Gaussian 09 GINC-KIMIK2070 CBGUSER 000146480 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1313 0 1 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23623.inp" -scrdir="/scratch/" chk=000146480.chk nprocshared=4 mem=3GB #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 000146480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 7 9 8 6 15 16 8 17 18 6 7 10 11 8 12 13 14 19 20 21 1.8179 1.8072 1.2287 1.4613 1.0191 1.019 1.3793 1.0146 1.015 1.5384 1.5312 1.099 1.0988 1.5232 1.0971 1.0949 1.0938 1.0931 1.0931 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 6 6 15 8 8 17 6 6 6 7 7 10 3 3 3 5 5 8 1 1 1 5 5 13 2 2 4 1 1 1 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 15 16 16 17 18 18 7 10 11 10 11 11 5 8 12 8 12 12 5 13 14 13 14 14 4 6 6 19 20 21 20 21 21 98.2771 109.9944 109.9427 106.6925 120.8645 122.5005 116.6336 114.0949 109.238 108.3563 109.2834 108.9877 106.6114 111.9019 108.4172 107.8663 111.8958 107.8709 108.7677 110.5387 108.9131 108.39 109.8356 110.6579 108.4508 123.1727 123.9527 112.874 110.4222 110.4348 109.2351 109.7079 108.4971 108.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 9 9 9 7 7 7 15 15 15 16 16 16 17 17 18 18 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 3 3 5 5 12 12 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 9 9 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 13 14 19 20 21 5 8 12 5 8 12 2 6 2 6 3 8 12 3 8 12 3 8 12 1 13 14 1 13 14 1 13 14 2 4 2 4 2 4 178.3751 -60.8676 56.9378 60.4878 -61.0282 179.7277 -61.8557 62.0275 179.6484 -179.0608 -55.1776 62.4432 -0.2315 -179.9597 179.3206 -0.4076 -175.7601 62.3312 -57.2669 61.6089 -60.2998 -179.8979 -54.1647 -176.0734 64.3285 179.6555 59.4493 -60.2583 -57.7382 -177.9444 62.348 58.4094 -61.7968 178.4956 -93.2328 86.4929 30.654 -149.6202 149.7237 -30.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16514 LenC2= 3184 LenP2D= 10886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.85D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00229 0.00275 0.00281 0.00354 0.00774 0.01472 0.01931 0.02996 0.03519 0.03874 0.04795 0.04950 0.05021 0.05421 0.05509 0.06151 0.08410 0.09742 0.10231 0.11032 0.12174 0.13533 0.14623 0.15371 0.15814 0.16003 0.16045 0.16081 0.16185 0.17211 0.17769 0.20972 0.22128 0.23003 0.23877 0.25013 0.25237 0.25308 0.29225 0.29716 0.31318 0.33808 0.33865 0.34047 0.34252 0.34395 0.34448 0.34459 0.34739 0.37320 0.44419 0.44600 0.45223 0.45336 0.49745 0.85998 RFO step: Lambda=-2.76983313D-09. 1 2 0.00046676 0.00000016 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.58115 3.55621 2.39527 2.78985 1.94506 1.94172 2.61864 1.92910 1.92480 2.93381 2.90570 2.09240 2.08856 2.93803 2.09487 2.09102 2.08663 2.08314 2.08284 2.08104 1.72077 1.93469 1.97479 1.92614 2.07690 2.12827 2.07800 1.98308 1.89284 1.86542 1.91118 1.92855 1.87941 1.89937 1.94820 1.88432 1.91569 1.89844 1.91690 1.90156 1.88282 1.88165 1.94289 1.94658 1.90622 2.13241 2.11986 2.03089 1.92994 1.92660 1.86119 1.92523 1.90951 1.91021 3.05458 -1.11719 