Gaussian 09 GINC-KIMIK2027 CBGUSER 000094297 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23442.inp" -scrdir="/scratch/" chk=000094297.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 000094297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 5 6 7 7 7 6 7 3 4 5 6 8 9 10 11 12 13 14 15 1.3684 1.4184 1.2291 1.4874 1.5061 1.3346 1.0839 1.0932 1.0931 1.0936 1.0818 1.0942 1.0958 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 2 2 4 3 3 6 3 3 3 9 9 10 1 1 4 1 1 1 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 4 5 5 6 8 8 9 10 11 10 11 11 4 12 12 13 14 15 14 15 15 111.2097 122.0876 121.0427 116.8647 120.2156 118.5482 121.2357 111.442 109.2353 109.112 109.0487 107.9688 110.0192 122.6635 113.8064 123.5263 108.1328 111.1689 111.0032 108.0884 107.9916 110.3295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 6 6 6 2 2 5 5 2 2 2 4 4 4 3 3 8 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 7 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 12 13 14 15 6 8 6 8 9 10 11 9 10 11 1 12 1 12 -149.9968 30.6983 175.8904 57.3897 -65.823 0.8202 -179.4366 -179.9932 -0.25 -167.3271 72.1148 -48.1924 13.4772 -107.0809 132.6119 -179.9954 -0.7583 0.2683 179.5055 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 65 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8686 LenC2= 1648 LenP2D= 6095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.21D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00742 0.01019 0.01290 0.01962 0.02749 0.02986 0.04314 0.06568 0.08615 0.10127 0.10761 0.13886 0.15171 0.15997 0.16030 0.16114 0.16270 0.16524 0.16803 0.21581 0.22198 0.24160 0.25212 0.26527 0.32077 0.32702 0.34143 0.34269 0.34332 0.34425 0.34664 0.35017 0.35605 0.37291 0.41286 0.52551 0.59709 0.85481 RFO step: Lambda=-1.79498646D-07. 1 2 3 0.00250054 0.00000460 0.00000000 0.00000444 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.60841 2.79117 2.40484 2.79875 2.88569 2.58303 2.06983 2.09142 2.09131 2.07995 2.08154 2.07710 2.08921 2.08887 2.02212 2.14085 2.11562 2.02672 2.09429 2.08698 2.10191 1.92766 1.92900 1.91915 1.86937 1.90874 1.90918 2.12916 2.05912 2.09490 1.84082 1.93192 1.92914 1.91927 1.91972 1.92159 3.12662 -0.01681 3.10066 1.02548 -1.10827 0.00099 -3.13999 -3.14008 0.00212 -2.10034 2.11734 0.00780 1.04075 -1.02476 -3.13430 3.13950 -0.00022 -0.00271 3.14075 -0.00007 -0.00006 0.00009 -0.00009 -0.00007 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00006 0.00005 -0.00014 -0.00003 0.00003 0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00017 0.00021 -0.00004 0.00007 -0.00002 -0.00001 0.00009 0.00000 0.00008 -0.00012 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00025 0.00029 -0.00020 -0.00019 -0.00022 0.00023 0.00014 0.00023 0.00014 0.00295 0.00281 0.00280 0.00295 0.00281 0.00280 -0.00005 -0.00009 0.00005 0.00000 -0.00014 -0.00016 0.00012 -0.00028 -0.00019 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00000 -0.00003 -0.00002 0.00000 -0.00005 0.00009 -0.00004 -0.00014 0.00013 0.00002 0.00039 0.00046 -0.00105 0.00002 -0.00005 0.00026 0.00010 0.00000 -0.00010 0.00012 -0.00004 0.00010 -0.00014 -0.00014 0.00010 0.00148 0.00154 0.00228 0.00240 0.00223 -0.00025 -0.00009 -0.00035 -0.00020 0.00156 