Gaussian 09 GINC-KIMIK2100 CBGUSER 000145832 EM64L-G09RevD.01 21-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 92.0523 0 1 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10219.inp" -scrdir="/scratch/" chk=000145832.chk nprocshared=8 mem=21GB #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 000145832 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 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 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 R13 1 1 2 3 3 3 4 4 5 5 6 6 6 4 7 7 4 5 6 8 9 7 10 11 12 13 1.4315 1.3649 1.2189 1.4769 1.3303 1.4849 1.0938 1.0939 1.4637 1.0762 1.0949 1.0945 1.0944 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 4 4 4 5 1 1 1 3 3 8 3 3 7 3 3 3 11 11 12 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 6 3 8 9 8 9 9 7 10 10 11 12 13 12 13 13 2 5 5 109.3235 111.1976 121.6963 127.106 103.8261 109.0163 109.0057 112.3723 112.3644 110.0015 106.5509 128.3383 125.1108 111.5919 110.3959 110.3989 107.9199 107.9268 108.5004 125.8237 109.1018 125.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 7 7 7 4 4 5 5 5 6 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 4 4 4 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 3 8 9 2 5 1 8 9 1 8 9 7 10 7 10 11 12 13 11 12 13 1 2 1 2 0.0433 -119.9188 119.9912 179.9951 -0.0452 -0.0263 117.6304 -117.6665 -179.9971 -62.3404 62.3627 0.0003 -179.9766 179.9692 -0.0077 179.9736 59.9609 -60.0031 0.0077 -120.005 120.0311 0.0278 179.9879 -179.9943 -0.0343 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 70 100 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= 1457 LenP2D= 5694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.44D-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 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00966 0.01285 0.01449 0.01533 0.01907 0.02341 0.06206 0.07224 0.07363 0.07715 0.11288 0.11616 0.15707 0.16000 0.16045 0.16249 0.17114 0.23991 0.25020 0.25977 0.29214 0.33867 0.34256 0.34300 0.34332 0.34370 0.34447 0.35836 0.37903 0.38249 0.40959 0.58356 0.95947 RFO step: Lambda=-2.11605916D-05 EMin= 9.65862800D-03 1 2 3 0.00155692 0.00000329 0.00000000 0.00000389 0.00000193 0.00000193 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 D20 D21 D22 D23 D24 D25 2.79704 2.71841 2.34969 2.87866 2.57586 2.83561 2.09118 2.09116 2.80998 2.05975 2.08261 2.09291 2.09292 1.88813 1.88922 2.13112 2.26285 1.84554 1.89017 1.89016 1.96647 1.96653 1.90144 1.93053 2.23189 2.12076 1.94845 1.93750 1.93752 1.88874 1.88873 1.85968 2.12559 1.87136 2.28623 -0.00049 -2.11228 2.11137 3.14062 0.00084 -0.00008 2.06143 -2.06162 -3.14154 -1.08002 1.08011 0.00061 -3.14130 -3.14113 0.00014 3.14148 1.03244 -1.03267 0.00005 -2.10899 2.10909 -0.00093 -3.14047 3.14096 0.00142 -0.00106 0.00151 -0.00206 -0.00107 -0.00031 0.00029 -0.00023 -0.00022 -0.00056 -0.00033 -0.00017 -0.00017 -0.00017 -0.00035 0.00032 0.00003 -0.00035 0.00038 -0.00002 0.00000 -0.00023 -0.00025 0.00014 -0.00009 -0.00025 0.00034 0.00015 0.00002 0.00001 -0.00014 -0.00013 0.00008 0.00027 -0.00027 0.00000 0.00002 0.00009 -0.00006 0.00005 -0.00004 0.00001 0.00010 -0.00009 0.00000 0.00009 -0.00010 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00005 -0.00007 0.00005 -0.00005 0.00004 -0.00006 0.00130 0.00508 -0.00050 -0.00008 -0.00051 -0.00057 -0.00010 -0.00010 -0.00272 0.00001 -0.00016 -0.00003 -0.00003 -0.00125 0.00028 -0.00042 0.00013 0.00004 0.00010 0.00010 -0.00047 -0.00048 0.00072 0.00142 0.00008 -0.00150 0.00053 -0.00023 -0.00023 0.00029 0.00029 -0.00068 -0.00147 -0.00050 0.00197 -0.00013 0.00035 -0.00062 -0.00023 0.00021 -0.00002 -0.00012 0.00010 0.00002 -0.00009 0.00013 0.00015 0.00008 0.00011 0.00004 -0.00001 -0.00059 0.00056 0.00003 -0.00055 0.00060 -0.00023 0.00027 -0.00017 0.00034 -0.00316 0.00217 -0.00199 -0.00294 -0.00029 0.00103 -0.00054 -0.00049 -0.00021 -0.00069 -0.00036 -0.00037 -0.00039 -0.00096 0.00054 0.00060 -0.00115 0.00151 0.00040 0.00047 -0.00115 -0.00134 0.00026 -0.00095 -0.00167 0.00262 0.00039 0.00037 0.00026 -0.00113 -0.00114 0.00121 0.00076 -0.00015 -0.00060 0.00162 0.00192 0.00113 0.00374 -0.00290 0.00040 0.00121 -0.00039 -0.00037 0.00043 -0.00117 -0.00223 -0.00129 -0.00138 -0.00043 0.00047 0.00139 -0.00053 -0.00048 0.00043 -0.00149 0.00328 -0.00420 0.00240 -0.00508 -0.00187 0.00725 -0.00249 -0.00302 -0.00080 0.00045 -0.00063 -0.00059 -0.00293 -0.00068 -0.00052 -0.00041 -0.00042 -0.00221 0.00083 0.00018 -0.00101 0.00155 0.00051 0.00057 -0.00162 -0.00182 0.00098 0.00048 -0.00160 0.00112 0.00093 0.00014 0.00003 -0.00084 -0.00085 0.00053 -0.00073 -0.00065 0.00137 0.00149 0.00227 0.00051 0.00350 -0.00269 0.00038 0.00109 -0.00029 -0.00036 0.00034 -0.00103 -0.00208 -0.00121 -0.00126 -0.00039 0.00046 0.00080 0.00003 -0.00046 -0.00012 -0.00089 0.00304 -0.00393 0.00223 -0.00474 2.79517 2.72567 2.34720 2.87565 2.57506 2.83606 2.09055 2.09056 2.80705 2.05907 2.08209 2.09251 2.09250 1.88592 1.89005 2.13130 2.26184 1.84710 1.89068 1.89073 1.96485 1.96471 1.90242 1.93101 2.23030 2.12188 1.94937 1.93764 1.93755 1.88790 1.88788 1.86021 2.12487 1.87071 2.28760 0.00100 -2.11002 2.11188 -3.13907 -0.00184 0.00030 2.06252 -2.06190 3.14129 -1.07968 1.07908 -0.00147 3.14067 3.14079 -0.00025 -3.14125 1.03324 -1.03264 -0.00041 -2.10910 2.10820 0.00211 3.13878 -3.13999 -0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002055 0.000422 0.004534 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481370e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 5 5 6 6 6 4 7 7 4 5 6 8 9 7 10 11 12 13 1.4801 1.4385 1.2434 1.5233 1.3631 1.5005 1.1066 1.1066 1.487 1.09 1.1021 1.1075 1.1075 -DE/DX = -0.0011|-DE/DX = 0.0015|-DE/DX = -0.0021|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 4 4 5 1 1 1 3 3 8 3 3 7 3 3 3 11 11 12 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 6 3 8 9 8 9 9 7 10 10 11 12 13 12 13 13 2 5 5 108.1816 108.2442 122.1039 129.6519 105.7417 108.2988 108.2981 112.6704 112.6741 108.9444 110.6112 127.8781 121.5107 111.6377 111.0108 111.0117 108.2168 108.2164 106.5516 121.7874 107.2212 130.9912 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 7 7 7 4 4 5 5 5 6 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 3 8 9 2 5 1 8 9 1 8 9 7 10 7 10 11 12 13 11 12 13 1 2 1 -0.0281 -121.025 120.9727 -180.056 0.0483 -0.0046 118.1115 -118.1219 180.0032 -61.8807 61.8859 0.035 180.0168 180.0264 0.0082 -180.0067 59.1544 -59.1678 0.0029 -120.836 120.8418 -0.0531 180.0643 -180.0363 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.301336 0.000000 2.289342 3.410700 0.000000 1.431502 3.461860 1.476948 0.000000 2.304938 2.382982 1.330326 2.317768 0.000000 3.714390 4.824853 1.484887 2.586668 2.521532 0.000000 1.364872 1.218929 2.240869 2.281473 1.463679 3.698635 0.000000 2.065440 4.128194 2.146538 1.093821 3.059817 2.929209 3.012069 0.000000 2.065374 4.128612 2.146511 1.093909 3.060037 2.929284 3.012516 