Gaussian 09 GINC-KIMIK2073 CBGUSER 000208825 EM64L-G09RevD.01 11-Dec-2017 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 154.12339999999995 0 1 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5137.inp" -scrdir="/scratch/" chk=000208825.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 000208825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 0 0 0 0 1 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 9 6 18 7 10 19 10 7 9 12 7 8 11 15 16 17 10 13 14 1.9232 1.3876 1.2669 1.4066 0.995 1.2456 1.3855 1.4626 1.0217 1.5364 1.5342 1.1051 1.1046 1.1021 1.1033 1.5175 1.1081 1.1079 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 6 10 7 7 9 1 1 1 7 7 8 2 2 5 6 6 6 15 15 16 5 5 5 10 10 13 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 18 19 9 12 12 7 8 11 8 11 11 5 6 6 15 16 17 16 17 17 10 13 14 13 14 14 4 9 9 96.568 109.9078 120.2861 122.0669 117.6461 109.5339 106.8471 106.4342 111.7418 110.8939 111.1571 121.688 123.6678 114.6385 110.0098 109.8653 110.9624 107.7787 108.5594 109.5976 113.3579 111.0326 110.725 108.0157 108.168 105.1588 122.5534 112.0518 125.3948 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 18 18 18 19 19 9 9 12 12 7 7 7 12 12 12 1 1 8 8 11 11 1 1 1 7 7 7 11 11 11 5 5 13 13 14 14 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 8 11 4 9 2 6 2 6 10 13 14 10 13 14 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 3 4 3 4 3 4 58.7126 179.918 -61.2335 -0.0082 -179.9825 -1.7438 177.4117 177.9019 -2.9426 -176.9202 61.2773 -55.1482 3.4187 -118.3838 125.1908 88.2912 -90.8453 -29.9091 150.9543 -154.5308 26.3327 174.4705 -67.0337 54.3209 -65.736 52.7598 174.1144 58.7387 177.2345 -61.4109 -1.0697 178.9569 122.4035 -57.57 -124.26 55.7665 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 93 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3136 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.66D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00267 0.00294 0.00521 0.00864 0.01221 0.01390 0.01613 0.01943 0.03908 0.04646 0.04912 0.05442 0.05509 0.05722 0.06161 0.07826 0.10193 0.13148 0.15617 0.16000 0.16000 0.16000 0.16002 0.16090 0.17246 0.18454 0.19487 0.21390 0.22223 0.22951 0.24873 0.25000 0.25002 0.25569 0.28954 0.29041 0.30748 0.32701 0.32871 0.33112 0.33207 0.33319 0.33452 0.36636 0.44058 0.44682 0.48102 0.48432 0.77280 0.84488 RFO step: Lambda=-1.39857813D-06. 1 2 3 0.00292284 0.00001105 0.00000000 0.00000607 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63503 2.62225 2.39420 2.65826 1.87915 2.35329 2.61828 2.76403 1.93175 2.90345 2.89923 2.08740 2.08773 2.08289 2.08485 2.86648 2.09416 2.09265 1.68437 1.91747 2.09728 2.13217 2.05370 1.91209 1.86503 1.85765 1.95049 1.93622 1.93850 2.12284 2.15856 2.00176 1.92027 1.91806 1.93612 1.88121 1.89544 1.91177 1.97764 1.93939 1.93249 1.88439 1.89066 1.83268 2.13971 1.95491 2.18857 1.05274 -3.11442 -1.04182 0.00279 -3.13992 -0.03571 3.09925 3.09653 -0.05169 -3.09036 1.06755 -0.96205 0.06017 -2.06510 2.18849 1.53720 -1.59760 -0.52639 2.62198 -2.70014 0.44823 3.05572 -1.15869 0.95801 -1.13598 0.93279 3.04950 1.03650 3.10527 -1.06121 -0.01257 3.12787 2.14319 -0.99955 -2.16407 0.97637 -0.00007 0.00000 0.00006 0.00011 0.00012 0.00003 0.00001 0.00000 -0.00014 -0.00014 0.00003 0.00006 -0.00004 0.00002 -0.00001 0.00011 0.00005 0.00007 0.00000 0.00007 0.00002 0.00003 -0.00005 -0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00007 -0.00004 -0.00003 -0.00001 0.00007 -0.00005 -0.00005 0.00005 0.00000 0.00016 -0.00008 -0.00006 0.00001 -0.00006 0.00003 -0.00017 0.00014 0.00003 -0.00004 -0.00005 -0.00001 -0.00012 0.00011 0.00005 -0.00003 0.00007 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00007 -0.00004 0.00005 -0.00006 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00012 0.00012 -0.00012 0.00012 -0.00011 0.00013 -0.00028 0.00000 -0.00002 -0.00006 0.00040 0.00019 -0.00002 -0.00007 -0.00031 -0.00001 -0.00004 0.00029 -0.00011 -0.00006 0.00004 0.00037 -0.00003 0.00035 0.00037 0.00026 0.00073 -0.00060 -0.00013 -0.00013 -0.00008 0.00001 -0.00007 -0.00025 0.00053 0.00035 -0.00005 -0.00033 -0.00008 -0.00021 0.00020 -0.00002 -0.00026 0.00037 0.00026 -0.00051 0.00002 0.00032 -0.00099 0.00094 -0.00025 0.00024 -0.00002 -0.00936 -0.00956 -0.00899 -0.00222 0.00085 0.00045 0.00017 0.00151 0.00124 0.00085 0.00062 -0.00023 -0.00016 -0.00039 -0.00125 0.00254 0.00282 0.00277 0.00305 0.00232 0.00260 -0.00380 -0.00400 -0.00354 -0.00404 -0.00425 -0.00379 -0.00403 -0.00423 -0.00378 -0.00337 -0.00019 -0.00361 -0.00043 -0.00285 0.00032 0.00028 0.00002 0.00009 0.00027 -0.00057 -0.00033 0.00005 0.00012 0.00036 -0.00030 0.00013 -0.00041 0.00012 0.00016 -0.00008 -0.00043 0.00015 -0.00049 -0.00068 -0.00016 -0.00127 0.00121 0.00005 0.00001 0.00030 -0.00027 0.00010 0.00049 -0.00065 -0.00049 -0.00005 0.00048 0.00005 0.00062 -0.00051 -0.00028 0.00073 -0.00061 0.00002 0.00068 -0.00037 -0.00033 0.00159 -0.00169 0.00000 -0.00009 0.00009 0.00752 0.00783 0.00709 -0.00327 0.00527 0.00398 -0.00429 0.00279 -0.00548 -0.00167 -0.00176 0.00015 -0.00054 -0.00063 0.00127 -0.00785 0.00062 -0.00829 0.00018 -0.00788 0.00059 0.00836 0.00843 0.00774 0.00862 0.00869 0.00800 0.00885 0.00892 0.00823 -0.00103 0.00780 -0.00039 0.00844 -0.00174 0.00709 0.00000 0.00002 0.00007 0.00021 -0.00017 -0.00014 0.00003 0.00005 0.00005 -0.00031 0.00010 -0.00012 0.00000 0.00009 -0.00004 -0.00006 0.00011 -0.00014 -0.00031 0.00009 -0.00054 0.00061 -0.00008 -0.00012 0.00022 -0.00026 0.00003 0.00024 -0.00013 -0.00015 -0.00010 0.00016 -0.00003 0.00042 -0.00031 -0.00030 0.00047 -0.00025 0.00029 0.00017 -0.00035 -0.00001 0.00060 -0.00076 -0.00025 0.00014 0.00006 -0.00184 -0.00174 -0.00190 -0.00549 0.00612 0.00442 -0.00412 0.00430 -0.00424 -0.00082 -0.00113 -0.00009 -0.00070 -0.00102 0.00002 -0.00530 0.00344 -0.00552 0.00322 -0.00555 0.00319 0.00457 0.00443 0.00420 0.00458 0.00444 0.00421 0.00482 0.00468 0.00445 -0.00440 0.00760 -0.00400 0.00800 -0.00459 0.00741 3.63503 2.62227 2.39427 2.65847 1.87898 2.35315 2.61830 2.76408 1.93179 2.90314 2.89932 2.08729 2.08773 2.08298 2.08481 2.86642 2.09427 2.09251 1.68406 1.91756 2.09674 2.13278 2.05363 1.91197 1.86525 1.85738 1.95052 1.93646 1.93837 2.12270 2.15846 2.00192 1.92025 1.91848 1.93581 1.88091 1.89590 1.91152 1.97792 1.93955 1.93214 1.88438 1.89126 1.83192 2.13945 1.95505 2.18863 1.05091 -3.11615 -1.04373 -0.00270 -3.13380 -0.03128 3.09514 3.10083 -0.05593 -3.09117 1.06641 -0.96213 0.05947 -2.06613 2.18851 1.53190 -1.59417 -0.53191 2.62521 -2.70570 0.45142 3.06029 -1.15426 0.96221 -1.13140 0.93723 3.05371 1.04132 3.10995 -1.05676 -0.01697 3.13547 2.13919 -0.99155 -2.16866 0.98378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000067 0.009099 0.002922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.265429e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 9 6 18 7 10 19 10 7 9 12 7 8 11 15 16 17 