Gaussian 09 GINC-KIMIK2077 CBGUSER 000188975 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 96.041 0 1 AuxInfo=1/0/N:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1036.inp" -scrdir="/scratch/" chk=000188975.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188975 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 6 6 4 12 7 13 7 5 8 9 6 10 7 11 1.4415 0.9782 1.3809 0.9945 1.21 1.4967 1.1085 1.1086 1.3378 1.1021 1.4692 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 5 5 8 4 4 6 5 5 7 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 13 5 8 9 8 9 9 6 10 10 7 11 11 3 6 6 110.0879 112.3037 104.5077 109.1765 109.1099 112.0701 112.0645 109.7311 122.8006 114.4724 122.727 121.0988 123.8676 115.0336 119.3581 109.7069 130.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 1 1 8 8 9 9 4 4 10 10 5 5 11 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 8 9 3 6 6 10 6 10 6 10 7 11 7 11 2 3 2 3 -179.4047 -59.3444 60.5751 -0.0015 -179.9997 179.992 -0.0036 61.89 -118.1056 -61.9885 118.0159 -179.9908 0.0044 0.0044 179.9996 179.9994 0.0015 0.0039 -179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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= 1415 LenP2D= 5342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.28D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00808 0.01139 0.01173 0.01426 0.01688 0.01944 0.02099 0.02911 0.06732 0.07713 0.11026 0.13181 0.13695 0.16000 0.16006 0.17355 0.20926 0.22049 0.23031 0.24469 0.26021 0.32129 0.32753 0.32763 0.33472 0.34458 0.34879 0.43010 0.48516 0.48999 0.52228 0.58409 0.87868 RFO step: Lambda=-1.95145665D-06. 1 2 3 0.00278338 0.00001103 0.00000000 0.00000795 0.00000385 0.00000385 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 2.77308 1.87008 2.66498 1.88088 2.37071 2.85011 2.10245 2.10245 2.57018 2.07638 2.79431 2.07001 1.91952 1.89783 1.85896 1.94466 1.94431 1.91867 1.91850 1.87913 2.18151 2.01460 2.08707 2.10704 2.14482 2.03133 2.12549 1.92700 2.23069 -3.13554 -1.04319 1.05570 0.00030 3.13973 3.13966 -0.00223 1.03056 -2.11133 -1.03495 2.10635 3.14131 -0.00008 0.00003 -3.14136 -3.13944 -0.00017 0.00196 3.14123 -0.00005 -0.00021 -0.00050 -0.00006 0.00034 -0.00033 0.00002 0.00003 0.00026 0.00000 -0.00043 -0.00009 0.00020 -0.00012 0.00015 -0.00003 -0.00002 -0.00005 -0.00005 -0.00001 0.00006 0.00005 -0.00011 -0.00005 0.00002 0.00003 -0.00008 0.00017 -0.00009 -0.00001 0.00001 -0.00003 -0.00005 0.00006 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00004 0.00026 -0.00031 0.00021 0.00058 -0.00038 0.00002 0.00002 0.00004 0.00006 -0.00105 -0.00001 0.00057 -0.00122 0.00060 -0.00009 -0.00008 -0.00004 -0.00005 -0.00035 0.00039 0.00070 -0.00109 -0.00069 0.00004 0.00065 -0.00127 0.00113 0.00014 -0.00033 -0.00005 -0.00060 0.00022 -0.00023 -0.00016 -0.00015 -0.00040 -0.00038 0.00008 0.00009 0.00003 0.00000 0.00001 -0.00002 0.00026 -0.00022 0.00028 -0.00020 -0.00037 -0.00059 -0.00085 -0.00020 0.00033 -0.00103 0.00008 0.00011 0.00054 0.00000 -0.00076 -0.00026 0.00045 -0.00029 0.00025 0.00016 0.00020 -0.00019 -0.00019 -0.00024 0.00011 0.00025 -0.00037 0.00004 -0.00001 -0.00003 0.00020 