Gaussian 09 GINC-KIMIK2071 CBGUSER 000295772 EM64L-G09RevD.01 18-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 164.14139999999998 0 1 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28080.inp" -scrdir="/scratch/" chk=000295772.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 000295772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 11 11 11 10 11 8 19 7 7 10 14 9 10 7 8 9 12 13 15 16 17 18 1.7608 1.7967 1.4338 0.9793 1.2129 1.4576 1.3885 1.0266 1.3919 1.3313 1.4541 1.5024 1.3722 1.1094 1.1083 1.1007 1.1008 1.1007 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 8 7 7 10 9 7 7 8 3 3 4 2 2 2 6 6 12 5 5 6 1 1 4 1 1 1 16 16 17 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 10 14 14 10 8 9 9 4 6 6 6 12 13 12 13 13 6 15 15 4 5 5 16 17 18 17 18 18 104.2227 110.3858 120.4745 117.694 121.8313 117.7834 117.5313 120.9113 121.5572 116.1149 129.8592 114.0258 110.7641 102.7763 109.6669 111.7196 111.9283 109.6026 122.8514 115.0619 122.0845 115.8015 120.2461 123.9523 111.9668 111.979 108.1151 106.8966 108.9035 108.9098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 11 11 10 10 10 19 19 19 10 10 14 14 7 7 14 14 10 10 9 9 8 8 9 9 7 7 7 9 9 9 7 7 8 8 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 11 8 8 8 7 7 7 7 10 10 10 10 9 9 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 5 16 17 18 6 12 13 3 6 3 6 1 5 1 5 6 15 1 4 3 4 3 4 2 12 13 2 12 13 5 15 5 15 -179.8837 0.2023 60.0986 -59.9512 -179.9339 65.1735 -175.368 -58.8572 179.5905 -0.2955 -0.2555 179.8585 -179.8785 0.032 -0.039 179.8715 -0.3053 -179.7798 -179.8188 0.2745 0.5439 -179.5895 -179.6019 0.2648 -137.1004 108.9702 -14.3735 43.0464 -70.8831 165.7732 0.0264 179.4645 179.8747 -0.6872 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= 3741 NPrTT= 18782 LenC2= 3460 LenP2D= 11913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.93D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00414 0.00769 0.00928 0.01224 0.01427 0.01469 0.01790 0.01957 0.02238 0.02472 0.04836 0.06225 0.07504 0.10031 0.10470 0.11535 0.12581 0.14612 0.15863 0.16000 0.16014 0.16049 0.17139 0.20759 0.22513 0.22970 0.23988 0.24485 0.24804 0.25078 0.25460 0.26056 0.27168 0.32324 0.32754 0.32834 0.33592 0.33599 0.33671 0.33875 0.36109 0.37061 0.41520 0.43391 0.44444 0.46329 0.49903 0.51768 0.57412 0.88900 RFO step: Lambda=-1.13715764D-07. 1 2 3 0.00068198 0.00000103 0.00000000 0.00000113 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.44018 3.55332 2.77347 1.87304 2.39478 2.71626 2.61700 1.94062 2.63678 2.50816 2.76636 2.86649 2.62351 2.08653 2.09621 2.06747 2.07496 2.07493 2.08019 1.73689 1.90092 2.15273 2.01405 2.11639 2.04050 2.04902 2.08161 2.15256 2.09472 2.21284 1.97563 1.97209 1.82422 1.95983 1.92893 1.90719 1.86746 2.17194 2.01655 2.09466 2.01992 2.11934 2.14393 1.90887 1.90849 1.83570 1.92069 1.94384 1.94407 -3.13471 0.00588 1.06318 -1.04114 -3.13061 1.17968 -3.00537 -0.98727 -3.13444 0.00822 0.00111 -3.13941 3.13216 -0.00842 -0.00305 3.13956 0.00140 3.13422 -3.13738 0.00313 -0.00226 3.13818 3.13905 -0.00370 -2.84176 1.40428 -0.64625 0.30013 -1.73701 2.49564 -0.00087 -3.13331 3.14042 0.00797 0.00007 0.00003 0.00001 -0.00004 0.00010 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00045 0.00001 0.00001 0.00004 0.00024 -0.00022 -0.00015 0.00003 -0.00002 0.00004 0.00003 