10 13 14 1.9236 1.3876 1.267 1.4067 0.9944 1.2453 1.3855 1.4627 1.0222 1.5364 1.5342 1.1046 1.1048 1.1022 1.1033 1.5169 1.1082 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 10 7 7 9 1 1 1 7 7 8 2 2 5 6 6 6 15 15 16 5 5 5 10 10 13 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 18 19 9 12 12 7 8 11 8 11 11 5 6 6 15 16 17 16 17 17 10 13 14 13 14 14 4 9 9 96.5074 109.863 120.1652 122.1643 117.6684 109.5546 106.8582 106.4352 111.7547 110.9373 111.0677 121.63 123.6763 114.6926 110.0236 109.8969 110.9315 107.7854 108.6005 109.5362 113.3103 111.1186 110.7233 107.9675 108.3266 105.005 122.5962 112.0081 125.3957 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 18 18 18 19 19 9 9 12 12 7 7 7 12 12 12 1 1 8 8 11 11 1 1 1 7 7 7 11 11 11 5 5 13 13 14 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 6 6 6 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 8 11 4 9 2 6 2 6 10 13 14 10 13 14 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 3 4 3 4 3 60.3178 -178.4429 -59.692 0.1599 -179.904 -2.0459 177.5742 177.4182 -2.9617 -177.0645 61.166 -55.1211 3.4477 -118.3218 125.3911 88.0753 -91.536 -30.1601 150.2286 -154.7069 25.6818 175.0801 -66.3883 54.89 -65.0866 53.445 174.7233 59.3874 177.919 -60.8027 -0.72 179.2139 122.7959 -57.2702 -123.992 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|12 H 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0.50069 0.21427 0.50794 0.26743 0.50402 0.22981 0.50844 0.26139 0.49510 0.41174 0.46770 0.13586 1.0757 3.1008 -3.4533 4.7642 -75.8831 -67.4491 -66.4399 6.2428 2.3119 0.4589 -5.9591 2.4749 3.4842 6.2428 2.3119 0.4589 38.6950 -1.5516 -13.5541 49.6916 3.4895 -28.4419 40.8367 0.6278 -12.1186 -10.1523 -2700.8378 -479.5913 -286.0539 190.5393 162.1286 53.8052 -8.1162 171.3997 -21.9203 -470.9823 -437.0864 -114.8342 -46.9094 39.9200 26.1340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.546748 0.000000 5.500766 4.850895 0.000000 6.905111 5.211025 2.327436 0.000000 3.550373 2.316476 2.623147 3.673848 0.000000 1.923576 2.474796 4.768183 6.132995 2.461494 0.000000 2.835351 1.266957 4.003006 4.892868 1.385532 1.536441 0.000000 2.786688 2.902880 6.151421 7.356675 3.732607 1.534205 2.542000 0.000000 4.790122 2.791448 2.424642 2.457632 1.462661 3.834832 2.468958 4.965480 0.000000 5.752926 4.290806 1.406689 1.245306 2.489214 4.934780 3.784375 6.203891 1.516874 0.000000 2.474397 3.328550 4.405763 6.093761 2.570634 1.104606 2.189464 2.189137 4.023849 4.855452 0.000000 3.601496 3.241490 2.148965 3.829999 1.022236 2.626352 2.114863 4.023629 2.138442 2.584910 2.318589 0.000000 5.471245 2.808810 3.161289 2.764256 2.129661 4.235154 2.802387 5.100446 1.108181 2.136834 4.460410 2.869860 0.000000 4.797994 2.750616 3.172003 2.762184 2.124141 4.180358 2.755903 5.273205 1.107385 2.140924 4.590076 2.898911 1.757786 0.000000 3.791647 3.111042 6.220180 7.347107 3.890219 2.176018 2.833008 1.104780 5.019197 6.233164 2.526720 4.189813 4.942745 5.479470 0.000000 3.003600 2.629354 6.663657 7.594649 4.094281 2.172481 2.737358 1.102217 5.141236 6.515147 3.096987 4.594380 5.222526 5.241960 1.783065 0.000000 2.906862 3.962380 6.855593 8.258794 4.593033 2.186399 3.502240 1.103256 5.917601 7.067894 2.548647 4.711084 6.128172 6.235672 1.793115 1.801484 0.000000 1.387634 3.868138 4.509530 6.021326 3.106056 2.496134 2.958817 3.805682 4.229976 4.900843 2.697631 2.945762 5.114691 4.247229 4.648065 4.128071 4.058976 0.000000 6.373555 