Gaussian 09 GINC-KIMIK2024 CBGUSER 000160534 EM64L-G09RevD.01 5-Sep-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 96.041 0 1 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10836.inp" -scrdir="/scratch/" chk=000160534.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 000160534 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 4 4 4 5 5 7 7 4 10 6 13 6 5 6 8 7 9 11 12 1.4158 0.9726 1.3592 0.981 1.2241 1.4978 1.5198 1.0956 1.338 1.0875 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 4 6 1 1 1 5 5 6 4 4 7 2 2 3 5 5 11 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 10 13 5 6 8 6 8 8 7 9 9 3 4 4 11 12 12 107.5619 111.8649 108.111 109.5223 108.0249 110.2945 112.3194 108.5157 123.889 117.7033 118.4056 122.5478 111.9096 125.527 120.4371 121.5202 118.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 1 1 6 6 8 8 1 1 5 5 8 8 4 4 9 9 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 4 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 8 3 4 7 9 7 9 7 9 2 3 2 3 2 3 11 12 11 12 174.1835 -65.6081 52.4065 0.4812 179.1182 -119.798 59.6738 120.4787 -60.0495 -0.7073 178.7645 -179.19 -0.6018 -60.3238 118.2644 63.102 -118.3098 179.7495 -0.2982 0.2812 -179.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1451 LenP2D= 5580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.69D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00708 0.00858 0.01764 0.02233 0.02931 0.03145 0.03858 0.06472 0.06703 0.08300 0.13494 0.14600 0.15997 0.16005 0.18038 0.18141 0.18648 0.20157 0.22070 0.26257 0.30457 0.31816 0.34307 0.35264 0.35462 0.35931 0.39223 0.46773 0.50523 0.52327 0.58949 0.84226 RFO step: Lambda=-1.22483039D-07. 1 2 3 0.00095168 0.00000170 0.00000000 0.00000171 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.76503 1.88255 2.61954 1.88208 2.36873 2.87688 2.89784 2.08157 2.55877 2.07763 2.07005 2.07245 1.88230 1.92342 1.94208 1.90181 1.87092 1.91482 1.92406 1.90941 2.16531 2.00754 2.10995 2.15809 1.96620 2.15876 2.11927 2.12488 2.03903 -1.59090 0.52266 2.58733 -0.02977 3.09474 -2.14485 0.96680 2.03240 -1.13913 -0.07147 3.04019 2.70327 -0.45541 -1.44977 1.67473 0.66296 -2.49573 3.11623 -0.02473 0.00625 -3.13472 0.00006 0.00007 -0.00008 -0.00001 0.00013 -0.00003 0.00002 -0.00001 0.00005 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00007 -0.00010 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00007 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00000 -0.00005 -0.00008 0.00004 0.00006 0.00000 -0.00003 0.00004 0.00003 0.00007 -0.00010 0.00002 -0.00001 -0.00002 0.00102 0.00094 0.00099 -0.00004 -0.00007 0.00012 0.00006 0.00015 0.00009 0.00010 0.00005 -0.00050 -0.00052 -0.00050 -0.00052 -0.00047 -0.00049 -0.00008 -0.00003 -0.00002 0.00004 0.00020 0.00013 -0.00016 -0.00002 0.00014 -0.00014 0.00015 -0.00003 0.00009 0.00007 0.00002 0.00003 -0.00008 0.00030 0.00044 -0.00021 -0.00028 -0.00001 0.00001 0.00002 -0.00002 0.00049 -0.00047 0.00019 -0.00047 0.00027 -0.00018 0.00003 0.00015 0.00278 0.00292 0.00269 -0.00020 -0.00054 -0.00049 -0.00047 -0.00051 -0.00049 -0.00054 -0.00053 -0.00109 -0.00144 -0.00068 -0.00103 -0.00066 -0.00101 