0.00040 -0.00057 -0.00124 -0.00122 -0.00128 -0.00466 0.00529 -0.00065 -0.00095 -0.00088 -0.00119 -0.00035 -0.00066 -0.00057 -0.00040 -0.00025 -0.00008 -0.00535 0.00537 -0.00551 0.00521 -0.00033 -0.00033 -0.00116 0.00002 0.00091 -0.00142 0.00009 0.00013 0.00058 0.00006 -0.00181 -0.00027 0.00102 -0.00151 0.00086 0.00007 0.00013 -0.00023 -0.00024 -0.00059 0.00050 0.00095 -0.00145 -0.00064 0.00003 0.00061 -0.00108 0.00151 -0.00045 -0.00157 -0.00127 -0.00188 -0.00444 0.00507 -0.00081 -0.00110 -0.00128 -0.00157 -0.00028 -0.00057 -0.00054 -0.00040 -0.00024 -0.00009 -0.00508 0.00515 -0.00522 0.00501 2.77275 1.86975 2.66382 1.88090 2.37162 2.84869 2.10254 2.10258 2.57076 2.07644 2.79250 2.06974 1.92053 1.89632 1.85981 1.94473 1.94444 1.91844 1.91826 1.87854 2.18201 2.01556 2.08561 2.10639 2.14486 2.03194 2.12441 1.92851 2.23024 -3.13710 -1.04446 1.05382 -0.00414 -3.13839 3.13885 -0.00334 1.02928 -2.11290 -1.03522 2.10578 3.14077 -0.00048 -0.00021 -3.14146 3.13866 0.00498 -0.00326 -3.13694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000496 0.000142 0.009358 0.002782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.813351e-06 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 6 6 4 12 7 13 7 5 8 9 6 10 7 11 1.4675 0.9896 1.4102 0.9953 1.2545 1.5082 1.1126 1.1126 1.3601 1.0988 1.4787 1.0954 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 4 7 1 1 1 5 5 8 4 4 6 5 5 7 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 13 5 8 9 8 9 9 6 10 10 7 11 11 3 6 6 109.9802 108.7376 106.5104 111.4209 111.4009 109.9317 109.9219 107.6661 124.9914 115.4283 119.5802 120.7243 122.8894 116.3864 121.7818 110.4087 127.8094 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 12 12 12 13 13 1 1 8 8 9 9 4 4 10 10 5 5 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 7 7 7 5 8 9 3 6 6 10 6 10 6 10 7 11 7 11 2 3 2 -179.6531 -59.7702 60.4871 0.0171 -180.1067 179.8891 -0.128 59.0467 -120.9704 -59.2981 120.6848 179.9838 -0.0046 0.0016 -179.9868 180.1234 -0.0098 0.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 5.907848 0.000000 5.056366 2.238180 0.000000 1.441484 4.815673 4.457620 0.000000 2.323591 3.588322 2.962050 1.496740 0.000000 3.608347 2.331059 2.439712 2.489855 1.337808 0.000000 4.748062 1.380931 1.209995 3.845058 2.445144 1.469205 0.000000 2.087213 5.061829 4.966973 1.108520 2.171608 2.861845 4.247409 0.000000 2.086427 5.062548 4.967115 1.108592 2.171593 2.862407 4.247833 1.813162 0.000000 2.347440 4.046671 2.752283 2.195824 1.102134 2.144459 2.712782 2.940843 2.940354 0.000000 4.127774 2.417377 3.324346 2.780035 2.148280 1.093273 2.170984 2.896032 2.897077 3.135837 0.000000 0.978219 6.741262 6.016185 2.000852 3.199822 4.414179 5.644464 2.354946 2.361570 3.323909 4.780299 0.000000 6.713264 0.994517 2.355428 5.709153 4.393526 3.222518 1.984554 5.986561 5.987202 4.682491 3.409464 7.586103 0.000000 8.6142219 1.0915453 0.9749790 -9.93100 -9.92087 -1.02823 -0.95067 -0.93964 -0.74885 -0.66248 -0.58587 -0.51455 -0.48202 -0.45277 -0.42681 -0.40600 -0.40223 -0.38621 -0.35389 -0.32964 -0.29432 -0.27383 -0.25836 -0.23091 -0.22676 -0.08554 0.02724 0.03112 0.04693 0.09216 