Gaussian 09 GINC-KIMIK2024 CBGUSER 000160765 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.1066 0 1 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7814.inp" -scrdir="/scratch/" chk=000160765.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 4 5 6 7 7 7 8 9 10 11 12 13 14 15 1.8081 1.8081 1.8083 1.2632 1.2633 1.5206 1.0955 1.0944 1.0928 1.0928 1.0928 1.093 1.0927 1.0927 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 4 4 5 1 1 1 7 7 8 1 1 1 10 10 11 1 1 1 13 13 14 2 2 3 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 4 4 96.539 96.5435 96.5448 110.1325 108.0135 110.8303 108.2137 111.6421 107.876 108.7881 111.3146 108.8102 109.4057 109.0257 109.4599 108.6466 111.5602 108.9779 109.2622 108.8592 109.4892 129.7303 115.122 115.1447 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 2 3 2 3 2 3 -179.998 -62.0111 55.963 82.6118 -159.4014 -41.4272 72.5757 -48.0521 -168.7619 169.9648 49.3369 -71.3728 169.1516 48.6414 -72.3714 71.7665 -48.7437 -169.7565 59.9946 -120.5796 -57.8687 121.5571 -176.4376 2.9882 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 72 100 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= 1953 NPrTT= 9486 LenC2= 1896 LenP2D= 6692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.01D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00195 0.00260 0.00531 0.04185 0.05485 0.05959 0.06249 0.06683 0.07412 0.07422 0.07637 0.08458 0.09636 0.11293 0.13090 0.14434 0.15883 0.16008 0.16056 0.16203 0.16516 0.17899 0.22709 0.24478 0.25214 0.26366 0.28765 0.34120 0.34351 0.34386 0.34499 0.34531 0.34580 0.34663 0.34767 0.41635 0.71759 0.78997 RFO step: Lambda=-2.51407862D-08. 1 2 0.00074903 0.00000028 0.00000043 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.74080 3.59900 3.56788 2.44079 2.42424 2.96025 2.08358 2.08693 2.07743 2.07906 2.07880 2.07761 2.08029 2.08256 1.80602 1.75408 1.74833 1.89833 1.81507 1.86028 1.95513 1.98052 1.94376 1.86784 1.91321 1.88242 1.93612 1.92434 1.93777 1.87332 1.90782 1.79349 1.95417 1.96963 1.95576 2.32461 2.04830 1.91026 2.87823 -1.31887 0.73677 1.07625 -3.12084 -1.06521 1.26970 -0.83135 -2.94316 3.07609 0.97504 -1.13677 3.13054 1.00754 -1.07229 1.28212 -0.84088 -2.92071 -0.03651 3.11123 -2.03299 1.11475 2.03068 -1.10476 0.00003 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00041 0.00014 -0.00020 0.00003 -0.00002 -0.00008 -0.00005 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00013 -0.00008 -0.00022 -0.00019 0.00023 0.00005 0.00022 -0.00034 0.00007 0.00005 -0.00005 -0.00007 -0.00001 -0.00001 0.00009 0.00011 -0.00002 0.00015 -0.00012 0.00008 -0.00017 -0.00010 -0.00026 0.00037 0.00026 0.00054 0.00074 0.00055 0.00083 0.00104 -0.00069 -0.00067 -0.00071 -0.00087 -0.00086 -0.00089 -0.00065 -0.00056 -0.00044 -0.00044 -0.00035 -0.00023 0.00056 0.00026 0.00028 -0.00002 0.00029 -0.00001 0.00018 0.00004 -0.00007 -0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00009 -0.00005 -0.00001 -0.00009 -0.00002 -0.00004 0.00007 0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00005 0.00001 0.00006 -0.00002 -0.00004 -0.00005 0.00004 0.00007 -0.00011 0.00026 0.00028 0.00027 0.00030 0.00032 0.00031 0.00003 0.00006 0.00004 -0.00004 -0.00001 -0.00003 -0.00012 -0.00013 -0.00012 -0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00006 0.00009 -0.00007 -0.00004 -0.00023 0.00018 -0.00027 0.00001 -0.00002 -0.00013 -0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00008 -0.00022 -0.00013 -0.00023 -0.00028 0.00020 0.00001 0.00028 -0.00029 0.00009 0.00005 -0.00008 -0.00004 -0.00002 -0.00001 0.00010 0.00016 0.00000 0.00022 -0.00014 0.00004 -0.00022 -0.00006 -0.00020 0.00026 0.00051 0.00081 0.00101 0.00084 0.00115 0.00135 -0.00066 -0.00061 -0.00066 -0.00091 -0.00087 -0.00092 -0.00077 -0.00069 -0.00056 -0.00046 -0.00038 -0.00024 0.00057 0.00030 0.00034 0.00007 0.00022 -0.00005 3.74057 3.59917 3.56761 2.44080 2.42422 2.96012 2.08353 2.08694 2.07743 2.07904 2.07879 2.07763 2.08030 2.08248 1.80580 1.75395 1.74810 1.89805 1.81527 1.86030 1.95541 1.98023 1.94385 1.86789 1.91313 1.88238 1.93610 1.92433 1.93787 1.87348 1.90782 1.79370 1.95403 1.96967 1.95555 2.32455 2.04810 1.91051 2.87874 -1.31805 0.73778 1.07710 -3.11970 -1.06386 1.26905 -0.83197 -2.94382 3.07518 0.97417 -1.13769 3.12977 1.00685 -1.07285 1.28166 -0.84126 -2.92095 -0.03594 3.11153 -2.03265 1.11482 2.03090 -1.10482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.002820 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.901283e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 4 5 6 7 7 7 8 9 10 11 12 13 14 15 1.9795 1.9045 1.888 1.2916 1.2829 1.5665 1.1026 1.1044 1.0993 1.1002 1.1001 1.0994 1.1008 1.102 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 1 1 1 7 7 8 1 1 1 10 10 11 1 1 1 13 13 14 2 2 3 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 4 4 103.4773 100.5016 100.172 108.7663 103.9956 106.5864 112.0205 113.4754 111.3691 107.0196 109.6189 107.8549 110.9316 110.2567 111.0262 107.3333 109.3103 102.7592 111.9656 112.8515 112.057 133.1902 117.3588 109.4497 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 2 3 2 3 2 164.9102 -75.5655 42.2136 61.6647 -178.811 -61.0319 72.7485 -47.633 -168.6307 176.2469 55.8654 -65.1323 179.3667 57.7278 -61.4377 73.4598 -48.179 -167.3445 -2.0918 178.2605 -116.4818 63.8706 116.3494 -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 0 112.1066 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.070184 0.000000 3.653151 2.287221 0.000000 1.808077 2.353436 2.353815 0.000000 1.808106 4.599511 4.908811 2.698699 0.000000 1.808286 4.007159 3.683685 2.698927 2.698976 0.000000 2.733842 1.263172 1.263278 1.520579 4.102734 3.323406 0.000000 2.386285 2.623246 3.065146 1.095512 2.844496 3.654173 2.133927 0.000000 2.423697 3.274041 2.464873 1.094444 2.826910 2.700745 2.176580 1.770317 0.000000 2.395058 4.716554 5.310409 2.963438 1.092828 3.681991 4.376104 2.686279 3.242638 0.000000 2.428998 4.979827 4.796589 2.762679 1.092841 2.774062 4.227257 2.990758 2.454670 1.783870 0.000000 2.395337 5.400919 5.779239 3.679883 1.092795 2.951434 4.985756 3.898907 3.802037 1.779634 1.784441 0.000000 2.393396 4.885999 4.746187 3.679767 2.953444 1.092979 4.343720 4.541949 3.708021 3.991760 3.149486 2.787175 0.000000 2.432311 4.509067 3.700827 2.771904 2.772837 1.092710 3.574803 3.701267 2.334038 3.770646 2.407556 3.140363 1.782303 0.000000 2.397748 3.689121 3.213705 2.964061 3.682871 1.092748 3.054839 4.018868 3.053170 4.581782 3.769722 3.991749 1.777873 1.784616 0.000000 4.0267322 1.3557659 1.2498073 -9.95270 -9.94746 -7.83307 -5.85272 -5.85135 -5.84488 -0.91889 -0.87954 -0.83067 -0.72388 -0.70473 -0.61978 -0.49532 -0.48822 -0.48569 -0.44495 -0.43593 -0.42388 -0.40729 -0.39551 -0.35254 -0.32968 -0.30201 -0.28901 -0.16684 -0.15550 -0.14077 -0.06283 -0.05430 -0.02767 0.03576 0.05861 0.07660 0.08541 0.09948 0.10125 0.12645 0.15047 0.16315 0.18392 0.19768 0.20275 0.22111 0.23218 0.25548 0.25802 0.28676 0.31251 0.34423 0.37044 0.38725 0.44373 0.45320 0.47672 0.52927 0.57318 0.59673 0.65541 0.68333 0.75453 0.76700 0.77255 0.84303 