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00014 -0.00007 0.00008 -0.00011 0.00003 -0.00010 0.00013 -0.00011 -0.00002 -0.00005 0.00003 0.00003 -0.00017 -0.00004 0.00025 0.00005 -0.00013 0.00005 0.00008 0.00010 -0.00018 0.00004 -0.00006 0.00002 -0.00002 -0.00003 0.00001 0.00008 -0.00003 -0.00003 0.00023 0.00033 0.00001 -0.00006 -0.00002 0.00082 0.00077 0.00093 0.00019 -0.00029 0.00024 -0.00025 0.00032 0.00021 0.00027 0.00017 -0.00005 0.00015 -0.00014 -0.00002 -0.00039 0.00014 -0.00032 0.00021 0.00028 0.00040 0.00039 0.00021 0.00033 0.00031 -0.00005 -0.00026 0.00002 -0.00019 0.00010 -0.00004 0.00002 -0.00010 0.00003 -0.00002 -0.00005 -0.00004 0.00003 -0.00004 -0.00021 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00010 0.00013 -0.00017 0.00007 0.00010 0.00002 0.00010 0.00001 -0.00012 -0.00008 -0.00007 0.00015 -0.00004 -0.00008 -0.00012 -0.00003 0.00019 0.00007 -0.00010 0.00009 0.00002 0.00005 -0.00013 0.00008 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00009 0.00053 0.00032 0.00034 0.00031 0.00271 0.00259 0.00257 -0.00042 0.00011 -0.00044 0.00008 0.00034 -0.00030 0.00037 -0.00027 -0.00066 0.00044 -0.00013 0.00054 0.00028 -0.00030 0.00037 -0.00021 -0.00005 0.00010 -0.00008 -0.00014 0.00001 -0.00018 0.00050 -0.00065 0.00060 -0.00055 0.00055 -0.00003 0.00003 -0.00006 0.00027 -0.00023 -0.00020 -0.00001 0.00001 0.00000 -0.00018 0.00004 0.00006 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00009 -0.00003 0.00012 -0.00008 0.00023 -0.00010 -0.00014 -0.00013 -0.00004 0.00018 -0.00021 -0.00013 0.00014 0.00002 0.00006 0.00013 -0.00002 0.00019 -0.00016 0.00009 -0.00019 0.00011 -0.00001 -0.00002 0.00004 0.00006 -0.00005 -0.00002 0.00014 0.00087 0.00034 0.00028 0.00029 0.00353 0.00337 0.00351 -0.00023 -0.00018 -0.00021 -0.00016 0.00066 -0.00008 0.00064 -0.00011 -0.00071 0.00059 -0.00027 0.00052 -0.00011 -0.00015 0.00005 0.00000 0.00023 0.00051 0.00030 0.00007 0.00034 0.00014 0.00045 -0.00091 0.00062 -0.00074 3.44073 3.55330 2.77350 1.87297 2.39505 2.71602 2.61680 1.94061 2.63678 2.50816 2.76618 2.86653 2.62358 2.08650 2.09619 2.06747 2.07495 2.07490 2.08020 1.73684 1.90098 2.15264 2.01401 2.11651 2.04042 2.04926 2.08151 2.15242 2.09458 2.21280 1.97581 1.97188 1.82410 1.95996 1.92896 1.90725 1.86759 2.17192 2.01674 2.09450 2.02001 2.11914 2.14404 1.90886 1.90847 1.83574 1.92075 1.94379 1.94406 -3.13457 0.00675 1.06352 -1.04086 -3.13032 1.18321 -3.00200 -0.98376 -3.13466 0.00804 0.00091 -3.13958 3.13282 -0.00850 -0.00241 3.13946 0.00069 3.13481 -3.13765 0.00365 -0.00237 3.13803 3.13909 -0.00369 -2.84153 1.40479 -0.64595 0.30020 -1.73667 2.49578 -0.00042 -3.13422 3.14104 0.00723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000023 0.003962 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.734183e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 11 11 11 10 11 8 19 7 7 10 14 9 10 7 8 9 12 13 15 16 17 18 1.8205 1.8803 1.4677 0.9912 1.2673 1.4374 1.3849 1.0269 1.3953 1.3273 1.4639 1.5169 1.3883 1.1041 1.1093 1.0941 1.098 1.098 1.1008 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 8 7 7 10 9 7 7 8 3 3 4 2 2 2 6 6 12 5 5 6 1 1 4 1 1 1 16 16 17 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 10 14 14 10 8 9 9 4 6 6 6 12 13 12 13 13 6 15 15 4 5 5 16 17 18 17 18 18 99.5164 108.9146 123.3423 115.3964 121.2603 116.9123 117.4005 119.2672 123.3323 120.0185 126.7863 113.1951 112.9925 104.5202 112.2899 110.5198 109.2737 106.9976 124.4432 115.5396 120.0153 115.7329 121.429 122.8381 109.3703 109.3487 105.1781 110.0476 111.3738 111.