0.00101 0.00108 0.00167 0.00112 0.00118 0.00004 -0.00001 -0.00011 -0.00017 -0.00016 -0.00014 0.00012 -0.00031 -0.00014 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00004 -0.00002 0.00003 -0.00009 -0.00009 0.00017 -0.00019 0.00020 -0.00001 0.00039 0.00054 -0.00105 0.00009 -0.00017 0.00022 0.00009 0.00002 -0.00011 0.00011 -0.00003 0.00009 -0.00014 -0.00015 0.00012 0.00174 0.00183 0.00209 0.00221 0.00201 -0.00002 0.00005 -0.00012 -0.00006 0.00452 0.00382 0.00388 0.00462 0.00392 0.00398 0.00000 -0.00010 -0.00006 -0.00016 2.60825 2.79103 2.40496 2.79844 2.88555 2.58303 2.06982 2.09141 2.09130 2.07996 2.08148 2.07710 2.08917 2.08885 2.02215 2.14077 2.11553 2.02689 2.09410 2.08718 2.10190 1.92805 1.92954 1.91811 1.86946 1.90857 1.90940 2.12925 2.05913 2.09480 1.84093 1.93189 1.92923 1.91913 1.91957 1.92171 3.12835 -0.01497 3.10274 1.02769 -1.10626 0.00098 -3.13994 -3.14020 0.00206 -2.09582 2.12116 0.01167 1.04537 -1.02084 -3.13032 3.13950 -0.00032 -0.00277 3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000037 0.006460 0.002500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.562061e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 5 6 7 7 7 6 7 3 4 5 6 8 9 10 11 12 13 14 15 1.3803 1.477 1.2726 1.481 1.527 1.3669 1.0953 1.1067 1.1067 1.1007 1.1015 1.0992 1.1056 1.1054 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 2 2 4 3 3 6 3 3 3 9 9 10 1 1 4 1 1 1 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 4 5 5 6 8 8 9 10 11 10 11 11 4 12 12 13 14 15 14 15 15 115.8589 122.6618 121.2159 116.1224 119.9941 119.5754 120.4305 110.4469 110.5235 109.9594 107.1067 109.3627 109.3879 121.9921 117.9786 120.0292 105.4711 110.6906 110.5313 109.966 109.9918 110.0988 -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 = 0.0|-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 7 7 6 6 6 2 2 5 5 2 2 2 4 4 4 3 3 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 7 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 4 12 13 14 15 6 8 6 8 9 10 11 9 10 11 1 12 1 179.142 -0.9629 177.6546 58.7559 -63.4993 0.0569 -179.908 -179.9135 0.1216 -120.3404 121.3148 0.4467 59.6305 -58.7143 -179.5823 179.8802 -0.0127 -0.1552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.182674 0.000000 3.728656 1.229079 0.000000 2.371745 2.380209 1.487432 0.000000 4.922105 2.384976 1.506096 2.550571 0.000000 1.368423 2.814268 2.447811 1.334628 3.781272 0.000000 1.418376 4.878578 4.691619 3.514798 6.008301 2.299733 0.000000 2.644832 3.322674 2.219933 1.083858 2.714370 2.110977 3.931637 0.000000 4.860220 3.268731 2.160395 2.610660 1.093242 3.939369 6.033510 2.327713 0.000000 5.477953 2.785053 2.132554 3.173863 1.093050 4.344323 6.634521 3.322926 1.780434 0.000000 5.661443 2.639262 2.131386 3.334334 1.093591 4.469167 6.607213 3.575155 1.768834 1.791402 0.000000 2.058668 2.572202 2.708039 2.132270 4.194672 1.081847 2.419021 3.092696 4.588350 4.700005 4.747934 0.000000 2.043287 5.923286 5.637670 4.344511 6.873865 3.230397 1.094179 4.557291 6.777657 7.494605 7.514581 3.481962 0.000000 2.082120 4.801752 4.671015 3.642656 5.960050 2.568831 1.095836 4.103286 5.994472 6.720483 6.397397 2.596389 1.772752 0.000000 2.079887 4.899482 4.948588 3.960530 6.372873 2.631151 