0.11255 0.12040 0.14499 0.17920 0.19450 0.20171 0.22239 0.26469 0.27377 0.28481 0.30253 0.31300 0.34689 0.36567 0.36914 0.37726 0.41372 0.43527 0.46443 0.54121 0.58691 0.60529 0.63390 0.64748 0.64914 0.71632 0.75946 0.76293 0.78333 0.82516 0.85843 0.87765 0.91039 0.92201 0.98176 1.04424 1.06973 1.14180 1.28732 1.30061 1.54811 1.63428 1.71454 22.30297 22.48136 22.54805 22.70523 41.45925 41.47153 41.54410 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 -18.79945 -18.76925 -18.75720 -10.03091 -9.96483 -9.93100 -9.92087 -1.02823 -0.95067 -0.93964 -0.74885 -0.66248 -0.58587 -0.51455 -0.48202 -0.45277 -0.42681 -0.40600 -0.40223 -0.38621 -0.35389 -0.32964 -0.29432 -0.27383 -0.25836 -0.23091 -0.22676 -0.08554 0.02724 0.03112 0.04693 0.09216 0.11255 0.12040 0.14499 0.17920 0.19450 0.20171 0.22239 0.26469 0.27377 0.28481 0.30253 0.31300 0.34689 0.36567 0.36914 0.37726 0.41372 0.43527 0.46443 0.54121 0.58691 0.60529 0.63390 0.64748 0.64914 0.71632 0.75946 0.76293 0.78333 0.82516 0.85843 0.87765 0.91039 0.92201 0.98176 1.04424 1.06973 1.14180 1.28732 1.30061 1.54811 1.63428 1.71454 22.30297 22.48136 22.54805 22.70523 41.45925 41.47153 41.54410 0.00000 0.58057 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.12548 -0.00222 0.02294 0.02998 -0.01859 -0.01501 0.00430 0.01968 0.00008 0.00798 0.00002 0.00355 0.01773 -0.01071 -0.04560 -0.00009 0.00011 0.00169 0.00002 -0.00002 0.05069 -0.00087 0.00655 0.01566 0.01445 -0.00730 -0.02370 0.00353 -0.00048 -0.01434 -0.01485 -0.00006 -0.00313 -0.00024 0.01600 0.00525 0.01490 -0.00011 -0.00001 -0.00016 -0.00206 -0.00002 -0.00475 -0.01194 -0.00188 -0.01194 0.00856 -0.01530 -0.00005 0.00001 -0.00265 0.00694 0.00000 -0.01004 0.03518 0.01100 -0.01912 -0.02328 -0.00967 -0.01469 -0.00002 -0.05296 0.03008 0.00871 -0.01615 -0.13139 0.00200 -0.00113 0.00018 -0.00295 -0.00062 0.33874 -1.69527 -0.07921 0.00000 0.45929 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00035 -0.16672 -0.00294 0.03060 0.04008 -0.02488 -0.02014 0.00583 0.02633 0.00011 0.01074 0.00003 0.00471 0.02385 -0.01440 -0.06103 -0.00011 0.00015 0.00223 0.00003 -0.00003 0.06728 -0.00116 0.00866 0.01998 0.01868 -0.00981 -0.03132 0.00459 -0.00066 -0.01979 -0.01970 -0.00008 -0.00443 -0.00034 0.02349 0.00739 0.02212 -0.00015 -0.00002 -0.00022 -0.00229 -0.00053 -0.00696 -0.01627 -0.00265 -0.01732 0.01076 -0.02296 -0.00007 0.00001 -0.00409 0.01057 0.00001 -0.01500 0.05293 0.01826 -0.03114 -0.03505 -0.01226 -0.02126 0.00000 -0.08400 0.04749 0.01447 -0.02703 -0.22235 0.00386 0.00026 -0.00010 0.00071 0.00015 -0.36858 1.84533 0.08642 0.00002 0.00858 0.00002 -0.00013 -0.00012 0.00010 0.00004 0.00077 0.47961 0.00825 -0.08917 -0.11855 0.07417 0.06048 -0.01787 -0.07685 -0.00034 -0.03238 -0.00009 -0.01375 -0.07227 0.04373 0.17905 0.00033 -0.00044 -0.00583 -0.00013 0.00005 -0.17247 0.00298 -0.02126 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-0.87345 0.99862 0.68372 0.13119 0.11706 0.00089 -0.21720 0.47040 0.31173 -0.05734 0.04346 -0.15966 -0.05227 -0.00285 0.00716 0.02772 0.00265 -0.04194 0.00842 0.00036 0.00002 -0.00006 0.00024 0.00002 0.00011 -0.00003 0.07792 -0.00217 