Gaussian 09 GINC-KIMIK2073 CBGUSER 000138198 EM64L-G09RevD.01 11-Jul-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 68.0309 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4866.inp" -scrdir="/scratch/" chk=000138198.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138198 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 3 4 4 5 5 2 4 5 4 5 6 7 8 9 10 11 1.472 1.4241 1.4314 1.4974 1.5045 1.0966 1.0925 1.0949 1.093 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 6 1 1 1 3 3 8 2 2 2 3 3 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 105.074 106.4437 101.5626 109.6263 114.3083 109.0874 113.8704 108.1765 102.7348 109.0728 109.9999 112.5993 112.6563 109.5414 106.7752 109.7216 107.7067 112.3728 111.3039 108.8369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 1 1 1 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 3 8 9 3 10 11 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 -25.12 40.3453 -79.3244 160.512 -0.5643 -122.5957 119.0774 -39.5517 77.6384 -157.8655 75.7465 -167.0634 -42.5673 -162.6204 -45.4303 79.0658 24.3382 144.684 -92.9531 -91.357 28.9888 151.3518 147.7059 -91.9483 30.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 900 LenP2D= 3677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 6.01D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.01417 0.04093 0.04744 0.05360 0.05768 0.05989 0.06443 0.07112 0.08972 0.10466 0.11018 0.11555 0.12011 0.20028 0.22203 0.26566 0.30250 0.32751 0.34129 0.34298 0.34399 0.34515 0.34591 0.34963 0.38687 0.41206 RFO step: Lambda=-5.91754476D-08. 1 2 0.00077734 0.00000050 0.00002076 0.00002075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.91012 2.80368 2.80484 2.94107 2.94323 2.08347 2.08363 2.08952 2.08580 2.08948 2.08576 1.76504 1.76717 1.79418 1.95589 1.93173 1.93050 1.95755 1.89372 1.84256 1.91641 1.83182 1.94961 1.98702 1.92973 1.84413 1.91682 1.83181 1.94907 1.98600 1.92950 -0.85114 0.69215 -1.41194 2.79681 0.67739 -1.42719 2.78162 -0.28089 1.80134 -2.28083 1.79235 -2.40860 -0.20759 -2.37435 -0.29212 1.90889 -0.25782 1.82558 -2.25819 -2.34874 -0.26535 1.93407 1.81769 -2.38210 -0.18268 -0.00001 0.00000 0.00008 0.00005 -0.00006 0.00005 0.00001 0.00005 0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00026 -0.00013 -0.00009 -0.00001 -0.00042 0.00011 0.00000 0.00007 0.00003 0.00003 0.00012 0.00043 0.00014 0.00015 -0.00001 0.00016 0.00006 -0.00005 -0.00029 0.00009 0.00017 -0.00002 0.00006 -0.00005 -0.00022 0.00014 -0.00021 0.00017 0.00019 0.00000 -0.00029 0.00119 -0.00130 -0.00151 -0.00132 -0.00064 -0.00084 -0.00049 0.00090 0.00118 0.00089 0.00105 0.00134 0.00104 0.00079 0.00107 0.00078 -0.00022 -0.00028 -0.00051 -0.00032 -0.00038 -0.00061 0.00005 -0.00001 -0.00024 -0.00012 0.00007 0.00021 0.00011 -0.00005 0.00004 0.00004 0.00006 0.00001 0.00010 -0.00003 0.00011 0.00000 -0.00002 -0.00012 -0.00006 0.00019 -0.00005 0.00006 0.00011 0.00019 -0.00009 -0.00003 -0.00016 0.00000 0.00001 0.00022 -0.00017 -0.00002 0.00000 -0.00002 0.00020 -0.00042 -0.00055 -0.00059 0.00017 