1.095552 4.562050 6.559967 6.894310 6.968390 2.333415 1.771436 1.798687 0.000000 8.2022118 1.1581969 1.0422171 -9.89979 -9.88731 -1.00914 -0.95713 -0.72873 -0.67813 -0.64283 -0.55438 -0.49466 -0.47247 -0.43463 -0.42415 -0.40043 -0.39655 -0.38052 -0.34418 -0.33416 -0.32702 -0.30865 -0.28518 -0.21572 -0.19271 -0.08092 0.03110 0.04813 0.08385 0.11237 0.12400 0.12815 0.15798 0.17192 0.17268 0.17559 0.18124 0.19724 0.21217 0.23385 0.25151 0.26507 0.27631 0.28998 0.30437 0.31624 0.33661 0.36672 0.38249 0.39681 0.41231 0.44013 0.49181 0.50524 0.53373 0.59162 0.63629 0.71271 0.75327 0.76643 0.77622 0.83068 0.84007 0.86872 0.91133 0.91347 0.96321 1.04418 1.04617 1.07610 1.09029 1.13647 1.21215 1.26431 1.30813 1.64123 1.70024 22.33655 22.49307 22.50710 22.62753 22.70197 41.50640 41.54894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80943 -18.73784 -9.97920 -9.96835 -9.95628 -9.89979 -9.88731 -1.00914 -0.95713 -0.72873 -0.67813 -0.64283 -0.55438 -0.49466 -0.47247 -0.43463 -0.42415 -0.40043 -0.39655 -0.38052 -0.34418 -0.33416 -0.32702 -0.30865 -0.28518 -0.21572 -0.19271 -0.08092 0.03110 0.04813 0.08385 0.11237 0.12400 0.12815 0.15798 0.17192 0.17268 0.17559 0.18124 0.19724 0.21217 0.23385 0.25151 0.26507 0.27631 0.28998 0.30437 0.31624 0.33661 0.36672 0.38249 0.39681 0.41231 0.44013 0.49181 0.50524 0.53373 0.59162 0.63629 0.71271 0.75327 0.76643 0.77622 0.83068 0.84007 0.86872 0.91133 0.91347 0.96321 1.04418 1.04617 1.07610 1.09029 1.13647 1.21215 1.26431 1.30813 1.64123 1.70024 22.33655 22.49307 22.50710 22.62753 22.70197 41.50640 41.54894 0.58055 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.12346 0.00473 0.01421 0.00560 0.03492 0.04217 -0.00664 -0.00975 -0.00906 0.01341 -0.01459 0.00429 0.00342 -0.00244 0.01512 -0.00948 0.02239 -0.02640 0.00528 0.00504 0.00593 -0.00784 -0.05814 0.00955 -0.00442 0.00402 0.02302 -0.00225 0.00136 -0.00186 -0.00096 -0.01007 0.02550 0.00759 0.00776 -0.00016 0.00925 0.00504 -0.01177 -0.00389 -0.02352 -0.00017 -0.00984 -0.01514 -0.00576 -0.01756 -0.00479 -0.01056 -0.02123 0.00210 -0.00419 -0.01247 -0.01451 -0.00446 0.00051 -0.00140 -0.00632 -0.00598 0.00268 0.00855 0.00908 0.00847 -0.00754 0.00428 0.00017 -0.00079 -0.01527 0.00289 0.01691 0.00073 -0.03790 0.14432 -0.00004 0.00104 0.00090 -0.00112 0.00000 -1.70459 -0.29964 0.45925 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.16405 0.00634 0.01911 0.00745 0.04695 0.05668 -0.00890 -0.01296 -0.01213 0.01795 -0.01956 0.00576 0.00457 -0.00329 0.02033 -0.01271 0.03007 -0.03548 0.00713 0.00686 0.00803 -0.01061 -0.07798 0.01239 -0.00643 0.00511 0.03048 -0.00264 0.00181 -0.00211 -0.00155 -0.01371 0.03458 0.00989 0.01022 0.00001 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13227 0.85944 0.94671 0.87576 0.99443 1.20948 1.25449 0.13676 0.36989 0.43501 1.13246 0.85924 0.97270 0.84243 1.33935 1.08009 0.98062 0.45444 0.20302 0.35276 1.17460 0.81397 0.79601 0.30495 0.93115 0.87041 0.67956 0.07918 0.01046 0.16711 1.17431 0.81411 0.75172 0.49073 0.90348 0.93708 0.81478 0.05014 0.14032 0.26663 1.17417 0.81429 0.73157 0.68679 0.90519 0.91832 0.93357 0.17134 0.19048 0.23294 1.17450 0.81406 0.78637 0.41040 0.83023 0.95421 0.76405 -0.02798 0.13787 0.20217 1.17428 