 14 14 14 6 6 6 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 8 11 2 23 24 9 13 1 23 24 5 12 17 6 20 21 3 12 17 3 12 17 3 12 17 8 10 8 10 8 10 4 20 21 4 20 21 4 20 21 9 18 9 18 13 19 13 19 1 11 1 11 2 13 2 13 11 22 11 22 10 22 10 22 -179.9638 -0.0291 0.0377 -120.8848 120.9697 0.0118 179.956 -0.0312 120.8855 -120.9569 178.926 57.7008 -60.6348 179.8773 59.4457 -58.6048 77.5152 -163.2916 -40.2675 -45.0563 74.1369 -162.839 -161.3422 -42.149 80.8751 -89.9953 89.9904 32.9861 -147.0281 148.1352 -31.879 -59.3451 59.1188 -179.4042 -178.5428 -60.0789 61.3981 57.4295 175.8934 -62.6296 -179.9957 -0.0223 0.0187 179.9921 -179.993 -0.145 -0.0074 179.8407 179.9123 -0.0166 -0.0613 -179.9902 0.012 -179.9349 179.9498 0.0029 -0.0065 179.9774 -179.8565 0.1273 -179.9304 0.0858 0.0089 -179.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5319 LenP2D= 18195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.11D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00120 0.00270 0.00451 0.00458 0.01077 0.01723 0.02043 0.02106 0.02194 0.02237 0.02266 0.02281 0.02347 0.02372 0.04250 0.04553 0.05137 0.05453 0.05863 0.06501 0.07475 0.07706 0.09026 0.09847 0.11374 0.11622 0.11869 0.13080 0.13397 0.15853 0.15961 0.16051 0.16186 0.16271 0.17532 0.18157 0.21851 0.22549 0.23388 0.23739 0.24538 0.24888 0.26706 0.28525 0.30316 0.31813 0.32881 0.33890 0.33979 0.34063 0.34168 0.34221 0.34373 0.34732 0.35165 0.35356 0.35871 0.36375 0.38040 0.40357 0.40947 0.43009 0.44433 0.44993 0.46762 0.48222 0.49346 0.49372 0.51884 0.52945 0.53264 RFO step: Lambda=-2.00605462D-06. 1 2 3 0.00298699 0.00001120 0.00000000 0.00000694 0.00000211 0.00000211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A39 A40 A41 A42 A43 A44 A45 A46 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.68671 2.80502 2.68467 2.81023 2.78460 1.87981 2.79066 1.86703 2.91129 2.88116 2.09534 2.09283 2.90195 2.09977 2.70169 2.67969 2.63443 2.06536 2.66791 2.69011 2.07147 2.63616 2.09804 2.09649 2.06540 2.09219 2.08079 1.83441 1.82951 1.85295 1.92944 2.00396 1.85983 1.89857 1.92439 1.90275 1.86948 1.88096 1.89626 1.91138 1.95546 1.92664 1.89268 2.09578 2.09472 2.09249 2.04484 2.09960 2.13871 2.22250 1.92164 2.13849 2.13340 2.08005 2.06973 1.92919 2.23319 2.12034 1.82986 1.93305 1.93853 1.91630 1.92745 1.91715 2.03674 2.12592 2.12052 1.87902 1.90398 1.90362 1.90162 1.90192 1.97149 3.03545 -0.14151 0.22620 -1.83492 2.28747 0.14144 -3.03305 -0.22574 1.83690 -2.28811 2.93048 0.80809 -1.25633 3.02314 0.95725 -1.17811 1.33810 -2.85991 -0.74861 -0.79783 1.28734 -2.88455 -2.80800 -0.72283 1.38847 -0.88570 2.27766 1.21498 -1.90485 -3.02053 0.14283 -0.93713 1.14007 -3.02649 -3.01330 -0.93610 1.18053 1.13908 -3.06692 -0.95028 -3.13066 0.02048 -0.01081 3.14034 3.12267 -0.02207 0.00280 3.14125 3.11337 0.01117 -0.03801 -3.14021 -0.00025 -3.11142 3.10799 -0.00317 0.00527 -3.13617 -3.13319 0.00855 -3.11064 0.03081 -0.00518 3.13627 0.00023 0.00015 0.00024 0.00010 0.00005 0.00003 0.00012 0.00006 -0.00003 0.00017 0.00000 0.00004 0.00032 0.00002 0.00016 0.00002 0.00000 -0.00012 -0.00010 0.00007 0.00000 -0.00006 0.00004 -0.00009 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00018 -0.00004 0.00033 -0.00009 -0.00015 -0.00004 -0.00013 0.00006 0.00011 -0.00012 0.00003 0.00000 -0.00008 0.00007 0.00025 -0.00015 -0.00009 0.00000 -0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00003 0.00004 -0.00005 0.00001 0.00014 -0.00006 -0.00017 0.00010 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00019 -0.00002 0.00013 0.00004 0.00008 0.00003 -0.00005 -0.00002 0.00008 -0.00001 0.00003 -0.00008 -0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00001 0.00005 -0.00012 -0.00006 0.00000 -0.00006 -0.00001 0.00005 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00031 0.00020 0.00034 0.00035 0.00001 0.00015 -0.00005 0.00011 0.00010 0.00013 -0.00003 0.00005 0.00051 0.00016 0.00008 -0.00028 -0.00014 0.00001 0.00034 0.00009 0.00008 -0.00003 0.00006 -0.00001 -0.00001 -0.00014 0.00002 0.00067 0.00060 -0.00060 0.00013 -0.00041 -0.00011 -0.00033 0.00050 0.00011 0.00027 -0.00017 -0.00006 0.00022 0.00035 -0.00028 -0.00005 