0.00001 0.00000 -0.00002 -0.00004 0.00018 0.00012 -0.00018 -0.00003 0.00013 -0.00010 0.00008 -0.00007 0.00009 0.00006 0.00002 0.00002 -0.00011 0.00027 0.00049 -0.00021 -0.00033 -0.00009 0.00005 0.00009 -0.00002 0.00046 -0.00044 0.00022 -0.00039 0.00017 -0.00016 0.00002 0.00014 0.00381 0.00386 0.00367 -0.00024 -0.00061 -0.00037 -0.00041 -0.00036 -0.00040 -0.00044 -0.00048 -0.00159 -0.00196 -0.00118 -0.00155 -0.00112 -0.00150 -0.00007 -0.00003 -0.00004 0.00000 2.76522 1.88267 2.61936 1.88206 2.36886 2.87678 2.89793 2.08150 2.55886 2.07769 2.07006 2.07248 1.88219 1.92369 1.94256 1.90160 1.87059 1.91473 1.92410 1.90950 2.16528 2.00799 2.10952 2.15831 1.96581 2.15893 2.11911 2.12491 2.03917 -1.58710 0.52653 2.59100 -0.03000 3.09413 -2.14522 0.96639 2.03204 -1.13953 -0.07191 3.03971 2.70168 -0.45738 -1.45095 1.67318 0.66183 -2.49723 3.11616 -0.02477 0.00621 -3.13472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000037 0.002946 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.847415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 4 4 4 5 5 7 7 4 10 6 13 6 5 6 8 7 9 11 12 1.4632 0.9962 1.3862 0.996 1.2535 1.5224 1.5335 1.1015 1.354 1.0994 1.0954 1.0967 -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 = 0.0|-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 4 6 1 1 1 5 5 6 4 4 7 2 2 3 5 5 11 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 10 13 5 6 8 6 8 8 7 9 9 3 4 4 11 12 12 107.8476 110.2036 111.2729 108.9656 107.1958 109.711 110.2404 109.401 124.0628 115.0233 120.8914 123.6495 112.6551 123.6876 121.4252 121.7468 116.828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 10 10 13 13 1 1 6 6 8 8 1 1 5 5 8 8 4 4 9 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 6 8 3 4 7 9 7 9 7 9 2 3 2 3 2 3 11 12 11 -91.1521 29.9465 148.2429 -1.7054 177.3156 -122.8911 55.3936 116.4478 -65.2674 -4.095 174.1898 154.8861 -26.0933 -83.0656 95.955 37.9848 -142.9946 178.5468 -1.4172 0.358 -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 96.041 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; 0.000000 3.603718 0.000000 2.725352 2.266324 0.000000 1.415768 2.387299 2.443456 0.000000 2.359271 2.880017 3.443470 1.497794 0.000000 2.398429 1.359242 1.224088 1.519850 2.476381 0.000000 3.425422 3.575408 4.642299 2.503713 1.338020 3.542656 0.000000 2.040771 2.669216 3.115304 1.095628 2.165689 2.137277 2.661748 0.000000 2.720286 3.301904 3.530716 2.222735 1.087506 2.827045 2.087435 3.124006 0.000000 0.972551 3.840352 2.691306 1.944526 3.200403 2.594278 4.202912 2.227518 3.635787 0.000000 4.298677 4.350807 5.464148 3.486790 2.106334 4.415482 1.084496 3.742609 2.404857 5.149379 0.000000 3.742655 3.775181 5.020304 2.758583 2.117359 3.850962 1.084367 2.460111 3.066808 4.347040 1.859495 0.000000 4.341654 0.981044 2.386267 3.261386 3.770670 1.950183 4.500434 3.573711 4.032090 4.485388 5.201628 4.728098 0.000000 3.8842413 2.1944490 1.5288503 -9.91527 -9.90253 -1.04806 -0.96958 -0.95327 -0.73799 -0.66498 -0.58455 -0.52577 -0.48387 -0.47730 -0.43529 -0.41977 -0.39405 -0.37693 -0.34690 -0.33347 -0.29360 -0.29043 -0.26078 -0.23829 -0.23122 -0.06033 -0.02934 0.03150 0.04463 