Gaussian 09 GINC-KIMIK2020 CBGUSER 000077603 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:7,6,4,5,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3/rA:15OOCCCC3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s6;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20069.inp" -scrdir="/scratch/" chk=000077603.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 000077603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 3 4 3 5 6 8 5 9 10 11 12 7 13 14 15 1.4326 1.4267 1.4344 1.4278 1.4883 1.096 1.5041 1.0927 1.0955 1.0927 1.0955 1.3374 1.0872 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 6 1 1 1 5 5 9 2 2 2 4 4 11 3 3 7 6 6 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 5 2 6 8 6 8 8 5 9 10 9 10 10 4 11 12 11 12 12 7 13 13 14 15 15 104.399 104.7946 109.9512 109.386 108.1223 110.0673 107.6028 111.6712 103.3412 110.8268 108.0707 113.4476 111.5477 109.3681 103.5123 110.7793 108.0372 113.4513 111.5261 109.3039 124.0314 117.578 118.3906 120.4273 121.5686 118.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 2 2 8 8 1 1 1 9 9 9 10 10 10 3 3 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 3 3 3 4 4 4 3 3 3 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 2 6 8 5 9 10 1 6 8 4 11 12 7 13 7 13 7 13 2 11 12 2 11 12 2 11 12 14 15 14 15 14.5455 135.5232 -102.669 -31.5281 -153.3814 86.7938 9.6493 -110.9182 127.187 -28.6077 -150.5429 89.7599 119.6491 -60.3611 -119.4437 60.5461 0.0027 179.9925 37.9932 158.1234 -77.9265 158.0695 -81.8003 42.1498 -77.8807 42.2495 166.1996 179.9929 -0.0019 0.0032 -179.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8686 LenC2= 1684 LenP2D= 6426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.77D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.01122 0.01320 0.01801 0.02891 0.03130 0.04546 0.05151 0.05719 0.06230 0.06441 0.07947 0.09729 0.10726 0.11029 0.11634 0.12008 0.15647 0.16000 0.16016 0.16676 0.21897 0.22593 0.24636 0.30767 0.32092 0.32886 0.34152 0.34190 0.34257 0.34511 0.34573 0.35277 0.35461 0.35652 0.36297 0.39235 0.42798 0.59751 RFO step: Lambda=-1.61406252D-07. 1 2 3 0.00264407 0.00000485 0.00000000 0.00000298 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.79534 2.80026 2.81821 2.80072 2.84035 2.09274 2.90490 2.08093 2.09342 2.08162 2.09270 2.55957 2.07392 2.06945 2.07368 1.86203 1.86654 1.85855 1.90228 1.93532 1.94808 1.85532 1.96155 1.78978 1.86659 1.92824 1.99793 1.94615 1.92833 1.79194 1.86830 1.93065 1.99402 1.94810 1.92472 2.15041 2.01133 2.12139 2.12555 2.11973 2.03790 0.26295 2.36681 -1.74820 -0.57427 -2.68198 1.50179 0.17079 -1.90335 2.23533 -0.51609 -2.62117 1.56454 2.17516 -0.97758 -2.06010 1.07034 0.02253 -3.13021 0.66586 2.68204 -1.40254 2.68049 -1.58652 0.61209 -1.39758 0.61859 2.81721 3.12810 -0.01601 -0.00166 3.13742 -0.00005 -0.00011 0.00005 -0.00011 0.00004 0.00004 0.00013 0.00001 0.00005 0.00001 0.00005 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00080 0.00003 0.00038 -0.00004 0.00022 0.00024 -0.00006 0.00005 0.00018 0.00008 0.00018 -0.00003 0.00013 0.00004 0.00005 -0.00005 -0.00010 0.00007 0.00039 0.00036 -0.00052 -0.00008 -0.00021 -0.00016 0.00010 0.00011 0.00024 0.00000 -0.00027 0.00003 0.00021 0.00009 0.00015 -0.00014 -0.00029 -0.00003 0.00026 -0.00024 -0.00027 0.00014 0.00013 0.00141 0.00104 0.00128 -0.00098 -0.00122 -0.00102 -0.00130 -0.00152 -0.00090 0.00071 0.00044 0.00061 0.00389 0.00317 0.00391 0.00319 0.00330 0.00258 0.00015 0.00048 0.00009 0.00028 0.00062 0.00022 0.00011 