0.10032 -0.03336 0.08472 0.15807 -0.08970 -0.11310 0.01236 0.00017 -0.05985 -0.00062 -0.06266 0.08459 0.12322 -0.01929 -0.00005 0.00013 -0.00711 -0.00011 0.00001 -0.03123 0.00065 0.19801 0.00523 -0.02073 0.00930 0.01548 -0.07701 -0.00097 -0.01420 -0.08493 0.00001 0.02428 0.00024 -0.01993 -0.05831 -0.03642 -0.02928 0.00012 0.00043 0.03831 -0.14455 -0.16082 0.00257 0.10428 -0.23444 -0.03493 0.01033 0.00027 0.00095 0.41489 0.16775 0.00020 0.32956 0.02781 0.49237 0.49618 -0.23000 0.61772 -0.70475 -0.00501 0.17556 0.12773 -0.02780 -0.48601 0.05788 -0.50020 -0.00854 -0.00330 -0.00103 0.00630 -0.02499 -0.00704 0.01667 0.00039 0.00007 -0.00010 -0.00083 0.00059 0.00032 0.00123 0.01158 -0.00044 -0.00496 -0.01275 0.03013 0.07496 -0.05555 -0.06751 0.00280 0.00019 -0.02562 -0.00033 -0.04844 0.06568 0.08567 -0.01151 -0.00006 0.00016 0.02037 -0.00037 0.00004 -0.18692 0.00409 1.39231 -0.09657 -0.17956 0.01191 -0.03318 -0.77329 -0.01895 -0.46467 -0.42638 -0.00024 -0.23428 0.00015 0.13152 -0.32240 -0.58205 -0.19351 0.00098 0.00197 -0.29136 -0.32303 -0.41502 0.24089 -0.20936 -0.11408 -0.01113 -0.34293 -0.00090 0.00054 -0.86512 -0.55794 0.00145 -1.20991 -0.13959 -0.38961 -1.05707 0.98170 -0.48116 -0.18097 -0.00274 0.29250 0.26137 -0.58652 0.23368 0.00662 0.32348 -0.01100 0.05747 0.01699 -0.04722 -0.00290 -0.00695 0.00341 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 1.13233 0.85951 0.94436 0.90725 0.98385 1.12728 1.34112 0.20839 0.41842 0.54167 1.13231 0.85944 0.95007 0.87864 0.99602 1.20968 1.25892 0.20758 0.42923 0.51525 1.13245 0.85924 0.97437 0.82491 1.28794 1.08923 1.03561 0.43306 0.23027 0.35143 1.17436 0.81426 0.74842 0.62323 0.82735 0.83406 0.95292 0.09120 0.09403 0.19486 1.17451 0.81403 0.77143 0.49076 0.91987 0.93478 0.71343 -0.02088 0.12905 0.18250 1.17433 0.81415 0.75419 0.49912 0.90168 0.93010 0.81293 0.03110 0.14431 0.24265 1.17458 0.81401 0.81319 0.17729 0.88646 0.83907 0.75359 0.12152 0.09198 0.15401 0.51262 0.27069 0.51257 0.27035 0.50139 0.20330 0.51041 0.23091 0.49532 0.15533 0.47227 0.15060 -1.9314 -2.9857 1.0793 3.7161 -26.2677 -45.6675 -41.9419 3.2880 -1.8998 1.0794 11.6913 -7.7084 -3.9829 3.2880 -1.8998 1.0794 -4.3804 -3.2422 -3.0754 -5.2320 -17.7662 6.1103 2.2215 -0.5688 0.3076 3.8064 -649.8853 -166.9744 -58.9424 30.0981 -7.8116 13.1176 19.5360 16.4747 18.4729 -243.6326 -194.9443 -37.8459 16.3932 10.6910 6.4741 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 6.031116 0.000000 5.060680 2.329431 0.000000 1.467453 4.915266 4.456124 0.000000 2.384550 3.648093 2.948010 1.508213 0.000000 3.697891 2.372690 2.456575 2.545030 1.360082 0.000000 4.825370 1.410248 1.254526 3.894440 2.468063 1.478684 0.000000 2.140970 5.122976 4.951866 1.112567 2.157906 2.872600 4.263669 0.000000 2.140726 5.123471 4.951364 1.112571 2.157785 2.873976 4.264283 1.796356 0.000000 2.432636 4.045895 2.652253 2.214754 1.098773 2.128977 2.676620 2.951789 2.950179 0.000000 4.214220 2.480751 3.371701 2.837421 2.160499 1.095405 2.196845 2.901860 2.904657 3.123086 0.000000 0.989605 6.871426 6.031599 2.031048 3.261497 4.505547 5.727975 2.420814 2.424834 3.417924 4.867436 0.000000 