0.11119 0.12156 0.13144 0.14430 0.17061 0.17734 0.20342 0.24016 0.26258 0.26887 0.29676 0.30528 0.31493 0.33162 0.36818 0.37260 0.39941 0.42106 0.48184 0.49046 0.53798 0.56323 0.57816 0.60473 0.62331 0.64428 0.71008 0.73877 0.78613 0.78966 0.82520 0.86527 0.87721 0.91075 0.99640 1.02468 1.05668 1.06299 1.17189 1.21999 1.36001 1.55845 1.66497 1.71216 22.32458 22.45396 22.57827 22.68594 41.44312 41.49445 41.52571 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 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 -18.82150 -18.77610 -18.76833 -10.04218 -9.97720 -9.91527 -9.90253 -1.04806 -0.96958 -0.95327 -0.73799 -0.66498 -0.58455 -0.52577 -0.48387 -0.47730 -0.43529 -0.41977 -0.39405 -0.37693 -0.34690 -0.33347 -0.29360 -0.29043 -0.26078 -0.23829 -0.23122 -0.06033 -0.02934 0.03150 0.04463 0.11119 0.12156 0.13144 0.14430 0.17061 0.17734 0.20342 0.24016 0.26258 0.26887 0.29676 0.30528 0.31493 0.33162 0.36818 0.37260 0.39941 0.42106 0.48184 0.49046 0.53798 0.56323 0.57816 0.60473 0.62331 0.64428 0.71008 0.73877 0.78613 0.78966 0.82520 0.86527 0.87721 0.91075 0.99640 1.02468 1.05668 1.06299 1.17189 1.21999 1.36001 1.55845 1.66497 1.71216 22.32458 22.45396 22.57827 22.68594 41.44312 41.49445 41.52571 0.00000 -0.00011 0.58056 0.00000 0.00000 0.00000 0.00000 -0.01232 -0.09428 0.07891 0.03493 -0.02367 0.01531 -0.01923 -0.01154 -0.00902 0.00873 -0.00180 0.01443 -0.00041 0.00553 -0.02239 -0.03769 -0.02219 -0.01307 0.00156 0.00118 -0.00918 0.02235 -0.00613 0.04138 -0.00465 -0.01512 0.02043 -0.02163 -0.01440 0.00491 -0.00151 0.00247 0.01982 0.00687 0.00268 0.02106 -0.00559 -0.00960 0.00422 0.00315 -0.00028 -0.00982 0.00103 0.00511 -0.01023 0.01187 -0.00932 -0.01277 0.01105 -0.00303 -0.01298 0.00268 0.00036 0.00061 -0.01417 0.01916 -0.02567 0.00130 0.02493 0.04163 0.00573 0.01712 0.02125 -0.03601 0.01454 0.02017 -0.04587 -0.12550 -0.00352 -0.00161 -0.00322 -0.00096 -0.34048 -1.34040 1.04046 0.00000 -0.00008 0.45927 0.00003 0.00004 0.00002 -0.00001 -0.01641 -0.12524 0.10486 0.04663 -0.03168 0.02050 -0.02583 -0.01556 -0.01215 0.01155 -0.00221 0.01931 -0.00051 0.00735 -0.03006 -0.05056 -0.02977 -0.01757 0.00215 0.00149 -0.01233 0.03000 -0.00801 0.05515 -0.00640 -0.02005 0.02672 -0.02830 -0.01940 0.00628 -0.00157 0.00281 0.02632 0.00937 0.00379 0.02886 -0.00754 -0.01326 0.00709 0.00401 0.00154 -0.01329 0.00276 0.00855 -0.01441 0.01898 -0.01324 -0.01864 0.01347 -0.00356 -0.01736 0.00464 0.00086 0.00117 -0.02243 0.02982 -0.03880 0.00070 0.03913 0.06296 0.00677 0.02695 0.03417 -0.05902 0.02384 0.03468 -0.07769 -0.21263 0.00073 0.00031 0.00083 0.00017 0.37028 1.46006 -1.13448 0.00002 -0.00009 0.00878 -0.00025 -0.00023 -0.00016 0.00013 0.04836 0.35897 -0.30113 -0.13652 0.09435 -0.06106 0.07840 0.04796 0.03660 -0.03104 0.00185 -0.05624 0.00020 -0.02062 0.09040 0.15082 0.08896 0.05243 -0.00681 -0.00217 0.03544 -0.08581 0.01711 -0.14549 0.02010 0.04801 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-0.48773 -0.04700 0.74171 -1.04416 -0.46015 2.09600 1.86866 -2.67065 0.02864 -0.67224 -0.10363 -0.06243 -0.00763 -0.05850 0.06494 -0.02524 0.03037 0.01751 0.00031 -0.00001 0.00006 0.00042 