0.00044 0.00004 -0.00106 -0.00077 -0.00029 0.00000 -0.00021 -0.00018 0.00033 -0.00012 -0.00008 -0.00005 0.00027 -0.00004 -0.00001 -0.00002 -0.00003 0.00009 -0.00008 0.00001 -0.00003 -0.00004 0.00008 -0.00008 0.00016 0.00018 0.00003 -0.00016 -0.00013 -0.00016 -0.00011 0.00007 0.00014 -0.00002 0.00006 0.00006 -0.00007 0.00002 -0.00001 -0.00005 0.00005 -0.00008 -0.00014 0.00022 0.00005 0.00001 -0.00006 0.00166 0.00174 0.00180 -0.00105 -0.00108 -0.00113 -0.00158 -0.00174 -0.00149 0.00096 0.00097 0.00095 0.00127 0.00147 0.00129 0.00149 0.00102 0.00122 0.00005 0.00000 0.00002 -0.00011 -0.00016 -0.00014 0.00007 0.00002 0.00004 0.00048 -0.00035 0.00027 -0.00056 -0.00101 -0.00015 0.00071 -0.00015 0.00014 0.00019 0.00022 0.00001 0.00017 0.00006 0.00015 0.00006 0.00004 0.00005 0.00002 -0.00009 -0.00002 -0.00001 0.00055 0.00053 -0.00049 -0.00023 -0.00034 -0.00032 -0.00001 0.00018 0.00038 -0.00002 -0.00021 0.00009 0.00014 0.00011 0.00014 -0.00019 -0.00025 -0.00011 0.00012 -0.00002 -0.00023 0.00015 0.00008 0.00307 0.00278 0.00309 -0.00203 -0.00230 -0.00215 -0.00288 -0.00326 -0.00239 0.00167 0.00141 0.00156 0.00516 0.00464 0.00520 0.00468 0.00432 0.00380 0.00020 0.00049 0.00010 0.00017 0.00046 0.00008 0.00018 0.00046 0.00008 -0.00058 -0.00111 -0.00003 -0.00056 2.79433 2.80011 2.81892 2.80056 2.84049 2.09293 2.90512 2.08094 2.09360 2.08168 2.09285 2.55963 2.07396 2.06950 2.07370 1.86194 1.86651 1.85853 1.90283 1.93586 1.94759 1.85508 1.96120 1.78946 1.86658 1.92842 1.99831 1.94613 1.92812 1.79202 1.86844 1.93076 1.99416 1.94791 1.92447 2.15030 2.01145 2.12137 2.12533 2.11988 2.03797 0.26602 2.36959 -1.74511 -0.57630 -2.68428 1.49964 0.16791 -1.90662 2.23294 -0.51442 -2.61976 1.56610 2.18032 -0.97294 -2.05491 1.07502 0.02686 -3.12640 0.66607 2.68252 -1.40243 2.68066 -1.58607 0.61217 -1.39740 0.61906 2.81729 3.12752 -0.01712 -0.00169 3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000031 0.009842 0.002643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.004334e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 3 4 3 5 6 8 5 9 10 11 12 7 13 14 15 1.4792 1.4818 1.4913 1.4821 1.5031 1.1074 1.5372 1.1012 1.1078 1.1015 1.1074 1.3545 1.0975 1.0951 1.0973 -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 = 0.0|-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 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 3 3 1 1 1 2 2 6 1 1 1 5 5 9 2 2 2 4 4 11 3 3 7 6 6 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 5 2 6 8 6 8 8 5 9 10 9 10 10 4 11 12 11 12 12 7 13 13 14 15 15 106.6864 106.9447 106.4869 108.9928 110.8859 111.6167 106.3019 112.3884 102.547 106.9475 110.48 114.4729 111.5063 110.485 102.6703 107.0459 110.6179 114.2489 111.6178 110.2781 123.2092 115.2408 121.5469 121.7853 121.4516 116.763 -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 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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 2 2 8 8 1 1 1 9 9 9 10 10 10 3 3 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 3 3 3 4 4 4 3 3 3 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 2 6 8 5 9 10 1 6 8 4 11 12 7 13 7 13 7 13 2 11 12 2 11 12 2 11 12 14 15 14 15.066 135.6085 -100.1642 -32.9032 -153.666 86.0461 9.7854 -109.0542 128.0748 -29.5697 -150.1819 89.6416 124.6274 -56.0112 -118.0352 61.3262 1.2911 -179.3476 38.1512 153.6693 -80.3594 153.5808 -90.9011 35.0702 -80.0753 35.4428 161.4141 179.227 -0.9172 -0.0952 -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 92.0523 