5.828642 0.994404 2.418111 3.617359 5.720406 4.997200 7.112080 3.291343 1.979437 5.288213 3.099240 3.947393 3.958112 7.162436 7.650130 7.780867 5.296027 0.000000 2.1924580 0.4821863 0.4382654 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3136 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.65D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -873.492390298694 -873.223933703575 0.268456595119 -873.646835056682 -0.422901353107 -873.662097020706 -0.015261964024 -873.770289452282 -0.108192431576 -873.774402860067 -0.004113407786 -873.775425107152 -0.001022247085 -873.775639092827 -0.000213985675 -873.775642780981 -0.000003688154 -873.775574531032 0.000068249949 -873.775574484443 0.000000046590 -873.775574662811 -0.000000178369 -873.775574680717 -0.000000017906 -873.775574701458 -0.000000020741 -873.775574701886 -0.000000000427 -873.775574701893 -0.000000000007 -873.775574701911 -0.000000000018 -873.775574702 17 8.705565789964e+02 -3.265165105794e+03 9.183803288617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23229858e-01 1.21993773e+00 -1.35864054e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000048671 0.000023129 0.000163417 0.000074899 -0.000184504 -0.000267036 0.000147103 0.000208290 -0.000185243 -0.000353446 -0.000072360 -0.000161238 -0.000024429 -0.000039564 -0.000087882 0.000152559 -0.000009723 -0.000292805 0.000039259 0.000324103 0.000650603 0.000023762 0.000075996 -0.000159219 0.000159850 0.000132828 0.000132991 0.000277143 0.000040814 0.000307501 -0.000145767 -0.000106840 0.000162582 0.000070630 0.000200815 -0.000284622 0.000136450 -0.000083475 0.000180278 -0.000132220 -0.000183574 -0.000275675 0.000039186 -0.000086602 -0.000041904 -0.000104956 0.000033197 0.000057397 0.000016920 -0.000005672 0.000050674 -0.000009056 0.000013128 -0.000077403 -0.000319216 -0.000279985 0.000127583 0.000650603 0.000183203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.775451212327 -873.775653187140 -0.000201974813 -873.775654280265 -0.000001093125 -873.775654737737 -0.000000457473 -873.775581533930 0.000073203807 -873.775581274028 0.000000259902 -873.775581627454 -0.000000353427 -873.775581691148 -0.000000063693 -873.775581697734 -0.000000006586 -873.775581697854 -0.000000000120 -873.775581697881 -0.000000000027 -873.775581697891 -0.000000000010 -873.775581698 12 8.705585025638e+02 -3.264950461036e+03 9.182752531860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -88.088084 -18.843166 -18.794837 -18.743031 -14.044316 -10.069588 -10.012624 -9.973369 -9.957616 -9.897321 -7.689711 -5.713137 -5.708716 -5.697825 -1.046808 -0.968072 -0.958612 -0.863173 -0.750172 -0.705022 -0.650780 -0.601313 -0.584423 -0.537726 -0.493655 -0.459465 -0.453322 -0.436906 -0.424037 -0.416062 -0.393349 -0.372459 -0.363066 -0.361656 -0.336986 -0.330409 -0.326982 -0.306522 -0.290861 -0.262940 -0.233907 -0.222149 -0.203069 -0.077656 -0.056724 -0.001489 0.010012 0.025013 0.061668 0.083694 0.097480 0.103937 0.122271 0.141105 0.162637 0.163929 0.168898 0.177841 0.184550 0.191418 0.213911 0.241342 0.247391 0.261802 0.273972 0.283652 0.290150 0.316903 0.328551 0.339380 0.373060 0.381369 0.405944 0.419877 0.438844 0.450624 0.478305 0.490862 0.496597 0.546608 0.553849 0.569791 0.576965 0.586295 0.604756 0.634470 0.656539 0.706683 0.741161 0.755184 0.770307 0.806993 0.810199 0.827205 0.863306 0.881484 0.897613 0.903715 0.963773 0.986838 1.039740 1.052646 1.079849 1.089561 