0.93941 1.06655 -1.06875 3.14099 -1.15422 0.96272 3.07119 2.95446 -1.21179 0.89668 -0.01074 3.13893 3.13556 0.00206 -3.08328 1.06321 -1.03445 1.07044 -1.06626 3.11926 -0.95137 -3.08806 1.09746 3.05601 0.98178 -1.15215 -1.10791 3.10104 0.96711 0.95946 -1.11478 3.03448 -0.83496 2.29861 1.27247 -1.87714 -2.92431 0.20926 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00019 0.00019 0.00018 0.00016 0.00016 0.00015 -0.00002 0.00012 0.00006 0.00019 0.00002 0.00007 0.00003 0.00005 0.00009 0.00005 0.00003 0.00007 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00057 -0.00071 -0.00061 -0.00074 -0.00056 -0.00070 0.00000 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00009 0.00008 0.00006 0.00005 0.00005 -0.00007 -0.00010 -0.00008 0.00005 0.00002 0.00004 -0.00005 -0.00005 0.00002 0.00002 -0.00014 -0.00013 -0.00014 -0.00017 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00017 0.00002 0.00002 -0.00001 0.00007 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 0.00012 0.00009 0.00010 0.00020 0.00018 0.00019 -0.00007 0.00007 0.00008 0.00021 -0.00012 -0.00006 -0.00011 -0.00012 -0.00007 -0.00012 -0.00013 -0.00007 -0.00012 -0.00005 -0.00002 -0.00007 -0.00003 0.00000 -0.00005 -0.00005 -0.00002 -0.00007 -0.00075 -0.00088 -0.00077 -0.00090 -0.00073 -0.00087 3.58117 3.55623 2.39526 2.78992 1.94508 1.94175 2.61864 1.92910 1.92481 2.93377 2.90572 2.09241 2.08857 2.93800 2.09487 2.09102 2.08664 2.08314 2.08284 2.08105 1.72079 1.93466 1.97477 1.92611 2.07689 2.12830 2.07799 1.98308 1.89286 1.86543 1.91118 1.92854 1.87940 1.89938 1.94815 1.88432 1.91569 1.89845 1.91694 1.90154 1.88280 1.88164 1.94291 1.94660 1.90624 2.13243 2.11982 2.03091 1.92993 1.92659 1.86118 1.92525 1.90951 1.91021 3.05467 -1.11710 0.93950 1.06663 -1.06868 3.14106 -1.15410 0.96281 3.07129 2.95466 -1.21162 0.89686 -0.01081 3.13900 3.13564 0.00227 -3.08340 1.06315 -1.03456 1.07031 -1.06633 3.11915 -0.95149 -3.08814 1.09734 3.05596 0.98175 -1.15222 -1.10794 3.10104 0.96707 0.95940 -1.11480 3.03441 -0.83571 2.29773 1.27170 -1.87804 -2.92504 0.20839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.002658 0.000467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.874909e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 7 9 8 6 15 16 8 17 18 6 7 10 11 8 12 13 14 19 20 21 1.8951 1.8819 1.2675 1.4763 1.0293 1.0275 1.3857 1.0208 1.0186 1.5525 1.5376 1.1073 1.1052 1.5547 1.1086 1.1065 1.1042 1.1024 1.1022 1.1012 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 6 6 15 8 8 17 6 6 6 7 7 10 3 3 3 5 5 8 1 1 1 5 5 13 2 2 4 1 1 1 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 15 16 16 17 18 18 7 10 11 10 11 11 5 8 12 8 12 12 5 13 14 13 14 14 4 6 6 19 20 21 20 21 21 98.5928 110.8497 113.1469 110.3598 118.9976 121.941 119.0608 113.6223 108.4519 106.881 109.5028 110.4981 107.6822 108.8259 111.6235 107.9635 109.761 108.7727 109.8305 108.9513 107.8778 107.8105 111.3196 111.5307 109.2185 122.1783 121.4588 116.3612 110.5773 110.3859 106.6384 110.3076 109.4067 