Gaussian 09 GINC-KIMIK2068 CBGUSER 000284342 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.14819999999992 0 1 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13359.inp" -scrdir="/scratch/" chk=000284342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 2 3 6 9 13 21 13 7 8 10 13 11 14 15 16 17 12 18 12 19 20 1.4496 1.4543 1.7621 1.7397 1.3659 1.001 1.2115 1.3979 1.3955 1.3996 1.4956 1.4016 1.0999 1.1096 1.1013 1.0967 1.4008 1.0916 1.3957 1.0905 1.0912 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 6 13 1 1 7 6 6 10 6 6 11 1 1 1 15 15 16 7 7 12 8 8 12 10 10 11 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 9 6 9 9 21 7 8 8 10 13 13 11 14 14 15 16 17 16 17 17 12 18 18 12 19 19 11 20 20 5 7 7 119.2087 107.4669 109.7215 106.4312 108.4909 104.4994 112.3008 123.307 117.4163 119.1912 120.8133 121.2084 117.9583 120.5054 119.89 119.5996 113.2271 112.6186 114.2567 104.3559 106.2325 105.3033 119.5507 120.1746 120.2702 119.9378 119.8134 120.2456 119.9945 119.743 120.2613 120.7872 110.9129 128.2062 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|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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 9 9 2 2 2 3 3 3 6 6 6 21 21 1 1 8 8 1 1 7 7 6 6 13 13 6 6 10 10 6 6 14 14 7 7 18 18 8 8 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 5 7 10 13 10 13 11 14 11 14 12 18 12 18 4 5 4 5 12 19 12 19 11 20 11 20 10 20 10 20 41.8826 -134.7228 170.65 -5.9554 -74.6542 108.7404 -51.3297 66.7761 -173.1346 176.8729 -65.0213 55.0679 63.6345 -178.2597 -58.1705 -7.0806 176.1599 -176.236 5.425 0.3122 -178.0268 177.2294 -1.9542 0.479 -178.7046 -0.7537 178.4799 177.6379 -3.1285 -127.4394 56.1037 54.1756 -122.2813 -0.8242 179.8227 178.3618 -0.9913 0.4044 -179.9915 -178.8285 0.7757 0.3756 -179.2265 179.7259 0.1238 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|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-06 110 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4563 LenP2D= 15532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.67D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00686 0.01324 0.01726 0.01986 0.02083 0.02091 0.02107 0.02117 0.02122 0.02147 0.02199 0.03684 0.05705 0.06683 0.06979 0.07804 0.08850 0.13373 0.14670 0.14887 0.15875 0.15993 0.15997 0.16023 0.16125 0.16456 0.17042 0.19240 0.21674 0.22080 0.23018 0.23915 0.25086 0.26153 0.26818 0.27698 0.32538 0.33576 0.33729 0.34218 0.34419 0.34698 0.34745 0.35061 0.39296 0.41726 0.44742 0.45385 0.45953 0.47434 0.49488 0.50053 0.59861 0.61112 0.89746 0.98908 RFO step: Lambda=-1.59690713D-07. 1 2 3 0.00128460 0.00000171 0.00000000 0.00000166 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.08054 3.10141 3.68051 3.61054 2.63842 1.88043 2.36785 2.67694 2.64817 2.68557 2.81874 2.67412 2.07228 2.07169 2.07748 2.07637 2.66592 2.06627 2.66939 2.06891 2.06877 2.09772 1.89519 1.91565 1.80976 1.84562 1.88935 1.90345 2.16885 1.96524 2.13829 2.05204 2.14482 2.08460 2.07664 2.07200 2.13391 1.85158 1.81366 1.85442 1.98317 1.98878 1.95486 2.10758 2.06611 2.10947 2.09287 2.08852 2.10162 2.09854 2.08867 2.09596 2.12682 1.95551 2.20001 0.72703 -2.26012 2.97679 -0.01036 -1.35180 1.94424 -0.93335 1.16241 -3.05581 3.06293 -1.12449 0.94047 1.13250 -3.05492 -0.98996 -0.02997 -3.12985 -2.96447 0.24045 0.00790 -3.07037 3.00658 -0.09766 0.01633 -3.08791 -0.02115 3.12767 3.05938 -0.07499 -2.73497 0.45045 0.47109 -2.62668 -0.02757 3.13393 3.07528 -0.04640 0.01017 -3.13587 -3.13883 -0.00169 0.01470 -3.12242 3.13624 -0.00089 0.00004 0.00004 0.00006 0.00002 -0.00009 -0.00004 -0.00003 -0.00003 0.00002 0.00006 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00004 -0.00011 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00104 0.00019 -0.00031 -0.00009 -0.00008 -0.00021 -0.00012 0.00015 0.00014 0.00013 -0.00004 0.00008 -0.00005 0.00002 0.00007 -0.00003 0.00003 0.00001 0.00003 0.00025 0.00025 -0.00005 -0.00009 0.00036 -0.00086 0.00009 -0.00015 -0.00022 0.00040 -0.00019 0.00043 -0.00025 -0.00022 0.00016 0.00006 -0.00043 0.00031 -0.00014 0.00018 -0.00015 0.00021 -0.00007 0.00024 -0.00017 -0.00004 0.00012 -0.00008 0.00011 -0.00004 -0.00007 0.00021 -0.00017 -0.00003 -0.00035 -0.00062 0.00003 -0.00024 0.00006 -0.00021 0.00158 0.00173 0.00205 0.00103 0.00119 0.00150 0.00134 0.00150 0.00181 0.00012 0.00014 -0.00052 -0.00041 -0.00028 -0.00017 0.00049 0.00041 0.00028 0.00020 0.00009 -0.00001 0.00001 -0.00009 0.00034 0.00035 0.00045 0.00046 -0.00008 -0.00004 0.00001 0.00005 0.00010 0.00017 0.00020 0.00027 -0.00011 -0.00017 -0.00014 -0.00021 -0.00003 0.00002 0.00021 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00013 0.00019 0.00008 -0.00002 0.00000 -0.00014 0.00020 0.00001 0.00003 -0.00009 0.00001 -0.00014 0.00014 0.00009 -0.00007 -0.00003 -0.00025 0.00016 0.00011 0.00005 -0.00011 0.00006 0.00005 -0.00012 0.00007 -0.00002 -0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00012 0.00013 -0.00001 -0.00030 0.00005 -0.00036 -0.00001 -0.00043 -0.00008 0.00116 0.00117 0.00136 0.00127 0.00128 0.00147 0.00135 0.00136 0.00155 0.00023 0.00022 0.00051 0.00036 0.00014 -0.00001 -0.00041 -0.00021 -0.00008 0.00012 -0.00013 -0.00007 0.00000 0.00006 -0.00125 -0.00126 -0.00139 -0.00140 0.00001 -0.00002 -0.00020 -0.00023 0.00007 -0.00008 0.00001 -0.00014 -0.00001 0.00015 0.00002 0.00017 -0.00017 0.00015 0.00124 0.00020 -0.00031 -0.00007 -0.00008 -0.00023 -0.00006 0.00020 0.00015 0.00011 -0.00003 0.00002 -0.00002 0.00004 0.00005 -0.00004 0.00002 0.00001 0.00003 0.00012 0.00043 0.00004 -0.00011 0.00036 -0.00100 0.00029 -0.00013 -0.00019 0.00031 -0.00018 0.00028 -0.00011 -0.00013 0.00009 0.00003 -0.00068 0.00047 -0.00003 0.00023 -0.00027 0.00027 -0.00002 0.00012 -0.00010 -0.00006 0.00011 -0.00004 0.00007 -0.00003 -0.00004 0.00009 -0.00004 -0.00005 -0.00065 -0.00057 -0.00032 -0.00025 -0.00037 -0.00029 0.00273 0.00290 0.00341 0.00230 0.00247 0.00298 0.00269 0.00286 0.00337 0.00035 0.00036 -0.00002 -0.00005 -0.00015 -0.00018 0.00008 0.00020 0.00020 0.00032 -0.00004 -0.00008 0.00001 -0.00004 -0.00091 -0.00091 -0.00094 -0.00094 -0.00006 -0.00006 -0.00019 -0.00018 0.00017 0.00008 0.00021 0.00013 -0.00012 -0.00003 -0.00012 -0.00003 3.08038 3.10156 3.68176 3.61074 2.63812 1.88036 2.36778 2.67671 2.64811 2.68577 2.81888 2.67424 2.07225 2.07171 2.07746 2.07641 2.66597 2.06622 2.66942 2.06892 2.06880 