0.00007 0.00009 0.00054 0.00082 0.00067 0.00069 0.00097 0.00082 0.00064 0.00092 0.00077 -0.00040 -0.00015 -0.00020 -0.00034 -0.00008 -0.00014 -0.00052 -0.00026 -0.00032 0.00012 -0.00008 0.00013 0.00011 -0.00045 0.00015 0.00004 0.00014 0.00005 0.00013 0.00009 0.00056 0.00018 0.00021 -0.00016 0.00007 0.00022 -0.00012 -0.00022 0.00025 0.00033 -0.00012 0.00002 -0.00022 -0.00022 0.00021 -0.00002 -0.00002 0.00016 -0.00003 -0.00030 0.00137 -0.00171 -0.00206 -0.00190 -0.00045 -0.00076 -0.00039 0.00144 0.00201 0.00155 0.00176 0.00232 0.00187 0.00143 0.00199 0.00154 -0.00061 -0.00042 -0.00071 -0.00066 -0.00046 -0.00076 -0.00046 -0.00026 -0.00056 2.91025 2.80361 2.80497 2.94118 2.94278 2.08361 2.08367 2.08966 2.08585 2.08961 2.08586 1.76560 1.76735 1.79439 1.95574 1.93180 1.93072 1.95744 1.89350 1.84280 1.91674 1.83170 1.94963 1.98679 1.92951 1.84435 1.91680 1.83180 1.94923 1.98597 1.92919 -0.84978 0.69044 -1.41400 2.79490 0.67693 -1.42796 2.78123 -0.27945 1.80335 -2.27928 1.79411 -2.40628 -0.20572 -2.37293 -0.29013 1.91043 -0.25843 1.82516 -2.25890 -2.34940 -0.26581 1.93331 1.81723 -2.38236 -0.18324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000022 0.002801 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161847e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 3 4 4 5 5 2 4 5 4 5 6 7 8 9 10 11 1.54 1.4836 1.4843 1.5563 1.5575 1.1025 1.1026 1.1057 1.1038 1.1057 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 4 5 5 6 1 1 1 3 3 8 2 2 2 3 3 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 101.1292 101.2513 102.7989 112.0645 110.68 110.6096 112.1596 108.5021 105.5708 109.8021 104.9558 111.7045 113.8476 110.5652 105.6611 109.8254 104.9551 111.6734 113.7891 110.5521 -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 4 2 2 2 1 1 1 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 8 9 3 10 11 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 -48.7668 39.6573 -80.8981 160.2452 38.8114 -81.7722 159.3751 -16.094 103.2091 -130.6821 102.6943 -138.0025 -11.8938 -136.0404 -16.7372 109.3715 -14.7717 104.598 -129.3846 -134.573 -15.2033 110.8141 104.1458 -136.4845 -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 68.0309 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.472009 0.000000 2.282575 2.357031 0.000000 1.424052 2.298923 1.497374 0.000000 2.325680 1.431450 1.504470 2.325647 0.000000 2.653390 2.863682 1.096591 2.132531 2.131886 0.000000 3.266872 3.280169 1.092487 2.186882 2.187966 1.772982 0.000000 2.060478 2.689182 2.168138 1.094851 2.735541 3.058000 2.491402 0.000000 2.070568 3.253155 2.167400 1.092994 3.297316 2.403908 2.689918 1.787141 0.000000 3.087767 2.073950 2.170627 3.244619 1.093520 2.336320 2.769856 3.794992 4.092772 0.000000 3.044381 2.049443 2.158262 2.862892 1.094572 3.013247 2.403392 2.864604 3.905471 1.779550 0.000000 7.6443808 7.3512838 4.1967441 -1.04050 -0.84737 -0.73840 -0.58365 -0.56905 -0.47568 -0.46104 -0.41974 -0.39221 -0.35171 -0.34418 -0.31083 -0.30843 -0.26277 -0.17543 -0.03505 0.06712 0.08848 0.09393 0.12522 