6.785721 0.995318 2.393926 5.770228 4.411132 3.234870 1.970091 6.020447 6.020194 4.623881 3.466193 7.670174 0.000000 8.2232399 1.0654750 0.9490190 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= 81 81 81 81 81 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 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= 1412 LenP2D= 5314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.31D-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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -381.024337117717 -380.989607707575 0.034729410141 -381.145672687066 -0.156064979491 -381.127264596400 0.018408090667 -381.193543983247 -0.066279386848 -381.207311036232 -0.013767052985 -381.207529147045 -0.000218110812 -381.207576660115 -0.000047513071 -381.207578041994 -0.000001381879 -381.207633193326 -0.000055151331 -381.207632860235 0.000000333091 -381.207633290811 -0.000000430576 -381.207633292662 -0.000000001852 -381.207633293353 -0.000000000691 -381.207633293554 -0.000000000200 -381.207633293562 -0.000000000008 -381.207633293562 0.000000000000 -381.207633294 17 3.799195730138e+02 -1.456603067813e+03 4.146288981493e+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= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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. -7.59888186e-01 -1.17465465e+00 4.24644780e-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 -0.009136120 0.016915409 -0.005032970 0.016147666 -0.027781981 0.008316620 0.003019737 0.068725800 -0.022492928 -0.005271407 0.000046751 0.000088630 -0.014240762 0.004086353 -0.000696503 0.016478716 -0.006345168 0.001330318 -0.004704137 -0.043266145 0.014301560 0.005252883 -0.005307690 0.001501377 0.005296331 -0.005336348 0.001539515 0.002876233 -0.003005618 0.000829326 -0.002071868 -0.000913900 0.000388846 -0.009934622 -0.000878690 0.000772662 -0.003712651 0.003061230 -0.000846451 0.068725800 0.015737492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -381.214821667817 -381.214874192974 -0.000052525157 -381.214847947989 0.000026244985 -381.214879809277 -0.000031861289 -381.214881030764 -0.000001221487 -381.214947021216 -0.000065990452 -381.214947011708 0.000000009508 -381.214947052415 -0.000000040708 -381.214947066413 -0.000000013998 -381.214947069520 -0.000000003107 -381.214947070196 -0.000000000676 -381.214947070202 -0.000000000006 -381.214947070206 -0.000000000005 -381.214947070 13 3.795123399777e+02 -1.447719617303e+03 4.104345374616e+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= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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. (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 -18.808019 -18.774805 -18.761738 -10.036268 -9.970492 -9.936179 -9.926418 -1.010885 -0.942340 -0.931143 -0.745261 -0.662033 -0.582741 -0.512022 -0.477106 -0.453215 -0.422168 -0.408818 -0.391655 -0.386466 -0.354604 -0.332367 -0.297384 -0.275001 -0.255963 -0.232625 -0.229108 -0.093500 0.018393 0.022270 0.043787 0.081368 0.111938 0.119567 0.142978 0.150711 0.186986 0.190423 0.217897 0.265810 0.270681 0.286063 0.286628 0.305663 0.348175 0.355110 