AuxInfo=1/0/N:7,6,4,5,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3/rA:15OOCCCC3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s6;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.347848 0.000000 1.432617 1.434432 0.000000 1.426659 2.303165 2.259258 0.000000 2.299578 1.427796 2.267635 1.504124 0.000000 2.383919 2.395382 1.488346 3.442971 3.251596 0.000000 3.448653 3.458205 2.496324 4.637442 4.511370 1.337366 0.000000 2.056790 2.051754 1.096000 2.855781 3.046189 2.149685 2.643054 0.000000 2.082768 3.267834 3.196499 1.092717 2.182754 4.163591 5.394023 3.864710 0.000000 2.050608 2.718357 2.711890 1.095474 2.161664 4.106818 5.159046 2.910030 1.785513 0.000000 3.264820 2.083145 3.192863 2.182764 1.092672 4.250188 5.456790 3.783838 2.712561 2.452078 0.000000 2.714805 2.051162 2.747219 2.161395 1.095472 3.266521 4.583080 3.726702 2.451201 3.069561 1.784766 0.000000 2.748455 2.763459 2.212575 3.626425 3.276482 1.087218 2.086455 3.109982 4.133396 4.496584 4.293831 2.925853 0.000000 4.324225 4.336041 3.478336 5.519473 5.320047 2.105667 1.084522 3.723969 6.180918 6.136966 6.281492 5.212606 2.403660 0.000000 3.761423 3.766596 2.755447 4.948857 4.943660 2.117274 1.084377 2.443835 5.803747 5.255440 5.810266 5.226372 3.066248 1.859150 0.000000 6.4322727 1.9300449 1.6548151 -9.90143 -9.89592 -1.02332 -0.92754 -0.73896 -0.68442 -0.58465 -0.58354 -0.51927 -0.47186 -0.46328 -0.42447 -0.41808 -0.39154 -0.37752 -0.35416 -0.32505 -0.30420 -0.29184 -0.25038 -0.22269 -0.20821 -0.03200 0.06465 0.08296 0.09676 0.10961 0.11840 0.13085 0.14786 0.16286 0.16554 0.17675 0.18242 0.19790 0.20612 0.24360 0.25322 0.27624 0.29555 0.30279 0.31297 0.33523 0.34306 0.35066 0.37299 0.38620 0.40782 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5.486568 3.969283 0.000000 2.138162 2.790176 2.853959 1.107792 2.199725 4.248186 5.328487 3.076019 1.814835 0.000000 3.323876 2.089760 3.281349 2.228744 1.101548 4.352489 5.552576 3.850890 2.833161 2.474647 0.000000 2.791612 2.139810 2.900293 2.200833 1.107408 3.437649 4.762415 3.871071 2.478301 3.108428 1.812544 0.000000 2.721011 2.817711 2.206902 3.670199 3.345675 1.097470 2.143470 3.129280 4.122274 4.566765 4.367112 3.050878 0.000000 4.423469 4.436307 3.518011 5.677854 5.474489 2.143930 1.095106 3.762457 6.292359 6.322073 6.406156 5.421974 2.505495 0.000000 3.861125 3.827331 2.769028 5.091367 5.069696 2.142380 1.097344 2.457704 5.909680 5.433625 5.887287 5.398656 3.123822 1.866998 0.000000 6.2163640 1.8203171 1.5683049 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8686 LenC2= 1678 LenP2D= 6388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.08D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.164994749047 -345.202002838787 -0.037008089740 -345.267422042573 -0.065419203786 -345.270703770779 -0.003281728206 -345.272476472529 -0.001772701750 -345.272485829166 -0.000009356636 -345.272489781516 -0.000003952350 -345.272490466198 -0.000000684682 -345.272421218422 0.000069247776 -345.272421341982 -0.000000123560 -345.272421334587 0.000000007396 -345.272421380304 -0.000000045718 -345.272421380441 -0.000000000136 -345.272421380533 -0.000000000092 -345.272421380539 -0.000000000006 -345.272421380540 -0.000000000001 -345.272421381 16 3.442995356106e+02 -1.434776718465e+03 4.316784473689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.59778582e-01 -2.00747657e-02 1.93093839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007839961 0.022101704 0.014722041 -0.000523074 -0.022733923 -0.015348270 -0.041355035 0.004620952 -0.014740680 0.029558374 0.009105192 -0.003608966 0.022358234 -0.011664553 0.019181899 0.000091642 0.001585209 0.006577610 -0.009681433 0.000069462 -0.003240764 -0.005232923 -0.002332182 -0.008629363 0.000704655 0.005077354 0.004130023 0.008930795 -0.001528985 -0.007643915 0.002729481 -0.005138674 -0.003172803 0.004097764 0.000937295 0.010797799 0.006657172 -0.000831870 0.006569708 -0.007358651 -0.000524989 0.002380116 -0.003137039 0.001258009 -0.007974435 0.041355035 0.011817502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -345.283706273573 -345.283724808667 -0.000018535094 -345.283724359828 0.000000448839 -345.283724995143 -0.000000635315 -345.283724999169 -0.000000004026 -345.283725002013 -0.000000002844 -345.283725002225 -0.000000000212 -345.283725002239 -0.000000000014 -345.283725002242 -0.000000000003 -345.283725002 9 3.436519439931e+02 -1.418848919799e+03 4.242465816235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.774136 -18.772380 -9.997270 -9.955206 -9.954722 -9.909544 -9.904338 -0.983139 -0.896318 -0.729635 -0.678863 -0.581071 -0.572265 -0.512874 -0.457113 -0.449774 -0.416437 -0.411990 -0.385150 -0.366783 -0.356476 -0.325545 -0.302771 -0.277837 -0.248583 -0.220341 -0.210546 -0.042213 0.041106 0.077884 0.085561 0.101445 0.107623 0.123351 0.140847 0.150597 0.154611 0.165811 0.171056 0.189869 0.211664 0.242147 0.253463 0.275952 0.288481 0.294627 0.305775 0.317759 0.329953 0.348486 0.362512 0.372577 0.397183 0.410085 0.448801 0.466102 0.532412 0.568392 0.603131 0.732173 0.793254 0.813396 0.831252 0.864651 0.869030 0.915602 0.950876 0.979342 1.035312 1.059526 1.067104 1.095652 1.155354 1.166942 1.219146 1.260906 1.343893 1.624714 1.796328 22.350973 22.459705 22.543584 22.570699 22.682533 41.492757 41.549264 29.117693 29.117870 15.960673 15.958748 15.958515 15.955642 15.956958 2.259670 2.787653 1.562627 1.657084 1.791135 1.632031 1.327814 1.254206 1.366855 1.450610 1.283129 1.352530 1.382497 1.510849 1.191447 1.892494 2.461793 1.293443 2.134982 2.207024 1.528900 2.036885 1.716563 1.657873 1.208969 1.616896 1.184226 1.411392 1.899938 1.424486 1.786573 1.465245 1.146303 1.290934 1.236880 1.319166 1.201568 1.529698 1.525391 1.582466 1.739484 2.214202 1.582399 1.797932 2.091214 1.976378 1.706372 1.814730 1.728090 2.264541 1.763240 2.818808 2.669098 2.652183 2.793969 2.780650 2.705872 2.942974 2.809721 3.009517 2.936647 2.952145 2.569342 2.612763 2.876556 2.667472 2.620377 2.722461 2.813462 2.934365 5.056422 5.198377 57.400932 57.402760 57.397119 57.379116 57.396759 105.846404 105.848168 3.436519439931D+02 PT277.800S 2017-06-17T23:58:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.239337 -0.236387 -0.080278 -0.324651 -0.333717 -0.012406 -0.580168 0.222427 0.236288 0.212590 0.232867 0.212943 0.240567 0.223947 0.225316 0.00000 -9.90954 -9.90434 -0.98314 -0.89632 -0.72963 -0.67886 -0.58107 -0.57227 -0.51287 -0.45711 -0.44977 -0.41644 -0.41199 -0.38515 -0.36678 -0.35648 -0.32554 -0.30277 -0.27784 -0.24858 -0.22034 -0.21055 -0.04221 0.04111 0.07788 0.08556 0.10145 0.10762 0.12335 0.14085 0.15060 0.15461 0.16581 0.17106 0.18987 0.21166 0.24215 0.25346 0.27595 0.28848 0.29463 0.30577 0.31776 0.32995 0.34849 0.36251 0.37258 0.39718 0.41009 0.44880 0.46610 0.53241 0.56839 0.60313 0.73217 0.79325 0.81340 0.83125 0.86465 0.86903 0.91560 0.95088 0.97934 1.03531 1.05953 1.06710 1.09565 1.15535 1.16694 1.21915 1.26091 1.34389 1.62471 1.79633 22.35097 