0.81431 0.75045 0.66740 0.84736 0.88505 0.93985 0.13724 0.15816 0.16495 0.51502 0.22817 0.51471 0.26177 0.50746 0.24169 0.50818 0.24239 0.51848 0.21968 0.51590 0.23558 0.51658 0.25298 0.51681 0.25896 2.2139 1.1673 -0.8699 2.6497 -33.9602 -45.2167 -42.2483 -9.4922 -1.6107 -0.3208 6.5149 -4.7416 -1.7732 -9.4922 -1.6107 -0.3208 23.6379 4.4866 2.3075 6.2600 -0.4891 -5.1959 -2.4994 -2.5579 0.6374 -1.9508 -1033.8929 -183.3763 -62.3425 -1.6546 -11.8000 10.8118 -1.1018 0.4584 2.3151 -243.1135 -197.6172 -41.6094 0.4593 3.1565 7.2855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.233658 0.000000 3.751851 1.272584 0.000000 2.402665 2.418107 1.481035 0.000000 4.954967 2.442458 1.527043 2.552811 0.000000 1.380312 2.853357 2.466953 1.366879 3.817626 0.000000 1.477024 5.059142 4.880645 3.707722 6.229215 2.421837 0.000000 2.662567 3.381115 2.234832 1.095304 2.726292 2.141177 4.121985 0.000000 5.122871 3.165663 2.176578 2.834142 1.106730 4.128478 6.459871 2.743312 0.000000 5.118288 3.171684 2.177506 2.828623 1.106672 4.125602 6.451656 2.731372 1.780484 0.000000 5.863057 2.562871 2.165822 3.480962 1.100663 4.624964 7.043801 3.800150 1.801124 1.801357 0.000000 2.131935 2.535993 2.678787 2.142104 4.188156 1.101501 2.566223 3.117337 4.630575 4.631418 4.788186 0.000000 2.062974 6.067223 5.762223 4.462233 7.014954 3.304840 1.099152 4.655850 7.156322 7.158929 7.901758 3.625201 0.000000 2.134894 5.033368 5.027817 4.024507 6.435917 2.716458 1.105561 4.574265 6.607696 6.832872 7.167647 2.570737 1.805624 0.000000 2.132768 5.088780 5.060968 4.039824 6.456717 2.748041 1.105385 4.566237 6.859827 6.605802 7.196238 2.641379 1.805764 1.812194 0.000000 8.1580132 1.1069157 0.9870599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8686 LenC2= 1641 LenP2D= 6046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.43D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.127030816730 -345.180116588542 -0.053085771812 -345.224863459094 -0.044746870552 -344.982208224595 0.242655234499 -345.275436076488 -0.293227851892 -345.294828580051 -0.019392503563 -345.295201022912 -0.000372442861 -345.295245425062 -0.000044402150 -345.295248756262 -0.000003331200 -345.295307976543 -0.000059220282 -345.295307984312 -0.000000007769 -345.295308017018 -0.000000032706 -345.295308027202 -0.000000010183 -345.295308032314 -0.000000005112 -345.295308032460 -0.000000000147 -345.295308032473 -0.000000000013 -345.295308032472 0.000000000001 -345.295308032 17 3.442050499436e+02 -1.376399228183e+03 4.025380602332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.71023947e-01 4.59240492e-01 -3.42241013e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009596206 0.023892626 0.005535434 -0.004964214 -0.058916954 0.003632200 0.013403177 0.045091697 0.000652952 -0.028853710 0.009780700 0.000036540 0.001168484 0.007416142 -0.007077573 0.014503191 -0.005006277 0.004693547 0.029629940 -0.009620411 -0.006939357 0.002206237 0.007026615 -0.001137228 -0.000173693 0.007164777 0.000082306 -0.006169681 -0.000370982 0.005058389 -0.007056407 -0.003742869 -0.001230994 -0.007202511 -0.014030944 -0.001241792 0.003194561 0.003773956 0.001241783 -0.000902657 -0.003577089 -0.006054027 0.000813488 -0.008880989 0.002747819 