0.00025 -0.00031 0.00008 -0.00007 0.00012 -0.00005 0.00003 -0.00002 0.00000 0.00010 -0.00021 0.00010 0.00000 0.00003 -0.00002 0.00007 0.00014 -0.00056 0.00068 -0.00008 -0.00021 -0.00010 0.00017 -0.00007 0.00005 -0.00011 -0.00009 -0.00002 -0.00031 0.00047 0.00264 0.00321 -0.00498 -0.00492 -0.00537 -0.00290 -0.00236 0.00486 0.00474 0.00511 -0.00044 -0.00073 -0.00076 -0.00350 -0.00441 -0.00385 0.00014 0.00017 0.00014 -0.00016 -0.00013 -0.00015 -0.00026 -0.00023 -0.00025 0.00055 -0.00058 0.00050 -0.00062 0.00119 0.00006 -0.00162 -0.00108 -0.00095 -0.00159 -0.00105 -0.00092 -0.00143 -0.00089 -0.00076 -0.00123 -0.00167 -0.00011 -0.00055 0.00106 0.00154 -0.00007 0.00042 0.00086 0.00023 0.00131 0.00068 -0.00020 -0.00070 0.00034 -0.00017 0.00013 0.00008 -0.00035 -0.00040 -0.00062 -0.00057 -0.00001 0.00003 0.00062 0.00013 0.00059 0.00016 0.00027 0.00012 0.00028 0.00012 -0.00002 0.00014 -0.00001 0.00003 0.00034 -0.00002 0.00024 0.00002 -0.00003 -0.00014 0.00006 0.00011 0.00000 -0.00008 0.00001 -0.00007 -0.00001 0.00009 -0.00024 -0.00098 -0.00101 -0.00042 -0.00023 0.00046 -0.00009 -0.00032 0.00017 -0.00042 0.00019 0.00037 -0.00014 -0.00002 -0.00002 -0.00024 0.00005 0.00024 -0.00014 -0.00011 -0.00002 -0.00022 0.00023 0.00002 -0.00012 0.00007 0.00010 -0.00001 -0.00009 -0.00005 0.00001 0.00001 0.00001 -0.00010 -0.00058 0.00029 0.00029 0.00010 -0.00004 -0.00005 0.00009 -0.00010 -0.00020 -0.00002 -0.00030 0.00005 0.00054 -0.00410 -0.00513 0.00824 0.00876 0.00822 0.00505 0.00392 -0.00819 -0.00864 -0.00813 -0.00010 -0.00022 -0.00018 -0.00862 -0.00891 -0.00857 0.00345 0.00351 0.00338 0.00301 0.00307 0.00294 0.00299 0.00304 0.00292 -0.00116 -0.00076 -0.00084 -0.00044 -0.00076 -0.00036 -0.00039 -0.00036 0.00014 -0.00075 -0.00071 -0.00021 -0.00046 -0.00043 0.00007 0.00027 0.00149 -0.00013 0.00109 -0.00051 -0.00033 -0.00011 0.00006 -0.00101 0.00014 -0.00227 -0.00112 0.00004 0.00109 -0.00093 0.00012 0.00035 0.00030 0.00018 0.00012 0.00089 0.00095 -0.00035 -0.00030 0.00093 0.00033 0.00093 0.00052 0.00028 0.00027 0.00023 0.00022 0.00008 0.00027 -0.00004 0.00008 0.00084 0.00014 0.00033 -0.00026 -0.00017 -0.00013 0.00041 0.00020 0.00008 -0.00011 0.00006 -0.00008 -0.00002 -0.00005 -0.00022 -0.00030 -0.00040 -0.00102 -0.00011 0.00006 -0.00020 -0.00065 0.00067 -0.00031 0.00047 0.00020 -0.00020 0.00020 0.00033 -0.00052 -0.00001 0.00049 -0.00044 -0.00003 -0.00009 -0.00010 0.00018 0.00005 -0.00013 0.00007 0.00020 -0.00021 0.00001 -0.00004 0.00004 -0.00001 0.00008 0.00004 -0.00114 0.00097 0.00020 -0.00011 -0.00014 0.00012 0.00002 -0.00004 -0.00031 -0.00012 -0.00032 -0.00027 0.00101 -0.00147 -0.00193 0.00326 0.00383 0.00285 0.00215 0.00157 -0.00333 -0.00389 -0.00302 -0.00054 -0.00095 -0.00094 -0.01212 -0.01333 -0.01243 0.00359 0.00368 0.00353 0.00285 0.00294 0.00279 0.00273 0.00281 0.00267 -0.00061 -0.00134 -0.00034 -0.00106 0.00043 -0.00029 -0.00202 -0.00144 -0.00081 -0.00234 -0.00176 -0.00113 -0.00189 -0.00132 -0.00069 -0.00096 -0.00018 -0.00024 0.00054 0.00055 0.00121 -0.00018 0.00048 -0.00016 0.00036 -0.00096 -0.00044 -0.00016 0.00038 -0.00059 -0.00005 0.00048 0.00038 -0.00017 -0.00027 0.00028 0.00038 -0.00036 -0.00026 2.68765 2.80535 2.68560 2.81074 2.78488 1.88008 2.79088 1.86726 2.91137 2.88143 2.09530 2.09291 2.90279 2.09991 2.70202 2.67943 2.63426 2.06523 2.66832 2.69031 2.07155 2.63605 2.09810 2.09641 2.06537 2.09214 2.08056 1.83411 1.82911 1.85193 1.92934 2.00402 1.85963 1.89792 1.92505 1.90244 1.86995 1.88116 1.89606 1.91158 1.95580 1.92612 1.89267 2.09627 2.09427 2.09245 2.04475 2.09950 2.13889 2.22254 1.92152 2.13856 2.13360 2.07984 2.06974 1.92914 2.23322 2.12033 1.82994 1.93309 1.93739 1.91727 1.92765 1.91704 2.03660 2.12604 2.12054 1.87898 1.90367 1.90350 1.90130 1.90165 1.97250 3.03398 -0.14344 0.22946 -1.83109 2.29033 0.14360 -3.03148 -0.22907 1.83301 -2.29113 2.92993 0.80714 -1.25727 3.01102 0.94392 -1.19054 1.34170 -2.85624 -0.74508 -0.79498 1.29027 -2.88176 -2.80527 -0.72002 1.39113 -0.88632 2.27632 1.21464 -1.90591 -3.02010 0.14254 -0.93914 1.13863 -3.02729 -3.01564 -0.93786 1.17940 1.13718 -3.06823 -0.95097 -3.13163 0.02031 -0.01105 3.14088 