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 10 10 10 19 19 19 10 10 14 14 7 7 14 14 10 10 9 9 8 8 9 9 7 7 7 9 9 9 7 7 8 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 11 8 8 8 7 7 7 7 10 10 10 10 9 9 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 4 5 16 17 18 6 12 13 3 6 3 6 1 5 1 5 6 15 1 4 3 4 3 4 2 12 13 2 12 13 5 15 5 -179.6054 0.3371 60.916 -59.653 -179.3709 67.5905 -172.1948 -56.5665 -179.5901 0.4709 0.0638 -179.8752 179.4594 -0.4821 -0.1748 179.8836 0.0805 179.5775 -179.7589 0.1795 -0.1293 179.8047 179.8541 -0.2119 -162.8211 80.4594 -37.0276 17.1962 -99.5233 142.9897 -0.0498 -179.5257 179.9325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.666559 0.000000 4.939360 4.150902 0.000000 2.675144 4.767963 2.269858 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22741 0.97687 1.00824 1.08544 0.78945 1.79036 1.79736 1.81010 0.21155 0.21044 0.20898 0.60538 0.69535 0.85017 0.28905 0.49855 0.90209 1.13230 0.85955 0.94492 0.88897 1.33099 1.14920 0.97986 0.53848 0.41681 0.18868 1.13242 0.85926 0.96970 0.83543 1.23864 1.13646 1.04352 0.37400 0.26000 0.36713 1.15925 0.83100 0.83586 0.73199 0.98294 0.98446 1.12830 0.09392 0.17003 0.45031 1.15966 0.83042 0.87790 0.72799 1.01358 1.03283 0.91136 0.04533 0.07233 0.31370 1.17429 0.81406 0.75345 0.38089 0.92252 0.89225 0.81810 -0.09758 -0.11400 0.27287 1.17449 0.81391 0.79057 0.20362 0.81225 0.93678 0.77070 0.09688 0.13013 0.16207 1.17432 0.81420 0.73959 0.66766 0.89087 0.87067 0.85867 0.12291 0.16242 0.14413 1.17444 0.81403 0.76712 0.52149 0.85544 0.98426 0.73695 0.09927 0.19291 0.19863 1.17438 0.81430 0.77724 0.46697 0.89007 0.87939 0.79978 0.03104 0.16214 0.22335 1.17419 0.81434 0.72841 0.81165 0.92244 0.83949 0.97547 0.19897 0.11790 0.26493 0.51131 0.25771 0.51141 0.25201 0.48240 0.17442 0.50910 0.21083 0.50329 0.20776 0.50331 0.20832 0.50466 0.23989 0.49377 0.16784 3.4739 -0.6115 0.8774 3.6348 -68.2976 -78.3411 -69.1723 -1.1642 -1.5340 0.9010 3.6394 -6.4041 2.7647 -1.1642 -1.5340 0.9010 -7.3481 -8.7861 17.2660 6.3567 -10.2259 12.9584 -38.9158 -8.7660 5.0452 -4.8480 -2286.3623 -655.2643 -113.9537 -203.0343 -23.1426 -26.2202 45.2959 -48.7880 29.0517 -589.2414 -403.9762 -123.0775 16.0736 -15.7804 -8.5698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.842699 0.000000 5.055067 4.356205 0.000000 2.724169 4.893769 2.344051 0.000000 2.756002 4.268212 4.159788 2.381782 0.000000 4.599685 2.488806 2.443515 2.422098 2.462832 0.000000 4.106396 3.809012 1.267262 1.437381 2.895910 1.463892 0.000000 6.116332 1.467659 2.939635 3.815787 3.861749 1.516882 2.547104 0.000000 4.035271 2.883820 3.657009 2.710984 1.395322 1.388303 2.461200 2.557864 0.000000 1.820464 5.051742 3.620023 1.384855 1.327260 2.781551 2.484367 4.298419 2.320566 0.000000 1.880338 7.136263 6.438847 4.133923 2.914274 5.312221 5.303040 6.763696 4.295706 2.825179 0.000000 6.581181 2.045910 3.207470 4.264325 4.402295 2.166621 2.992829 1.104145 3.150142 4.798529 7.250245 0.000000 6.555521 2.149298 2.644747 4.054905 4.563032 2.154578 2.673850 1.109264 3.373764 4.783465 7.396487 1.779239 0.000000 2.813346 5.804997 2.517514 1.026930 3.305817 3.345397 2.094464 4.628636 3.737912 