0.00010 0.00012 0.00005 0.08930 -0.07089 -0.06078 -0.04966 0.10103 0.18097 -0.06931 -0.08569 0.00704 0.00508 -0.08501 0.02206 -0.05468 0.11309 0.02651 0.03882 0.02073 -0.00472 -0.02740 0.02585 0.00284 -0.01253 0.19878 -0.02152 -0.01027 0.00785 0.05033 0.01741 -0.05139 -0.03861 -0.08912 0.00994 -0.04277 -0.00773 -0.00190 -0.04579 -0.01575 -0.09121 0.04221 0.02932 0.05660 0.06424 0.13297 0.00606 -0.00031 0.08317 0.14015 -0.23077 0.16380 0.05221 0.04389 0.27710 0.02068 0.41620 0.23430 -0.14077 -0.29928 0.71510 0.59332 -0.34392 -0.26327 0.56049 -0.07702 0.17240 -0.04843 -0.44089 -0.45332 0.17593 -0.01747 -0.00686 0.00061 -0.00116 -0.02584 0.00698 0.01055 0.00033 -0.00008 -0.00003 -0.00025 0.00178 0.00061 0.00007 0.00711 0.00274 0.00785 -0.02225 0.04485 0.08411 -0.03866 -0.05812 0.00121 -0.01268 -0.03706 0.00368 -0.03370 0.07732 0.02627 0.04236 0.02861 0.01152 -0.01880 0.04471 0.01683 -0.03895 1.39736 -0.00732 -0.04771 0.02010 0.48488 -0.22667 -0.57840 -0.39224 -0.50759 -0.08057 -0.35355 -0.14355 -0.26577 -0.12397 0.08140 -0.42697 0.33951 -0.61531 -0.06320 0.39039 0.37106 0.32640 0.16129 0.05174 0.10316 -0.06768 0.14351 0.07627 -0.38509 -0.76718 0.11390 -0.94611 -1.20590 0.49154 0.25540 -1.07490 -0.47432 -0.23875 0.67782 0.22287 -0.26604 0.51097 -0.10003 0.25542 0.34134 -0.23909 -0.02621 0.02427 -0.07939 -0.00397 -0.00192 0.00130 -0.00344 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 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 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 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 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 1.13231 0.85947 0.94614 0.90727 1.22546 1.00490 1.23246 0.40823 0.26063 0.43684 1.13229 0.85944 0.95258 0.86091 1.17662 1.04296 1.25710 0.37835 0.23059 0.49482 1.13250 0.85918 0.97786 0.83222 1.10995 1.26614 1.01638 0.25282 0.41366 0.34561 1.17431 0.81406 0.75070 0.57706 0.90305 0.75307 0.95634 0.09657 0.02418 0.15696 1.17443 0.81412 0.76540 0.40746 0.87882 0.79457 0.92614 0.00577 0.17814 0.06757 1.17461 0.81394 0.81649 0.20443 0.91042 0.81085 0.74056 0.11561 0.11880 0.16829 1.17444 0.81427 0.76021 0.57932 0.90246 0.77618 0.94344 0.15561 0.23714 0.23106 0.51749 0.25507 0.51627 0.22908 0.49627 0.14947 0.51714 0.25592 0.51796 0.25622 0.47734 0.13917 -0.1945 2.0750 -1.7290 2.7080 -41.3491 -41.3684 -37.4363 1.6960 -2.7321 4.4068 -1.2979 -1.3171 2.6150 1.6960 -2.7321 4.4068 -5.5105 4.3383 1.1349 22.2109 18.2071 -2.4584 -0.6468 -3.1514 -4.2098 3.8276 -588.2512 -269.2957 -73.7741 11.8352 -14.2285 17.4021 15.5026 0.1069 -0.2552 -122.5919 -103.9986 -59.4029 3.5068 -3.1768 -2.1865 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; 0.000000 3.636413 0.000000 2.779099 2.327737 0.000000 1.463193 2.431184 2.460703 0.000000 2.464736 3.147806 3.312342 1.522382 0.000000 2.439451 1.386199 1.253476 1.533473 2.498789 0.000000 3.561440 3.786078 4.533491 2.541699 1.354043 3.551547 0.000000 2.075394 2.557699 3.260387 1.101520 2.165940 2.164967 2.664438 0.000000 2.765947 3.698506 3.285466 2.223142 1.099435 2.854169 2.137944 3.117546 0.000000 0.996202 3.756098 2.261068 2.006699 2.890019 2.399578 