2.09784 1.89562 1.91569 1.80965 1.84597 1.88835 1.90375 2.16872 1.96505 2.13860 2.05187 2.14511 2.08450 2.07652 2.07209 2.13394 1.85090 1.81413 1.85439 1.98339 1.98851 1.95513 2.10756 2.06623 2.10937 2.09281 2.08862 2.10158 2.09861 2.08864 2.09592 2.12691 1.95547 2.19996 0.72638 -2.26070 2.97647 -0.01061 -1.35217 1.94395 -0.93062 1.16532 -3.05240 3.06523 -1.12202 0.94345 1.13518 -3.05207 -0.98660 -0.02962 -3.12950 -2.96449 0.24040 0.00775 -3.07055 3.00667 -0.09746 0.01653 -3.08759 -0.02119 3.12759 3.05939 -0.07502 -2.73588 0.44954 0.47015 -2.62762 -0.02763 3.13387 3.07510 -0.04658 0.01034 -3.13579 -3.13862 -0.00156 0.01459 -3.12245 3.13612 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000025 0.005920 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.251645e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 2 3 6 9 13 21 13 7 8 10 13 11 14 15 16 17 12 18 12 19 20 1.6302 1.6412 1.9476 1.9106 1.3962 0.9951 1.253 1.4166 1.4014 1.4211 1.4916 1.4151 1.0966 1.0963 1.0994 1.0988 1.4107 1.0934 1.4126 1.0948 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 6 13 1 1 7 6 6 10 6 6 11 1 1 1 15 15 16 7 7 12 8 8 12 10 10 11 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 9 6 9 9 21 7 8 8 10 13 13 11 14 14 15 16 17 16 17 17 12 18 18 12 19 19 11 20 20 5 7 7 120.1905 108.5864 109.7588 103.6916 105.7461 108.2517 109.0599 124.266 112.5999 122.5149 117.5735 122.8893 119.4389 118.9829 118.7168 122.264 106.0878 103.9151 106.2502 113.6272 113.9486 112.0052 120.7556 118.3795 120.8635 119.9126 119.6633 120.4142 120.2374 119.6722 120.0899 121.8578 112.0426 126.0511 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 9 9 2 2 2 3 3 3 6 6 6 21 21 1 1 8 8 1 1 7 7 6 6 13 13 6 6 10 10 6 6 14 14 7 7 18 18 8 8 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 5 7 10 13 10 13 11 14 11 14 12 18 12 18 4 5 4 5 12 19 12 19 11 20 11 20 10 20 10 41.6556 -129.4955 170.5574 -0.5937 -77.4523 111.3966 -53.4771 66.6013 -175.0851 175.4932 -64.4284 53.8852 64.8874 -175.0342 -56.7206 -1.7171 -179.3272 -169.8518 13.7767 0.4525 -175.919 172.2646 -5.5954 0.9356 -176.9243 -1.2119 179.2022 175.2896 -4.2964 -156.7021 25.8087 26.9913 -150.4979 -1.5796 179.5608 176.2008 -2.6588 0.5826 -179.6723 -179.8419 -0.0967 0.8424 -178.9017 179.6934 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449612 0.000000 1.454340 2.504811 0.000000 4.153077 3.582709 5.482133 0.000000 3.293704 3.127111 4.733131 2.242209 0.000000 1.762141 2.596144 2.582648 3.498891 3.143613 0.000000 2.786463 3.108339 3.895744 2.358126 2.438411 1.397856 0.000000 2.705055 3.731233 2.823733 4.650940 4.469590 1.395545 2.409239 0.000000 1.739659 2.613382 2.597374 4.709468 3.008114 2.768860 3.457318 3.712036 0.000000 4.080205 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-0.08229 -0.03746 0.05926 0.08042 -0.01136 0.00772 0.03110 0.00935 0.01653 -0.00528 0.00470 0.00121 -0.00721 -0.01706 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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0.20719 0.20804 0.75280 0.76114 0.75495 0.46466 0.22351 0.38737 1.13253 0.85909 0.95339 1.03463 1.18664 1.12693 1.10005 0.42865 0.38940 0.36285 1.13252 0.85909 0.95398 1.02522 