3.12322 -0.02086 0.00262 -3.14146 3.11322 0.01153 -0.03897 -3.14065 -0.00041 -3.11104 3.10740 -0.00323 0.00575 -3.13579 -3.13337 0.00827 -3.11036 0.03118 -0.00554 3.13600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000081 0.009407 0.002987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.548155e-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 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 9 14 11 14 6 25 12 26 6 7 15 16 12 17 8 10 9 18 11 13 19 13 20 21 22 23 24 1.4217 1.4844 1.4207 1.4871 1.4735 0.9948 1.4768 0.988 1.5406 1.5246 1.1088 1.1075 1.5356 1.1112 1.4297 1.418 1.3941 1.0929 1.4118 1.4235 1.0962 1.395 1.1102 1.1094 1.093 1.1071 1.1011 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 11 6 12 6 6 6 7 7 15 3 3 3 5 5 12 5 5 8 7 7 9 1 1 8 7 7 13 2 2 9 4 4 4 6 6 20 10 10 11 1 1 1 2 2 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 25 26 7 15 16 15 16 16 5 12 17 12 17 17 8 10 10 9 18 18 8 11 11 13 19 19 9 13 13 6 20 21 20 21 21 11 22 22 2 23 24 23 24 24 105.1039 104.8233 106.1664 110.5489 114.8186 106.5605 108.7802 110.2593 109.0195 107.1132 107.7708 108.6475 109.5138 112.0398 110.3885 108.4425 120.0793 120.0184 119.8906 117.1605 120.2981 122.539 127.3396 110.1021 122.5266 122.235 119.1781 118.5866 110.5342 127.9521 121.4868 104.8431 110.7554 111.0697 109.7962 110.4345 109.8448 116.6968 121.8063 121.4969 107.6601 109.0899 109.0695 108.9549 108.9718 112.9579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 14 14 9 9 9 14 14 11 11 11 25 25 25 26 26 26 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 3 3 3 5 5 5 17 17 17 5 5 10 10 5 5 8 8 7 7 18 18 1 1 8 8 7 7 19 19 2 2 9 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 11 11 14 14 14 6 6 6 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 8 11 2 23 24 9 13 1 23 24 5 12 17 6 20 21 3 12 17 3 12 17 3 12 17 8 10 8 10 8 10 4 20 21 4 20 21 4 20 21 9 18 9 18 13 19 13 19 1 11 1 11 2 13 2 13 11 22 11 22 10 22 10 173.9185 -8.1077 12.9602 -105.1333 131.0626 8.1042 -173.781 -12.9337 105.2468 -131.099 167.904 46.3002 -71.9824 173.2132 54.8462 -67.5009 76.6677 -163.861 -42.8923 -45.7123 73.759 -165.2724 -160.8866 -41.4153 79.5533 -50.7471 130.5001 69.6132 -109.1397 -173.0635 8.1836 -53.6935 65.321 -173.4048 -172.6491 -53.6346 67.6396 65.2642 -175.7213 -54.4471 -179.3738 1.1737 -0.6194 179.9281 178.9156 -1.2645 0.1604 -180.0197 178.3831 0.6399 -2.1776 -179.9208 -0.0145 -178.2714 178.075 -0.1819 0.3022 -179.6895 -179.5187 0.4896 -178.2265 1.7652 -0.2969 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,13,5,8,12,14,7,6,11,9,4,3,2,1/CRV:1.3,2.3,4.3,7.3,9.3,10.3/rA:26OOOOCCC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s8;s7;s2s9;s4s6;s10s11;s1s2;s5;s5;s6;s8;s10;s12;s12;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409893 0.000000 5.356574 6.510066 0.000000 7.947897 8.646902 2.799098 0.000000 4.937369 5.596562 2.407569 3.783868 0.000000 5.658604 6.355126 1.428999 2.416017 1.539350 0.000000 3.669199 4.105012 3.086011 4.927967 1.492175 2.526136 0.000000 2.441348 3.574301 3.321122 5.725716 2.499504 3.351374 1.396869 0.000000 1.361011 2.273406 4.512180 6.907111 3.749060 4.548578 2.375730 1.379830 0.000000 4.104941 3.669009 4.184609 5.572702 2.505745 3.356311 1.406082 2.434674 2.752872 0.000000 2.273464 1.360839 5.308287 7.371211 4.245214 5.046745 2.753116 2.407563 1.376157 2.375685 0.000000 7.131952 7.812094 2.397356 1.423929 2.536138 1.527114 3.851653 4.766194 6.015887 4.557108 6.480515 0.000000 3.574164 2.441084 5.205439 6.811894 3.794495 4.588550 2.434799 2.828178 2.407294 1.396903 1.379658 5.886298 0.000000 1.442278 1.442046 6.495097 8.934296 5.902716 6.634866 4.482605 3.521261 2.163779 4.482422 2.163622 8.130905 3.520927 0.000000 4.991159 6.030383 2.555347 4.164549 1.098187 2.176929 2.126217 2.634448 3.980242 3.347269 4.731164 2.902721 4.514783 6.119832 0.000000 5.709342 6.055217 3.336852 4.009728 1.097918 2.172144 2.114415 3.334535 4.449344 2.616430 4.703340 2.650014 3.986976 6.541821 1.753399 0.000000 5.697372 6.060192 2.042933 2.652649 2.192447 1.096429 2.672604 3.579615 4.544868 3.103711 4.805586 2.159299 4.221754 6.492631 