0.86234 0.87196 0.88808 0.92098 0.94901 0.97861 1.00836 1.03338 1.06611 1.09339 1.10925 1.13703 1.17964 1.64355 1.72795 5.02685 5.08624 5.11235 7.41487 22.42146 22.49033 22.52044 22.59253 41.57620 41.62731 191.68490 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 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 -88.23066 -18.67155 -18.66782 -9.98538 -9.97846 -9.95270 -9.94746 -7.83307 -5.85272 -5.85135 -5.84488 -0.91889 -0.87954 -0.83067 -0.72388 -0.70473 -0.61978 -0.49532 -0.48822 -0.48569 -0.44495 -0.43593 -0.42388 -0.40729 -0.39551 -0.35254 -0.32968 -0.30201 -0.28901 -0.16684 -0.15550 -0.14077 -0.06283 -0.05430 -0.02767 0.03576 0.05861 0.07660 0.08541 0.09948 0.10125 0.12645 0.15047 0.16315 0.18392 0.19768 0.20275 0.22111 0.23218 0.25548 0.25802 0.28676 0.31251 0.34423 0.37044 0.38725 0.44373 0.45320 0.47672 0.52927 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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 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 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 0.74110 1.22724 0.97906 1.00475 1.12246 0.79052 1.79498 1.79648 1.80348 0.21015 0.20980 0.20883 0.67112 0.69186 0.77926 0.34760 0.38851 0.59065 1.13248 0.85929 0.96456 0.84843 1.22933 1.11185 1.05286 0.44903 0.36914 0.32448 1.13249 0.85926 0.96676 0.84836 1.20545 1.05020 1.13190 0.41066 0.31801 0.41700 1.17439 0.81384 0.74606 0.76703 0.85524 0.97893 0.84265 0.13281 0.31794 0.14954 1.17417 0.81428 0.72643 0.80286 0.87106 0.97663 0.90636 0.14561 0.24155 0.17156 1.17416 0.81428 0.72805 0.81000 0.98994 0.77783 0.98529 0.23499 0.07919 0.22272 1.17447 0.81412 0.79440 0.15716 0.83286 0.84499 0.83463 0.15868 0.10877 0.16132 0.50649 0.18901 0.50639 0.20164 0.50446 0.19629 0.50505 0.21062 0.50628 0.21775 0.50647 0.22495 0.50480 0.21252 0.49938 0.16172 -12.7516 -0.4680 1.4770 12.8454 -55.1398 -48.7301 -50.3098 1.4600 1.1355 6.6296 -3.7466 2.6632 1.0834 1.4600 1.1355 6.6296 -21.3379 -3.5723 9.1085 -1.9589 3.7935 3.3207 5.5679 -4.1345 2.9733 5.4079 -884.4988 -248.4255 -176.8847 8.8401 2.0394 4.0287 7.5200 -6.4189 -1.1939 -195.6112 -181.1174 -70.9125 19.1715 -2.1525 4.5847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.890386 0.000000 4.053170 2.362640 0.000000 1.979545 2.445777 2.331933 0.000000 1.904507 4.688846 5.365969 3.050088 0.000000 1.888043 2.936284 4.479239 2.974174 2.908937 0.000000 2.892699 1.291610 1.282852 1.566494 4.416345 3.320828 0.000000 2.487971 3.166886 2.685685 1.102581 3.289882 3.907935 2.228176 0.000000 2.527112 3.183307 2.703785 1.104354 3.024388 3.102764 2.247617 1.822810 0.000000 2.461971 5.179403 5.598636 3.291481 1.099329 3.874176 4.762827 3.153820 3.370044 0.000000 2.498925 4.910774 5.284143 3.093971 1.100192 3.027273 4.481043 3.476330 2.671191 1.811938 0.000000 2.474265 5.295105 6.285775 4.007653 1.100055 3.089520 5.238563 4.305375 4.018882 1.804452 1.813566 0.000000 2.451591 3.778340 5.530242 3.951312 3.163492 1.099423 4.329132 4.785450 4.114237 4.162748 3.438788 2.947821 0.000000 2.480157 3.506848 4.557044 3.087956 2.948904 1.100845 3.589159 4.080345 2.813791 3.968339 2.656119 3.226515 1.823736 0.000000 2.387106 2.128078 3.968633 3.025631 3.832885 1.102045 2.817514 4.011123 3.324483 4.691685 3.964927 4.110849 1.834198 1.826891 0.000000 4.0473368 1.2858531 1.0895726 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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= 1953 NPrTT= 9486 LenC2= 1888 LenP2D= 6558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.83D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -704.816661458881 -696.046255665625 8.770405793256 -704.661748321676 -8.615492656051 -705.047768423998 -0.386020102322 -705.161632321962 -0.113863897964 -705.148641387708 0.012990934255 -705.168087863196 -0.019446475488 -705.177765415662 -0.009677552466 -705.177828745720 -0.000063330057 -705.177836711842 -0.000007966122 -705.177838112523 -0.000001400681 -705.177825005848 0.000013106675 -705.177825077346 -0.000000071498 -705.177825058362 0.000000018984 -705.177825080296 -0.000000021934 -705.177825086356 -0.000000006060 -705.177825086484 -0.000000000128 -705.177825086496 -0.000000000012 -705.177825086499 -0.000000000003 -705.177825086 19 7.034077765635e+02 -2.437458394437e+03 6.423692111260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01688446e+00 -1.84139365e-01 5.81106525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.003654258 0.013053359 -0.016197871 0.002139809 0.027109744 -0.031248779 0.012551754 -0.031301967 0.020049638 0.014488642 0.013672190 0.032433236 -0.030605958 0.010730571 0.008472498 -0.004285806 -0.029987592 -0.011889297 0.011747886 -0.004521236 -0.003639581 -0.001857843 0.007334453 -0.002152913 -0.007232011 -0.007375552 0.000943457 0.000303289 0.004446210 0.000263983 0.002587955 -0.003132630 0.003601841 -0.006352752 0.000131301 -0.001426551 -0.003938179 -0.001205008 -0.003967408 0.001678005 0.001345025 0.005598804 0.005120951 -0.000298868 -0.000841057 0.032433236 0.013217457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.210477554714 -705.210494333883 -0.000016779168 -705.210492226602 0.000002107281 -705.210494518482 -0.000002291880 -705.210494642849 -0.000000124367 -705.210494645582 -0.000000002733 -705.210494645900 -0.000000000318 -705.210494645963 -0.000000000063 -705.210494645961 0.000000000002 -705.210494646 9 7.027146651514e+02 -2.412470308791e+03 6.305207097626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -88.201110 -18.702861 -18.699327 -9.980045 -9.979436 -9.961608 -9.959609 -7.799904 -5.820418 -5.818579 -5.812061 -0.924406 -0.850540 -0.816993 -0.696974 -0.679902 -0.603291 -0.468768 -0.458158 -0.452250 -0.435169 -0.427108 -0.420372 -0.384230 -0.379257 -0.353081 -0.325289 -0.310705 -0.306668 -0.189315 -0.177565 -0.175139 -0.059108 -0.056405 -0.049889 0.014175 0.040318 0.085297 0.085856 0.106579 0.109451 0.126675 0.156519 0.170596 0.180256 0.206772 0.214135 0.224813 0.229698 0.249606 0.257253 0.285274 0.294388 0.324859 0.357684 0.375077 0.402248 0.426518 0.471951 0.548401 0.551575 0.587515 0.636315 0.682311 0.737371 0.749929 0.773087 0.813352 0.858832 0.869291 0.889752 0.911977 0.937792 0.989468 1.003873 1.016154 1.077204 1.083878 1.108103 1.169021 1.198288 1.613204 1.713947 5.058740 5.100565 5.151779 7.399348 22.399207 22.471961 22.517925 22.554185 41.545594 41.599211 191.650199 121.096261 29.118151 29.118697 15.958558 15.955927 15.954979 15.955501 18.395952 17.460439 17.462489 17.472058 2.495597 2.773378 1.979050 1.422930 1.482881 1.924278 1.425006 1.080559 1.170095 1.453656 1.020767 1.084953 1.393435 1.481332 2.197503 2.033678 2.123912 1.775641 2.373406 2.304316 2.411945 2.144171 2.162034 2.120141 2.181749 1.229637 0.953332 0.943878 1.113689 1.162819 1.311487 1.408829 1.591002 1.500331 1.587342 1.385620 1.231615 1.434545 1.989941 1.222173 1.619401 1.211028 1.371275 1.192367 1.548922 2.750034 1.944012 2.649132 2.666645 3.252295 2.994600 2.518288 2.576202 2.547419 2.710735 2.931147 2.988905 2.768821 2.903490 2.967734 3.073633 2.706283 2.609585 2.745361 2.566658 2.656222 