1.23196 0.94468 1.23841 0.47069 0.25781 0.47399 1.13232 0.85942 0.95243 0.87747 1.20274 1.07859 1.18259 0.43422 0.28954 0.38795 1.13245 0.85923 0.97078 0.85040 1.06973 1.22434 1.11870 0.26709 0.41716 0.31269 1.17423 0.81372 0.73983 0.60405 0.88542 0.94140 0.84096 -0.01305 0.10583 0.24503 1.17429 0.81385 0.75872 0.39098 0.92418 0.90373 0.80218 -0.17634 -0.19216 0.19046 1.17438 0.81401 0.75549 0.54754 0.92036 0.96395 0.73445 -0.07247 0.19843 0.21229 1.17405 0.81424 0.72407 0.78941 0.95296 0.99661 0.85722 0.23086 0.21906 0.09613 1.17437 0.81400 0.75732 0.54243 0.91039 0.96018 0.75349 0.00351 0.18369 0.22084 1.17440 0.81411 0.75839 0.52110 0.92999 0.93999 0.74691 0.04864 0.04923 0.22976 1.17441 0.81410 0.75994 0.52233 0.95253 0.92279 0.73882 0.14274 -0.04149 0.22989 1.17453 0.81381 0.80601 0.24264 0.83856 0.85118 0.79236 0.15657 0.14726 0.09048 0.50387 0.19418 0.48613 0.18855 0.49783 0.20233 0.49973 0.23343 0.51318 0.21912 0.51570 0.23441 0.51588 0.23707 0.46570 0.14250 -4.2912 -2.1588 2.9051 5.6137 -77.2753 -80.5980 -85.9903 -6.1558 6.3972 6.7268 4.0126 0.6899 -4.7024 -6.1558 6.3972 6.7268 -80.6312 -91.2334 4.8510 -35.0872 -10.8362 17.6061 -6.3818 -7.0546 -11.4670 15.6694 -1376.6981 -1107.9722 -299.8278 -59.5098 15.9558 -176.0643 34.7419 -27.5883 -25.1892 -450.6252 -317.9315 -251.1288 12.7867 -37.6118 -15.8067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630153 0.000000 1.641197 2.835793 0.000000 4.636396 4.308963 6.125174 0.000000 3.173908 3.097436 4.788485 2.316498 0.000000 1.947644 2.911126 2.828432 3.697673 3.043190 0.000000 2.984428 3.422563 4.173262 2.395291 2.448426 1.416575 0.000000 2.802647 3.954567 2.890374 4.845378 4.419767 1.401351 2.470738 0.000000 1.910614 2.900636 2.836524 5.177005 3.072245 3.126445 3.862602 4.024114 0.000000 4.269051 4.731030 5.216877 2.778193 3.648394 2.426945 1.421145 2.828749 5.178364 0.000000 4.149281 5.135299 4.275453 5.036797 5.168616 2.426521 2.848864 1.415086 5.291766 2.447990 0.000000 4.728902 5.447781 5.259996 4.179436 4.856380 2.798738 2.461775 2.447754 5.770307 1.410743 1.412583 0.000000 3.359575 3.317935 4.877080 1.396193 1.253014 2.554674 1.491611 3.846708 3.810234 2.515610 4.338030 3.816515 0.000000 2.807272 4.106011 2.264928 5.798947 5.099997 2.154774 3.446813 1.096602 4.027205 3.923767 2.204939 3.455614 4.708856 0.000000 2.452174 3.031121 3.741214 4.477785 2.218838 3.294577 3.616071 4.429516 1.096289 4.945985 5.555619 5.768237 3.183740 4.676434 0.000000 2.422657 3.102198 3.007500 6.022518 3.867616 4.030968 4.836223 4.852248 1.099354 6.186523 6.192880 6.759179 4.702679 4.678782 1.837522 0.000000 2.456144 3.789405 2.955963 5.672007 3.695430 3.223459 4.072742 3.826665 1.098767 5.222421 5.023069 5.616670 4.283314 3.746346 1.840393 1.822380 0.000000 5.141378 5.398168 6.222738 2.415993 3.885784 3.414688 2.166195 3.922067 5.926506 1.093421 3.443799 2.183664 2.696434 5.016712 5.525330 6.938346 6.032696 0.000000 4.970457 6.024921 4.785338 6.102477 6.244109 3.418814 3.943682 2.175908 6.109254 3.441819 1.094822 2.181714 5.432617 2.542792 6.480651 6.956047 5.731160 4.352900 0.000000 5.821264 6.497219 6.295422 4.814866 5.782289 3.893473 3.449476 3.440710 