0.13053 0.13805 0.18429 0.20593 0.20822 0.22481 0.24620 0.26996 0.28598 0.33795 0.34550 0.35709 0.37366 0.43276 0.43929 0.61323 0.66785 0.73153 0.73721 0.84247 0.87999 0.90534 0.93336 0.94997 0.96264 1.05920 1.08431 1.16381 1.17556 1.24640 1.58513 1.74016 22.42824 22.54388 22.63386 41.46752 41.48112 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 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 -18.80222 -18.80022 -9.95089 -9.94675 -9.91474 -1.04050 -0.84737 -0.73840 -0.58365 -0.56905 -0.47568 -0.46104 -0.41974 -0.39221 -0.35171 -0.34418 -0.31083 -0.30843 -0.26277 -0.17543 -0.03505 0.06712 0.08848 0.09393 0.12522 0.13053 0.13805 0.18429 0.20593 0.20822 0.22481 0.24620 0.26996 0.28598 0.33795 0.34550 0.35709 0.37366 0.43276 0.43929 0.61323 0.66785 0.73153 0.73721 0.84247 0.87999 0.90534 0.93336 0.94997 0.96264 1.05920 1.08431 1.16381 1.17556 1.24640 1.58513 1.74016 22.42824 22.54388 22.63386 41.46752 41.48112 0.58053 -0.00062 0.00000 0.00001 0.00000 -0.08980 0.08447 0.03351 0.04800 -0.00275 0.00467 -0.02083 -0.01622 0.00365 -0.02163 -0.00720 0.01372 -0.03786 -0.01348 -0.00523 0.04284 -0.02796 -0.02130 0.00395 0.02288 0.00463 0.00006 0.00250 -0.00256 -0.00294 0.00291 -0.00192 -0.00019 -0.00162 0.01403 -0.01674 -0.00945 -0.00646 0.00852 0.01674 0.02916 0.02246 0.01239 -0.00198 0.00980 0.00700 -0.00125 0.00347 0.00013 0.00241 -0.00560 0.01084 -0.00502 0.02751 -0.01999 -0.11947 -0.08361 -0.00441 -0.00044 0.00006 -1.62797 0.58718 0.45934 -0.00049 0.00001 0.00004 0.00003 -0.11909 0.11258 0.04469 0.06437 -0.00388 0.00629 -0.02785 -0.02192 0.00483 -0.02904 -0.00962 0.01842 -0.05088 -0.01821 -0.00685 0.05744 -0.03745 -0.02741 0.00555 0.03006 0.00615 -0.00084 0.00328 -0.00414 -0.00424 0.00262 -0.00335 -0.00034 -0.00182 0.01992 -0.02549 -0.01389 -0.00843 0.01127 0.02333 0.04178 0.02979 0.02009 -0.00194 0.01508 0.01202 -0.00308 0.00637 -0.00020 0.00480 -0.00897 0.01767 -0.00729 0.04536 -0.03161 -0.19774 -0.14312 0.00098 -0.00005 -0.00010 1.77356 -0.64012 0.00865 -0.00012 0.00006 -0.00039 -0.00030 0.33932 -0.33153 -0.13002 -0.19492 0.01564 -0.01887 0.08263 0.06841 -0.01360 0.08804 0.02831 -0.05537 0.15608 0.05785 0.01697 -0.16855 0.10710 0.04893 -0.02423 -0.07050 -0.01458 0.02393 -0.00774 0.02949 0.01880 0.02265 0.03043 0.00252 -0.00467 -0.08461 0.15198 0.07094 0.01644 -0.02402 -0.08481 -0.17345 -0.05840 -0.14217 -0.01458 -0.09440 -0.11437 0.05890 -0.07777 0.01018 -0.06047 0.06673 -0.13331 0.03350 -0.35825 0.20909 1.64637 1.35106 0.01844 0.01363 0.00642 -0.42298 0.16747 -0.00663 0.00088 0.00109 0.00084 0.00036 0.27685 -0.28667 -0.14150 -0.20264 -0.01418 -0.01627 0.10402 0.06514 -0.02579 0.11734 0.02821 -0.04482 0.19122 0.06037 0.05416 -0.49034 0.41545 0.53731 0.05843 -0.50288 -0.09781 -0.14210 -0.04283 -0.07234 0.01348 -0.26003 -0.17283 -0.00137 0.12736 -0.09773 -0.41349 -0.05775 0.26051 -0.28965 -0.20925 -0.32333 -0.69560 0.10503 0.10256 0.14797 0.66890 -0.42114 0.55856 -0.15405 0.53578 -0.21085 0.13799 0.04580 0.48437 0.05501 -2.69693 -2.56486 -0.06462 0.01735 0.02226 