Gaussian 09 GINC-KIMIK2028 CBGUSER 000287547 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.2378 0 1 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29748.inp" -scrdir="/scratch/" chk=000287547.chk nprocshared=4 mem=7GB #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 000287547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 R15 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 4 5 4 6 5 6 7 8 9 10 11 12 13 14 15 1.8183 1.8048 1.8183 1.8048 1.8051 1.8051 1.5047 1.1243 1.1129 1.1046 1.1046 1.1129 1.1017 1.1017 1.0976 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 4 4 5 1 1 1 2 2 7 1 1 1 3 3 9 2 2 2 3 3 11 4 4 4 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 6 2 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 104.3936 104.3935 102.3577 112.0981 111.9068 104.6858 111.9067 104.6858 111.0861 112.654 106.7956 111.4748 107.0518 111.5782 106.8935 112.654 111.4749 106.7956 111.5782 107.0517 106.8936 111.5705 111.5705 113.4937 106.5986 106.5919 106.5918 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 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 2 7 8 3 9 10 1 7 8 3 11 12 1 9 10 2 11 12 13 14 15 13 14 15 13 14 15 60.9461 -65.73 173.8551 -63.9911 178.7582 62.3393 -60.9462 65.73 -173.8552 63.9913 -62.3391 -178.7581 65.0996 -177.8015 -61.1753 -65.0997 61.1752 177.8014 -176.1686 -57.0512 63.3901 57.0516 176.1689 -63.3898 -59.5585 59.5589 -179.9998 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 79 100 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= 2485 NPrTT= 11194 LenC2= 2359 LenP2D= 7618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00704 0.01080 0.01190 0.01929 0.05334 0.05665 0.05890 0.06139 0.06238 0.06754 0.07672 0.08959 0.09531 0.11486 0.11680 0.12514 0.12644 0.13932 0.15551 0.16000 0.16055 0.16914 0.20575 0.20632 0.22934 0.24297 0.24825 0.25285 0.25581 0.25656 0.30548 0.31512 0.32292 0.32497 0.33175 0.33245 0.33496 0.33634 0.34221 RFO step: Lambda=-4.84676789D-07. 1 2 3 0.00192466 0.00000144 0.00000000 0.00000109 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.59652 3.55349 3.59652 3.55350 3.55717 3.55717 2.90083 2.08482 2.07849 2.08065 2.08065 2.07849 2.08744 2.08744 2.08630 1.74834 1.74834 1.69215 1.97900 1.97526 1.79291 1.97526 1.79291 1.92978 2.02259 1.84146 1.92052 1.85639 1.90709 1.91167 2.02259 1.92052 1.84146 1.90709 1.85639 1.91167 1.91964 1.91965 1.96347 1.89883 1.88030 1.88030 1.10237 -1.17802 3.02405 -1.17617 3.05864 0.99799 -1.10237 1.17802 -3.02405 1.17617 -0.99799 -3.05864 1.17407 -3.06905 -1.00700 -1.17407 1.00700 3.06906 -3.04599 -0.95495 1.14112 0.95494 3.04598 -1.14113 -1.04553 1.04552 3.14159 -0.00005 -0.00013 -0.00005 -0.00013 0.00001 0.00001 -0.00019 -0.00009 0.00004 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00000 0.00009 0.00009 0.00006 -0.00008 0.00006 0.00001 0.00006 0.00001 -0.00008 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00008 0.00008 0.00000 -0.00008 -0.00004 -0.00004 -0.00001 -0.00009 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00009 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00009 -0.00005 -0.00025 -0.00025 0.00030 -0.00005 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00015 0.00015 -0.00008 0.00040 0.00012 -0.00008 0.00012 -0.00008 -0.00057 0.00017 0.00017 -0.00006 -0.00021 0.00018 -0.00029 0.00017 -0.00006 0.00017 0.00018 -0.00021 -0.00029 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00090 -0.00156 -0.00088 0.00031 0.00036 0.00063 0.00090 0.00156 0.00088 -0.00031 -0.00063 -0.00036 0.00018 0.00035 -0.00001 -0.00018 0.00001 -0.00035 0.00041 0.00039 0.00040 -0.00039 -0.00041 -0.00040 0.00001 -0.00001 0.00000 -0.00047 -0.00056 -0.00047 -0.00056 0.00011 0.00011 -0.00101 -0.00016 0.00012 -0.00007 -0.00007 0.00012 0.00010 0.00010 0.00001 0.00074 0.00074 0.00053 -0.00009 0.00028 -0.00035 0.00028 -0.00035 0.00011 -0.00026 -0.00033 0.00038 0.00021 -0.00020 0.00023 -0.00026 0.00038 -0.00033 -0.00020 0.00021 0.00023 0.00047 0.00047 -0.00010 -0.00043 -0.00023 -0.00023 -0.00063 -0.00120 -0.00126 0.00057 0.00069 0.00041 0.00063 0.00120 0.00126 -0.00057 -0.00041 -0.00069 -0.00047 -0.00090 -0.00062 0.00047 0.00062 0.00090 0.00016 0.00022 0.00019 -0.00022 -0.00017 -0.00019 -0.00003 0.00003 0.00000 -0.00038 -0.00062 -0.00038 -0.00062 -0.00014 -0.00014 -0.00072 -0.00021 0.00016 -0.00006 -0.00006 0.00016 0.00011 0.00011 0.00003 0.00089 0.00089 0.00045 0.00031 0.00039 -0.00043 0.00039 -0.00043 -0.00046 -0.00009 -0.00016 0.00032 0.00000 -0.00002 -0.00006 -0.00009 0.00032 -0.00016 -0.00002 0.00000 -0.00006 0.00046 0.00046 -0.00008 -0.00044 -0.00022 -0.00022 -0.00153 -0.00276 -0.00214 0.00088 0.00104 0.00104 0.00153 0.00276 0.00214 -0.00088 -0.00104 -0.00104 -0.00029 -0.00054 -0.00062 0.00029 0.00062 0.00054 0.00058 0.00061 0.00059 -0.00061 -0.00058 -0.00059 -0.00002 0.00002 0.00000 3.59614 3.55288 3.59614 3.55288 3.55703 3.55703 2.90011 2.08461 2.07865 2.08059 2.08059 2.07865 2.08756 2.08756 2.08633 1.74923 1.74923 1.69261 1.97931 1.97565 1.79248 1.97565 1.79248 1.92932 2.02250 1.84130 1.92084 1.85639 1.90707 1.91161 2.02250 1.92084 1.84130 1.90707 1.85639 1.91161 1.92011 1.92011 1.96339 1.89838 1.88007 1.88007 1.10084 -1.18078 3.02192 -1.17529 3.05968 0.99903 -1.10084 1.18078 -3.02192 1.17529 -0.99904 -3.05968 1.17379 -3.06960 -1.00762 -1.17378 1.00763 3.06960 -3.04542 -0.95434 1.14172 0.95432 3.04540 -1.14173 -1.04555 1.04553 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000053 0.006790 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.983559e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 4 5 4 6 5 6 7 8 9 10 11 12 13 14 15 1.9032 1.8804 1.9032 1.8804 1.8824 1.8824 1.5351 1.1032 1.0999 1.101 1.101 1.0999 1.1046 1.1046 1.104 -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 = -0.0002|-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 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 4 4 5 1 1 1 2 2 7 1 1 1 3 3 9 2 2 2 3 3 11 4 4 4 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 6 2 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 100.1726 100.1727 96.9533 113.3883 113.1742 102.7261 113.1741 102.7261 110.5682 115.8859 105.5082 110.0378 106.3634 109.2683 109.5305 115.8859 110.0379 105.5081 109.2683 106.3634 109.5304 109.9875 109.9876 112.4983 108.7947 107.733 107.733 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-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 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 7 7 7 7 7 2 7 8 3 9 10 1 7 8 3 11 12 1 9 10 2 11 12 13 14 15 13 14 15 13 14 63.1611 -67.4955 173.2654 -67.3897 175.2469 57.1805 -63.1611 67.4956 -173.2653 67.3895 -57.1807 -175.2471 67.2695 -175.8438 -57.6966 -67.2693 57.6969 175.8441 -174.5225 -54.7144 65.3815 54.7138 174.5219 -65.3822 -59.9043 59.9038 -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 = 0.0001|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.016700 0.000000 3.004213 3.004211 0.000000 1.818349 1.818349 3.466782 0.000000 1.804781 3.426729 1.805116 2.862722 0.000000 3.426729 1.804780 1.805117 2.862720 2.812755 0.000000 2.759002 2.759002 4.129260 1.504685 3.316379 3.316376 0.000000 2.367887 2.367888 4.421645 1.124262 3.812068 3.812067 2.178362 0.000000 2.378368 4.438167 2.382277 3.825900 