6.838935 2.172038 2.178185 1.094748 4.685558 4.367376 6.805077 7.840591 6.641461 2.513635 2.515697 0.000000 5.121462 4.618676 6.695876 0.995083 2.385901 4.467745 3.255665 5.704477 5.434461 3.751023 5.989323 5.158634 1.961360 6.608949 4.598076 6.192648 6.024554 3.334207 7.064738 5.782593 0.000000 0.8951419 0.6741077 0.4361074 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4516 LenP2D= 15213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.57D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1007.01731214917 -1006.90189265228 0.115419496883 -1007.39695784255 -0.495065190270 -1007.39962726889 -0.002669426337 -1007.49416474727 -0.094537478384 -1007.55022403941 -0.056059292138 -1007.55160320910 -0.001379169689 -1007.55189447732 -0.000291268223 -1007.55191774156 -0.000023264236 -1007.55191940841 -0.000001666848 -1007.55186957662 0.000049831791 -1007.55186925133 0.000000325285 -1007.55186973784 -0.000000486509 -1007.55186977575 -0.000000037913 -1007.55186978118 -0.000000005431 -1007.55186978151 -0.000000000324 -1007.55186978153 -0.000000000022 -1007.55186978152 0.000000000006 -1007.55186978 18 1.005586814335e+03 -4.277466412051e+03 1.311599608168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68826853e+00 -8.49352218e-01 1.14295011e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.051360598 -0.040309331 0.094424776 0.084584986 -0.113675920 -0.129198746 0.006475607 0.182425958 -0.019658624 -0.007866301 -0.015140372 -0.023995352 0.044401714 -0.006504053 0.047789961 -0.053242199 -0.006157472 0.008279730 0.010996068 -0.014059952 -0.000375232 0.001574497 0.018549437 0.001077673 0.032606094 -0.025755470 0.075667117 -0.006636653 -0.004115535 -0.001810391 -0.003698461 0.007871637 -0.000403932 -0.010045185 -0.005688392 0.000270587 -0.031302531 0.004091740 -0.030982930 0.001726532 -0.003520602 -0.000333746 -0.005488070 0.004569022 -0.009725617 0.001005892 0.005922795 -0.010599002 -0.007347120 0.006254774 -0.004214284 0.000885128 -0.001619052 -0.000066228 -0.001523497 0.002234071 -0.000052611 -0.002562159 -0.000469598 0.000109050 -0.003183744 0.005096315 0.003797802 0.182425958 0.040355203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.63460268071 -1007.63461923918 -0.000016558473 -1007.63460973306 0.000009506125 -1007.63462008402 -0.000010350960 -1007.63462051712 -0.000000433098 -1007.63462054172 -0.000000024607 -1007.63462054854 -0.000000006814 -1007.63462054867 -0.000000000132 -1007.63462054869 -0.000000000018 -1007.63462054870 -0.000000000010 -1007.63462055 10 1.003802186247e+03 -4.189709991734e+03 1.269291914231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.288884 -18.832862 -18.790208 -18.755253 -18.753913 -10.065434 -9.973950 -9.968907 -9.947869 -9.947186 -9.944456 -9.943540 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74103 1.22739 0.97759 1.00563 1.13443 0.61463 1.79720 1.79671 1.79742 0.20974 0.20842 0.20911 0.69638 0.70330 0.70486 0.50951 0.32009 0.42855 1.13288 0.85891 0.97873 1.02532 1.14257 1.11709 0.99607 0.45952 0.44858 0.37558 1.13285 0.85893 0.97641 1.01736 1.22400 0.80027 1.23959 0.50694 0.28206 0.52303 1.13236 0.85939 0.95354 0.89208 1.20087 1.01841 1.22810 