22.45971 22.54358 22.57070 22.68253 41.49276 41.54926 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 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 -18.77414 -18.77238 -9.99727 -9.95521 -9.95472 -9.90954 -9.90434 -0.98314 -0.89632 -0.72963 -0.67886 -0.58107 -0.57227 -0.51287 -0.45711 -0.44977 -0.41644 -0.41199 -0.38515 -0.36678 -0.35648 -0.32554 -0.30277 -0.27784 -0.24858 -0.22034 -0.21055 -0.04221 0.04111 0.07788 0.08556 0.10145 0.10762 0.12335 0.14085 0.15060 0.15461 0.16581 0.17106 0.18987 0.21166 0.24215 0.25346 0.27595 0.28848 0.29463 0.30577 0.31776 0.32995 0.34849 0.36251 0.37258 0.39718 0.41009 0.44880 0.46610 0.53241 0.56839 0.60313 0.73217 0.79325 0.81340 0.83125 0.86465 0.86903 0.91560 0.95088 0.97934 1.03531 1.05953 1.06710 1.09565 1.15535 1.16694 1.21915 1.26091 1.34389 1.62471 1.79633 22.35097 22.45971 22.54358 22.57070 22.68253 41.49276 41.54926 0.58057 -0.00052 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08298 0.09294 0.00179 0.02272 0.03574 0.02700 -0.01139 0.00707 0.02490 0.00059 -0.01457 -0.00909 -0.01546 -0.00936 -0.00044 -0.02874 -0.02690 0.00708 -0.00272 -0.00348 -0.01993 -0.03433 -0.04179 -0.00968 -0.00259 0.02130 -0.00090 0.00861 -0.01683 0.00337 -0.00099 0.00635 0.00105 -0.00321 -0.00066 0.00175 0.00513 -0.00079 0.00028 0.00766 -0.01879 -0.00529 0.00400 0.00751 0.01597 0.00066 -0.00085 -0.00357 0.01274 0.01804 0.01495 0.01095 0.00412 0.02320 0.00602 -0.00519 0.00518 -0.00073 0.00263 -0.00588 -0.00247 0.00520 0.01249 0.00386 0.00508 -0.00569 0.00035 0.01437 0.04257 0.03452 -0.08505 -0.11254 -0.00102 0.00034 -0.00163 0.00009 -0.00071 1.15365 -1.29007 0.45928 -0.00043 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.11000 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0.31262 -1.85180 -0.27017 2.44659 -0.06600 -0.22481 0.09189 -0.29228 -0.18597 0.50167 0.71097 -0.02924 -0.90589 -0.50729 0.29242 0.12092 -0.57351 -0.43710 -0.97686 2.20157 1.63660 -0.34049 -2.35318 -0.11323 -0.57263 -0.04862 0.01871 -0.06217 -0.00312 0.07529 -0.00667 0.02602 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13247 0.85927 0.95200 0.92001 0.94253 1.11903 1.32829 0.18423 0.37065 0.46701 1.13248 0.85927 0.95338 0.91451 1.01149 1.09984 1.27397 0.24865 0.36076 0.41710 1.17464 0.81393 0.77281 0.54838 0.83397 0.66842 0.96345 0.03186 0.07012 0.18077 1.17443 0.81420 0.75160 0.59982 0.74088 0.87673 0.96816 0.07540 0.09679 0.20486 1.17443 0.81421 0.75121 0.59672 0.78122 0.89141 0.91318 0.12017 0.10071 0.16583 1.17448 0.81415 0.77199 0.40394 0.91393 0.74905 0.91990 -0.05852 0.23226 0.08082 1.17447 0.81430 0.75971 0.58786 0.93806 0.72935 0.93547 0.12932 0.28012 0.21121 0.51701 0.26814 0.51362 0.25412 0.51406 0.27367 0.51334 0.25705 0.51461 0.27350 0.51325 0.24814 0.51224 0.26558 0.51162 0.27089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.275493 -0.271449 -0.058360 -0.302888 -0.309080 -0.002004 -0.559871 0.214844 0.232254 0.212268 0.229612 0.211884 0.238618 0.222175 0.217489 0.00000 5.08037739e-01 -1.76144130e-02 1.80879388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2913 -0.0448 0.4597 1.3714 -32.1783 -49.6181 -39.1053 -0.0431 1.3252 -1.7159 8.1223 -9.3176 1.1953 -0.0431 1.3252 -1.7159 3.5999 -1.1062 -0.8660 6.9559 -0.2362 0.9103 -2.3390 0.6134 1.4140 0.4050 -689.3112 -206.0613 -91.6120 1.2320 -9.1899 -0.7159 2.3741 -1.6841 -0.3935 -160.9204 -132.0456 -50.3988 0.8123 2.0447 2.1499 0 -345.283725 6.632E-9 6.584E-5 6.0387173,-6.9273844,0.8886671,-0.0320279,0.9852618,-1.2757455 