4.156959 2.844102 2.859787 0.000000 4.449084 4.664337 5.327084 3.540886 2.140109 4.451904 1.095422 3.756431 2.489665 4.958857 0.000000 3.890870 3.825421 4.981432 2.803228 2.144495 3.843609 1.096695 2.468999 3.122084 4.636916 1.867365 0.000000 4.371381 0.995954 2.427341 3.302274 3.976677 1.966487 4.662214 3.519768 4.357312 4.309268 5.459401 4.760102 0.000000 3.5689625 2.0978427 1.5364918 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1448 LenP2D= 5553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.02D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -380.998022612235 -380.952272534401 0.045750077834 -381.129274082127 -0.177001547726 -381.103962515678 0.025311566449 -381.178047514052 -0.074084998373 -381.198394536467 -0.020347022416 -381.198603311098 -0.000208774631 -381.198661942027 -0.000058630928 -381.198668747570 -0.000006805544 -381.198625770863 0.000042976707 -381.198625802633 -0.000000031770 -381.198625829700 -0.000000027067 -381.198625843325 -0.000000013625 -381.198625847609 -0.000000004284 -381.198625848129 -0.000000000519 -381.198625848139 -0.000000000011 -381.198625848141 -0.000000000002 -381.198625848 17 3.800027321383e+02 -1.493786552558e+03 4.330336211366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.65395551e-02 8.16373056e-01 -6.80244508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 -0.008269690 -0.024684891 0.013030698 -0.015594309 0.022517016 -0.010101606 0.033367424 -0.019737100 0.011059471 -0.003528262 0.008163967 -0.000670964 -0.000556301 0.000719621 0.001604474 -0.012790751 0.003345051 -0.002608025 -0.007242486 0.003635033 -0.003166986 -0.005847013 0.012765916 -0.007978207 0.005765311 -0.004130518 0.006128455 0.013771011 -0.011790525 -0.005547348 -0.006404107 0.002806320 0.002745378 -0.002831604 0.002004274 -0.007651596 0.010160777 0.004385837 0.003156256 0.033367424 0.010899078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -381.211378889224 -381.211429384319 -0.000050495095 -381.211424330768 0.000005053550 -381.211430420817 -0.000006090049 -381.211430468888 -0.000000048071 -381.211430518654 -0.000000049766 -381.211430520659 -0.000000002006 -381.211430520761 -0.000000000102 -381.211430520772 -0.000000000011 -381.211430520773 -0.000000000001 -381.211430521 10 3.795228841491e+02 -1.483122262115e+03 4.279101070354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 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 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 -18.834782 -18.792082 -18.769704 -10.058067 -9.982613 -9.923888 -9.911844 -1.042517 -0.965648 -0.937797 -0.734501 -0.664549 -0.580887 -0.527486 -0.493093 -0.454831 -0.435420 -0.425559 -0.390265 -0.380969 -0.355273 -0.333635 -0.302142 -0.297321 -0.271196 -0.244961 -0.229877 -0.080477 -0.033166 0.017960 0.051193 0.105866 0.109991 0.118666 0.131957 0.154048 0.166075 0.194673 0.225344 0.249513 0.261790 0.279739 0.296206 0.309266 0.328956 0.363934 0.368059 0.404919 0.410313 0.438900 0.467274 0.517023 0.548649 0.567321 0.585393 0.625658 0.638253 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3.795228841491D+02 PT439.600S Tue Sep 5 