0.43039 0.24181 0.46472 1.13252 0.85916 0.97313 0.86885 1.05027 1.27637 1.05165 0.23494 0.45665 0.34793 1.17450 0.81372 0.74260 0.66488 0.80591 0.92682 0.80815 0.03310 0.03295 0.24321 1.17433 0.81391 0.75572 0.44329 0.91309 0.89283 0.80885 -0.18318 -0.15631 0.20541 1.17439 0.81404 0.75740 0.55125 0.91043 0.96582 0.73729 -0.06867 0.18343 0.21510 1.17433 0.81421 0.73738 0.79953 0.91663 0.98773 0.77927 0.20307 0.21508 0.11326 1.17442 0.81400 0.75886 0.56047 0.90159 0.96132 0.73807 0.01398 0.16738 0.21594 1.17445 0.81412 0.76049 0.53408 0.92216 0.93432 0.73673 0.05124 0.05991 0.22720 1.17442 0.81414 0.75872 0.52706 0.94746 0.91042 0.74566 0.14083 -0.03919 0.23196 1.17462 0.81386 0.80537 0.24420 0.85101 0.84036 0.75203 0.12878 0.12556 0.13318 0.50054 0.18250 0.49485 0.18732 0.50128 0.21158 0.50218 0.23903 0.51012 0.20964 0.51327 0.23762 0.51365 0.24205 0.46993 0.13669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O C C C C C C C C H H H H H H H H 0.918011 -0.535251 -0.561435 -0.421663 -0.251477 -0.245837 0.332064 -0.240483 -0.740499 -0.306044 -0.214686 -0.211492 0.131021 0.316963 0.317834 0.287144 0.258786 0.280241 0.249109 0.244308 0.393386 0.00000 -1.79976040e+00 -1.16608603e+00 1.27800223e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5745 -2.9639 3.2484 6.3453 -77.7581 -81.1499 -85.6772 -6.5414 8.6169 5.2569 3.7703 0.3785 -4.1488 -6.5414 8.6169 5.2569 -82.7206 -116.1785 6.0901 -35.4055 -6.2830 18.7095 -7.5522 -10.2525 -6.5563 11.8489 -1509.8709 -1220.0306 -300.4179 -93.8449 5.9696 -234.3592 -13.6323 -58.4796 -48.1664 -506.0437 -347.5973 -278.0071 8.1927 -39.7516 -29.6951 0 -1007.6346205 8.513E-9 3.877E-5 2.8031327,0.2813855,-3.0845182,-4.8633522,6.4064748,3.9083496 C01 [X(C8H8O4S1)] -1.7997604 -1.166086 1.2780022 @ 0.000047810 0.000007974 -0.000047358 0.000018344 -0.000034044 -0.000018852 -0.000000629 0.000041859 -0.000016045 0.000063644 0.000055247 0.000043267 -0.000018036 0.000025330 -0.000019711 -0.000093987 -0.000043161 0.000077495 0.000094597 0.000082376 0.000001352 0.000033909 0.000020604 0.000019823 0.000046131 0.000021138 0.000054867 -0.000036463 -0.000046693 -0.000019878 -0.000031907 0.000018779 -0.000005586 -0.000015721 0.000004012 0.000005726 0.000007228 -0.000147305 -0.000037603 -0.000006330 -0.000009144 -0.000004392 -0.000012402 -0.000004930 -0.000040877 -0.000002552 0.000011126 0.000002645 -0.000043716 -0.000030501 0.000006751 0.000002145 0.000010595 -0.000003103 -0.000007520 -0.000000497 0.000008926 -0.000009962 -0.000004888 -0.000000810 -0.000034585 0.000022124 -0.000006638 192.14819999999992 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000284342 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.14819999999992 0 1 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14044.inp" -scrdir="/scratch/" chk=000284342-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 000284342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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| 0.000182 0.000059 0.009160 0.002964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.9812548724 154 356 154 52 52 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630153 0.000000 