0.367447 0.374132 0.405297 0.417677 0.449426 0.526559 0.564051 0.595952 0.629757 0.641904 0.644136 0.721788 0.748831 0.760698 0.775654 0.816163 0.854765 0.872899 0.907662 0.920918 0.978478 1.022361 1.054072 1.141463 1.276285 1.295690 1.558140 1.614638 1.705296 22.294284 22.469813 22.544330 22.687254 41.453786 41.460413 41.535474 29.116347 29.119219 29.117358 15.958358 15.959761 15.955660 15.954849 2.507727 2.542387 2.850458 1.631655 1.696980 1.809541 1.376086 1.827830 1.449626 1.045149 2.245023 1.569229 1.793316 1.625178 2.104169 2.086121 2.254465 1.690256 2.438509 2.030914 1.758478 1.978336 1.481714 1.569348 1.645381 1.277356 1.391433 1.220308 2.612759 1.676809 1.875054 1.259507 1.241647 1.550305 1.021873 2.247481 1.456204 1.507327 1.843317 1.530730 1.360105 2.038844 2.669957 1.639641 2.871965 3.093899 2.468181 2.537624 2.189792 2.687430 2.652668 2.712065 2.794780 2.644238 2.906523 3.183555 2.908058 3.141848 2.838403 2.632387 2.470171 2.545120 2.910814 2.836135 2.707833 4.864096 4.641521 5.160995 57.407457 57.400132 57.384531 57.394796 105.854715 105.853237 105.842442 3.795123399777D+02 PT257S 2017-10-24T22:14:12.000+02:00 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 -0.464167 -0.437146 -0.218514 -0.354699 -0.109475 -0.304558 0.174308 0.216698 0.217081 0.295314 0.258680 0.349346 0.377134 0.00000 -9.93618 -9.92642 -1.01089 -0.94234 -0.93114 -0.74526 -0.66203 -0.58274 -0.51202 -0.47711 -0.45322 -0.42217 -0.40882 -0.39166 -0.38647 -0.35460 -0.33237 -0.29738 -0.27500 -0.25596 -0.23262 -0.22911 -0.09350 0.01839 0.02227 0.04379 0.08137 0.11194 0.11957 0.14298 0.15071 0.18699 0.19042 0.21790 0.26581 0.27068 0.28606 0.28663 0.30566 0.34817 0.35511 0.36745 0.37413 0.40530 0.41768 0.44943 0.52656 0.56405 0.59595 0.62976 0.64190 0.64414 0.72179 0.74883 0.76070 0.77565 0.81616 0.85477 0.87290 0.90766 0.92092 0.97848 1.02236 1.05407 1.14146 1.27629 1.29569 1.55814 1.61464 1.70530 22.29428 22.46981 22.54433 22.68725 41.45379 41.46041 41.53547 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 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0.00585 -0.18709 -0.21123 -0.54348 -0.36950 0.13631 0.08690 -0.14229 -0.35517 0.03099 0.00001 0.86290 -0.58072 0.00503 -0.99363 0.12547 0.40711 -1.12513 1.12559 -0.42816 -0.22647 -0.00277 0.30877 0.29570 -0.55992 0.22059 0.01131 0.32691 -0.01272 0.05942 0.01701 -0.04491 -0.00565 -0.00908 0.00211 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 1.13237 0.85948 0.94638 0.91814 0.97642 1.11575 1.33970 0.21560 0.42223 0.54045 1.13239 0.85936 0.95509 0.89308 0.99286 1.18749 1.25796 0.21450 0.42577 0.51438 1.13254 0.85916 0.97784 0.84935 1.29200 1.05103 1.03046 0.45243 0.23823 0.36420 1.17438 0.81429 0.74491 0.63382 0.81960 0.83011 0.94997 0.09380 0.10127 0.19307 1.17454 0.81406 0.77212 0.49239 0.91074 0.93628 0.70512 -0.02686 0.12907 0.18790 1.17436 0.81418 0.75383 0.50724 0.89133 0.92578 0.81054 0.02579 0.15120 0.24771 1.17468 0.81404 0.81253 0.21300 0.86793 0.82699 0.73858 0.11956 0.08187 0.16421 0.50964 0.27181 0.50962 0.27163 0.50312 0.20526 0.50982 0.23545 0.48899 0.15951 0.47397 0.14862 