2.109122 4.519890 5.013930 4.709801 0.000000 4.867746 2.542346 4.580651 3.803905 2.111916 2.154977 3.460758 2.787546 1.094056 3.286577 4.763729 3.330231 3.727640 4.830764 0.000000 2.472022 6.887227 6.519057 4.317312 2.808077 5.188411 5.345480 6.572051 4.088756 2.994663 1.098021 6.927981 7.332232 4.819089 4.431584 0.000000 2.471713 6.765198 6.517090 4.310507 2.784658 5.175432 5.339096 6.559396 4.068661 2.982417 1.098003 7.176298 7.166053 4.817014 4.410635 1.799401 0.000000 2.414800 8.234766 7.335293 4.996138 4.005832 6.373660 6.257554 7.841449 5.392403 3.776947 1.100787 8.317742 8.445092 5.221410 5.857707 1.816148 1.816279 0.000000 6.804827 0.991170 4.584751 4.977199 4.274422 2.739004 3.994751 2.019788 2.990561 5.068811 7.048921 2.876640 2.398934 5.881880 2.644348 6.924784 6.545343 8.130173 0.000000 1.9426140 0.5254349 0.4175720 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= 130 130 130 130 130 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 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 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 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 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= 3741 NPrTT= 18782 LenC2= 3451 LenP2D= 11855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.478065077318 -890.111826072543 0.366239004775 -890.629096580405 -0.517270507863 -890.675572757078 -0.046476176673 -890.730971915258 -0.055399158181 -890.741845659367 -0.010873744109 -890.742841976238 -0.000996316871 -890.742978164795 -0.000136188557 -890.742992095717 -0.000013930922 -890.742992543817 -0.000000448101 -890.743100200630 -0.000107656813 -890.743100180252 0.000000020377 -890.743100219040 -0.000000038788 -890.743100320792 -0.000000101752 -890.743100340296 -0.000000019504 -890.743100341087 -0.000000000791 -890.743100341113 -0.000000000026 -890.743100341113 0.000000000001 -890.743100341115 -0.000000000002 -890.743100341 19 8.880173744686e+02 -3.464396850577e+03 1.002377305963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36675593e+00 -2.40597257e-01 3.45185588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015766694 0.035270277 -0.000590649 -0.011523237 -0.025707733 0.009146835 -0.053858813 0.057886840 -0.007284840 0.002394609 -0.023851865 0.002018257 0.000777104 -0.003164667 0.000353527 -0.011419322 0.008447964 -0.005674691 0.053872898 -0.035170302 0.005315081 -0.006624389 0.005192346 -0.008670281 0.015497148 -0.006581124 0.001790316 -0.014179603 -0.005123645 -0.000904826 0.007125628 -0.033259086 0.002266893 0.000777892 0.005927254 0.000710636 0.004345726 0.003456556 -0.005919322 -0.002574707 -0.000002768 -0.000182745 -0.000812186 0.005112656 -0.000168734 -0.000945904 0.002020159 -0.001228371 -0.001175732 0.002145999 0.000852431 0.001107786 0.004380575 -0.000130601 0.001448408 0.003020564 0.008301085 0.057886840 0.016616516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.756142082855 -890.756174110329 -0.000032027474 -890.756172217638 0.000001892691 -890.756174827028 -0.000002609390 -890.756174897224 -0.000000070196 -890.756174926812 -0.000000029587 -890.756174931552 -0.000000004740 -890.756174931778 -0.000000000226 -890.756174931804 -0.000000000026 -890.756174931802 0.000000000003 -890.756174932 10 8.875065220168e+02 -3.446504267917e+03 9.937109139941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122915 -18.770742 -18.750260 -14.076673 -14.019920 -10.027735 -10.023510 -9.960050 -9.958313 -9.939422 -9.934760 -7.724321 -5.747803 -5.742062 -5.733717 -0.971817 -0.937968 -0.925541 -0.845514 -0.765635 -0.727488 -0.657670 -0.621527 -0.610620 -0.576269 -0.518170 -0.499461 -0.451665 -0.441952 -0.428164 -0.411148 -0.399504 -0.388958 -0.388346 -0.373358 -0.362630 -0.343601 -0.320655 -0.300890 -0.286802 -0.247926 -0.241725 -0.233250 -0.222263 -0.211654 -0.089327 -0.052774 -0.029501 0.001835 0.030235 0.055863 0.059389 0.095544 0.108450 0.115915 0.139743 0.147972 0.150271 0.160742 0.169603 0.183480 0.195839 0.204019 0.223234 0.239092 0.241670 0.247660 0.255174 0.272784 0.290182 0.301439 0.316100 0.323709 0.331701 0.346081 0.357960 0.367585 0.388373 0.416368 0.434032 0.434972 0.467383 0.503506 0.504849 0.524739 0.527371 0.568375 0.576716 0.580832 0.617044 0.644540 0.658759 0.684085 0.714974 0.743181 0.775547 0.785299 0.806146 0.812900 0.829621 0.854631 0.865405 0.912239 0.926568 0.933796 0.971870 1.019774 1.045269 1.056006 1.065957 1.081970 1.110479 1.167902 1.225879 1.246702 1.337568 1.455577 1.603777 1.697869 5.090624 5.103051 5.167983 7.384214 22.326494 22.404979 22.527658 22.544436 22.567093 22.667817 31.432010 31.515909 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22733 0.97789 1.00773 1.08865 0.82272 1.78910 1.79596 1.81026 0.21214 0.21104 0.20928 0.58282 0.67123 0.84765 0.32166 0.52112 0.92156 1.13237 0.85948 0.94906 0.90407 1.32393 1.08334 1.02554 0.53293 0.37939 0.24579 1.13253 0.85917 0.97395 0.85835 1.20558 1.12629 1.04214 0.38268 0.29226 0.38136 1.15922 0.83103 0.83558 0.72405 0.98403 0.99669 1.12459 0.07058 0.17586 0.43974 1.15967 0.83040 0.87954 0.73329 1.00378 1.04001 0.90936 0.03167 0.07585 0.30902 1.17435 0.81407 0.75496 0.39525 0.91599 0.88936 0.79942 -0.08811 -0.09582 0.25297 1.17452 0.81398 0.78738 0.23470 0.81066 0.91787 0.76683 0.08873 0.12712 0.17005 1.17436 0.81421 0.73995 0.65741 0.88581 0.78270 0.93516 0.12297 0.08771 0.21589 1.17443 0.81406 0.76462 0.52229 0.84912 0.97900 0.74944 0.11081 0.20297 0.21601 1.17442 0.81432 0.77172 0.48732 0.87555 0.87197 0.79740 0.02935 0.16420 0.22066 1.17430 0.81431 0.73122 0.81422 0.92217 0.79556 0.97027 0.20095 0.12538 0.25518 0.51065 0.23914 0.50898 0.25858 0.48291 0.17165 0.51147 0.20524 0.50445 0.20586 0.50436 0.20666 0.50512 0.24804 0.48884 0.17096 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 N N C C C C C C H H H H H H H H 0.240803 -0.435921 -0.254308 -0.341390 0.027393 0.187574 0.108157 -0.416163 -0.382750 -0.206920 -0.803570 0.250212 0.232436 0.345436 0.283290 0.289698 0.288983 0.246844 0.340194 0.00000 1.35509667e+00 -3.76463966e-01 6.08859918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4443 -0.9569 1.5476 3.8954 -68.8237 -78.7119 -69.9373 -0.1531 -3.8103 -1.1698 3.6673 -6.2209 2.5536 -0.1531 -3.8103 -1.1698 -12.9938 -12.9992 23.6823 5.4391 -12.6213 22.3642 -38.8844 -11.0899 15.0922 0.5176 -2356.0979 -697.2045 -117.4349 -209.3439 -40.7719 -33.4214 52.0531 -43.4388 48.7537 -604.7247 -417.9616 -126.8373 3.6672 -43.5221 -8.5382 0 -890.7561749 6.356E-9 4.833E-5 2.7265118,-4.625082,1.8985702,-0.1138333,-2.8329008,-0.8697187 C01 [X(C6H8N2O2S1)] 1.3550967 -0.376464 0.6088599 @ 0.000049890 0.000036034 0.000009104 0.000063231 -0.000044758 0.000015321 -0.000058281 