1.641197 2.835792 0.000000 4.636396 4.308964 6.125174 0.000000 3.173909 3.097436 4.788486 2.316499 0.000000 1.947644 2.911126 2.828433 3.697672 3.043190 0.000000 2.984428 3.422563 4.173262 2.395292 2.448427 1.416574 0.000000 2.802647 3.954567 2.890375 4.845377 4.419768 1.401351 2.470738 0.000000 1.910614 2.900636 2.836524 5.177004 3.072245 3.126445 3.862602 4.024114 0.000000 4.269051 4.731030 5.216877 2.778193 3.648395 2.426945 1.421145 2.828750 5.178364 0.000000 4.149282 5.135299 4.275453 5.036797 5.168617 2.426521 2.848864 1.415086 5.291766 2.447990 0.000000 4.728902 5.447780 5.259996 4.179435 4.856380 2.798737 2.461775 2.447754 5.770306 1.410742 1.412583 0.000000 3.359575 3.317935 4.877079 1.396193 1.253015 2.554673 1.491611 3.846708 3.810234 2.515610 4.338030 3.816514 0.000000 2.807272 4.106011 2.264929 5.798947 5.099997 2.154774 3.446812 1.096602 4.027205 3.923767 2.204939 3.455614 4.708856 0.000000 2.452174 3.031121 3.741214 4.477786 2.218839 3.294577 3.616071 4.429516 1.096289 4.945986 5.555620 5.768237 3.183741 4.676435 0.000000 2.422658 3.102198 3.007500 6.022519 3.867616 4.030969 4.836223 4.852249 1.099354 6.186524 6.192881 6.759179 4.702680 4.678783 1.837522 0.000000 2.456144 3.789405 2.955963 5.672007 3.695431 3.223459 4.072741 3.826665 1.098767 5.222421 5.023069 5.616669 4.283314 3.746346 1.840394 1.822381 0.000000 5.141377 5.398169 6.222738 2.415993 3.885784 3.414688 2.166195 3.922067 5.926506 1.093421 3.443799 2.183664 2.696434 5.016712 5.525330 6.938346 6.032696 0.000000 4.970457 6.024921 4.785339 6.102477 6.244110 3.418813 3.943682 2.175908 6.109254 3.441819 1.094822 2.181714 5.432617 2.542792 6.480651 6.956047 5.731160 4.352900 0.000000 5.821264 6.497219 6.295422 4.814866 5.782290 3.893473 3.449477 3.440710 6.838935 2.172038 2.178185 1.094749 4.685558 4.367376 6.805078 7.840592 6.641461 2.513635 2.515697 0.000000 5.121461 4.618677 6.695875 0.995083 2.385900 4.467744 3.255665 5.704477 5.434460 3.751023 5.989323 5.158633 1.961360 6.608949 4.598076 6.192648 6.024553 3.334207 7.064738 5.782593 0.000000 C8H8O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:9,12,11,10,8,7,6,13,4,5,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21SO1O1OO1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s10s11;s4s5s7;s8;s9;s9;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8951419 0.6741077 0.4361074 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= 4851 NPrTT= 24606 LenC2= 4516 LenP2D= 15213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.57D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1007.04604641634 -1007.09544519889 -0.049398782543 -1007.01667337366 0.078771825227 -1005.50659232019 1.510081053472 -1005.50655805269 0.000034267503 -1005.99031563714 -0.483757584453 -1006.03791056655 -0.047594929410 -997.153244455558 8.884666110990 -1007.11702899599 -9.963784540430 -1007.13184314987 -0.014814153885 -1007.19508805391 -0.063244904036 -1007.54787094483 -0.352782890925 -1007.58071135968 -0.032840414847 -1007.62923277009 -0.048521410407 -1007.63366964489 -0.004436874800 -1007.63443141053 -0.000761765644 -1007.63456671359 -0.000135303054 -1007.63457965526 -0.000012941672 -1007.63458364877 -0.000003993509 -1007.63458417240 -0.000000523631 -1007.63458428356 -0.000000111158 -1007.63458428810 -0.000000004540 -1007.63458428915 -0.000000001057 -1007.63458428924 -0.000000000084 -1007.63458428926 -0.000000000023 -1007.63458428927 -0.000000000005 -1007.63458429 26 1.003802422182e+03 -4.189710317387e+03 1.269292056043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.61D+02 8.