0.058916954 0.014434779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -345.306730689763 -345.306779423007 -0.000048733243 -345.306774621756 0.000004801250 -345.306779950951 -0.000005329194 -345.306842197558 -0.000062246607 -345.306842055535 0.000000142023 -345.306842241957 -0.000000186423 -345.306842246358 -0.000000004401 -345.306842252326 -0.000000005968 -345.306842252661 -0.000000000334 -345.306842252673 -0.000000000012 -345.306842252678 -0.000000000005 -345.306842253 12 3.436764330167e+02 -1.365017289860e+03 3.972515124239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817442 -18.734421 -9.978498 -9.974901 -9.966769 -9.901949 -9.890031 -0.992236 -0.927575 -0.722102 -0.673735 -0.641172 -0.550411 -0.488810 -0.469094 -0.428733 -0.419454 -0.392294 -0.384535 -0.380296 -0.340050 -0.327666 -0.327011 -0.299160 -0.297055 -0.208716 -0.188585 -0.080583 0.022221 0.023071 0.078339 0.109194 0.113999 0.126272 0.156917 0.159275 0.159796 0.172514 0.182738 0.187833 0.215355 0.235844 0.259140 0.259436 0.272502 0.280295 0.297178 0.303713 0.342866 0.379159 0.381267 0.389051 0.393635 0.405398 0.466916 0.493312 0.521632 0.558709 0.633106 0.721285 0.734571 0.758895 0.778791 0.809445 0.836866 0.881139 0.884254 0.911490 0.993879 1.020959 1.040260 1.055174 1.090091 1.140090 1.198722 1.256456 1.313064 1.641494 1.691269 22.328573 22.490598 22.493793 22.618104 22.690441 41.495406 41.549930 29.116944 29.117756 15.958456 15.957100 15.958306 15.954099 15.955101 2.574462 2.610606 1.711037 1.559535 1.567969 1.653917 1.331054 1.683660 1.189595 1.492793 1.399083 1.021593 1.304662 1.426520 1.440469 1.845666 2.058728 1.760089 1.854072 2.334942 1.869087 1.724952 1.905115 1.151929 1.256628 1.350184 1.349354 1.381228 1.043935 1.157108 1.403741 1.592796 1.116057 1.152022 1.362941 1.225567 1.420547 1.542627 1.896183 1.298553 1.569646 1.642916 1.727460 1.415709 2.175877 1.476004 2.459711 2.660412 1.576159 2.709618 3.198005 2.120223 2.516563 2.738820 2.701458 2.532874 2.580235 2.967714 3.017226 2.875455 2.933595 2.726025 2.499469 2.587556 2.518163 2.639688 2.783073 2.670326 2.572396 2.770105 5.158672 5.263507 57.404804 57.390524 57.402849 57.389078 57.393673 105.844946 105.845836 3.436764330167D+02 PT591.500S 2017-06-21T09:56:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.214239 -0.217103 0.172581 -0.343293 -0.758665 -0.045882 -0.539043 0.256808 0.223520 0.250857 0.249432 0.261841 0.248526 0.230438 0.224222 0.00000 -9.90195 -9.89003 -0.99224 -0.92757 -0.72210 -0.67374 -0.64117 -0.55041 -0.48881 -0.46909 -0.42873 -0.41945 -0.39229 -0.38453 -0.38030 -0.34005 -0.32767 -0.32701 -0.29916 -0.29706 -0.20872 -0.18858 -0.08058 0.02222 0.02307 0.07834 0.10919 0.11400 0.12627 0.15692 0.15927 0.15980 0.17251 0.18274 0.18783 0.21535 0.23584 0.25914 0.25944 0.27250 0.28029 0.29718 0.30371 0.34287 0.37916 0.38127 0.38905 0.39364 0.40540 0.46692 0.49331 0.52163 0.55871 0.63311 0.72128 0.73457 0.75890 0.77879 0.80944 0.83687 0.88114 0.88425 0.91149 0.99388 1.02096 1.04026 1.05517 1.09009 1.14009 1.19872 1.25646 1.31306 1.64149 1.69127 22.32857 22.49060 22.49379 22.61810 22.69044 41.49541 41.54993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81744 -18.73442 -9.97850 -9.97490 -9.96677 -9.90195 -9.89003 -0.99224 -0.92757 -0.72210 -0.67374 -0.64117 -0.55041 -0.48881 -0.46909 -0.42873 -0.41945 -0.39229 -0.38453 -0.38030 -0.34005 -0.32767 -0.32701 -0.29916 -0.29706 -0.20872 -0.18858 -0.08058 0.02222 0.02307 0.07834 0.10919 0.11400 0.12627 0.15692 0.15927 0.15980 0.17251 0.18274 0.18783 0.21535 0.23584 0.25914 0.25944 0.27250 0.28029 0.29718 0.30371 0.34287 0.37916 0.38127 0.38905 0.39364 0.40540 0.46692 0.49331 0.52163 0.55871 0.63311 0.72128 0.73457 0.75890 0.77879 0.80944 0.83687 0.88114 0.88425 0.91149 0.99388 1.02096 1.04026 1.05517 1.09009 1.14009 1.19872 1.25646 1.31306 1.64149 1.69127 22.32857 22.49060 22.49379 22.61810 22.69044 41.49541 41.54993 0.58056 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.12519 0.00450 0.01425 0.00916 0.03356 0.04049 -0.00640 -0.01174 0.00024 -0.01166 -0.01170 0.00000 0.00925 -0.00599 0.00369 0.01199 -0.03615 0.00325 -0.00025 0.00540 -0.00028 0.00242 -0.05897 -0.00132 0.01542 0.01941 -0.00837 0.00129 -0.00836 -0.00286 0.01161 0.02162 -0.00013 -0.00038 0.00631 -0.00271 -0.01465 0.01555 -0.00706 0.00062 -0.01654 0.00129 -0.00809 0.00058 0.01180 -0.00227 0.01297 -0.00598 0.02501 -0.00337 -0.00718 0.01351 0.01458 0.00361 -0.00001 -0.00119 0.00605 -0.00125 -0.00001 -0.00721 0.00741 0.00999 -0.00050 -0.00910 0.00001 0.00684 -0.01372 0.00890 -0.01226 -0.01112 -0.04877 0.14162 0.00028 0.00149 0.00179 -0.00092 0.00020 -1.71506 -0.23211 0.45926 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.16629 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-1.45215 0.21382 -0.51214 0.36705 -0.15647 -1.81235 -1.12088 -0.14355 -0.22549 0.08515 0.27091 -0.29846 -0.21654 -0.08415 0.17850 -0.00425 -0.17249 -0.04978 0.00065 -0.01224 0.03280 0.00349 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13235 0.85938 0.95046 0.88716 0.96871 1.17722 1.27838 0.14196 0.37280 0.46460 1.13254 0.85918 0.97477 0.86504 1.34013 1.04763 0.97786 0.46867 0.22988 0.36490 1.17467 0.81401 0.79377 0.32901 0.92313 0.84983 0.67591 0.06236 0.01450 0.17791 1.17432 0.81417 0.74826 0.50720 0.89080 0.92426 0.82609 0.02030 0.12903 0.26895 1.17422 0.81429 0.72846 0.71162 0.89499 0.91923 0.91676 0.18424 0.21433 0.20917 1.17455 0.81413 0.78594 0.43214 0.81651 0.94203 0.75833 -0.02774 0.14330 0.20583 1.17437 0.81431 0.75160 0.68461 0.78186 0.87799 0.97019 0.10872 0.16199 0.18764 0.50961 0.24469 0.50465 0.26212 0.50477 0.26237 0.50634 0.24127 0.50717 0.23365 0.51240 0.23786 0.51129 0.25732 0.51132 0.25548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.233008 -0.260611 0.184905 -0.303377 -0.767300 -0.045018 -0.513277 0.245703 0.233231 0.232858 0.252391 0.259176 0.249739 0.231385 0.233204 0.00000 1.19733873e+00 4.80070634e-01 1.23269287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0433 1.2202 0.3133 3.2938 -32.1905 -44.9834 -42.9383 -10.3361 -2.1824 -0.7944 7.8469 -4.9460 -2.9009 -10.3361 -2.1824 -0.7944 37.0649 4.5835 17.7667 6.9035 -0.1971 5.3722 1.0640 -1.1595 8.0955 2.8041 -1059.7517 -190.7016 -64.4728 3.2718 -12.9649 15.4560 -14.7219 -8.0374 -10.8708 -250.4282 -214.8260 -40.9258 -7.7654 -4.1365 3.9381 0 -345.3068423 2.612E-9 4.002E-5 5.8339987,-3.6772611,-2.1567376,-7.6846612,-1.6225792,-0.5906374 C01 [X(C5H8O2)] 