2.687134 2.657279 2.624272 2.838566 5.026086 5.246425 13.862276 13.859303 13.851866 29.764862 57.409330 57.394536 57.392215 57.382765 105.851484 105.842301 495.317453 7.027146651514D+02 PT753S Tue Sep 5 14:39:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.642161 -0.341448 -0.340092 -0.778420 -0.830500 -0.816447 0.118586 0.304494 0.291964 0.299246 0.284331 0.275965 0.268578 0.282680 0.338903 0.00000 -9.96161 -9.95961 -7.79990 -5.82042 -5.81858 -5.81206 -0.92441 -0.85054 -0.81699 -0.69697 -0.67990 -0.60329 -0.46877 -0.45816 -0.45225 -0.43517 -0.42711 -0.42037 -0.38423 -0.37926 -0.35308 -0.32529 -0.31071 -0.30667 -0.18932 -0.17756 -0.17514 -0.05911 -0.05641 -0.04989 0.01417 0.04032 0.08530 0.08586 0.10658 0.10945 0.12668 0.15652 0.17060 0.18026 0.20677 0.21413 0.22481 0.22970 0.24961 0.25725 0.28527 0.29439 0.32486 0.35768 0.37508 0.40225 0.42652 0.47195 0.54840 0.55158 0.58751 0.63631 0.68231 0.73737 0.74993 0.77309 0.81335 0.85883 0.86929 0.88975 0.91198 0.93779 0.98947 1.00387 1.01615 1.07720 1.08388 1.10810 1.16902 1.19829 1.61320 1.71395 5.05874 5.10056 5.15178 7.39935 22.39921 22.47196 22.51792 22.55418 41.54559 41.59921 191.65020 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 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 -88.20111 -18.70286 -18.69933 -9.98004 -9.97944 -9.96161 -9.95961 -7.79990 -5.82042 -5.81858 -5.81206 -0.92441 -0.85054 -0.81699 -0.69697 -0.67990 -0.60329 -0.46877 -0.45816 -0.45225 -0.43517 -0.42711 -0.42037 -0.38423 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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 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 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 0.74115 1.22718 0.97994 1.00514 1.11096 0.82244 1.79318 1.79728 1.80150 0.21118 0.21050 0.21017 0.63815 0.68989 0.74037 0.41802 0.50955 0.64021 1.13252 0.85926 0.96434 0.86975 1.26751 1.08148 1.02700 0.49387 0.42326 0.26861 1.13258 0.85915 0.97469 0.86879 1.10456 1.11023 1.14084 0.32028 0.43036 0.37066 1.17468 0.81379 0.75609 0.77427 0.74478 0.96136 0.84792 0.14734 0.24800 0.19256 1.17428 0.81435 0.72593 0.81174 0.82920 0.96396 0.89935 0.15912 0.23752 0.18941 1.17431 0.81426 0.73312 0.82337 1.00951 0.72011 0.95857 0.24323 0.09300 0.20895 1.17460 0.81420 0.80136 0.16495 0.83298 0.77410 0.84922 0.10934 0.17345 0.09805 0.50485 0.20376 0.50486 0.22411 0.50355 0.21142 0.50374 0.22244 0.50316 0.21928 0.50477 0.23301 0.50455 0.23894 0.48441 0.15026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.453181 -0.387602 -0.312123 -0.660784 -0.804851 -0.778433 0.207739 0.291386 0.271031 0.285029 0.273813 0.277560 0.262220 0.256505 0.365330 0.00000 -4.38463019e+00 3.36879013e-01 5.69152387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.1446 0.8563 1.4466 11.2707 -55.4879 -45.6795 -52.9217 2.7239 -2.3631 1.3503 -4.1249 5.6836 -1.5587 2.7239 -2.3631 1.3503 -25.6534 5.6102 -1.0575 8.8608 7.4047 -10.2111 -0.5563 -0.2373 1.4040 -5.3783 -995.2088 -200.3137 -243.7148 32.8980 -53.2314 33.4126 -38.0972 -29.6811 -45.6484 -189.1290 -218.0190 -71.8344 -10.1014 -9.9688 19.3566 0 -705.2104946 5.819E-9 2.388E-5 -3.0667567,4.2255985,-1.1588418,2.0251514,-1.7569082,1.0039427 C01 [X(C4H8O2S1)] -4.3846302 0.336879 0.5691524 @ -0.000012892 -0.000040434 -0.000047854 0.000016568 0.000031363 0.000022455 0.000009487 0.000000965 -0.000012499 0.000045437 0.000047472 0.000012217 -0.000006758 -0.000006212 0.000021606 0.000009425 0.000070408 0.000001899 -0.000048120 -0.000067365 -0.000004066 -0.000006561 -0.000015620 