3.080596 2.668138 0.000000 2.738982 4.420937 3.032565 5.655659 2.730741 3.437923 2.171135 1.084682 2.147730 3.426382 3.389711 4.748639 3.912749 4.065252 2.473050 3.694471 3.904028 0.000000 5.191433 4.573170 4.533374 5.351512 2.717068 3.422058 2.168947 3.419475 3.840284 1.087413 3.361749 4.340869 2.146904 5.509583 3.681075 2.430687 3.073154 4.327942 0.000000 7.369174 8.293204 2.654584 2.039940 2.790243 2.170510 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4.190755 5.290103 4.897587 6.026127 2.523007 5.888905 7.176999 3.468776 4.072247 2.277310 3.916567 5.154435 2.880540 3.528986 6.745456 7.425895 8.077351 0.000000 8.846461 9.538345 3.673192 0.972358 4.472354 3.249491 5.723393 6.572077 7.788840 6.338875 8.242122 1.945118 7.624010 9.847156 4.769008 4.537039 3.540229 6.474942 6.020938 2.261932 2.273006 8.254627 10.248397 10.703246 3.270488 0.000000 1.9503887 0.3005610 0.2770712 -9.95510 -9.95456 -9.94716 -9.94203 -9.90254 -9.90022 -9.89493 -9.89473 -9.89450 -1.06494 -0.97704 -0.96066 -0.93095 -0.79182 -0.72600 -0.68852 -0.68100 -0.63675 -0.60381 -0.57061 -0.56109 -0.53250 -0.48153 -0.47473 -0.47027 -0.46652 -0.45579 -0.43878 -0.41142 -0.39432 -0.38898 -0.37813 -0.36755 -0.36009 -0.34817 -0.33474 -0.32787 -0.32609 -0.31802 -0.30040 -0.29693 -0.27464 -0.26160 -0.22795 -0.21487 -0.20930 -0.17238 -0.02592 -0.01486 0.02922 0.06242 0.06903 0.08218 0.08711 0.09791 0.11093 0.11950 0.12858 0.13098 0.13838 0.14401 0.15249 0.15979 0.17365 0.17944 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3.925103 5.196089 5.409716 6.304449 2.476593 6.431868 7.212740 3.389016 4.083973 2.427389 3.149063 5.856266 2.855151 3.492822 7.455062 7.462887 7.968324 0.000000 8.528785 9.741872 3.581261 0.987991 4.550112 3.271297 5.833449 6.299229 7.616562 6.867674 8.431139 2.044792 8.137654 9.755198 4.753259 4.678394 3.581949 5.825804 6.853619 2.396397 2.476608 8.982861 9.947382 10.614156 2.996080 0.000000 1.7432466 0.3024297 0.2673508 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5306 LenP2D= 18059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.01D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.993125278402 -688.032139161785 -0.039013883383 -688.211505122274 -0.179365960489 -688.224309277634 -0.012804155360 -688.233450147367 -0.009140869733 -688.234810502295 -0.001360354929 -688.234836010998 -0.000025508702 -688.234840294338 -0.000004283341 -688.234866557321 -0.000026262983 -688.234866562882 -0.000000005561 -688.234866780314 -0.000000217432 -688.234866827588 -0.000000047275 -688.234866833730 -0.000000006142 -688.234866833908 -0.000000000178 -688.234866833932 -0.000000000024 -688.234866833936 -0.000000000004 -688.234866834 16 6.863118330459e+02 -3.376890566862e+03 1.119417347966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47221348e-01 6.25597684e-01 3.10316803e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012870688 -0.018711740 0.000982785 0.023647938 0.002690003 -0.007151741 0.015554047 -0.023600121 0.008631935 -0.002070926 -0.011323616 -0.030292094 -0.007387075 0.002341770 0.001767438 -0.009590247 0.007704188 0.008927225 -0.007004222 0.006684317 0.001253491 -0.000307706 -0.010112746 0.003604722 -0.043865329 0.000106256 0.011944585 -0.005573745 0.001379827 0.000577449 -0.028420957 0.034637700 -0.000591956 0.007492752 0.011024160 0.016024881 0.002015014 0.013607898 -0.004540656 0.066206628 -0.031502981 -0.011354513 -0.005377731 -0.005971088 0.000514712 -0.005079494 0.005487078 0.000178995 0.001970005 0.013129728 -0.004027314 -0.003106261 -0.004678869 0.001028144 -0.004140157 0.003886082 0.000893082 0.005522014 -0.003751721 0.013447806 0.004359109 0.011863313 0.006019516 0.004196544 0.004942904 -0.002216825 0.000676415 -0.002748969 -0.006745224 0.004364800 0.000321137 0.005967505 -0.011082349 -0.006946486 -0.011944294 -0.015869757 -0.000458024 -0.002899655 0.066206628 0.014028139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.261276731596 -688.261405769892 -0.000129038296 -688.261403139176 0.000002630716 -688.261407809541 -0.000004670365 -688.261418956740 -0.000011147199 -688.261419042353 -0.000000085613 -688.261419174887 -0.000000132534 -688.261419206312 -0.000000031425 -688.261419219845 -0.000000013533 -688.261419220032 -0.000000000187 -688.261419220062 -0.000000000031 -688.261419220077 -0.000000000015 -688.261419220 12 6.850813756510e+02 -3.347005740304e+03 1.105409680133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.802694 -18.801478 -18.779234 -18.749899 -10.010237 -9.960421 -9.959785 -9.955947 -9.952426 -9.911555 -9.908227 -9.902960 -9.901465 -9.897796 -1.019621 -0.948046 -0.935725 -0.914258 -0.780937 -0.721523 -0.683545 -0.677210 -0.632582 -0.598849 -0.557277 -0.547370 -0.525228 -0.478474 -0.462959 -0.458429 -0.454931 -0.448550 -0.436868 -0.410764 -0.390704 -0.387135 -0.375966 -0.357633 -0.351461 -0.340223 -0.329345 -0.317428 -0.314299 -0.303374 -0.302187 -0.299236 -0.274799 -0.260840 -0.239486 -0.214250 -0.211057 -0.175967 -0.031354 -0.020962 0.015917 0.035118 0.060271 0.072087 0.081622 0.085424 0.105959 0.109013 0.119896 0.122061 0.128561 0.135574 0.142183 0.155004 0.170073 0.174533 0.178024 0.183805 0.194546 0.203947 0.218035 0.223742 0.241348 0.242827 0.248007 0.253015 0.278021 0.285983 0.289450 0.307511 0.312780 0.322438 0.334349 0.341392 0.350183 0.355685 0.374314 0.376773 0.383470 0.392371 0.406859 0.412727 0.418619 0.426226 0.435743 0.438662 0.452862 0.468702 0.498978 0.513609 0.520577 0.548194 0.601958 0.615899 0.622215 0.637075 0.652620 0.655267 0.686400 0.711831 0.756632 0.760315 0.777461 0.786274 0.801472 0.818829 0.831232 0.842356 0.848324 0.886455 0.921567 0.942083 0.953277 0.960359 0.973378 0.974906 0.988488 1.018957 1.021151 1.044465 1.077850 1.096368 1.111620 1.131248 1.159357 1.174962 1.219558 1.226360 1.254715 1.368925 1.412896 1.487570 1.620290 1.684843 1.752218 1.759491 22.296523 22.463001 22.483828 22.543107 22.572686 22.597287 22.629954 22.686428 22.713807 22.786116 41.457795 41.510192 41.538003 41.551045 29.116505 29.116437 29.119342 29.118677 15.959646 15.953987 15.953730 15.958904 15.959878 15.956321 15.955147 15.955872 15.955497 15.953616 2.305087 2.469515 2.815649 2.607247 1.555215 1.599710 1.716595 1.691587 1.657586 1.812089 1.608472 1.790757 1.526656 1.559746 1.536867 1.419565 1.357755 1.405262 1.461918 1.518411 1.445395 1.286579 1.465598 1.475736 1.411825 1.329079 1.530183 1.862129 2.089732 2.017960 1.715431 2.218960 1.981759 1.514349 2.197088 2.149542 1.497154 1.902943 1.507911 1.679107 1.565186 2.107553 2.386576 1.766287 1.567580 1.927701 1.751112 1.360231 1.456265 1.351481 1.484557 1.398181 1.571597 1.380681 1.424407 1.593506 1.371037 1.669122 1.463185 1.813615 2.056784 1.535245 1.110928 1.727756 1.435605 1.743817 1.467370 1.638220 1.771084 1.458496 1.708260 1.301827 1.433143 1.592708 1.599449 2.058787 2.014575 1.909795 1.791860 1.866162 2.196293 1.673059 1.705077 2.059819 2.272866 2.208032 1.899292 2.131689 1.781690 2.048029 1.947153 1.741584 2.524203 2.418909 3.375588 2.566099 2.338071 2.527519 2.025332 2.354607 2.452603 2.592351 2.596202 2.396034 2.662717 2.705093 2.582049 3.098797 2.879162 3.050212 2.883397 2.955149 2.586502 3.177520 2.831498 2.819679 2.800379 2.874428 2.847229 2.960335 2.610407 2.652915 2.791785 2.773052 2.834308 2.798780 2.676702 2.887008 3.009376 2.797336 2.903333 2.974124 4.603884 4.834951 5.333662 5.521659 57.406981 57.394598 57.409582 57.410330 57.404547 57.389964 57.397685 57.384023 57.400030 57.383844 105.852373 105.850231 105.844844 105.838753 6.850813756510D+02 PT2995.700S 2017-06-21T15:12:45.000+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 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.219460 -0.217675 -0.447764 -0.454808 -0.609444 -0.038503 0.565747 -0.522773 0.188706 -0.428328 0.145005 -0.388613 -0.339990 -0.259841 0.233056 0.199559 0.237492 0.276611 0.238790 0.213095 0.190761 0.249833 0.234641 0.233775 0.362129 0.357996 0.00000 -9.96042 -9.95978 -9.95595 -9.95243 -9.91156 -9.90823 -9.90296 -9.90146 -9.89780 -1.01962 -0.94805 -0.93572 -0.91426 -0.78094 -0.72152 -0.68355 -0.67721 -0.63258 -0.59885 -0.55728 -0.54737 -0.52523 -0.47847 -0.46296 -0.45843 -0.45493 -0.44855 -0.43687 -0.41076 -0.39070 -0.38714 -0.37597 -0.35763 -0.35146 -0.34022 -0.32934 -0.31743 -0.31430 -0.30337 -0.30219 -0.29924 -0.27480 -0.26084 -0.23949 -0.21425 -0.21106 -0.17597 -0.03135 -0.02096 0.01592 0.03512 0.06027 0.07209 0.08162 0.08542 0.10596 0.10901 0.11990 0.12206 0.12856 0.13557 0.14218 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1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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0.00259 0.21099 1.17438 0.81409 0.74746 0.56213 0.90049 0.92411 0.78838 0.13798 0.15352 0.26327 1.17438 0.81395 0.77129 0.32556 0.74330 0.96660 0.85365 0.00689 -0.01405 0.20292 1.17443 0.81417 0.74438 0.62347 0.86017 0.84803 0.87144 0.11305 0.16503 0.16070 1.17433 0.81415 0.74665 0.53297 0.91264 0.92009 0.80088 0.06395 0.11687 0.24295 1.17462 0.81399 0.77664 0.61704 0.81238 0.69306 0.98773 0.07950 0.06062 0.18891 0.50670 0.25989 0.51270 0.29025 0.51376 0.26062 0.50371 0.18121 0.51651 0.25394 0.51292 0.27707 0.51397 0.28665 0.51172 0.24163 0.51458 0.25719 0.51509 0.24710 0.47608 0.15778 0.48604 0.15402 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 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.267921 -0.266260 -0.479360 -0.481030 -0.573614 -0.012303 0.533002 -0.495818 0.209551 -0.465796 0.155495 -0.374853 -0.325472 -0.204483 0.233404 0.197046 0.225624 0.315081 0.229548 0.210014 0.199377 0.246655 0.228225 0.237806 0.366137 0.359945 0.00000 -1.24558304e+00 6.52145489e-01 -1.17836524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1660 1.6576 -0.2995 3.5862 -54.7044 -81.2862 -84.4559 -7.6062 -4.7731 2.3946 18.7778 -7.8040 -10.9737 -7.6062 -4.7731 2.3946 -111.2672 16.0788 -12.9933 4.8222 -24.8071 -9.0661 14.5502 -3.3803 -4.5122 2.6451 -2839.9895 -664.1269 -212.1222 -183.4430 0.1749 -10.3442 -50.1100 7.1298 -65.7032 -749.1516 -715.7310 -163.2667 0.3366 19.6197 -36.7635 0 -688.2614192 5.69E-9 1.144E-4 13.9608203,-5.8021177,-8.1587025,-5.6549955,-3.5486701,1.7803034 C01 [X(C10H12O4)] -1.245583 0.6521455 -0.1178365 @ 0.000010069 -0.000238116 0.000047303 0.000228637 0.000087990 -0.000008678 0.000005724 -0.000115570 0.000114924 -0.000074812 0.000142343 -0.000297170 -0.000001551 -0.000126263 0.000003427 0.000170732 0.000098861 -0.000075961 -0.000053724 0.000117766 -0.000060048 0.000215714 -0.000262612 0.000126926 -0.000115210 0.000338810 0.000043730 -0.000078381 -0.000006872 -0.000042504 -0.000323311 -0.000056023 0.000023244 0.000002868 0.000037083 0.000328533 0.000126844 -0.000007997 -0.000005227 0.000190283 -0.000064081 -0.000093394 -0.000011484 -0.000028421 -0.000016060 -0.000028510 0.000035328 -0.000050140 0.000103894 -0.000009418 0.000007900 0.000000960 0.000137536 -0.000083053 0.000011545 0.000009199 0.000001001 -0.000153187 0.000030043 -0.000007657 -0.000045125 -0.000126598 -0.000088463 -0.000007778 -0.000007180 0.000000913 -0.000016832 0.000007327 0.000025608 -0.000024193 0.000004091 0.000000142 -0.000080997 0.000073423 -0.000011403 -0.000052173 -0.000070648 0.000116105 184.10459999999995 AuxInfo=1/0/N:10,13,5,8,12,14,7,6,11,9,4,3,2,1/CRV:1.3,2.3,4.3,7.3,9.3,10.3/rA:26OOOOCCC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s8;s7;s2s9;s4s6;s10s11;s1s2;s5;s5;s6;s8;s10;s12;s12;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000097807 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:10,13,5,8,12,14,7,6,11,9,4,3,2,1/CRV:1.3,2.3,4.3,7.3,9.3,10.3/rA:26OOOOCCC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s8;s7;s2s9;s4s6;s10s11;s1s2;s5;s5;s6;s8;s10;s12;s12;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3002.inp" -scrdir="/scratch/" chk=000097807-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097807 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000304 0.000110 0.022916 0.007598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.550847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.2532632985 164 384 164 52 52 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 26 26 26 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 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,13,5,8,12,14,7,6,11,9,4,3,2,1/CRV:1.3,2.3,4.3,7.3,9.3,10.3/rA:26OOOOCCC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s8;s7;s2s9;s4s6;s10s11;s1s2;s5;s5;s6;s8;s10;s12;s12;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398771 