0.44330 -0.23109 -0.00050 -0.00012 -0.00018 -0.00001 -0.00001 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-0.01162 0.06117 -0.04525 -0.06960 -0.08610 0.10081 0.09690 -0.04721 0.10386 -0.05271 -0.18447 -0.44199 0.12999 -0.53468 0.06667 -0.99182 -0.21974 -1.23102 -1.04531 -0.43019 -0.01463 0.17788 0.30229 0.13024 0.19958 -0.08776 2.21039 -1.51671 0.16048 -0.46915 -0.43497 0.10473 -0.23193 0.18359 -0.72233 1.73590 0.67913 0.49684 -1.04586 0.64402 0.11534 -1.69934 -0.88072 2.31393 0.45557 -0.04137 0.29798 -0.12684 0.06699 0.08687 0.01020 0.01192 0.00005 -0.00020 -0.00009 -0.00043 -0.00027 0.01316 0.03034 0.04943 -0.09915 0.09118 -0.05002 0.09973 -0.14868 0.05451 0.07792 -0.12868 0.04080 -0.06135 0.10815 0.08056 0.05795 -0.04995 0.00473 -0.02971 -0.01486 -0.06472 0.04425 -0.01178 0.08015 -0.01538 0.02067 -0.00116 0.05627 0.09390 0.00086 0.00976 -0.02699 0.15464 0.01768 -0.05093 -0.04144 -0.02554 -0.23620 0.06635 -0.07024 -0.39266 0.19170 0.17310 0.38755 0.12986 -0.64280 -0.20444 0.70988 0.88578 0.13400 -0.11991 0.34499 0.02272 0.01440 0.00078 0.00203 0.01686 -0.00060 -0.00021 0.00022 0.00329 -0.00001 -0.00472 -0.00863 0.00163 -0.01976 0.02679 -0.00758 0.05154 -0.08294 0.03120 0.01287 -0.11145 0.04762 -0.05051 0.11341 0.18655 0.16768 -0.45971 -0.06739 -0.66526 -0.43106 -0.73390 0.30910 -0.85581 1.36611 -0.35365 -0.13569 -0.22883 0.54529 0.48741 -0.10995 0.00002 -0.73333 2.44736 0.07976 -0.33466 -0.30596 -0.09319 -0.68746 0.18566 0.98289 0.99408 -0.59374 -1.21686 -0.82251 -0.10126 1.13321 1.15537 -1.67420 -1.55705 0.42366 -0.61151 -0.28251 -0.09272 -0.10572 0.06485 0.05289 0.00488 0.00000 -0.00020 -0.00013 -0.00053 -0.00029 0.01387 0.03021 0.05194 -0.08161 0.09982 0.10644 0.06405 0.06056 -0.16495 -0.08001 -0.06843 0.02495 0.04781 -0.12957 -0.09065 0.03522 -0.01672 0.00045 0.01599 -0.06794 0.07629 -0.00405 -0.01726 0.00263 -0.07911 0.07161 -0.04065 0.03738 -0.10793 0.01792 -0.03925 -0.01792 -0.00440 0.04789 -0.04553 -0.14076 -0.07602 -0.17151 -0.17429 -0.20612 -0.22465 0.23495 0.28414 0.38049 0.31118 0.70290 0.74296 -0.47233 0.37407 0.46296 -0.20885 0.28726 0.02638 0.01520 -0.00100 0.00583 0.01545 0.00002 -0.00008 -0.00002 0.00442 0.00060 -0.01046 -0.01068 -0.00798 -0.03576 0.01781 0.03918 0.06442 0.03553 -0.08584 -0.03317 -0.05241 0.00369 0.05225 -0.17934 -0.17063 0.14776 -0.36845 -0.02826 -0.57949 -1.16697 0.60570 -0.20632 -0.10700 0.27927 -1.01119 1.41363 -0.02857 0.03945 -0.96449 0.52375 0.06184 -0.61112 -1.42684 0.70309 -0.45894 -0.55502 -0.06260 -0.02739 -0.66319 -0.47070 0.83742 -1.38980 -1.31632 -0.15465 -1.00726 -1.53480 -0.98410 1.33364 0.49707 -1.07045 0.18302 0.13437 -0.12160 -0.14694 0.05723 -0.00732 0.01966 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13268 0.85893 0.98503 0.90917 0.79767 1.15627 1.36350 0.15147 0.34310 0.44704 1.13269 0.85892 0.98531 0.90718 0.84524 1.05978 1.41177 0.21907 0.26559 0.46627 1.17421 0.81423 0.73599 0.58586 0.84757 0.92287 0.94345 0.06245 0.16393 0.22268 1.17432 0.81421 0.75582 0.57378 0.91849 0.76479 0.95636 0.11309 