109.4469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 9 9 9 7 7 7 15 15 15 16 16 16 17 17 18 18 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 3 3 5 5 12 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 9 9 9 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 13 14 19 20 21 5 8 12 5 8 12 2 6 2 6 3 8 12 3 8 12 3 8 12 1 13 14 1 13 14 1 13 14 2 4 2 4 2 175.0145 -64.01 53.8241 61.1088 -61.2348 179.9653 -66.1318 55.1597 175.9661 169.2778 -69.4306 51.3758 -0.6156 179.8477 179.6546 0.1179 -176.6588 60.9176 -59.2697 61.3315 -61.0921 178.7207 -54.5092 -176.9329 62.8799 175.0964 56.2516 -66.0134 -63.4786 177.6765 55.4115 54.9727 -63.8721 173.8629 -47.8398 131.7005 72.9074 -107.5524 -167.5506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676764 0.000000 5.236333 3.202413 0.000000 5.856529 2.294936 3.110818 0.000000 2.757224 2.884332 2.485763 3.703417 0.000000 4.180260 2.433247 1.461266 2.419911 1.538387 0.000000 1.817886 3.286483 3.861087 4.083378 1.531164 2.575729 0.000000 4.759514 1.228722 2.421163 1.379267 2.536666 1.523246 3.094813 0.000000 1.807160 5.487612 6.585840 6.464780 4.149676 5.313479 2.741610 5.601735 0.000000 2.915329 2.695916 2.749141 4.116325 1.098957 2.165280 2.159526 2.777531 4.442268 0.000000 2.916731 3.933264 2.678176 4.521043 1.098763 2.153733 2.155579 3.469967 4.460298 1.762209 0.000000 4.459555 3.242342 2.079093 2.497953 2.146191 1.097104 2.777843 2.144585 5.384475 3.055910 2.483466 0.000000 2.407066 3.946919 4.147595 4.155931 2.163592 2.822636 1.094941 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-0.00539 -0.00027 -0.00046 0.00754 0.00027 0.02524 0.13796 0.24107 -0.12095 -0.60437 0.65215 0.45358 -0.23188 -0.43133 -0.99901 0.02953 -0.51980 -0.59894 -0.61896 0.44717 0.23444 1.26341 0.21793 0.08419 -0.23987 0.03738 0.47161 0.65999 0.03529 0.44496 -0.04209 -0.52664 0.94449 -0.14617 0.87719 -0.02797 0.37183 -0.91604 -0.18043 0.29747 -0.18058 0.13693 0.46404 0.38188 -0.16956 0.03235 -0.13504 -0.04814 -0.50531 0.40587 0.61111 1.01584 -0.40386 0.65354 0.34687 -0.19689 0.42206 0.31797 0.04822 -0.16678 -0.00129 1.49369 0.24374 -0.13387 2.05197 -1.09732 -0.26016 0.04520 0.07846 -0.17060 -0.15977 0.09348 0.00078 0.02795 -0.01463 0.09481 -0.04469 -0.09648 -0.10115 -0.01880 -0.02973 0.00274 -0.02143 0.00826 0.01933 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S 0.74100 1.22742 0.97666 1.00950 1.06806 0.85498 1.78978 1.80038 1.80721 0.21230 0.21081 0.20989 0.58951 0.72351 0.80872 0.31062 0.62331 0.80972 1.13245 0.85925 0.97131 0.83451 1.13323 1.20904 1.06481 0.39163 0.38376 0.24748 1.15941 0.83092 0.84920 0.78984 0.94556 1.12655 0.98768 0.17047 0.46747 0.17582 1.15913 0.83127 0.82677 0.72441 1.10622 1.02360 1.01654 0.41416 0.27184 0.24679 1.17425 0.81421 0.72335 0.62060 0.83965 0.90797 0.93147 0.05576 0.13780 0.15755 1.17430 0.81408 0.73389 0.56382 0.85950 0.83255 0.92728 0.08311 0.04906 0.23158 1.17424 0.81421 0.71418 0.78646 0.83197 0.92954 0.92348 0.08060 0.22237 0.25568 1.17454 0.81408 0.79363 0.22588 0.78102 0.88085 0.83327 