1.126953 1.166196 1.221903 1.290956 1.408064 1.550730 1.645128 1.681620 5.110562 5.142217 5.178069 7.335135 22.348442 22.411830 22.551752 22.555580 22.630824 31.472296 41.412910 41.498382 41.549714 191.558907 121.096222 29.116483 29.116942 29.117569 22.045356 15.957677 15.957963 15.957008 15.958227 15.956887 18.391632 17.451863 17.458606 17.474073 2.511176 2.847949 2.435405 2.138030 1.613524 1.742901 1.944010 1.809384 1.648047 1.683966 1.620823 1.177560 1.454077 2.322442 1.394280 1.404629 1.582423 2.126481 1.808230 1.825384 1.319280 1.554692 1.448006 2.365492 1.780567 2.467591 1.958358 2.153660 2.084375 2.285295 2.144808 1.559682 1.601694 2.036216 1.436842 1.485766 1.476429 1.698299 1.820591 2.027169 1.477935 1.381296 1.264802 1.555119 1.303374 1.326358 1.441115 1.615325 1.212052 1.525972 1.494463 1.812350 1.354195 1.634856 1.770231 1.758480 2.216816 2.774313 1.618346 1.650845 2.328868 3.399408 2.410003 2.659622 3.421816 2.325841 2.438328 2.704071 2.486238 2.367043 2.329046 2.517809 2.428685 2.461477 2.543264 2.819943 2.620113 2.876238 2.661362 2.781970 2.906008 2.645095 2.926461 3.049836 2.939620 3.084793 2.890483 2.562913 2.704291 2.598366 2.747852 2.770312 2.663773 2.951129 3.711657 4.821705 5.159445 5.174759 13.841548 13.889418 13.877708 29.667015 57.406324 57.408160 57.388445 57.399778 57.377877 80.073847 105.854167 105.843328 105.845010 495.093465 8.705585025638D+02 PT228.200S 2017-12-11T20:24:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C H H H H H H H H H 0.002778 -0.252675 -0.451550 -0.211426 -0.394302 -0.593324 0.345870 -0.638864 -0.386793 0.183365 0.269208 0.350711 0.281390 0.285045 0.224631 0.266170 0.230173 0.093160 0.396432 0.00000 -10.06959 -10.01262 -9.97337 -9.95762 -9.89732 -7.68971 -5.71314 -5.70872 -5.69782 -1.04681 -0.96807 -0.95861 -0.86317 -0.75017 -0.70502 -0.65078 -0.60131 -0.58442 -0.53773 -0.49366 -0.45946 -0.45332 -0.43691 -0.42404 -0.41606 -0.39335 -0.37246 -0.36307 -0.36166 -0.33699 -0.33041 -0.32698 -0.30652 -0.29086 -0.26294 -0.23391 -0.22215 -0.20307 -0.07766 -0.05672 -0.00149 0.01001 0.02501 0.06167 0.08369 0.09748 0.10394 0.12227 0.14110 0.16264 0.16393 0.16890 0.17784 0.18455 0.19142 0.21391 0.24134 0.24739 0.26180 0.27397 0.28365 0.29015 0.31690 0.32855 0.33938 0.37306 0.38137 0.40594 0.41988 0.43884 0.45062 0.47830 0.49086 0.49660 0.54661 0.55385 0.56979 0.57697 0.58629 0.60476 0.63447 0.65654 0.70668 0.74116 0.75518 0.77031 0.80699 0.81020 0.82720 0.86331 0.88148 0.89761 0.90371 0.96377 0.98684 1.03974 1.05265 1.07985 1.08956 1.12695 1.16620 1.22190 1.29096 1.40806 1.55073 1.64513 1.68162 5.11056 5.14222 5.17807 7.33514 22.34844 22.41183 22.55175 22.55558 22.63082 31.47230 41.41291 41.49838 41.54971 191.55891 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 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 -88.08808 -18.84317 -18.79484 -18.74303 -14.04432 -10.06959 -10.01262 -9.97337 -9.95762 -9.89732 -7.68971 -5.71314 -5.70872 -5.69782 -1.04681 -0.96807 -0.95861 -0.86317 -0.75017 -0.70502 -0.65078 -0.60131 -0.58442 -0.53773 -0.49366 -0.45946 -0.45332 -0.43691 -0.42404 -0.41606 -0.39335 -0.37246 -0.36307 -0.36166 -0.33699 -0.33041 -0.32698 -0.30652 -0.29086 -0.26294 -0.23391 -0.22215 -0.20307 -0.07766 -0.05672 -0.00149 0.01001 0.02501 0.06167 0.08369 0.09748 0.10394 0.12227 0.14110 0.16264 0.16393 0.16890 0.17784 0.18455 0.19142 0.21391 0.24134 0.24739 0.26180 0.27397 0.28365 0.29015 0.31690 0.32855 