C01 [X(C5H8O2)] 0.5080377 -0.0176144 0.1808794 @ 0.000081576 -0.000126248 0.000068216 0.000103457 -0.000006060 0.000081523 0.000028945 0.000136104 -0.000043493 -0.000146855 0.000192238 -0.000005098 -0.000117853 -0.000153622 -0.000096633 -0.000027314 -0.000015029 0.000059221 0.000015856 -0.000045503 -0.000055919 -0.000012179 -0.000021936 -0.000036638 0.000002061 0.000039372 -0.000019686 0.000048926 -0.000020874 -0.000042084 0.000008416 -0.000011957 0.000006578 0.000027429 0.000019222 0.000054861 0.000001984 0.000014331 0.000011969 -0.000007182 -0.000002066 0.000022443 -0.000007267 0.000002028 -0.000005261 92.0523 AuxInfo=1/0/N:7,6,4,5,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3/rA:15OOCCCC3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s6;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000077603 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,6,4,5,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3/rA:15OOCCCC3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s6;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20499.inp" -scrdir="/scratch/" chk=000077603-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 000077603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000210 0.000067 0.122720 0.043877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 305.6666665290 86 200 86 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,4,5,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3/rA:15OOCCCC3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s6;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.379980 0.000000 1.479228 1.491332 0.000000 1.481834 2.357749 2.375441 0.000000 2.355532 1.482075 2.389345 1.537207 0.000000 2.427849 2.476849 1.503051 3.556459 3.375132 0.000000 3.531958 3.534330 2.514712 4.775145 4.642166 1.354465 0.000000 2.140686 2.092281 1.107429 2.981854 3.160647 2.180261 2.669039 0.000000 2.087997 3.326621 3.279420 1.101180 2.231163 4.228467 5.486568 3.969283 0.000000 2.138162 2.790177 2.853960 1.107793 2.199726 4.248187 5.328488 3.076020 1.814835 0.000000 3.323876 2.089760 3.281348 2.228744 1.101548 4.352489 5.552575 3.850890 2.833161 2.474648 0.000000 2.791612 2.139810 2.900293 2.200832 1.107408 3.437650 4.762415 3.871070 2.478300 3.108429 1.812544 0.000000 2.721011 2.817710 2.206902 3.670199 3.345675 1.097470 2.143469 3.129279 4.122274 4.566766 4.367112 3.050878 0.000000 4.423469 4.436308 3.518012 5.677854 5.474489 2.143930 1.095106 3.762457 6.292359 6.322074 6.406156 5.421974 2.505495 0.000000 3.861125 3.827330 2.769028 5.091368 5.069695 2.142379 1.097344 2.457705 5.909680 5.433626 5.887287 5.398656 3.123821 1.866998 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,4,5,3,1,2/E:(3,4)(6,7)/CRV:1.3,2.3/rA:15OOCCCC3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s6;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 6.2163643 1.8203169 1.5683048 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= 1711 NPrTT= 8686 LenC2= 1678 LenP2D= 6388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.08D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.184789290351 -345.214738481680 -0.029949191329 -345.276610553750 -0.061872072070 -345.281565599744 -0.004955045993 -345.283739530161 -0.002173930417 -345.283771750877 -0.000032220716 -345.283775398552 -0.000003647675 -345.283776338714 -0.000000940162 -345.283727843428 0.000048495286 -345.283728026580 -0.000000183152 -345.283727978736 0.000000047845 -345.283728066502 -0.000000087766 -345.283728067863 -0.000000001361 -345.283728067980 -0.000000000117 -345.283728067995 -0.000000000015 -345.283728067998 -0.000000000002 -345.283728068 16 3.436519581910e+02 -1.418848992096e+03 4.242466393084e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7940940. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 1.14D+02 6.06D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 2.12D+01 1.59D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 1.04D-01 6.56D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 1.94D-05 1.04D-03. 24 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 1.21D-09 5.14D-06. 2 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 4.10D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.367 -0.991 42.512 -4.837 1.363 48.520 136.607 -3.738 69.869 -14.332 -0.805 77.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.300S 2017-06-17T23:59:05.000+02:00 -18.77413 -18.77238 -9.99727 -9.95521 -9.95472 -9.90954 -9.90434 -0.98314 -0.89632 -0.72963 -0.67886 -0.58107 -0.57226 -0.51287 -0.45711 -0.44977 -0.41644 -0.41199 -0.38515 -0.36678 -0.35648 -0.32554 -0.30277 -0.27783 -0.24858 -0.22034 -0.21054 -0.04221 0.04111 0.07789 0.08556 0.10145 0.10762 0.12335 0.14085 0.15060 0.15461 0.16581 0.17106 0.18987 0.21166 0.24215 0.25346 0.27595 0.28848 0.29463 0.30577 0.31776 0.32995 0.34849 0.36252 0.37258 0.39718 0.41009 0.44881 0.46610 0.53241 0.56839 0.60312 0.73218 0.79325 0.81341 0.83126 0.86464 0.86903 0.91561 0.95087 0.97935 1.03532 1.05953 1.06711 1.09564 1.15535 1.16694 1.21914 1.26091 1.34389 1.62472 1.79632 22.35097 22.45970 22.54359 22.57070 22.68253 41.49276 41.54927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.275490 -0.271425 -0.058359 -0.302857 -0.309176 -0.002025 -0.559855 0.214846 0.232252 0.212266 0.229624 0.211912 0.238624 0.222179 0.217483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.275490 -0.271425 0.156486 0.141661 0.132360 0.236599 -0.120192 0.00000 -5.10333851e-01 2.25920105e-02 1.73625097e-01 8.63671543e+01 -9.90681580e-01 4.25121457e+01 -4.83730614e+00 1.36304834e+00 4.85196713e+01 -27.2992 -0.0011 -0.0011 -0.0009 3.4586 7.7135 32.0709 91.6500 229.7104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7181 91.6010 229.7074 308.4471 321.1650 427.1449 611.5222 647.6758 677.9630 834.3491 859.3373 861.0367 914.6022 957.6914 962.4742 973.2877 1006.6110 1048.3518 1104.1794 1155.7118 1165.8396 1194.3807 1249.9030 1277.5679 1315.3383 1320.4543 1324.0197 1433.6427 1468.6866 1473.5891 1661.1378 2987.9563 2993.7327 3004.2680 3091.8067 3093.3378 3102.5123 3129.1272 3203.5290 3.5586 2.8274 1.8342 2.3383 2.6218 5.0885 2.3758 1.9788 7.3719 2.9627 2.6194 2.8816 2.7438 1.3343 2.3036 2.7077 1.2020 4.1179 1.6520 1.1667 2.3357 1.2696 1.1640 1.2969 1.2716 1.2493 1.2213 1.2088 1.0893 1.0985 4.6791 1.0694 1.0611 1.0877 1.0950 1.0645 1.1036 1.0948 1.1142 0.0020 0.0140 0.0570 0.1311 0.1593 0.5470 0.5235 0.4891 1.9964 1.2151 1.1397 1.2587 1.3523 0.7211 1.2573 1.5113 0.7176 2.6665 1.1867 0.9182 1.8705 1.0671 1.0714 1.2472 1.2962 1.2834 1.2614 1.4638 1.3844 1.4055 7.6073 5.6253 5.6032 5.7842 6.1673 6.0014 6.2590 6.3160 6.7372 13.5701 0.9293 1.4313 5.6184 9.2195 10.4231 4.1174 0.6979 5.7169 60.8660 11.7257 30.4685 31.1552 91.8591 5.9879 4.2940 10.3709 191.9238 5.8150 1.4341 23.4290 8.2566 5.4227 1.4889 2.1679 16.3518 2.3103 35.6986 6.1465 1.2543 0.7285 63.1706 63.1774 54.6702 28.4438 5.0400 35.4635 6.2463 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