0.000002678 0.000010711 -0.000025452 -0.000009731 0.000003581 -0.000000043 0.000010501 0.000009188 0.000005281 -0.000002782 0.000006322 0.000011580 0.000003532 -0.000016959 -0.000001583 -0.000001736 0.000000433 -0.000002836 -0.000009815 -0.000019862 -0.000007524 0.000013593 112.1066 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000160765 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1450.inp" -scrdir="/scratch/" chk=000160765-Freq.chk nprocshared=8 mem=21GB #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 000160765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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| 0.000125 0.000049 0.011277 0.002853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.544291e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.0244403896 94 212 94 32 32 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 0 112.1066 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.890386 0.000000 4.053170 2.362640 0.000000 1.979544 2.445777 2.331933 0.000000 1.904506 4.688846 5.365969 3.050088 0.000000 1.888043 2.936283 4.479240 2.974174 2.908937 0.000000 2.892698 1.291610 1.282853 1.566494 4.416344 3.320828 0.000000 2.487970 3.166886 2.685685 1.102581 3.289882 3.907935 2.228176 0.000000 2.527111 3.183307 2.703785 1.104353 3.024388 3.102764 2.247617 1.822809 0.000000 2.461971 5.179403 5.598636 3.291481 1.099329 3.874176 4.762827 3.153820 3.370044 0.000000 2.498925 4.910774 5.284143 3.093971 1.100192 3.027274 4.481043 3.476330 2.671191 1.811938 0.000000 2.474266 5.295106 6.285776 4.007653 1.100055 3.089521 5.238563 4.305375 4.018882 1.804452 1.813567 0.000000 2.451591 3.778341 5.530242 3.951311 3.163491 1.099423 4.329132 4.785450 4.114237 4.162748 3.438788 2.947821 0.000000 2.480157 3.506848 4.557044 3.087956 2.948904 1.100845 3.589158 4.080345 2.813792 3.968339 2.656120 3.226516 1.823735 0.000000 2.387106 2.128078 3.968634 3.025630 3.832885 1.102045 2.817514 4.011122 3.324483 4.691685 3.964927 4.110850 1.834199 1.826891 0.000000 C4H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,6,4,7,2,3,1/E:(1,2)(5,6)/CRV:4.3,5.1,6.1,7.3/rA:15S3O1O1CCCC3HHHHHHHH/rB:;;s1;s1;s1;s2s3s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 4.0473370 1.2858531 1.0895726 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= 1953 NPrTT= 9486 LenC2= 1888 LenP2D= 6558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.83D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -704.846933839402 -696.278571942235 8.568361897167 -704.539974211016 -8.261402268781 -705.041689021895 -0.501714810879 -705.020641355398 0.021047666497 -705.131156120525 -0.110514765127 -705.203505443559 -0.072349323034 -705.209577867956 -0.006072424397 -705.210485829090 -0.000907961133 -705.210565848544 -0.000080019455 -705.210571117436 -0.000005268891 -705.210571835641 -0.000000718205 -705.210456183980 0.000115651661 -705.210456305651 -0.000000121671 -705.210456293698 0.000000011953 -705.210456307741 -0.000000014044 -705.210456309946 -0.000000002205 -705.210456310104 -0.000000000158 -705.210456310162 -0.000000000058 -705.210456310153 0.000000000009 -705.210456310 20 7.027148123476e+02 -2.412470531567e+03 6.305208225193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932457. IVT= 46560 IEndB= 46560 NGot= 2818572288 MDV= 2808555384 LenX= 2808555384 LenY= 2808546107 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= 4465 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= 2818572040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10919120. 