1.112926 3.785509 4.310051 4.659861 0.000000 2.436627 3.802481 2.438303 3.091874 1.104634 3.027508 3.008932 4.123808 1.781381 0.000000 3.802478 2.436627 2.438304 3.091871 3.027507 1.104634 3.008927 4.123806 4.039931 2.824841 0.000000 4.438168 2.378368 2.382277 3.825900 3.785509 1.112927 4.310049 4.659861 4.654323 4.039932 1.781382 0.000000 3.747452 2.951968 4.868124 2.167182 4.317700 3.697771 1.101687 2.533078 5.354477 3.990807 3.306986 4.521957 0.000000 2.951967 3.747453 4.868121 2.167183 3.697770 4.317694 1.101687 2.533081 4.521956 3.306985 3.990799 5.354473 1.766596 0.000000 3.034139 3.034136 3.694316 2.187601 2.944442 2.944436 1.097607 3.119711 3.946519 2.356213 2.356204 3.946512 1.763249 1.763248 0.000000 1.8821283 1.5655555 1.0679655 -9.95467 -9.90440 -7.68977 -7.68685 -7.68682 -5.71284 -5.70997 -5.70997 -5.70800 -5.70498 -5.70498 -5.69799 -5.69509 -5.69509 -0.81050 -0.74543 -0.73037 -0.64961 -0.59727 -0.58141 -0.50399 -0.45065 -0.42457 -0.41087 -0.40269 -0.38897 -0.37055 -0.35196 -0.34834 -0.32971 -0.28077 -0.26842 -0.21354 -0.19279 -0.18969 -0.00910 -0.00456 0.03190 0.03434 0.04115 0.07532 0.07754 0.08961 0.12438 0.13142 0.13356 0.15979 0.16881 0.18487 0.19908 0.24455 0.25677 0.26018 0.26310 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0.00000 -0.07982 -0.45188 0.00000 0.18242 0.00008 0.00000 -0.24835 -0.60436 0.00000 -1.38617 -0.00001 0.07517 -0.90088 0.00002 1.32982 0.59971 -0.00001 -0.00001 2.08278 -0.92623 0.00824 -0.05389 0.00000 0.02928 0.00000 -0.00985 0.00000 0.00000 0.06576 0.03842 0.05596 0.00000 -0.07459 0.09511 0.00000 -0.12279 0.00730 0.01006 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74103 1.22738 0.97710 1.00882 1.07285 0.82361 1.79599 1.79769 1.80366 0.21112 0.21147 0.21014 0.67131 0.68537 0.76779 0.44134 0.53686 0.68244 0.74103 1.22738 0.97710 1.00882 1.07285 0.82361 1.79599 1.79770 1.80366 0.21112 0.21147 0.21014 0.67129 0.68539 0.76779 0.44129 0.53691 0.68244 0.74103 1.22738 0.97702 1.00906 1.07544 0.82171 1.79701 1.78898 1.81125 0.21166 0.21217 0.20881 0.67568 0.58208 0.86594 0.54820 0.23292 0.88703 1.17433 0.81412 0.70363 0.85224 0.88159 0.81540 0.93173 0.26790 0.12024 0.22343 1.17423 0.81424 0.70775 0.89964 0.86712 0.90091 0.92970 0.18659 0.21450 0.25191 1.17423 0.81424 0.70775 0.89964 0.86713 0.90090 0.92970 0.18661 0.21449 0.25191 1.17422 0.81436 0.72451 0.63959 0.91410 0.94094 0.86687 0.19335 0.24967 0.08681 0.49864 0.16318 0.49867 0.18218 0.50479 0.19873 0.50479 0.19873 0.49867 0.18218 0.50870 0.24579 0.50870 0.24579 0.51368 0.25924 1.1105 0.0000 -2.6481 2.8716 -64.9963 -65.0663 -66.9890 0.0000 1.2402 0.0001 0.6876 0.6176 -1.3051 0.0000 1.2402 0.0001 41.5263 -0.0026 -21.4440 -13.1474 0.0042 -0.4580 12.1987 0.0008 -11.8774 0.0009 -795.5994 -613.1602 -258.7290 -0.0100 -13.5946 -0.0015 0.0001 -6.5478 0.0012 -211.7877 -173.2527 -151.5957 0.0002 -6.2620 -0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.181194 0.000000 3.189051 3.189051 0.000000 1.903195 1.903195 3.628978 0.000000 1.880428 3.535896 1.882374 2.902121 0.000000 3.535898 1.880430 1.882374 2.902124 2.818612 0.000000 2.877139 2.877138 4.325095 1.535054 3.388194 3.388198 0.000000 2.400910 2.400909 4.557237 1.103239 3.831715 3.831717 2.182539 0.000000 2.419045 4.553445 2.433039 3.859131 1.099891 3.794158 4.350751 4.682450 0.000000 2.483363 3.810726 2.474562 3.034234 1.101031 2.935064 2.983828 4.056501 1.797702 0.000000 3.810734 2.483366 2.474561 3.034242 2.935066 1.101031 2.983837 4.056508 3.939244 2.626235 0.000000 4.553447 2.419045 2.433039 3.859133 3.794159 1.099891 4.350755 4.682450 4.678146 3.939244 1.797701 0.000000 3.852127 