1.792100 0.000000 3.332689 2.785585 2.168912 3.368126 1.076209 2.913638 2.261104 4.060539 4.060880 0.000000 4.424883 5.071631 2.144821 3.502895 2.690719 1.094898 4.088095 3.903432 3.903661 2.651830 0.000000 4.113292 5.413069 2.129703 2.884942 3.223311 1.094508 4.269474 2.804618 3.324127 3.658354 1.770367 0.000000 4.113470 5.413412 2.129691 2.885244 3.223431 1.094443 4.269844 3.324390 2.805027 3.658506 1.770392 1.776500 0.000000 6.5044829 2.1344659 1.6405728 -9.91813 -9.91773 -1.03783 -0.95306 -0.78133 -0.69225 -0.66692 -0.54484 -0.51739 -0.47424 -0.47001 -0.41187 -0.39802 -0.38651 -0.37269 -0.36354 -0.35354 -0.31321 -0.26910 -0.24715 -0.21684 -0.07445 0.02908 0.04180 0.08014 0.09728 0.11343 0.12422 0.15033 0.16009 0.17513 0.18438 0.18457 0.19982 0.21685 0.23772 0.25681 0.26018 0.29552 0.33771 0.34773 0.36443 0.36773 0.37782 0.42035 0.42303 0.43323 0.49861 0.51736 0.53189 0.59571 0.68116 0.73769 0.75060 0.77054 0.80564 0.82442 0.83950 0.87055 0.91204 0.95370 1.04336 1.05571 1.08436 1.09568 1.17675 1.24547 1.30151 1.62948 1.73392 22.31051 22.45496 22.54833 22.60732 22.71706 41.49585 41.56027 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80784 -18.74488 -10.01883 -9.97585 -9.94561 -9.91813 -9.91773 -1.03783 -0.95306 -0.78133 -0.69225 -0.66692 -0.54484 -0.51739 -0.47424 -0.47001 -0.41187 -0.39802 -0.38651 -0.37269 -0.36354 -0.35354 -0.31321 -0.26910 -0.24715 -0.21684 -0.07445 0.02908 0.04180 0.08014 0.09728 0.11343 0.12422 0.15033 0.16009 0.17513 0.18438 0.18457 0.19982 0.21685 0.23772 0.25681 0.26018 0.29552 0.33771 0.34773 0.36443 0.36773 0.37782 0.42035 0.42303 0.43323 0.49861 0.51736 0.53189 0.59571 0.68116 0.73769 0.75060 0.77054 0.80564 0.82442 0.83950 0.87055 0.91204 0.95370 1.04336 1.05571 1.08436 1.09568 1.17675 1.24547 1.30151 1.62948 1.73392 22.31051 22.45496 22.54833 22.60732 22.71706 41.49585 41.56027 0.58052 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.10834 0.04926 0.04458 -0.00681 -0.02718 -0.02356 -0.02910 0.01005 0.00004 -0.01885 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0.04351 0.03589 -0.04497 0.01651 0.05962 -0.01829 -0.04270 -0.18187 -0.03139 0.06309 0.05821 0.01567 -0.10491 -0.18116 0.15343 0.06488 0.32569 -0.01793 0.97501 -0.32221 0.46355 0.40499 0.43338 -0.70580 -0.00468 -0.01490 -0.04525 0.02093 -0.00225 0.00251 0.00842 -0.00343 0.00008 0.00144 -0.00007 -0.00002 0.00068 -0.00001 0.00037 0.00053 0.00342 -0.00430 0.00336 -0.00956 0.01193 0.02057 0.01458 -0.03586 0.00498 -0.02611 0.01094 -0.13698 0.07011 -0.01758 0.07284 -0.01169 0.03105 -0.08165 -0.06720 -0.02484 0.16290 0.03333 -0.13250 -0.85060 -0.68338 0.22746 -0.36794 1.64922 -0.53369 0.61613 -0.77783 -0.54237 0.21289 0.36272 0.63767 0.17957 0.11709 -0.08268 0.03364 -0.11357 0.67480 0.28660 0.56690 -0.19688 -0.45830 -0.02203 0.06511 -0.40388 0.43298 -0.79101 -0.12586 0.17953 0.07646 -0.00477 -0.10916 0.08441 -0.80303 -0.55608 -1.26044 0.21845 -1.89890 0.33167 -1.05717 -0.64324 -0.34200 0.59143 0.29681 0.01281 0.10351 -0.07763 0.01330 0.00370 -0.12614 -0.02827 0.00306 -0.00550 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 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 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 1.13232 0.85934 0.95423 0.85239 1.05250 1.12427 1.27912 0.20212 0.26909 0.45066 1.13248 0.85920 0.97677 0.83164 1.11530 1.26662 1.01538 0.22865 0.41989 0.36259 1.17441 0.81402 0.76970 0.30051 0.94311 0.91074 0.73427 -0.10395 -0.14573 0.19482 1.17427 0.81414 0.74964 0.62882 0.71212 0.95548 0.98894 0.06007 0.09617 0.23143 1.17429 0.81408 0.75248 0.54475 0.90702 0.96117 0.79471 0.06725 0.24661 0.23759 1.17414 0.81434 0.72462 0.71774 0.88436 0.94333 0.93409 0.14586 0.24587 0.20851 1.17451 0.81401 0.80634 0.20341 0.92554 0.81567 0.76516 0.06994 0.09356 0.15382 0.51216 0.24482 0.51212 0.24490 0.51397 0.19048 0.51166 0.24010 0.51001 0.25374 0.51003 0.25368 6.1800 0.3019 0.0012 6.1874 -47.4753 -38.7255 -39.9436 0.3576 0.0005 0.0008 -5.4271 3.3226 2.1045 0.3576 0.0005 0.0008 17.0542 -4.5222 0.0003 3.3653 4.7048 -0.0021 -4.6659 3.3405 0.0000 -0.0014 -686.0887 -215.6808 -50.8367 -12.7343 0.0006 5.8469 -0.0038 0.0010 -0.0008 -149.6621 -107.9488 -46.1424 -0.0011 -0.0011 5.1769 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.345171 0.000000 2.394724 3.556022 0.000000 1.480128 3.549205 1.523323 0.000000 2.355215 2.486509 1.363086 2.340649 0.000000 3.831189 4.995831 1.500538 2.646080 2.592296 0.000000 1.438523 1.243404 2.344383 2.364080 1.486978 3.817919 0.000000 2.108052 4.218620 2.201033 1.106607 3.100389 2.997100 3.103880 0.000000 2.108031 4.218718 2.201066 1.106592 3.100481 2.997183 3.103499 1.801177 0.000000 3.386469 2.872280 2.206914 3.408634 1.089973 3.004353 2.256847 4.120711 4.120918 0.000000 4.551246 5.261979 2.164655 3.568978 2.776839 1.102070 4.207572 3.979374 3.979502 2.764998 0.000000 4.235687 5.594225 2.161003 2.948720 3.307789 1.107522 4.404687 2.877337 3.387813 3.766760 1.790054 0.000000 4.235779 5.594328 2.161017 2.948826 3.307832 1.107526 4.404456 3.387884 2.877553 3.766880 1.790053 1.775412 0.000000 6.3420685 1.9876140 1.5431205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 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= 1453 LenP2D= 5651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.64D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.960006166923 -343.886379332190 0.073626834733 -344.065879952774 -0.179500620584 -344.092706240379 -0.026826287605 -344.123694799572 -0.030988559193 -344.127541197479 -0.003846397907 -344.127721482392 -0.000180284913 -344.127730058337 -0.000008575945 -344.127732416310 -0.000002357974 -344.127694847860 0.000037568450 -344.127694895200 -0.000000047340 -344.127694910369 -0.000000015169 -344.127694966688 -0.000000056319 -344.127694969185 -0.000000002497 -344.127694969435 -0.000000000251 -344.127694969458 -0.000000000023 -344.127694969459 -0.000000000001 -344.127694969 17 3.432136059088e+02 -1.388247953413e+03 4.092191452255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 2818572288 MDV= 2812740487 LenX= 2812740487 LenY= 2812733322 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. 2.43139708e+00 1.18784799e-01 4.79344209e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.022629882 0.041584654 0.000035808 -0.048807636 -0.003514025 0.000028969 0.045804808 -0.010811186 0.000042484 0.007929268 0.009403049 -0.000090517 -0.006868251 -0.003159412 0.000035351 0.002247436 -0.002704917 0.000019881 0.004786656 -0.038327878 -0.000085788 0.003293963 0.005982380 0.005091524 0.003281627 0.005967021 -0.005034632 -0.002640455 -0.007300728 -0.000007112 0.000841765 -0.004417658 -0.000005913 0.006367497 0.003644886 0.004805377 0.006393205 0.003653814 -0.004835432 0.048807636 0.015142885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.139646032883 -344.139711931675 -0.000065898792 -344.139422750166 0.000289181508 -344.139788188675 -0.000365438509 -344.139809902901 -0.000021714226 -344.139810200859 -0.000000297958 -344.139810228436 -0.000000027577 -344.139810229992 -0.000000001556 -344.139810230432 -0.000000000440 -344.139810230435 -0.000000000003 -344.139810230436 -0.000000000001 -344.139810230 11 3.425483123516e+02 -1.372348591952e+03 4.017430386702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 2818572288 MDV= 2812740487 LenX= 2812740487 LenY= 2812733322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803127 -18.756341 -10.025735 -9.977396 -9.959028 -9.930746 -9.927483 -1.001017 -0.938148 -0.770077 -0.683281 -0.657890 -0.530584 -0.520178 -0.459311 -0.451571 -0.411889 -0.393833 -0.390726 -0.363856 -0.362409 -0.353413 -0.311462 -0.262460 -0.246574 -0.225644 -0.087341 0.017356 0.031134 0.079530 0.088020 0.105857 0.116486 0.140616 0.147127 0.167551 0.171375 0.179388 0.186307 0.217812 0.219652 0.239292 0.262560 0.290901 0.318367 0.335929 0.351408 0.357458 0.379083 0.405423 0.423277 0.431833 0.455628 0.492206 0.508647 0.582596 0.660136 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3.425483123516D+02 PT155.300S 2017-07-21T11:35:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.176042 -0.208504 0.408095 -0.411094 -0.499968 -0.792848 0.178036 0.243020 0.242980 0.295549 0.248239 0.236250 0.236287 0.00000 -9.93075 -9.92748 -1.00102 -0.93815 -0.77008 -0.68328 -0.65789 -0.53058 -0.52018 -0.45931 -0.45157 -0.41189 -0.39383 -0.39073 -0.36386 -0.36241 -0.35341 -0.31146 -0.26246 -0.24657 -0.22564 -0.08734 0.01736 0.03113 0.07953 0.08802 0.10586 0.11649 0.14062 0.14713 0.16755 0.17137 0.17939 0.18631 0.21781 0.21965 0.23929 0.26256 0.29090 0.31837 0.33593 0.35141 0.35746 0.37908 0.40542 0.42328 0.43183 0.45563 0.49221 0.50865 0.58260 0.66014 0.74427 0.74752 0.76387 0.79039 0.81445 0.83929 0.87021 0.91069 0.94396 1.02531 1.04727 1.07760 1.08390 1.16686 1.23217 1.29086 1.61828 1.72050 22.29931 22.44852 22.53219 22.59559 22.68437 41.48706 41.54817 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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-0.46886 0.27550 -0.75893 -0.20260 0.20016 0.09001 0.03911 -0.07065 0.17651 0.89703 -0.62578 1.16446 0.18447 1.89420 0.57600 0.52479 0.91242 -0.36701 0.56305 0.38076 0.00211 0.11140 -0.07618 0.02056 -0.00167 -0.12242 -0.03476 0.00285 -0.00647 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 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 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 1.13249 0.85919 0.96230 0.88561 1.01844 1.09563 1.27496 0.22620 0.29805 0.46620 1.13255 0.85913 0.98151 0.84466 1.07916 1.27288 1.01830 0.22459 0.43087 0.36854 1.17451 0.81408 0.76909 0.34826 0.92795 0.89319 0.71857 -0.11144 -0.12209 0.19515 1.17438 0.81418 0.74629 0.65831 0.70043 0.93132 0.97501 0.06337 0.10674 0.22594 1.17436 0.81413 0.75172 0.55518 0.88577 0.94925 0.79328 0.05244 0.23573 0.25336 1.17417 0.81437 0.72310 0.73175 0.87067 0.94099 0.92920 0.14201 0.24509 0.21119 1.17467 0.81401 0.80696 0.24961 0.90821 0.78874 0.74222 0.06084 0.09557 0.16290 0.50697 0.25334 0.50698 0.25333 0.50901 0.20987 0.50790 0.24366 0.50419 0.25730 0.50418 0.25730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.219065 -0.212201 0.392739 -0.395966 -0.465221 -0.782542 0.196271 0.239696 0.239693 0.281123 0.248435 0.238514 0.238524 0.00000 2.52364824e+00 -1.33567480e-02 -2.68037987e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4145 -0.0339 -0.0007 6.4146 -46.9963 -38.9226 -40.4594 0.7759 0.0025 0.0000 -4.8702 3.2035 1.6667 0.7759 0.0025 0.0000 24.4701 -4.5831 -0.0010 4.2767 4.0221 -0.0028 -3.8790 3.3983 0.0013 0.0007 -723.6141 -222.1136 -51.9968 -12.3587 -0.0217 8.1212 -0.0104 -0.0181 -0.0072 -157.6112 -115.0300 -47.5986 -0.0047 -0.0059 5.9343 0 -344.1398102 2.559E-9 7.645E-4 -3.6208587,2.3817322,1.2391265,0.5768518,0.0018324,0.0000206 C01 [X(C5H6O2)] 2.5236482 -0.0133567 -0.000268 @ 0.001490429 0.001762093 -0.000059414 0.001998196 0.000494809 -0.000091399 -0.000819809 0.001240111 0.000013179 -0.000912317 -0.000860148 -0.000022242 -0.000424640 -0.000052706 -0.000090467 0.000304962 -0.000003121 0.000015464 -0.001942776 -0.002191121 0.000250517 0.000032819 -0.000263288 -0.000132005 0.000045803 -0.000253083 0.000126159 0.000285737 0.000330719 -0.000010098 0.000112274 0.000192907 -0.000000485 -0.000081122 -0.000198426 -0.000069706 -0.000089557 -0.000198746 0.000070498 92.0523 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000145832 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1015.inp" -scrdir="/scratch/" chk=000145832-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 000145832 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 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 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| 0.002186 0.000760 0.008653 0.002629 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.186143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 283.9174388571 82 192 82 26 26 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 92.0523 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.345171 0.000000 2.394724 3.556022 0.000000 1.480128 3.549204 1.523323 0.000000 2.355216 2.486508 1.363086 2.340649 0.000000 3.831189 4.995830 1.500538 2.646080 2.592296 0.000000 1.438523 1.243403 2.344383 2.364080 1.486979 3.817919 0.000000 2.108052 4.218619 2.201032 1.106607 3.100389 2.997100 3.103880 0.000000 2.108031 4.218717 2.201065 1.106592 3.100481 2.997183 3.103498 1.801176 0.000000 3.386470 2.872280 2.206914 3.408635 1.089973 3.004353 2.256848 4.120711 4.120918 0.000000 4.551246 5.261978 2.164655 3.568978 2.776839 1.102069 4.207572 3.979373 3.979502 2.764998 0.000000 4.235687 5.594225 2.161003 2.948720 3.307789 1.107523 4.404687 2.877336 3.387813 3.766760 1.790054 0.000000 4.235779 5.594327 2.161017 2.948827 3.307832 1.107525 4.404456 3.387884 2.877553 3.766880 1.790052 1.775412 0.000000 C5H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,5,4,3,7,2,1/CRV:2.3,4.3,5.3,6.1/rA:13OO1C3CC3CC3HHHHHH/rB:;;s1s3;s3;s3;s1s2s5;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 6.3420673 1.9876143 1.5431206 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= 1453 LenP2D= 5651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.64D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.980716759317 -343.876993866803 0.103722892514 -344.071179993708 -0.194186126905 -344.101154108186 -0.029974114479 -344.131976358432 -0.030822250246 -344.139571145294 -0.007594786862 -344.139802398683 -0.000231253389 -344.139814079949 -0.000011681266 -344.139815790208 -0.000001710260 -344.139811336144 0.000004454065 -344.139811251136 0.000000085008 -344.139811426132 -0.000000174996 -344.139811453426 -0.000000027294 -344.139811458610 -0.000000005184 -344.139811459047 -0.000000000437 -344.139811459077 -0.000000000030 -344.139811459078 -0.000000000001 -344.139811459 17 3.425482994716e+02 -1.372348545173e+03 4.017429953849e+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= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6717847. 