16:25:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C H H H H H H -0.413721 -0.385652 -0.206338 -0.206313 -0.012411 0.125978 -0.574135 0.227443 0.254646 0.354260 0.226939 0.225813 0.383490 0.00000 -9.92389 -9.91184 -1.04252 -0.96565 -0.93780 -0.73450 -0.66455 -0.58089 -0.52749 -0.49309 -0.45483 -0.43542 -0.42556 -0.39027 -0.38097 -0.35527 -0.33363 -0.30214 -0.29732 -0.27120 -0.24496 -0.22988 -0.08048 -0.03317 0.01796 0.05119 0.10587 0.10999 0.11867 0.13196 0.15405 0.16608 0.19467 0.22534 0.24951 0.26179 0.27974 0.29621 0.30927 0.32896 0.36393 0.36806 0.40492 0.41031 0.43890 0.46727 0.51702 0.54865 0.56732 0.58539 0.62566 0.63825 0.70333 0.74533 0.77184 0.80019 0.82558 0.84465 0.88337 0.91344 0.96229 1.00320 1.02962 1.04243 1.16122 1.22535 1.33345 1.57646 1.63878 1.66567 22.30274 22.43693 22.56677 22.66647 41.43259 41.48481 41.50290 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 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0.01164 0.10020 0.10110 0.20154 0.15083 0.20460 -1.17182 -0.49858 1.12416 -0.23169 -0.38287 -0.85562 -0.48998 -0.72759 -0.35727 -0.28638 -0.56325 -0.18900 0.49784 -0.15213 0.23069 0.19809 -0.34074 -0.01833 0.02097 -0.07539 0.00947 -0.00504 0.00025 0.00046 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 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 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 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 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 1.13238 0.85944 0.94767 0.92115 1.21771 0.99432 1.21933 0.42401 0.29516 0.42540 1.13237 0.85936 0.95715 0.87736 1.15976 1.04875 1.23816 0.37551 0.26395 0.47496 1.13255 0.85915 0.97776 0.85314 1.11918 1.22085 1.03099 0.30839 0.41158 0.32960 1.17440 0.81406 0.74860 0.59475 0.88111 0.73401 0.95818 0.07695 0.04352 0.19906 1.17449 0.81416 0.76573 0.41866 0.87221 0.80540 0.89625 0.01041 0.18320 0.07631 1.17470 0.81397 0.81623 0.23496 0.87465 0.79365 0.75186 0.11468 0.11111 0.14830 1.17447 0.81431 0.75954 0.59030 0.89232 0.78455 0.92627 0.16050 0.22152 0.22879 0.51102 0.23302 0.51259 0.24277 0.47672 0.16301 0.51185 0.26380 0.51151 0.26459 0.47100 0.14290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C H H H H H H -0.436560 -0.387331 -0.243189 -0.224644 -0.016824 0.165894 -0.552569 0.255967 0.244635 0.360271 0.224356 0.223895 0.386099 0.00000 -3.22947339e-02 9.75667729e-01 2.42856886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0821 2.4799 0.6173 2.5569 -39.1017 -42.1792 -41.1604 1.6286 -2.1489 -2.4569 1.7121 -1.3654 -0.3466 1.6286 -2.1489 -2.4569 1.5925 7.5095 12.5868 21.4332 19.1306 0.3413 -3.0063 1.3167 13.5348 2.6770 -564.4451 -280.1502 -105.6900 9.3382 -17.8305 12.5111 -16.3756 4.9924 -7.2047 -119.0543 -111.9050 -76.3318 -1.6489 3.9464 -2.0321 0 -381.2114305 2.157E-9 5.441E-5 1.2728684,-1.0151622,-0.2577062,1.2108145,-1.5976647,-1.8266739 C01 [X(C4H6O3)] -0.0322947 0.9756677 0.2428569 @ 0.000014253 -0.000047643 -0.000076319 -0.000033503 -0.000096577 0.000008348 0.000087349 -0.000076400 0.000063836 -0.000140780 0.000082948 0.000005921 0.000133167 -0.000030009 -0.000023452 0.000012885 0.000119733 -0.000072893 -0.000045103 