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 2.10D+02 3.27D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 6.46D-01 1.30D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 5.59D-04 2.02D-03. 54 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 1.08D-07 3.00D-05. 11 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 1.26D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 1.87D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.899 -8.809 144.059 -6.114 -2.720 73.423 297.288 -6.936 332.696 -13.515 -21.901 149.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.100S 2018-03-30T00:38:44.000+02:00 -88.28887 -18.83286 -18.79020 -18.75526 -18.75391 -10.06543 -9.97393 -9.96890 -9.94787 -9.94719 -9.94445 -9.94354 -9.94143 -7.88069 -5.90039 -5.89868 -5.89798 -1.04110 -0.96233 -0.95820 -0.86753 -0.82362 -0.73563 -0.72766 -0.70395 -0.63711 -0.60684 -0.58331 -0.54929 -0.50922 -0.47093 -0.44977 -0.44226 -0.43985 -0.42452 -0.42121 -0.41568 -0.40983 -0.39153 -0.37553 -0.36817 -0.36047 -0.35073 -0.34511 -0.29875 -0.27194 -0.26875 -0.25860 -0.24300 -0.23204 -0.22885 -0.22589 -0.11712 -0.08261 -0.07222 -0.03331 -0.02197 -0.00787 0.01467 0.02338 0.07492 0.09436 0.09960 0.11207 0.11822 0.12840 0.14394 0.14824 0.16088 0.17731 0.19175 0.21339 0.22181 0.23570 0.24216 0.24903 0.25299 0.26341 0.26687 0.27612 0.31441 0.31880 0.33817 0.34449 0.35450 0.36665 0.36968 0.38096 0.38717 0.39747 0.40898 0.41885 0.42466 0.45899 0.46925 0.49012 0.49638 0.54036 0.57149 0.57705 0.58277 0.60343 0.60699 0.62116 0.63901 0.67994 0.68304 0.69701 0.71580 0.74792 0.76817 0.77168 0.80265 0.81198 0.81490 0.82652 0.86768 0.89552 0.91792 0.92593 0.96076 0.96266 0.98795 1.01148 1.04088 1.07407 1.08692 1.12949 1.14116 1.17440 1.21511 1.26803 1.37439 1.42803 1.53833 1.56250 1.70454 5.07005 5.10636 5.13206 7.37034 22.22714 22.45772 22.52002 22.53649 22.54136 22.63620 22.65290 22.74784 41.41209 41.43100 41.45425 41.52906 191.61215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O C C C C C C C C H H H H H H H H 0.918074 -0.535266 -0.561461 -0.421678 -0.251521 -0.245516 0.331999 -0.240710 -0.740592 -0.306030 -0.214715 -0.211481 0.130992 0.317052 0.317836 0.287155 0.258791 0.280264 0.249121 0.244300 0.393387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O C C C C C C C C 0.918074 -0.535266 -0.561461 -0.028292 -0.251521 -0.245516 0.331999 0.076342 0.123190 -0.025766 0.034405 0.032819 0.130992 0.00000 1.97203797e+00 4.76298072e-02 1.53004776e+00 1.49899371e+02 -8.80865992e+00 1.44059101e+02 -6.11354976e+00 -2.71996393e+00 7.34232404e+01 -13.7532 -9.0830 -2.3792 -0.0028 -0.0026 -0.0011 44.6733 78.9542 111.3043 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 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