0.04742 0.18768 1.17432 0.81422 0.75527 0.55905 0.93537 0.72230 0.98021 0.11173 0.03757 0.21379 0.51562 0.24229 0.51339 0.25041 0.51983 0.26740 0.51384 0.24178 0.51911 0.25355 0.52099 0.26207 0.8622 -3.8771 0.4305 3.9951 -27.6624 -32.7766 -29.3376 0.8679 0.4416 0.3697 2.2631 -2.8511 0.5879 0.8679 0.4416 0.3697 2.1665 3.1347 -0.5510 -0.4826 -0.4408 -1.0703 -0.6375 1.2522 0.2963 0.4402 -178.7928 -174.6556 -50.6722 1.4574 -2.1323 -3.8937 -3.5625 -0.5544 -0.1336 -64.8474 -39.3136 -38.0046 0.0949 0.3829 0.2746 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.539971 0.000000 2.421376 2.424227 0.000000 1.483644 2.335537 1.556349 0.000000 2.338050 1.484258 1.557490 2.433511 0.000000 3.056054 3.268399 1.102522 2.219671 2.202320 0.000000 3.274672 3.071597 1.102607 2.202271 2.221938 1.789649 0.000000 2.129636 2.741211 2.217588 1.105727 3.068014 3.053090 2.373646 0.000000 2.065120 3.274222 2.242669 1.103759 3.291839 2.425943 2.914740 1.816133 0.000000 2.752811 2.130451 2.218193 3.079651 1.105706 2.369649 3.048464 3.924866 3.691979 0.000000 3.273551 2.065621 2.242957 3.283176 1.103738 2.922593 2.425709 3.665714 4.233084 1.815955 0.000000 7.0865452 6.9320103 3.9631335 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 900 LenP2D= 3653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 5.90D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -267.868755133872 -267.893484902499 -0.024729768627 -267.931163884823 -0.037678982325 -267.931327186496 -0.000163301673 -267.932220184432 -0.000892997937 -267.932254658967 -0.000034474535 -267.932264267787 -0.000009608820 -267.932261906321 0.000002361466 -267.932261908850 -0.000000002529 -267.932261935057 -0.000000026208 -267.932261935019 0.000000000038 -267.932261936520 -0.000000001500 -267.932261936539 -0.000000000020 -267.932261936540 -0.000000000001 -267.932261937 14 2.672911296976e+02 -1.012510697255e+03 2.852803070387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 402653184 MDV= 400714256 LenX= 400714256 LenY= 400709971 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39230975e-01 -1.52538327e+00 1.69357700e-01 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 1 1 1 1 1 1 0.030415425 0.039299744 -0.023698814 -0.029250819 0.028045762 0.006427338 0.002695131 -0.025201375 -0.014345179 0.016948871 -0.009117588 0.016836178 -0.022991709 -0.023023434 0.007537542 0.003321648 -0.001983601 -0.004604834 0.000393845 -0.004761730 0.004051909 0.002873302 -0.003923482 0.010820516 0.004724282 0.005562717 -0.004960839 -0.005305971 -0.001705212 -0.006112974 -0.003824004 -0.003191801 0.008049156 0.039299744 0.015358605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -267.944218070209 -267.944279694474 -0.000061624266 -267.944279482265 0.000000212209 -267.944279915259 -0.000000432994 -267.944336645764 -0.000056730505 -267.944336610857 0.000000034907 -267.944336697366 -0.000000086509 -267.944336704869 -0.000000007503 -267.944336714111 -0.000000009242 -267.944336714281 -0.000000000170 -267.944336714289 -0.000000000008 -267.944336714290 -0.000000000001 -267.944336714 12 2.667390939409e+02 -1.000380782268e+03 2.796610291022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 402653184 MDV= 400714256 LenX= 400714256 LenY= 400709971 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= 1953 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 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 -18.807356 -18.807272 -9.954123 -9.954094 -9.919145 -1.000908 -0.829809 -0.716114 -0.586228 -0.553820 -0.450842 -0.440476 -0.425339 -0.366416 -0.364842 -0.336877 -0.311418 -0.306555 -0.247604 -0.195132 -0.061241 0.038504 0.063787 0.094582 0.118889 0.124863 0.131375 0.176768 0.193457 0.221659 0.256074 0.258331 0.260252 0.268112 0.311362 0.331680 0.346815 0.353522 0.393038 0.411467 0.599625 0.695181 0.703894 0.792256 0.803166 0.868706 0.906337 0.917087 0.951278 0.954280 1.012052 1.111158 1.116189 1.182163 1.222566 1.636174 1.645309 22.421870 22.546824 22.613102 41.448710 41.463577 29.118722 29.118743 15.958163 15.959286 15.957339 2.470065 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5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13283 0.85882 0.99324 0.93231 0.85650 1.11739 1.28425 0.20905 0.35982 0.42235 1.13283 0.85882 0.99320 0.93245 0.95049 1.08136 1.22627 0.28877 0.30053 0.40163 1.17432 0.81426 0.73400 0.60994 0.82610 0.89882 0.93912 0.07365 0.15779 0.23443 1.17446 0.81420 0.75558 0.59507 0.86642 0.74155 0.96970 0.09880 0.05336 0.21865 1.17446 0.81420 0.75550 0.59505 0.90693 0.73081 0.93949 0.11323 0.05904 0.19837 0.51359 0.25080 0.51347 0.25125 0.51452 0.26373 0.51139 0.26044 0.51459 0.26396 0.51150 0.26053 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.166550 -0.166359 -0.462430 -0.287789 -0.287092 0.235611 0.235277 0.221745 0.228171 0.221449 0.227969 0.00000 3.14140850e-01 -1.45905296e+00 -2.11709625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7985 -3.7085 -0.5381 3.8315 -27.0485 -32.6525 -29.8111 1.2886 0.6377 -0.8371 2.7889 -2.8151 0.0263 1.2886 0.6377 -0.8371 1.9222 4.4699 -10.8122 -0.6076 0.2773 -3.9895 1.0646 0.7784 -3.0179 1.3576 -191.0815 -188.0873 -59.4503 3.1459 1.4065 -4.2841 -9.1509 7.0099 -7.0988 -66.7635 -39.0488 -39.0165 -5.1504 1.2788 0.0014 0 -267.9443367 3.619E-9 4.645E-5 2.0734508,-2.0929746,0.0195237,0.9580662,0.474141,-0.622369 C01 [X(C3H6O2)] 0.3141408 -1.459053 -0.2117096 @ 0.000010519 -0.000007519 0.000044902 0.000013729 0.000107606 -0.000032985 -0.000120334 0.000039724 0.000037939 -0.000012306 0.000047892 -0.000042745 0.000115132 -0.000097121 0.000021021 0.000022173 -0.000031941 -0.000032269 -0.000018453 -0.000023375 0.000003048 0.000053873 -0.000023897 0.000024444 0.000006398 -0.000018093 -0.000015112 -0.000037373 0.000005530 -0.000021024 -0.000033357 0.000001195 0.000012782 68.0309 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138198 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0309 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10345.inp" -scrdir="/scratch/" chk=000138198-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 