0.000043502 -0.000007832 0.000006936 0.000005199 0.000006611 -0.000049721 0.000004461 0.000027367 0.000028844 -0.000004160 0.000062431 0.000003066 -0.000012463 0.000021710 0.000001015 -0.000001054 -0.000009879 -0.000018409 0.000012463 -0.000005849 96.041 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000160534 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28588.inp" -scrdir="/scratch/" chk=000160534-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160534 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000167 0.000060 0.001783 0.000806 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.396850e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 294.4778259444 82 192 82 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; 0.000000 3.636413 0.000000 2.779100 2.327737 0.000000 1.463193 2.431184 2.460704 0.000000 2.464736 3.147807 3.312342 1.522382 0.000000 2.439451 1.386199 1.253476 1.533473 2.498790 0.000000 3.561440 3.786078 4.533491 2.541699 1.354043 3.551546 0.000000 2.075394 2.557699 3.260388 1.101519 2.165940 2.164967 2.664438 0.000000 2.765946 3.698506 3.285465 2.223142 1.099435 2.854169 2.137945 3.117546 0.000000 0.996202 3.756098 2.261069 2.006699 2.890019 2.399579 4.156959 2.844102 2.859787 0.000000 4.449084 4.664337 5.327084 3.540887 2.140109 4.451905 1.095422 3.756431 2.489666 4.958858 0.000000 3.890870 3.825421 4.981432 2.803228 2.144495 3.843608 1.096694 2.468998 3.122084 4.636916 1.867364 0.000000 4.371381 0.995953 2.427341 3.302274 3.976676 1.966486 4.662213 3.519768 4.357312 4.309268 5.459401 4.760102 0.000000 C4H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:7,5,4,6,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s2s3s4;s5;s4;s5;s1;s7;s7;s2;/rC:;;;;;;;;;;;;; 3.5689619 2.0978425 1.5364917 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= 1485 NPrTT= 7668 LenC2= 1448 LenP2D= 5553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.02D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -381.020992399993 -380.961527207411 0.059465192582 -381.138548340675 -0.177021133264 -381.108212751241 0.030335589435 -381.190656722764 -0.082443971523 -381.211116361206 -0.020459638442 -381.211348059624 -0.000231698418 -381.211404540682 -0.000056481058 -381.211405687766 -0.000001147084 -381.211428598776 -0.000022911010 -381.211428248439 0.000000350337 -381.211428699505 -0.000000451066 -381.211428702545 -0.000000003040 -381.211428705318 -0.000000002773 -381.211428706762 -0.000000001444 -381.211428706783 -0.000000000021 -381.211428706785 -0.000000000002 -381.211428707 17 3.795228938490e+02 -1.483122219825e+03 4.279100713248e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6735182. IVT= 40360 IEndB= 40360 NGot= 2818572288 MDV= 2812740023 LenX= 2812740023 LenY= 2812732858 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6715283. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.54D-15 2.38D-09 XBig12= 9.91D+01 4.89D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.54D-15 2.38D-09 XBig12= 2.47D+01 1.09D+00. 39 vectors produced by pass 2 Test12= 3.54D-15 2.38D-09 XBig12= 8.43D-02 5.36D-02. 