3.020682 5.048668 2.176188 4.381066 3.759084 1.104627 2.521947 5.391446 3.960851 3.312237 4.545812 0.000000 3.020690 3.852126 5.048676 2.176189 3.759091 4.381074 1.104627 2.521945 4.545819 3.312240 3.960864 5.391453 1.796286 0.000000 3.152739 3.152743 3.873321 2.207320 3.005713 3.005722 1.104024 3.116724 3.968092 2.322542 2.322557 3.968103 1.783806 1.783806 0.000000 1.7445327 1.4343789 0.9836268 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= 108 108 108 108 108 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 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= 2485 NPrTT= 11194 LenC2= 2343 LenP2D= 7521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1350.80030225778 -1350.83079177058 -0.030489512796 -1350.90308121902 -0.072289448441 -1350.91479010047 -0.011708881454 -1350.91808982110 -0.003299720627 -1350.91814683930 -0.000057018199 -1350.91815801093 -0.000011171634 -1350.91815858027 -0.000000569343 -1350.91850925878 -0.000350678501 -1350.91850962949 -0.000000370711 -1350.91850962117 0.000000008315 -1350.91850965341 -0.000000032237 -1350.91850965457 -0.000000001163 -1350.91850965468 -0.000000000107 -1350.91850965468 -0.000000000006 -1350.91850965468 0.000000000006 -1350.91850965 16 1.347567070014e+03 -4.322392102405e+03 1.063909222729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36921770e-01 1.95763947e-05 -1.04185104e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 6 6 6 6 1 1 1 1 1 1 1 1 0.015196409 -0.045588351 0.031644796 0.015191369 0.045590513 0.031644313 -0.055769637 -0.000003228 0.003270636 0.015890994 0.000001007 -0.000842275 -0.000856487 -0.013464461 -0.021982821 -0.000859294 0.013464084 -0.021983012 0.017190917 0.000001026 -0.016211440 -0.010479935 -0.000000720 -0.008790814 0.004594633 0.007221655 0.001135869 -0.000608116 0.001056019 0.000341343 -0.000607938 -0.001055906 0.000341451 0.004595830 -0.007221393 0.001135828 0.000645483 0.003178648 0.001138107 0.000646034 -0.003178593 0.001138209 -0.004770261 -0.000000298 -0.001980189 0.055769637 0.016515348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1350.93766128453 -1350.93768673716 -0.000025452631 -1350.93768580843 0.000000928729 -1350.93768759646 -0.000001788024 -1350.93770016143 -0.000012564974 -1350.93770045182 -0.000000290387 -1350.93770041526 0.000000036560 -1350.93770050873 -0.000000093471 -1350.93770050987 -0.000000001138 -1350.93770051007 -0.000000000206 -1350.93770051007 0.000000000009 -1350.93770051 11 1.346877712019e+03 -4.281380438546e+03 1.043885320466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -88.090824 -88.089322 -88.089320 -9.970927 -9.958174 -9.958161 -9.909460 -7.691586 -7.690106 -7.690073 -5.714577 -5.713217 -5.713216 -5.710849 -5.709250 -5.709249 -5.700244 -5.698777 -5.698775 -0.778254 -0.724644 -0.708215 -0.643218 -0.588615 -0.574133 -0.503564 -0.442870 -0.414780 -0.395221 -0.394849 -0.376836 -0.358412 -0.347559 -0.343916 -0.321476 -0.288965 -0.275182 -0.212621 -0.197899 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1S|2S|14 H 1S|2S|15 H 1S|2S 0.74108 1.22731 0.97814 1.00839 1.08027 0.84639 1.79473 1.79622 1.80347 0.21168 0.21194 0.21045 0.64942 0.66249 0.76054 0.47636 0.55291 0.72349 0.74108 1.22731 0.97814 1.00839 1.08027 0.84639 1.79473 1.79622 1.80347 0.21168 0.21194 0.21045 0.64940 0.66251 0.76054 0.47632 0.55295 0.72350 0.74108 1.22731 0.97804 1.00861 1.08172 0.84670 1.79466 1.78852 1.81126 0.21220 0.21259 0.20920 0.64250 0.57005 0.86073 0.53063 0.30109 0.91769 1.17451 0.81410 0.70649 0.85575 0.86115 0.76674 0.91675 0.24426 0.15223 0.19303 1.17438 0.81422 0.70934 0.89465 0.83743 0.88729 0.90110 