0.000088013 -0.000000715 -0.000006292 0.000027609 0.000022739 0.000024982 0.000027054 0.000040103 -0.000021138 0.000094394 -0.000004501 0.000121897 -0.000202365 0.000014763 -0.000004102 0.000054702 0.000003398 0.000021237 -0.000056806 -0.000076795 -0.000131992 0.000010966 -0.000044039 0.000024858 -0.000045821 0.000013841 -0.000010397 -0.000034058 0.000015494 0.000000185 -0.000014990 0.000007825 -0.000012840 -0.000004994 0.000002166 -0.000012983 0.000008046 0.000027061 0.000001762 0.000017701 -0.000002085 -0.000001400 0.000015866 -0.000004973 -0.000004704 0.000012603 -0.000000892 -0.000043912 0.000010805 -0.000037818 164.14139999999998 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295772 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28652.inp" -scrdir="/scratch/" chk=000295772-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 000295772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000058 0.036022 0.010376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.5306659203 134 308 134 45 45 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 0 164.14139999999998 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.842699 0.000000 5.055067 4.356205 0.000000 2.724169 4.893769 2.344052 0.000000 2.756002 4.268212 4.159788 2.381782 0.000000 4.599684 2.488807 2.443516 2.422098 2.462832 0.000000 4.106396 3.809012 1.267263 1.437381 2.895909 1.463892 0.000000 6.116332 1.467659 2.939635 3.815787 3.861749 1.516883 2.547104 0.000000 4.035271 2.883820 3.657008 2.710984 1.395322 1.388302 2.461199 2.557864 0.000000 1.820463 5.051742 3.620024 1.384855 1.327260 2.781551 2.484366 4.298419 2.320567 0.000000 1.880338 7.136263 6.438847 4.133923 2.914274 5.312220 5.303039 6.763696 4.295706 2.825179 0.000000 6.581181 2.045911 3.207469 4.264326 4.402295 2.166621 2.992829 1.104145 3.150142 4.798530 7.250245 0.000000 6.555522 2.149299 2.644747 4.054906 4.563033 2.154579 2.673850 1.109264 3.373764 4.783465 7.396487 1.779239 0.000000 2.813347 5.804997 2.517514 1.026930 3.305817 3.345397 2.094464 4.628636 3.737912 2.109122 4.519890 5.013929 4.709801 0.000000 4.867745 2.542346 4.580651 3.803905 2.111916 2.154976 3.460758 2.787546 1.094056 3.286578 4.763729 3.330232 3.727640 4.830764 0.000000 2.472022 6.887227 6.519057 4.317312 2.808077 5.188410 5.345480 6.572051 4.088757 2.994663 1.098021 6.927981 7.332233 4.819089 4.431583 0.000000 2.471713 6.765198 6.517090 4.310506 2.784658 5.175432 5.339096 6.559396 4.068661 2.982417 1.098003 7.176298 7.166053 4.817014 4.410634 1.799401 0.000000 2.414800 8.234767 7.335293 4.996138 4.005832 6.373660 6.257554 7.841449 5.392404 3.776947 1.100787 8.317743 8.445093 5.221411 5.857708 1.816149 1.816280 0.000000 6.804827 0.991170 4.584751 4.977199 4.274422 2.739003 3.994750 2.019788 2.990561 5.068811 7.048921 2.876640 2.398933 5.881880 2.644348 6.924784 6.545343 8.130174 0.000000 C6H8N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,9,8,6,7,10,5,4,2,3,1/CRV:2.3,4.3,5.3,6.3,7.2,10.