000138198 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000177 0.000064 0.017662 0.009212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 186.0363118577 62 144 62 20 20 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.539970 0.000000 2.421376 2.424227 0.000000 1.483644 2.335537 1.556349 0.000000 2.338050 1.484259 1.557490 2.433511 0.000000 3.056054 3.268400 1.102522 2.219672 2.202320 0.000000 3.274672 3.071597 1.102607 2.202271 2.221938 1.789649 0.000000 2.129636 2.741211 2.217589 1.105727 3.068014 3.053091 2.373646 0.000000 2.065120 3.274222 2.242668 1.103759 3.291839 2.425943 2.914739 1.816134 0.000000 2.752811 2.130451 2.218193 3.079651 1.105706 2.369649 3.048463 3.924866 3.691979 0.000000 3.273551 2.065621 2.242957 3.283175 1.103738 2.922593 2.425708 3.665714 4.233084 1.815955 0.000000 C3H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11OOCCCHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 7.0865430 6.9320106 3.9631331 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= 903 NPrTT= 4588 LenC2= 900 LenP2D= 3653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 5.90D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -267.890172806573 -267.910921837098 -0.020749030525 -267.942692112404 -0.031770275307 -267.943067153317 -0.000375040912 -267.944295857844 -0.001228704527 -267.944306112576 -0.000010254732 -267.944307862040 -0.000001749463 -267.944308176254 -0.000000314215 -267.944323215744 -0.000015039490 -267.944323234122 -0.000000018378 -267.944323234148 -0.000000000025 -267.944323234166 -0.000000000018 -267.944323234177 -0.000000000011 -267.944323234178 -0.000000000001 -267.944323234 14 2.667391116694e+02 -1.000380767255e+03 2.796610204933e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 402653184 MDV= 400714152 LenX= 400714152 LenY= 400709867 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402653008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2792429. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.33D-15 2.78D-09 XBig12= 5.25D+01 3.80D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-15 2.78D-09 XBig12= 3.14D+01 1.20D+00. 33 vectors produced by pass 2 Test12= 2.33D-15 2.78D-09 XBig12= 5.19D-02 6.23D-02. 33 vectors produced by pass 3 Test12= 2.33D-15 2.78D-09 XBig12= 1.58D-05 9.03D-04. 17 vectors produced by pass 4 Test12= 2.33D-15 2.78D-09 XBig12= 1.22D-09 7.63D-06. 3 vectors produced by pass 5 Test12= 2.33D-15 2.78D-09 XBig12= 2.33D-13 8.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 152 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.557 -0.015 37.377 0.799 0.001 32.084 77.685 -0.043 62.202 8.039 0.038 52.