1.1973387 0.4800706 0.1232693 @ -0.000011643 -0.000070346 -0.000056034 0.000016360 -0.000093304 -0.000013718 -0.000039626 0.000075877 -0.000027667 -0.000081802 -0.000033813 -0.000012827 0.000088317 0.000062907 0.000039158 0.000052753 0.000019760 0.000049048 -0.000077907 0.000023328 0.000012004 0.000003873 0.000001451 0.000006053 -0.000021313 0.000012051 0.000011683 -0.000005386 0.000032362 -0.000006986 0.000052519 -0.000069228 -0.000025895 -0.000006369 0.000020006 0.000017227 0.000010313 -0.000016471 0.000017434 0.000015565 0.000032554 -0.000000894 0.000004347 0.000002864 -0.000008586 92.0523 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000094297 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24167.inp" -scrdir="/scratch/" chk=000094297-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000038 0.073651 0.025644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.664108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 278.7825246268 86 200 86 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.233658 0.000000 3.751850 1.272584 0.000000 2.402664 2.418107 1.481034 0.000000 4.954967 2.442458 1.527042 2.552810 0.000000 1.380312 2.853357 2.466953 1.366879 3.817626 0.000000 1.477024 5.059142 4.880645 3.707722 6.229215 2.421837 0.000000 2.662567 3.381115 2.234831 1.095305 2.726292 2.141177 4.121986 0.000000 5.122871 3.165663 2.176578 2.834142 1.106731 4.128478 6.459871 2.743312 0.000000 5.118287 3.171684 2.177506 2.828622 1.106672 4.125602 6.451656 2.731371 1.780484 0.000000 5.863056 2.562871 2.165823 3.480962 1.100663 4.624964 7.043802 3.800150 1.801125 1.801357 0.000000 2.131935 2.535993 2.678787 2.142104 4.188156 1.101502 2.566224 3.117338 4.630576 4.631418 4.788186 0.000000 2.062974 6.067223 5.762222 4.462232 7.014953 3.304839 1.099151 4.655850 7.156321 7.158928 7.901757 3.625200 0.000000 2.134894 5.033368 5.027817 4.024507 6.435917 2.716458 1.105562 4.574266 6.607696 6.832872 7.167648 2.570737 1.805623 0.000000 2.132768 5.088780 5.060967 4.039823 6.456716 2.748041 1.105384 4.566237 6.859827 6.605801 7.196238 2.641378 1.805764 1.812193 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1C3C3CC3CHHHHHHHH/rB:;s2;s3;s3;s1s4;s1;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 8.1580161 1.1069158 0.9870600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8686 LenC2= 1641 LenP2D= 6046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.43D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.139364053162 -345.186913494389 -0.047549441227 -345.225177549570 -0.038264055181 -345.005693853528 0.219483696043 -345.292215100344 -0.286521246816 -345.305874125450 -0.013659025106 -345.306709653634 -0.000835528184 -345.306796886341 -0.000087232707 -345.306802572200 -0.000005685859 -345.306847699160 -0.000045126960 -345.306847637103 0.000000062057 -345.306847738810 -0.000000101707 -345.306847744614 -0.000000005804 -345.306847747554 -0.000000002940 -345.306847747761 -0.000000000207 -345.306847747769 -0.000000000008 -345.306847747774 -0.000000000005 -345.306847748 17 3.436763655000e+02 -1.365017135229e+03 3.972513973546e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7933702. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 2.41D+02 1.39D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 1.03D+02 2.43D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 3.99D-01 8.50D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 1.31D-04 2.36D-03. 20 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 6.73D-09 1.77D-05. 4 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 3.90D-13 9.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 204 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.582 -2.239 57.906 -0.043 -0.022 36.949 178.757 8.880 114.780 0.047 -0.031 53.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.500S 2017-06-21T09:57:47.000+02:00 -18.81745 -18.73443 -9.97850 -9.97491 -9.96677 -9.90196 -9.89003 -0.99224 -0.92758 -0.72211 -0.67374 -0.64117 -0.55041 -0.48881 -0.46910 -0.42873 -0.41946 -0.39230 -0.38454 -0.38030 -0.34005 -0.32767 -0.32701 -0.29916 -0.29706 -0.20872 -0.18859 -0.08059 0.02222 0.02307 0.07834 0.10919 0.11400 0.12627 0.15692 0.15928 0.15980 0.17251 0.18274 0.18784 0.21535 0.23584 0.25915 0.25944 0.27250 0.28030 0.29713 0.30369 0.34286 0.37912 0.38128 0.38905 0.39362 0.40539 0.46690 0.49330 0.52165 0.55870 0.63310 0.72128 0.73457 0.75888 0.77879 0.80943 0.83686 0.88115 0.88424 0.91148 0.99387 1.02096 1.04026 1.05518 1.09009 1.14007 1.19871 1.25645 1.31303 1.64151 1.69126 22.32857 22.49059 22.49379 22.61809 22.69043 41.49540 41.54993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.233013 -0.260585 0.184794 -0.303287 -0.767235 -0.044984 -0.513299 0.245707 0.233216 0.232846 0.252369 0.259137 0.249745 0.231384 0.233205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.233013 -0.260585 0.184794 -0.057580 -0.048804 0.214153 0.201035 0.00000 -1.17545795e+00 -5.45441027e-01 8.55308962e-03 1.03581946e+02 -2.23945289e+00 5.79057414e+01 -4.27447332e-02 -2.21241253e-02 3.69487344e+01 -4.7490 -2.8356 -0.0004 -0.0003 0.0002 13.3427 55.5622 73.3769 98.0007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.5324 73.3409 98.0003 125.0886 180.9391 237.9167 307.0043 349.1568 488.9845 571.3761 582.8827 849.7347 869.4790 942.2653 963.2169 965.4232 1022.4673 1106.7476 1110.8436 1156.1506 1220.8729 1294.9103 1322.4042 1365.8572 1433.8273 1442.8403 1456.0617 1463.3971 1467.8370 1567.2708 1653.4810 2979.6717 2979.8295 3063.3839 3077.8238 3090.2626 3124.0611 3138.9006 3151.5717 1.6754 1.0557 1.5931 3.8535 2.4749 3.3537 3.1600 5.2606 3.1813 2.6199 4.4258 1.6305 6.2840 1.6521 1.1611 4.3905 1.7950 1.8680 1.2817 1.6696 2.1952 1.2537 2.5247 1.2944 1.1780 1.0961 1.0499 1.0508 1.0494 6.6453 5.5515 1.0320 1.0368 1.0967 1.1052 1.0925 1.0994 1.1015 1.0924 0.0030 0.0033 0.0090 0.0355 0.0477 0.1118 0.1755 0.3779 0.4482 0.5039 0.8859 0.6936 2.7990 0.8642 0.6347 2.4110 1.1056 1.3481 0.9319 1.3149 1.9278 1.2386 2.6013 1.4228 1.4269 1.3444 1.3115 1.3259 1.3321 9.6173 8.9425 5.3983 5.4241 6.0636 6.1686 6.1470 6.3220 6.3940 6.3929 8.4186 0.1165 3.4176 9.0325 0.3951 8.5299 0.7342 2.0412 1.9645 0.0565 25.2184 16.7585 5.9088 37.3746 57.3828 67.6163 5.8845 135.3942 8.7340 132.0405 119.7253 17.4728 35.1091 60.1282 33.4572 28.0926 19.9105 30.0395 14.2243 269.9010 316.1285 57.1056 16.9896 16.9672 39.3526 3.5789 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