0.18780 0.22550 0.23433 1.17438 0.81422 0.70934 0.89465 0.83744 0.88727 0.90110 0.18782 0.22549 0.23433 1.17426 0.81438 0.72596 0.65140 0.90776 0.93761 0.85772 0.19414 0.23292 0.09371 0.50874 0.17316 0.50581 0.19062 0.50638 0.20232 0.50638 0.20232 0.50581 0.19062 0.50686 0.25101 0.50686 0.25101 0.51124 0.26881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S C C C C H H H H H H H H 0.264716 0.264715 0.265424 -0.685001 -0.866037 -0.866036 -0.589850 0.318106 0.303573 0.291300 0.291301 0.303573 0.242130 0.242130 0.219955 0.00000 4.80261524e-01 2.16708395e-05 -1.02869899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2207 0.0001 -2.6147 2.8856 -64.7085 -65.0080 -67.2045 0.0000 1.2567 0.0001 0.9318 0.6323 -1.5641 0.0000 1.2567 0.0001 45.3594 -0.0021 -26.4651 -10.4428 0.0041 -2.5890 13.7708 0.0009 -12.2698 0.0008 -854.4091 -650.7803 -275.2057 -0.0106 -13.6399 -0.0021 0.0005 -5.7445 0.0013 -228.2185 -187.8524 -160.2578 0.0002 -5.3289 -0.0016 0 -1350.9377005 8.58E-9 8.201E-5 0.6927873,0.4700985,-1.1628858,0.0000141,0.9343188,0.000046 C01 [X(C4H8S3)] 0.4802615 0.0000217 -1.028699 @ -0.000092700 0.000091517 -0.000114339 -0.000092610 -0.000091585 -0.000114295 0.000021742 0.000000015 -0.000048533 -0.000015159 0.000000058 -0.000112491 0.000129239 -0.000020315 0.000058099 0.000129092 0.000020318 0.000058085 -0.000049294 -0.000000001 0.000397767 -0.000083961 -0.000000042 -0.000041010 -0.000033137 -0.000032915 -0.000022139 -0.000019569 -0.000014068 0.000003230 -0.000019566 0.000014093 0.000003268 -0.000033139 0.000032885 -0.000022115 0.000060986 0.000005492 -0.000023841 0.000060988 -0.000005455 -0.000023854 0.000037088 0.000000001 0.000002166 144.2378 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287547 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.2378 0 1 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30107.inp" -scrdir="/scratch/" chk=000287547-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 000287547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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| 0.000319 0.000078 0.009815 0.003487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784023e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.6796684230 110 236 110 40 40 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 0 144.2378 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.181195 0.000000 3.189052 3.189052 0.000000 1.903194 1.903195 3.628978 0.000000 1.880429 3.535896 1.882374 2.902120 0.000000 3.535899 1.880430 1.882373 2.902124 2.818612 0.000000 2.877139 2.877137 4.325095 1.535054 3.388195 3.388197 0.000000 2.400909 2.400909 4.557237 1.103239 3.831715 3.831717 2.182539 0.000000 2.419045 4.553446 2.433039 3.859130 1.099890 3.794158 4.350751 4.682449 0.000000 2.483364 3.810727 2.474562 3.034234 1.101032 2.935064 2.983829 4.056501 1.797702 0.000000 3.810734 2.483366 2.474561 3.034242 2.935067 1.101031 2.983837 4.056508 3.939244 2.626235 0.000000 4.553447 2.419045 2.433038 3.859133 3.794159 1.099891 4.350755 4.682450 4.678146 3.939244 1.797702 0.000000 3.852127 3.020682 5.048668 2.176189 4.381066 3.759084 1.104626 2.521947 5.391445 3.960851 3.312237 4.545813 0.000000 3.020691 3.852127 5.048677 2.176190 3.759092 4.381074 1.104627 2.521945 4.545819 3.312241 3.960865 5.391454 1.796286 0.000000 3.152739 3.152744 3.873321 2.207321 3.005714 3.005722 1.104024 3.116725 3.968091 2.322542 2.322558 3.968104 1.783806 1.783806 0.000000 C4H8S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:7,5,6,4,3,1,2/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 1.7445324 1.4343787 0.9836266 