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT91.200S 2017-07-11T16:44:11.000+02:00 -18.80736 -18.80727 -9.95412 -9.95409 -9.91914 -1.00091 -0.82981 -0.71611 -0.58623 -0.55382 -0.45084 -0.44047 -0.42534 -0.36642 -0.36484 -0.33687 -0.31142 -0.30656 -0.24761 -0.19513 -0.06124 0.03851 0.06380 0.09458 0.11888 0.12487 0.13137 0.17677 0.19346 0.22166 0.25606 0.25832 0.26025 0.26811 0.31137 0.33168 0.34681 0.35352 0.39304 0.41147 0.59963 0.69518 0.70389 0.79227 0.80317 0.86872 0.90633 0.91708 0.95128 0.95428 1.01205 1.11117 1.11618 1.18216 1.22256 1.63617 1.64529 22.42188 22.54683 22.61311 41.44871 41.46357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.166568 -0.166355 -0.462435 -0.287814 -0.286980 0.235603 0.235270 0.221750 0.228179 0.221412 0.227937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O C C C -0.166568 -0.166355 0.008438 0.162115 0.162369 0.00000 4.92777337e-04 1.50744603e+00 5.09180712e-03 4.55568676e+01 -1.46416756e-02 3.73769372e+01 7.99137409e-01 1.04056906e-03 3.20836223e+01 -17.3253 -8.9232 -0.0008 -0.0002 0.0005 10.0623 99.0241 304.8523 615.2228 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 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 98.4062 304.8508 615.2227 658.3578 760.1938 802.9583 853.3949 884.4103 916.4010 947.4971 1009.3343 1123.8565 1162.8353 1173.9453 1212.1712 1266.0561 1300.4030 1327.6162 1455.5706 1456.3311 1482.2471 3001.8941 3002.9587 3033.1395 3075.3267 3086.4470 3107.2570 1.7330 3.5949 3.9643 4.1990 6.7600 1.3291 4.9366 5.1556 1.5434 2.7007 3.0534 1.8196 1.2127 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16.837 70.812 0.000 0.000 0.000 0.889 2.981 38.822 0.889 2.981 24.916 57.168 10.876 7.074 1 0.604 1.950 3.486 2 0.696 1.665 1.390 3 0.975 1.000 0.424 0.682351e-28 -28.165992 -64.854594 0.670186e+13 12.826195 29.533405 0.438105e-40 -40.358422 -92.928700 1 0.208615e+01 0.319346 0.735322 2 0.622122e+00 -0.206124 -0.474619 3 0.238901e+00 -0.621782 -1.431705 0.430295e+01 0.633766 1.459300 1 0.264524e+01 0.422465 0.972761 2 0.129815e+01 0.113323 0.260936 3 0.105414e+01 0.022899 0.052728 0.100000e+01 0.000000 0.000000 0.250395e+08 7.398626 17.035967 0.622018e+05 4.793803 11.038139 000138198 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 3.8315 0.0129 3.8316 -26.8269 -33.3550 -29.5474 -0.0054 -0.6015 -0.0036 3.0828 -3.4452 0.3624 -0.0054 -0.6015 -0.0036 -0.0447 -0.1029 0.0036 -0.0078 1.5996 0.0018 0.0245 0.5213 0.0119 1.4473 -188.4861 -188.5369 -53.5799 -0.0614 6.2591 0.0146 0.0898 -1.4565 -0.0260 -69.4251 -38.7942 -38.2664 -0.0063 0.3813 0.0123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -267.9443232 6.805E-9 6.388E-5 0.0891198 0.0939355 C01 [X(C3H6O2)] 0.3141437 -1.4590799 -0.211706 -0.1982971 -0.1505986 -0.0712393 0.0140302 -0.312103 -0.0291486 -0.0191201 -0.0380461 -0.2375415 -0.2761894 0.184555 -0.0235518 0.0087794 -0.2442565 -0.0053795 -0.0297134 0.0129083 -0.225457 -0.2241362 -0.043314 -0.0225094 -0.0288525 -0.0241287 -0.0307014 -0.1035219 -0.0472104 0.142836 0.3098641 0.0370461 0.0733526 -0.0686579 0.2218496 -0.0257046 0.136581 0.0115788 0.3396298 0.2966984 -0.0192241 0.0575973 0.0644958 0.2293277 0.0181775 0.155762 0.0158167 0.345123 0.084192 0.0217354 0.013871 0.0077134 0.0178069 -0.0763033 0.0246338 -0.1217693 -0.0886787 0.0819959 0.0242491 -0.0225968 0.0370884 -0.0462827 0.0866776 -0.0278404 0.1325604 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