39 vectors produced by pass 3 Test12= 3.54D-15 2.38D-09 XBig12= 3.12D-05 1.16D-03. 23 vectors produced by pass 4 Test12= 3.54D-15 2.38D-09 XBig12= 4.74D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 3.54D-15 2.38D-09 XBig12= 1.98D-13 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 182 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.065 -9.530 51.714 -4.914 5.473 40.672 110.856 -31.786 95.691 -20.159 19.568 70.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT143.900S Tue Sep 5 16:27:27 2017 -18.83478 -18.79208 -18.76970 -10.05807 -9.98261 -9.92389 -9.91184 -1.04252 -0.96565 -0.93780 -0.73450 -0.66455 -0.58089 -0.52749 -0.49309 -0.45483 -0.43542 -0.42556 -0.39027 -0.38097 -0.35527 -0.33363 -0.30214 -0.29732 -0.27120 -0.24496 -0.22988 -0.08048 -0.03317 0.01796 0.05119 0.10586 0.10999 0.11867 0.13196 0.15405 0.16607 0.19467 0.22534 0.24951 0.26180 0.27974 0.29619 0.30926 0.32895 0.36393 0.36806 0.40492 0.41031 0.43890 0.46727 0.51702 0.54866 0.56732 0.58540 0.62566 0.63826 0.70333 0.74533 0.77184 0.80020 0.82558 0.84465 0.88337 0.91344 0.96230 1.00320 1.02962 1.04244 1.16120 1.22535 1.33344 1.57646 1.63877 1.66567 22.30274 22.43693 22.56677 22.66647 41.43259 41.48481 41.50290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C H H H H H H -0.436564 -0.387330 -0.243194 -0.224641 -0.016788 0.165891 -0.552607 0.255966 0.244635 0.360269 0.224355 0.223911 0.386097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.076296 -0.001233 -0.243194 0.031324 0.227848 0.165891 -0.104341 0.00000 -2.44321546e-03 -9.82046368e-01 2.18073451e-01 6.60645029e+01 -9.53026473e+00 5.17139545e+01 -4.91400817e+00 5.47308006e+00 4.06719049e+01 -6.1626 -4.6657 -0.0010 -0.0007 -0.0004 10.9346 45.9390 78.6161 213.4905 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 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 45.9227 78.6105 213.4892 244.5559 315.5046 362.0136 387.2992 448.3584 575.3428 625.8133 653.1039 711.6430 846.0803 940.3739 961.3831 991.0913 1004.6971 1065.3475 1124.3911 1221.1834 1260.1241 1294.9874 1310.6710 1383.6896 1425.8698 1640.2154 1655.6099 3077.7393 3094.6017 3113.8941 3204.5740 3488.9432 3509.5499 8.5231 3.0647 2.5456 4.2022 3.1111 1.3400 2.6985 3.3776 1.3977 4.4537 1.7449 3.4896 2.7266 2.1183 1.3056 5.0363 1.1627 2.3000 2.3447 1.2492 1.3967 1.2278 1.6057 1.4501 1.1854 7.6012 4.9892 1.0859 1.0608 1.0945 1.1148 1.0653 1.0641 0.0106 0.0112 0.0684 0.1481 0.1825 0.1035 0.2385 0.4000 0.2726 1.0277 0.4385 1.0412 1.1500 1.1037 0.7110 2.9147 0.6915 1.5380 1.7465 1.0976 1.3068 1.2131 1.6251 1.6358 1.4200 12.0486 8.0575 6.0604 5.9852 6.2530 6.7449 7.6405 7.7224 2.8616 0.2448 3.4397 17.8385 6.2838 123.0558 28.3677 8.7823 108.9388 14.9190 65.4376 55.9801 20.2267 16.6060 91.6926 172.9909 9.9412 159.0056 0.8674 25.0538 35.9479 9.3353 54.8377 17.0409 7.7493 212.1132 23.6094 7.1578 9.7923 7.6871 19.4361 27.7690 27.0730 8 8 8 6 6 6 6 1 1 1 1 1 1 0.03 0.06 0.26 0.22 -0.11 0.32 -0.24 0.13 -0.36 -0.01 0.06 0.05 0.04 -0.08 -0.07 -0.02 0.03 -0.03 -0.02 -0.09 -0.22 -0.05 0.17 0.00 0.13 -0.16 -0.03 -0.28 -0.07 0.01 0.02 -0.20 -0.30 -0.11 0.00 -0.26 0.19 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