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= 3.47D-15 2.38D-09 XBig12= 1.75D+02 9.23D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 7.28D+01 1.59D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 3.90D-01 1.38D-01. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 2.38D-04 2.32D-03. 24 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 2.67D-08 2.77D-05. 4 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 4.73D-12 3.56D-07. 1 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 3.31D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.378 10.917 57.824 0.001 0.001 34.254 166.097 44.416 110.794 -0.009 0.001 51.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT173.300S 2017-07-21T11:36:28.000+02:00 -18.80313 -18.75634 -10.02574 -9.97740 -9.95903 -9.93075 -9.92748 -1.00102 -0.93815 -0.77008 -0.68328 -0.65789 -0.53058 -0.52018 -0.45931 -0.45157 -0.41189 -0.39383 -0.39073 -0.36386 -0.36241 -0.35341 -0.31146 -0.26246 -0.24658 -0.22565 -0.08734 0.01736 0.03113 0.07953 0.08802 0.10586 0.11648 0.14061 0.14713 0.16755 0.17137 0.17939 0.18631 0.21781 0.21965 0.23929 0.26255 0.29090 0.31837 0.33593 0.35140 0.35746 0.37908 0.40542 0.42328 0.43182 0.45563 0.49220 0.50864 0.58260 0.66014 0.74427 0.74752 0.76387 0.79039 0.81445 0.83929 0.87021 0.91069 0.94396 1.02531 1.04727 1.07760 1.08391 1.16687 1.23217 1.29086 1.61827 1.72049 22.29931 22.44852 22.53218 22.59559 22.68437 41.48706 41.54817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.219056 -0.212198 0.392770 -0.396001 -0.465216 -0.782545 0.196265 0.239700 0.239697 0.281123 0.248433 0.238509 0.238519 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 -0.219056 -0.212198 0.392770 0.083396 -0.184093 -0.057083 0.196265 0.00000 2.52358842e+00 2.14326719e-02 -2.67790669e-04 8.13778094e+01 1.09166684e+01 5.78235908e+01 1.41273044e-03 1.36523342e-03 3.42542731e+01 -1.3207 -0.0002 0.0004 0.0006 9.6530 13.8738 111.1332 175.8810 221.9865 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 111.1314 175.8563 221.9677 277.9235 427.5340 475.0296 565.5157 661.0226 675.9175 812.7957 858.2243 882.3252 944.1550 953.5127 1003.5461 1054.9231 1086.9341 1133.6626 1175.2700 1279.1405 1317.9679 1400.0950 1447.4858 1459.3536 1462.3747 1652.9843 1697.3924 2972.5662 2997.1729 3043.7139 3051.5917 3100.2354 3213.1933 1.1059 3.4834 2.9812 2.9858 2.2378 5.3788 5.3670 7.5929 4.2998 6.0189 1.4804 3.0179 5.5668 1.3675 1.7675 1.6269 4.2898 1.1304 1.7212 1.5692 2.5092 1.2501 1.0846 1.0451 1.0729 6.7694 12.0372 1.0387 1.0571 1.0973 1.1046 1.0983 1.0991 0.0080 0.0635 0.0865 0.1359 0.2410 0.7151 1.0113 1.9547 1.1574 2.3428 0.6424 1.3843 2.9238 0.7325 1.0488 1.0667 2.9860 0.8560 1.4007 1.5127 2.5680 1.4438 1.3390 1.3113 1.3519 10.8977 20.4335 5.4075 5.5951 5.9894 6.0607 6.2193 6.6858 0.0545 0.8079 4.1997 0.9751 16.8424 2.2951 1.1905 0.0472 1.9202 64.6564 26.2625 2.1204 43.9768 14.6341 1.8010 4.0013 75.1438 0.0073 4.6332 7.4905 9.4172 18.9406 8.8368 19.1608 20.2604 24.8674 424.3597 13.1595 29.0885 6.0343 20.7445 15.0942 1.1923 8 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.06 0.01 0.02 0.06 0.00 0.00 0.03 0.00 0.00 0.48 0.15 0.47 -0.36 -0.15 -0.47 -0.36 0.00 0.00 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