0.33938 0.37306 0.38137 0.40594 0.41988 0.43884 0.45062 0.47830 0.49086 0.49660 0.54661 0.55385 0.56979 0.57697 0.58629 0.60476 0.63447 0.65654 0.70668 0.74116 0.75518 0.77031 0.80699 0.81020 0.82720 0.86331 0.88148 0.89761 0.90371 0.96377 0.98684 1.03974 1.05265 1.07985 1.08956 1.12695 1.16620 1.22190 1.29096 1.40806 1.55073 1.64513 1.68162 5.11056 5.14222 5.17807 7.33514 22.34844 22.41183 22.55175 22.55558 22.63082 31.47230 41.41291 41.49838 41.54971 191.55891 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00028 0.00180 -0.00008 0.00001 -0.00006 0.00067 0.00045 0.01434 0.00861 0.02426 0.00519 -0.00755 -0.00483 0.00340 -0.00084 -0.00122 0.00016 -0.00057 0.00006 0.00379 -0.00143 -0.00513 -0.00296 -0.00345 -0.00930 0.00292 0.00198 -0.00818 -0.00023 0.00041 0.00090 0.00001 -0.00009 -0.00481 -0.00638 0.00322 -0.01087 0.00132 0.00059 0.00226 -0.00154 0.00272 0.00174 -0.00153 -0.00016 -0.00160 -0.00025 -0.00049 -0.00002 -0.00012 0.00152 -0.00106 -0.00432 -0.00274 -0.00067 0.00244 0.00087 0.00186 0.00107 0.00384 0.00097 -0.00425 0.00493 -0.00194 -0.00140 0.01409 -0.00902 0.00389 -0.00057 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-0.14912 0.23840 -0.03322 -0.14075 -0.02707 0.09547 -0.03050 0.11544 -0.09805 0.13759 0.03889 0.02879 0.01747 -0.14213 -0.51745 -1.12543 0.23658 0.78966 -0.03471 -0.96189 -0.37982 -0.53992 0.92200 -0.54330 0.30204 -0.44490 0.09878 -0.02771 -0.60386 -0.06131 0.60630 -0.12606 -0.21283 0.09326 0.24838 0.32685 -0.19960 0.05269 0.00695 -0.00611 0.00825 -0.01510 0.02534 -0.02348 -0.06382 -0.02851 -0.00854 -0.00674 -0.00719 0.00357 0.00452 -0.00308 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74106 1.22734 0.97757 1.00915 1.07645 0.89559 1.79675 1.79696 1.80166 0.21118 0.21182 0.21125 0.67991 0.67361 0.73196 0.62187 0.61678 0.71628 1.13253 0.85918 0.97434 0.85935 1.31525 1.02872 1.03134 0.45895 0.25914 0.33426 1.13235 0.85943 0.95141 0.88273 1.17406 1.08259 1.19396 0.41264 0.31886 0.44363 1.13256 0.85912 0.98032 0.85332 1.07420 1.20535 1.09111 0.21535 0.41470 0.38521 1.15915 0.83117 0.82445 0.70755 0.94477 1.05084 1.12145 0.09078 0.27361 0.39083 1.17442 0.81406 0.71110 0.79234 0.88415 0.84773 0.85029 0.14292 0.18024 0.19688 1.17457 0.81415 0.78931 0.22484 0.87831 0.82573 0.77063 -0.00392 0.04845 0.13016 1.17423 0.81437 0.72515 0.68135 0.87064 0.89976 0.94276 0.15031 0.15028 0.23003 1.17423 0.81431 0.73703 0.63017 0.78088 0.92804 0.96501 0.01928 0.14404 0.19430 1.17469 0.81396 0.81148 0.23902 0.90631 0.77621 0.73778 0.09089 0.11529 0.15107 0.51280 0.21815 0.48485 0.16451 0.50144 0.21715 0.50086 0.21360 0.50785 0.26752 0.50408 0.23033 0.50846 0.26097 0.49513 0.41165 0.46806 0.13566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C H H H H H H H H H 0.002812 -0.253051 -0.451666 -0.211242 -0.394603 -0.594129 0.347777 -0.638865 -0.387279 0.183301 0.269046 0.350641 0.281412 0.285547 0.224628 0.265593 0.230577 0.093221 0.396280 0.00000 4.16949314e-01 1.23268784e+00 -1.36445183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0598 3.1332 -3.4681 4.7925 -75.9024 -67.3615 -66.4565 6.1903 2.3686 0.4252 -5.9956 2.5453 3.4503 6.1903 2.3686 0.4252 39.2311 -0.8384 -14.2621 49.2095 3.8340 -28.3771 41.0177 0.7973 -12.2611 -10.1832 -2706.0354 -476.8008 -289.2165 193.1043 166.7738 53.6162 -8.4796 174.4014 -22.6277 -470.9345 -437.7815 -115.0140 -47.5116 40.9701 26.5861 0 -873.7755817 6.411E-9 1.25E-4 -4.4576088,1.8923874,2.5652214,4.6023396,1.7609642,0.316101 C01 [X(C5H9N1O3S1)] 0.4169493 1.2326878 -1.3644518 @ 0.000037648 -0.000009983 -0.000080369 -0.000042758 0.000011541 0.000132168 0.000034604 -0.000064922 -0.000189647 0.000047533 -0.000077123 -0.000252469 -0.000102751 0.000080048 -0.000010791 0.000054941 -0.000049334 0.000104282 -0.000064025 -0.000028625 -0.000260030 -0.000031871 -0.000015660 -0.000034713 0.000011011 -0.000051585 -0.000307508 -0.000047220 0.000200657 0.000652855 0.000002565 0.000082990 -0.000025341 0.000039868 -0.000084855 0.000131880 -0.000059139 -0.000057871 0.000007460 -0.000003063 0.000037086 0.000078365 0.000028238 -0.000014358 0.000077146 -0.000022723 -0.000051131 -0.000011378 0.000022077 0.000029519 0.000013657 0.000021673 -0.000019461 0.000024363 0.000073392 0.000083066 -0.000049929 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000208825 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5457.inp" -scrdir="/scratch/" chk=000208825-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 000208825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 0 0 0 0 1 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 (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| 0.000642 0.000129 0.094258 0.037906 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.640000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.3411540413 126 288 126 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.546748 0.000000 5.500765 4.850895 0.000000 6.905110 5.211025 2.327435 0.000000 3.550373 2.316477 2.623147 3.673848 0.000000 1.923576 2.474796 4.768183 6.132994 2.461494 0.000000 2.835351 1.266957 4.003005 4.892867 1.385532 1.536442 0.000000 2.786688 2.902879 6.151421 7.356674 3.732607 1.534205 2.542001 0.000000 4.790121 2.791448 2.424642 2.457632 1.462661 3.834832 2.468957 4.965480 0.000000 5.752926 4.290806 1.406688 1.245305 2.489215 4.934781 3.784375 6.203892 1.516875 0.000000 2.474397 3.328549 4.405763 6.093760 2.570633 1.104606 2.189464 2.189138 4.023849 4.855452 0.000000 3.601496 3.241490 2.148965 3.829998 1.022236 2.626353 2.114863 4.023629 2.138441 2.584910 2.318589 0.000000 5.471246 2.808811 3.161289 2.764255 2.129663 4.235155 2.802387 5.100447 1.108182 2.136834 4.460411 2.869860 0.000000 4.797994 2.750616 3.172002 2.762183 2.124142 4.180358 2.755903 5.273205 1.107385 2.140924 4.590075 2.898910 1.757786 0.000000 3.791648 3.111042 6.220180 7.347107 3.890219 2.176018 2.833008 1.104780 5.019196 6.233164 2.526720 4.189813 4.942745 5.479470 0.000000 3.003601 2.629353 6.663657 7.594649 4.094281 2.172482 2.737358 1.102217 5.141235 6.515147 3.096987 4.594380 5.222526 5.241960 1.783066 0.000000 2.906863 3.962380 6.855593 8.258794 4.593033 2.186399 3.502240 1.103256 5.917601 7.067895 2.548647 4.711085 6.128172 6.235672 1.793116 1.801484 0.000000 1.387634 3.868138 4.509530 6.021326 3.106056 2.496134 2.958818 3.805682 4.229976 4.900844 2.697631 2.945762 5.114692 4.247229 4.648065 4.128071 4.058976 0.000000 6.373554 5.828641 0.994404 2.418110 3.617359 5.720405 4.997199 7.112079 3.291343 1.979436 5.288213 3.099239 3.947393 3.958111 7.162435 7.650129 7.780867 5.296027 0.000000 C5H9NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.1924580 0.4821863 0.4382654 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= 3403 NPrTT= 16889 LenC2= 3136 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.65D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -873.492440238935 -873.224528635862 0.267911603073 -873.648334216235 -0.423805580373 -873.651928024999 -0.003593808764 -873.769630391744 -0.117702366746 -873.774399633863 -0.004769242118 -873.775443042394 -0.001043408531 -873.775665797216 -0.000222754822 -873.775670022589 -0.000004225374 -873.775571399077 0.000098623512 -873.775571390848 0.000000008229 -873.775571512043 -0.000000121195 -873.775571545722 -0.000000033679 -873.775571550234 -0.000000004512 -873.775571550789 -0.000000000555 -873.775571550811 -0.000000000021 -873.775571550809 0.000000000002 -873.775571551 17 8.705585566084e+02 -3.264950652964e+03 9.182753707640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33045589. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.95D-15 1.67D-09 XBig12= 1.28D+02 5.12D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.95D-15 1.67D-09 XBig12= 7.07D+01 3.32D+00. 57 vectors produced by pass 2 Test12= 5.95D-15 1.67D-09 XBig12= 2.31D-01 9.89D-02. 57 vectors produced by pass 3 Test12= 5.95D-15 1.67D-09 XBig12= 1.51D-04 1.89D-03. 39 vectors produced by pass 4 Test12= 5.95D-15 1.67D-09 XBig12= 1.60D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 5.95D-15 1.67D-09 XBig12= 1.40D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 5.95D-15 1.67D-09 XBig12= 3.16D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.871 -1.644 84.350 0.034 -1.089 65.790 168.410 -1.843 158.319 2.634 -13.565 116.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.600S 2017-12-11T20:26:26.000+01:00 -88.08808 -18.84316 -18.79484 -18.74303 -14.04431 -10.06958 -10.01262 -9.97337 -9.95762 -9.89732 -7.68971 -5.71314 -5.70871 -5.69782 -1.04681 -0.96807 -0.95861 -0.86317 -0.75017 -0.70502 -0.65078 -0.60131 -0.58442 -0.53773 -0.49366 -0.45946 -0.45332 -0.43690 -0.42404 -0.41606 -0.39335 -0.37246 -0.36306 -0.36166 -0.33698 -0.33041 -0.32698 -0.30652 -0.29086 -0.26294 -0.23391 -0.22215 -0.20307 -0.07765 -0.05673 -0.00149 0.01002 0.02501 0.06167 0.08370 0.09749 0.10394 0.12227 0.14111 0.16264 0.16394 0.16890 0.17785 0.18455 0.19141 0.21392 0.24135 0.24742 0.26182 0.27398 0.28367 0.29017 0.31693 0.32857 0.33942 0.37306 0.38138 0.40602 0.41987 0.43887 0.45063 0.47831 0.49087 0.49660 0.54659 0.55384 0.56980 0.57697 0.58629 0.60475 0.63448 0.65653 0.70669 0.74117 0.75519 0.77033 0.80700 0.81020 0.82721 0.86330 0.88148 0.89761 0.90370 0.96379 0.98681 1.03970 1.05264 1.07986 1.08956 1.12696 1.16620 1.22192 1.29095 1.40809 1.55074 1.64513 1.68161 5.11051 5.14225 5.17803 7.33513 22.34845 22.41183 22.55175 22.55557 22.63081 31.47230 41.41292 41.49838 41.54971 191.55891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C H H H H H H H H H 0.002772 -0.253059 -0.451690 -0.211255 -0.394736 -0.594071 0.347915 -0.638943 -0.387197 0.183315 0.269024 0.350644 0.281395 0.285535 0.224655 0.265620 0.230589 0.093215 0.396271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 0.095987 -0.253059 -0.055419 -0.211255 -0.044091 -0.325047 0.347915 0.081922 0.179734 0.183315 0.00000 6.12472701e-01 -1.20294838e+00 1.31637753e+00 1.08871200e+02 -1.64435780e+00 8.43495071e+01 3.39427203e-02 -1.08943386e+00 6.57897627e+01 -7.2841 -3.9554 -0.0023 -0.0006 -0.0003 11.9240 19.9229 44.1381 58.0583 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 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|A|A|A|A|A|A|A|A|A|A|A|A 18.8499 44.1195 58.0353 96.0888 127.4398 136.2771 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