0.000000 5.140003 6.664231 0.000000 7.557142 8.789804 2.704739 0.000000 5.078217 5.735632 2.435258 3.785579 0.000000 5.492720 6.526756 1.473547 2.387652 1.540588 0.000000 3.772655 4.212108 3.147527 4.966945 1.524643 2.582594 0.000000 2.523725 3.653949 3.042238 5.360572 2.559976 3.104237 1.429675 0.000000 1.421749 2.327772 4.371927 6.659478 3.815994 4.427199 2.409784 1.394081 0.000000 4.179982 3.765422 4.527344 6.049184 2.549223 3.740497 1.418031 2.464831 2.772774 0.000000 2.322558 1.420667 5.451054 7.498710 4.331346 5.189416 2.807039 2.460315 1.411796 2.399343 0.000000 7.024844 7.992759 2.444711 1.476752 2.550911 1.535644 3.914765 4.610298 5.941834 4.891922 6.624472 0.000000 3.644828 2.530210 5.552963 7.270948 3.874977 4.949379 2.488120 2.890029 2.448772 1.423545 1.394997 6.215090 0.000000 1.484352 1.487108 6.488518 8.777054 6.112918 6.652394 4.661428 3.672228 2.307482 4.642088 2.304516 8.180428 3.673063 0.000000 5.365423 6.182880 2.516991 4.087259 1.108805 2.139307 2.173648 2.933825 4.208290 3.206401 4.825087 2.868519 4.459027 6.491664 0.000000 5.915373 6.214910 3.369964 4.049991 1.107476 2.167597 2.156751 3.459682 4.564933 2.606288 4.795448 2.646621 4.028492 6.797523 1.782873 0.000000 5.331310 6.258599 2.121284 2.649885 2.191075 1.111151 2.735096 3.161370 4.300081 3.714512 4.982834 2.161590 4.777826 6.374942 3.064295 2.646863 0.000000 2.852221 4.512287 2.329313 4.890490 2.770890 2.887780 2.194334 1.092941 2.185645 3.456311 3.460166 4.357901 3.982960 4.227743 2.943839 3.830640 3.076994 0.000000 5.275045 4.682502 5.019966 6.134974 2.739467 3.992075 2.174405 3.453509 3.868909 1.096174 3.392393 4.855310 2.172876 5.677497 3.397045 2.331575 4.012880 4.356654 0.000000 7.416813 8.420134 2.738694 2.139032 2.749611 2.178454 4.244528 4.961047 6.335402 5.237727 7.036690 1.110236 6.604219 8.623464 2.635495 2.828832 3.085511 4.661206 5.153049 0.000000 7.526669 8.201408 3.412594 2.142330 2.871564 2.186009 4.170175 5.096274 6.339500 4.867454 6.816272 1.109417 6.213205 8.550819 3.389352 2.540439 2.467968 5.049207 4.616557 1.816507 0.000000 4.497420 2.846141 6.586119 8.149548 4.753426 5.874562 3.482088 3.982967 3.445321 2.204788 2.175712 7.043382 1.092960 4.220635 5.340001 4.714796 5.664241 5.075901 2.524332 7.430116 6.914115 0.000000 2.122263 2.122933 6.838702 8.960527 6.618114 6.972457 5.198619 4.217357 2.939949 5.179900 2.936654 8.489871 4.217187 1.107137 7.122089 7.282567 6.531855 4.709763 6.187472 9.049784 8.821341 4.702445 0.000000 2.117479 2.118634 7.228804 9.643206 6.899767 7.506501 5.470236 4.443059 3.122197 5.451721 3.119025 9.033129 4.445485 1.101105 7.147741 7.612363 7.323192 4.912479 6.473349 9.392391 9.456856 4.906379 1.840977 0.000000 5.855760 7.478446 0.994754 2.162580 3.276864 1.994273 4.063737 3.925103 5.196089 5.409717 6.304448 2.476593 6.431868 7.212740 3.389017 4.083973 2.427390 3.149063 5.856267 2.855150 3.492823 7.455062 7.462888 7.968325 0.000000 8.528785 9.741873 3.581262 0.987991 4.550112 3.271297 5.833449 6.299229 7.616562 6.867674 8.431139 2.044792 8.137654 9.755198 4.753260 4.678394 3.581949 5.825804 6.853619 2.396397 2.476609 8.982861 9.947383 10.614156 2.996080 0.000000 C10H12O4 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 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,13,5,8,12,14,7,6,11,9,4,3,2,1/CRV:1.3,2.3,4.3,7.3,9.3,10.3/rA:26OOOOCCC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s8;s7;s2s9;s4s6;s10s11;s1s2;s5;s5;s6;s8;s10;s12;s12;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7432467 0.3024297 0.2673508 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= 5886 NPrTT= 30220 LenC2= 5306 LenP2D= 18059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.01D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.043729029195 -688.070319440350 -0.026590411155 -688.238692534480 -0.168373094129 -688.251238094301 -0.012545559821 -688.259797744232 -0.008559649931 -688.261336463817 -0.001538719585 -688.261375261696 -0.000038797879 -688.261379584420 -0.000004322724 -688.261426674903 -0.000047090483 -688.261426639796 0.000000035107 -688.261426931178 -0.000000291382 -688.261426979889 -0.000000048711 -688.261426989001 -0.000000009112 -688.261426989215 -0.000000000214 -688.261426989244 -0.000000000029 -688.261426989240 0.000000000004 -688.261426989 16 6.850812006502e+02 -3.347005525729e+03 1.105409634791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.69D+02 9.24D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.11D+02 1.81D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 5.55D-01 9.10D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 4.62D-04 2.19D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 4.54D-08 2.62D-05. 6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 4.49D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.19D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.935 -10.369 121.342 -8.353 -2.307 70.233 274.181 -18.058 247.313 -23.172 -13.679 114.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052S 2017-06-21T20:24:55.000+02:00 -18.80269 -18.80148 -18.77923 -18.74990 -10.01024 -9.96043 -9.95979 -9.95595 -9.95243 -9.91156 -9.90823 -9.90296 -9.90147 -9.89780 -1.01962 -0.94805 -0.93573 -0.91426 -0.78095 -0.72152 -0.68354 -0.67721 -0.63258 -0.59885 -0.55728 -0.54737 -0.52523 -0.47847 -0.46296 -0.45843 -0.45493 -0.44855 -0.43687 -0.41077 -0.39070 -0.38713 -0.37597 -0.35763 -0.35146 -0.34022 -0.32934 -0.31743 -0.31430 -0.30337 -0.30219 -0.29924 -0.27480 -0.26084 -0.23948 -0.21425 -0.21105 -0.17597 -0.03135 -0.02096 0.01592 0.03512 0.06029 0.07207 0.08162 0.08542 0.10596 0.10902 0.11989 0.12206 0.12856 0.13557 0.14218 0.15500 0.17007 0.17453 0.17802 0.18380 0.19453 0.20396 0.21803 0.22374 0.24142 0.24284 0.24801 0.25304 0.27803 0.28599 0.28946 0.30754 0.31278 0.32244 0.33436 0.34138 0.35015 0.35570 0.37431 0.37678 0.38346 0.39236 0.40685 0.41267 0.41865 0.42620 0.43576 0.43865 0.45285 0.46869 0.49896 0.51360 0.52055 0.54820 0.60193 0.61591 0.62221 0.63709 0.65262 0.65526 0.68638 0.71183 0.75664 0.76031 0.77747 0.78626 0.80149 0.81884 0.83120 0.84235 0.84832 0.88646 0.92156 0.94208 0.95328 0.96036 0.97337 0.97489 0.98850 1.01894 1.02115 1.04449 1.07787 1.09636 1.11161 1.13125 1.15935 1.17494 1.21956 1.22634 1.25473 1.36892 1.41291 1.48757 1.62029 1.68485 1.75223 1.75949 22.29652 22.46300 22.48383 22.54310 22.57268 22.59728 22.62995 22.68643 22.71380 22.78611 41.45780 41.51019 41.53800 41.55104 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 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.267956 -0.266323 -0.479342 -0.481048 -0.573525 -0.012424 0.532864 -0.495792 0.209420 -0.465714 0.155549 -0.374799 -0.325338 -0.204320 0.233398 0.197041 0.225646 0.315047 0.229543 0.210012 0.199376 0.246635 0.228189 0.237774 0.366141 0.359943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.267956 -0.266323 -0.113202 -0.121104 -0.143086 0.213221 0.532864 -0.180744 0.209420 -0.236170 0.155549 0.034590 -0.078702 0.261643 0.00000 -1.21827376e+00 6.49532958e-01 -2.90638174e-01 1.68935401e+02 -1.03690168e+01 1.21342362e+02 -8.35315536e+00 -2.30713990e+00 7.02332145e+01 -9.1012 -3.0185 -0.0008 -0.0004 0.0005 10.2061 30.5021 48.2337 73.1836 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 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|A|A|A|A|A|A|A|A|A|A|A|A 30.4477 48.2298 73.1604 86.5384 121.0012 181.7211 213.2311 224.1529 244.0621 257.9101 316.3724 344.0292 412.6015 420.5581 448.6984 494.4623 510.4327 530.4048 597.9884 617.0532 676.3979 717.6733 749.1963 775.9858 806.7921 828.5380 840.9176 890.0318 913.2919 922.2941 928.8927 968.3476 976.9610 1029.3879 1042.8942 1058.3141 1063.1265 1072.0633 1124.1053 1128.1548 1172.1256 1183.2374 1191.6471 1217.9010 1248.3417 1255.0858 1275.9936 1304.7399 1349.6651 1364.1325 1376.7819 1397.5401 1408.6415 1438.8269 1447.4980 1460.2721 1475.6502 1485.8202 1611.3086 1630.2188 2953.1981 2966.3854 2978.9215 2991.6949 3019.7201 3037.2010 3100.8549 3130.4093 3175.3384 3178.3440 3507.2384 3599.9499 4.4210 5.1407 3.2180 3.5930 3.5923 4.4123 4.6946 4.8729 1.1200 5.5204 5.7211 3.3615 4.6816 2.9203 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