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= 2485 NPrTT= 11194 LenC2= 2343 LenP2D= 7521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1350.81883218629 -1350.83873624255 -0.019904056264 -1350.91506310897 -0.076326866415 -1350.93086706521 -0.015803956239 -1350.93758559906 -0.006718533849 -1350.93766578371 -0.000080184656 -1350.93769364554 -0.000027861825 -1350.93769438171 -0.000000736171 -1350.93763493312 0.000059448590 -1350.93763527683 -0.000000343716 -1350.93763523333 0.000000043508 -1350.93763532218 -0.000000088851 -1350.93763532326 -0.000000001077 -1350.93763532346 -0.000000000203 -1350.93763532347 -0.000000000011 -1350.93763532348 -0.000000000010 -1350.93763532 16 1.346878013872e+03 -4.281380762708e+03 1.043885445089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19627137. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19611162. 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= 6105 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= 5.83D-15 2.08D-09 XBig12= 1.62D+02 4.38D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.83D-15 2.08D-09 XBig12= 2.86D+01 1.24D+00. 45 vectors produced by pass 2 Test12= 5.83D-15 2.08D-09 XBig12= 6.34D-01 1.27D-01. 45 vectors produced by pass 3 Test12= 5.83D-15 2.08D-09 XBig12= 4.21D-04 3.90D-03. 29 vectors produced by pass 4 Test12= 5.83D-15 2.08D-09 XBig12= 2.60D-08 3.05D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 2.08D-09 XBig12= 3.99D-12 2.88D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 2.08D-09 XBig12= 7.83D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 213 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.646 0.000 98.093 3.803 0.000 65.432 196.052 0.000 195.565 18.398 0.000 113.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT281.700S 2018-04-15T09:26:22.000+02:00 -88.09081 -88.08932 -88.08932 -9.97092 -9.95816 -9.95815 -9.90946 -7.69158 -7.69011 -7.69007 -5.71457 -5.71322 -5.71322 -5.71084 -5.70925 -5.70925 -5.70023 -5.69878 -5.69878 -0.77825 -0.72464 -0.70821 -0.64322 -0.58861 -0.57413 -0.50356 -0.44286 -0.41478 -0.39522 -0.39485 -0.37684 -0.35841 -0.34755 -0.34392 -0.32148 -0.28896 -0.27518 -0.21262 -0.19790 -0.19416 -0.03260 -0.03092 0.01430 0.01713 0.02155 0.04379 0.06962 0.09910 0.12377 0.12842 0.13526 0.16701 0.16806 0.18626 0.19706 0.24726 0.25612 0.26782 0.26971 0.28559 0.31132 0.32834 0.33625 0.34250 0.39889 0.39920 0.41872 0.48041 0.51209 0.52529 0.53787 0.57164 0.60101 0.61927 0.63495 0.63939 0.65740 0.81528 0.82280 0.86293 0.90455 0.96539 0.97677 1.00418 1.06112 1.06146 1.08962 1.11204 1.18629 1.19202 1.21473 5.11117 5.13024 5.13963 5.14065 5.14233 5.14631 5.17366 5.20988 5.21163 7.20329 7.43986 7.44704 22.46470 22.51603 22.54603 22.60639 191.41412 191.67914 191.68702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S C C C C H H H H H H H H 0.264687 0.264686 0.265433 -0.684912 -0.865977 -0.865977 -0.589854 0.318088 0.303554 0.291268 0.291268 0.303554 0.242124 0.242124 0.219934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S S C C C C 0.264687 0.264686 0.265433 -0.366823 -0.271156 -0.271155 0.114328 0.00000 -4.28727492e-01 1.03217022e-06 1.05125931e+00 1.02646498e+02 3.57674600e-05 9.80930115e+01 3.80326061e+00 -8.94655197e-06 6.54323069e+01 -24.5006 -21.4241 -11.4948 -0.0009 0.0022 0.0027 94.2550 169.8052 204.5877 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 94.1751 169.7656 204.5221 229.9815 263.1165 264.9106 311.3921 354.0565 434.0402 567.6878 596.3018 606.4542 617.3756 648.6674 666.3546 781.9426 864.8029 984.5828 1045.1779 1061.8299 1128.2713 1181.6630 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