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;;s3s4s6;s2s6;s5s6;s1s4s5;s1;s8;s8;s4;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.9426143 0.5254349 0.4175720 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= 3741 NPrTT= 18782 LenC2= 3451 LenP2D= 11855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.489852043306 -889.716117173610 0.773734869696 -890.349658195809 -0.633541022198 -890.708210707049 -0.358552511241 -890.708307210296 -0.000096503246 -890.754266460227 -0.045959249931 -890.755787854455 -0.001521394227 -890.756135175308 -0.000347320853 -890.756172499986 -0.000037324678 -890.756176684785 -0.000004184800 -890.756189569537 -0.000012884751 -890.756189680824 -0.000000111287 -890.756189633105 0.000000047718 -890.756189748205 -0.000000115100 -890.756189769611 -0.000000021406 -890.756189769919 -0.000000000308 -890.756189769979 -0.000000000060 -890.756189769998 -0.000000000019 -890.756189769975 0.000000000023 -890.756189770 19 8.875064602314e+02 -3.446504163874e+03 9.937108479520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 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= 6.67D-15 1.67D-09 XBig12= 3.59D+02 1.42D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 1.15D+02 2.61D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 1.07D+00 1.38D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 7.30D-04 2.75D-03. 45 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 1.59D-07 7.76D-05. 8 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 1.26D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.06D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.573 10.886 107.425 1.875 -0.642 52.062 287.158 36.856 244.286 5.621 -4.419 79.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.800S 2018-04-18T04:20:25.000+02:00 -88.12292 -18.77074 -18.75026 -14.07667 -14.01992 -10.02774 -10.02352 -9.96006 -9.95831 -9.93942 -9.93476 -7.72432 -5.74781 -5.74206 -5.73372 -0.97182 -0.93797 -0.92554 -0.84551 -0.76564 -0.72749 -0.65767 -0.62153 -0.61062 -0.57627 -0.51817 -0.49946 -0.45166 -0.44195 -0.42817 -0.41115 -0.39950 -0.38896 -0.38834 -0.37336 -0.36263 -0.34360 -0.32065 -0.30089 -0.28680 -0.24793 -0.24173 -0.23325 -0.22227 -0.21165 -0.08933 -0.05278 -0.02950 0.00184 0.03023 0.05586 0.05939 0.09553 0.10845 0.11592 0.13974 0.14797 0.15027 0.16074 0.16960 0.18347 0.19584 0.20402 0.22320 0.23908 0.24168 0.24765 0.25517 0.27274 0.29015 0.30143 0.31608 0.32373 0.33171 0.34609 0.35798 0.36758 0.38837 0.41637 0.43406 0.43494 0.46741 0.50354 0.50485 0.52473 0.52736 0.56836 0.57669 0.58084 0.61706 0.64454 0.65876 0.68411 0.71497 0.74319 0.77554 0.78531 0.80614 0.81288 0.82961 0.85462 0.86540 0.91221 0.92657 0.93379 0.97187 1.01978 1.04528 1.05600 1.06593 1.08196 1.11046 1.16790 1.22588 1.24666 1.33755 1.45554 1.60377 1.69787 5.09062 5.10307 5.16798 7.38421 22.32649 22.40498 22.52767 22.54443 22.56710 22.66781 31.43201 31.51591 41.46551 41.55421 191.63613 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 N N C C C C C C H H H H H H H H 0.240728 -0.435914 -0.254284 -0.341411 0.027460 0.187601 0.108145 -0.416106 -0.382799 -0.206950 -0.803528 0.250202 0.232429 0.345440 0.283294 0.289686 0.288976 0.246834 0.340197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.240728 -0.095717 -0.254284 0.004029 0.027460 0.187601 0.108145 0.066525 -0.099506 -0.206950 0.021968 0.00000 -1.34207228e+00 -5.79020591e-01 -4.60559625e-01 1.58573287e+02 1.08856837e+01 1.07424936e+02 1.87536462e+00 -6.41627976e-01 5.20618134e+01 -5.8849 -0.0015 0.0009 0.0026 6.0236 9.7474 54.8891 62.5160 81.1143 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 54.8605 62.5099 81.1095 99.8987 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