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 -0.466533 -0.432883 -0.247240 -0.355215 -0.095349 -0.301962 0.186620 0.218550 0.218748 0.291618 0.254733 0.351501 0.377414 0.00000 -7.84797300e-01 -1.20200679e+00 4.29351590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9948 -3.0552 1.0913 3.8084 -26.1691 -45.9727 -42.2473 3.7290 -2.0337 1.0453 11.9606 -7.8430 -4.1176 3.7290 -2.0337 1.0453 -6.7971 -3.9402 -3.1241 -5.4961 -15.8310 5.3683 2.2546 -0.6704 0.5006 3.8376 -661.3611 -173.4413 -59.9377 39.1461 -10.6744 18.5489 20.1809 15.8869 19.2252 -251.9544 -200.9057 -39.0583 16.9136 10.2416 8.0314 0 -381.2149471 5.345E-9 2.547E-4 8.8924278,-5.8311111,-3.0613167,2.7724518,-1.5120046,0.7771647 C01 [X(C4H6O3)] -0.7847973 -1.2020068 0.4293516 @ -0.000235220 -0.000268517 0.000139883 -0.000250024 0.000348132 -0.000035687 0.000057272 0.000350778 -0.000019921 0.000307349 0.000394571 -0.000154375 -0.000582163 -0.000097929 0.000065352 0.000596947 0.000083648 0.000032139 -0.000070535 -0.000994304 0.000067477 0.000023458 -0.000034984 0.000009729 0.000010686 -0.000040579 0.000007371 0.000074474 -0.000006537 -0.000006943 -0.000007824 0.000086116 -0.000023360 0.000160176 0.000154221 -0.000082135 -0.000084597 0.000025385 0.000000469 96.041 AuxInfo=1/0/N:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000188975 EM64L-G09RevD.01 24-Oct-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:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1353.inp" -scrdir="/scratch/" chk=000188975-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 000188975 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| 0.001009 0.000256 0.007821 0.002978 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.680675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 276.5577650286 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:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 6.031116 0.000000 5.060680 2.329431 0.000000 1.467453 4.915267 4.456124 0.000000 2.384550 3.648093 2.948010 1.508213 0.000000 3.697891 2.372691 2.456575 2.545030 1.360082 0.000000 4.825369 1.410248 1.254527 3.894439 2.468062 1.478683 0.000000 2.140970 5.122976 4.951866 1.112567 2.157907 2.872600 4.263669 0.000000 2.140726 5.123471 4.951363 1.112570 2.157785 2.873975 4.264283 1.796356 0.000000 2.432637 4.045896 2.652252 2.214755 1.098773 2.128977 2.676620 2.951790 2.950179 0.000000 4.214220 2.480752 3.371701 2.837421 2.160499 1.095404 2.196844 2.901859 2.904656 3.123086 0.000000 0.989605 6.871427 6.031599 2.031048 3.261497 4.505548 5.727975 2.420815 2.424835 3.417924 4.867436 0.000000 6.785721 0.995318 2.393926 5.770229 4.411132 3.234871 1.970091 6.020448 6.020194 4.623881 3.466193 7.670175 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:5,6,4,7,1,2,3/CRV:1.3,2.3,4.3,7.1/rA:13OOO1CC3C3C3HHHHHH/rB:;;s1;s4;s5;s2s3s6;s4;s4;s5;s6;s1;s2;/rC:;;;;;;;;;;;;; 8.2232372 1.0654749 0.9490189 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= 1412 LenP2D= 5314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.31D-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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -381.033625442650 -380.962008350111 0.071617092539 -381.133758094391 -0.171749744280 -381.103721191725 0.030036902665 -381.197091190173 -0.093369998448 -381.214387648225 -0.017296458052 -381.214824001115 -0.000436352890 -381.214911867854 -0.000087866739 -381.214916430935 -0.000004563082 -381.214917230147 -0.000000799211 -381.214943667753 -0.000026437606 -381.214943668681 -0.000000000928 -381.214943685184 -0.000000016503 -381.214943695638 -0.000000010454 -381.214943696508 -0.000000000871 -381.214943696530 -0.000000000022 -381.214943696535 -0.000000000004 -381.214943697 17 3.795123500657e+02 -1.447719549964e+03 4.104344911731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 402653184 MDV= 396821411 LenX= 396821411 LenY= 396814246 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= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6710456. 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= 1.54D+02 7.21D+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= 5.84D+01 1.92D+00. 39 vectors produced by pass 2 Test12= 3.54D-15 2.38D-09 XBig12= 1.78D-01 8.40D-02. 39 vectors produced by pass 3 Test12= 3.54D-15 2.38D-09 XBig12= 1.58D-04 2.29D-03. 23 vectors produced by pass 4 Test12= 3.54D-15 2.38D-09 XBig12= 1.41D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 3.54D-15 2.38D-09 XBig12= 8.06D-13 1.42D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.521 1.179 51.718 -0.016 0.013 27.646 140.911 10.482 107.017 -0.005 0.046 39.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT148.100S 2017-10-24T22:15:45.000+02:00 -18.80802 -18.77480 -18.76174 -10.03627 -9.97049 -9.93618 -9.92642 -1.01088 -0.94234 -0.93114 -0.74526 -0.66204 -0.58274 -0.51202 -0.47711 -0.45322 -0.42217 -0.40882 -0.39166 -0.38647 -0.35461 -0.33237 -0.29738 -0.27500 -0.25597 -0.23262 -0.22911 -0.09350 0.01839 0.02227 0.04379 0.08137 0.11194 0.11956 0.14297 0.15071 0.18698 0.19042 0.21789 0.26578 0.27067 0.28605 0.28663 0.30566 0.34817 0.35513 0.36746 0.37413 0.40530 0.41768 0.44943 0.52655 0.56404 0.59595 0.62976 0.64190 0.64414 0.72179 0.74883 0.76070 0.77565 0.81616 0.85476 0.87290 0.90766 0.92092 0.97847 1.02235 1.05407 1.14146 1.27629 1.29568 1.55815 1.61463 1.70531 22.29428 22.46981 22.54433 22.68725 41.45379 41.46042 41.53548 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 -0.466532 -0.432881 -0.247228 -0.355233 -0.095260 -0.301979 0.186598 0.218555 0.218761 0.291562 0.254721 0.351499 0.377417 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 -0.115033 -0.055464 -0.247228 0.082083 0.196302 -0.047258 0.186598 0.00000 7.47908205e-01 -1.29838325e+00 -2.56919800e-03 8.65205256e+01 1.17886758e+00 5.17178641e+01 -1.60063101e-02 1.25706750e-02 2.76459601e+01 -65.3563 -2.4992 -0.0011 -0.0010 -0.0009 7.2248 14.0659 120.7015 124.4102 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 -65.2544 120.7012 124.4087 195.2833 279.7266 319.9929 352.8973 516.3932 572.1371 597.9255 665.7940 817.2091 903.1836 974.1107 996.6558 1011.5971 1023.7149 1072.1965 1181.4994 1201.6750 1231.0749 1264.0738 1325.5729 1386.8882 1456.8917 1647.7333 1672.3034 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