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= 4465 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= 4.13D-15 2.08D-09 XBig12= 3.24D+02 9.25D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 1.45D+02 2.81D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 8.38D-01 1.37D-01. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 2.05D-04 1.96D-03. 26 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 2.63D-08 2.03D-05. 3 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 1.11D-12 1.65D-07. 1 vectors produced by pass 6 Test12= 4.13D-15 2.08D-09 XBig12= 1.74D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 210 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.614 0.855 71.095 -1.261 -1.102 49.039 232.582 14.508 141.840 -17.043 -14.181 89.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT181.800S Tue Sep 5 14:43:51 2017 -88.20110 -18.70286 -18.69933 -9.98004 -9.97943 -9.96160 -9.95960 -7.79990 -5.82041 -5.81857 -5.81206 -0.92441 -0.85054 -0.81698 -0.69697 -0.67990 -0.60329 -0.46877 -0.45815 -0.45224 -0.43517 -0.42711 -0.42037 -0.38423 -0.37926 -0.35308 -0.32528 -0.31070 -0.30667 -0.18932 -0.17756 -0.17514 -0.05911 -0.05640 -0.04989 0.01418 0.04032 0.08531 0.08587 0.10658 0.10946 0.12668 0.15652 0.17060 0.18025 0.20677 0.21413 0.22483 0.22971 0.24961 0.25726 0.28528 0.29439 0.32485 0.35767 0.37508 0.40225 0.42652 0.47194 0.54839 0.55156 0.58751 0.63634 0.68231 0.73736 0.74993 0.77312 0.81337 0.85882 0.86929 0.88975 0.91197 0.93781 0.98947 1.00388 1.01615 1.07721 1.08389 1.10810 1.16902 1.19831 1.61322 1.71396 5.05875 5.10055 5.15178 7.39936 22.39921 22.47197 22.51793 22.55419 41.54559 41.59921 191.65021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.453307 -0.387598 -0.312138 -0.660740 -0.804876 -0.778468 0.207735 0.291358 0.271001 0.285020 0.273808 0.277556 0.262217 0.256493 0.365325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O C C C C 0.453307 -0.387598 -0.312138 -0.098381 0.031508 0.105567 0.207735 0.00000 4.34854490e+00 -6.32625251e-01 5.93867913e-01 1.09613520e+02 8.54925947e-01 7.10946048e+01 -1.26102516e+00 -1.10184629e+00 4.90389602e+01 -34.2249 -22.8335 -8.1478 -0.0038 -0.0029 -0.0022 43.2835 70.4505 121.8167 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 42.6569 69.9578 121.7758 153.3435 165.8172 176.0743 231.4781 251.6729 339.4037 456.8737 509.7483 580.7609 618.8238 637.9899 808.4436 865.3396 937.9020 956.7567 1007.5501 1049.8927 1087.4356 1162.9962 1205.2434 1311.4844 1340.3834 1369.7971 1418.9073 1439.5108 1443.1594 1473.9103 1598.9471 2993.3891 3021.0432 3027.5723 3129.3246 3130.9994 3150.6120 3156.8969 3158.1970 5.7531 3.5705 1.0455 3.1422 2.6109 1.4165 3.0289 2.7821 10.0595 6.5144 2.5239 6.2446 7.5594 7.5487 6.1241 1.9136 1.2145 1.1963 1.2450 1.2857 1.1225 1.1919 11.1124 1.1332 1.1328 1.0915 1.0569 1.0526 1.0510 1.0578 10.4751 1.0286 1.0283 1.0547 1.1055 1.1108 1.1061 1.1066 1.1050 0.0062 0.0103 0.0091 0.0435 0.0423 0.0259 0.0956 0.1038 0.6827 0.8012 0.3864 1.2409 1.7056 1.8103 2.3583 0.8442 0.6295 0.6452 0.7446 0.8350 0.7820 0.9498 9.5106 1.1484 1.1991 1.2067 1.2537 1.2851 1.2897 1.3539 15.7788 5.4304 5.5294 5.6958 6.3782 6.4160 6.4688 6.4975 6.4939 2.9389 3.9991 0.1208 3.9943 1.6671 2.9374 2.0933 1.2027 5.3969 96.8530 1.2629 14.2973 12.2500 7.4074 20.0878 3.9387 0.2384 6.6390 9.3229 43.3518 4.4780 15.5596 127.8762 30.7642 8.9708 16.2669 26.1112 6.1724 19.2417 46.3157 258.0413 36.0707 8.0646 5.0994 7.9539 3.0066 4.2285 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