0.11841 0.13698 0.04344 1.17418 0.81437 0.72249 0.80696 0.92133 0.88605 0.93407 0.21450 0.17961 0.22643 0.51131 0.25656 0.51244 0.24810 0.52265 0.25371 0.51598 0.24200 0.51427 0.19452 0.50594 0.22356 0.51114 0.23022 0.49132 0.17875 0.49676 0.18976 0.51190 0.23536 0.51128 0.22899 0.50919 0.23322 2.7860 -1.6963 3.8021 5.0095 -51.2011 -67.4324 -63.0773 1.9476 2.7487 -6.1164 9.3692 -6.8622 -2.5070 1.9476 2.7487 -6.1164 98.8763 -34.2130 11.3541 28.8483 -31.4006 20.4647 34.8181 2.4200 0.4183 -12.3334 -1914.5780 -472.9752 -193.7719 46.0208 5.5193 -44.1242 -4.6469 -11.7169 1.3110 -422.5827 -380.4648 -111.7478 -23.4751 -0.0155 8.7928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298886 0.000000 5.247817 2.946134 0.000000 5.335081 2.323286 3.613665 0.000000 2.801469 3.144676 2.463542 3.468899 0.000000 4.244714 2.465918 1.476326 2.500141 1.552506 0.000000 1.895062 3.776547 3.855378 3.480016 1.537629 2.586055 0.000000 4.826775 1.267524 2.507669 1.385725 2.541581 1.554737 3.062828 0.000000 1.881867 6.215243 6.688014 5.789990 4.257671 5.447825 2.863278 5.688096 0.000000 2.999232 2.896758 2.703502 3.916676 1.107252 2.173580 2.174191 2.767027 4.544212 0.000000 2.933653 4.112345 2.622382 4.373621 1.105220 2.151349 2.185407 3.479302 4.581176 1.786315 0.000000 4.529046 3.343436 2.101886 2.564889 2.178735 1.108558 2.820060 2.194419 5.557223 3.084701 2.486336 0.000000 2.470447 4.384038 4.168878 3.490871 2.196784 2.832077 1.106520 3.416583 3.030486 3.104200 2.570813 2.615018 0.000000 2.467914 3.336196 4.253406 3.038815 2.197676 2.910235 1.104199 2.786596 2.928876 2.504999 3.109608 3.270018 1.802226 0.000000 5.406351 2.664807 1.029279 3.991153 2.726415 2.078612 4.170490 2.694590 6.911912 2.529944 3.002575 2.972058 4.708911 4.438172 0.000000 6.171727 3.303847 1.027516 3.714289 3.383833 2.104262 4.657513 2.835500 7.517296 3.692968 3.535743 2.387190 4.822036 4.989184 1.688524 0.000000 5.992768 2.561976 4.454576 1.020834 4.327016 3.440234 4.221154 2.081790 6.256842 4.625241 5.298165 3.582649 4.292508 3.565950 4.694268 4.497604 0.000000 5.335572 3.242005 3.863817 1.018559 3.618968 2.667854 3.467921 2.109771 5.687885 4.309235 4.367751 2.296869 3.156056 3.221522 4.455273 3.907699 1.757750 0.000000 2.492959 6.531409 6.823336 5.717672 4.502409 5.514354 3.036869 5.815539 1.102353 5.021491 4.759148 5.402812 2.789169 3.205346 7.199165 7.563995 6.221127 5.427664 0.000000 2.490240 5.839998 6.802590 5.461835 4.449097 5.507326 3.035199 5.441886 1.102193 4.605483 5.004694 5.716170 3.346424 2.683027 6.942761 7.602948 5.765899 5.486340 1.809245 0.000000 2.437401 7.170380 7.577569 6.876098 5.118182 6.415061 3.838048 6.713500 1.101239 5.305516 5.319501 6.552950 4.038987 3.956881 7.752744 8.449689 7.330464 6.786774 1.798509 1.798824 0.000000 2.2461558 0.6042419 0.5311454 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 16514 LenC2= 3183 LenP2D= 10838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.33D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -779.680245275384 -779.640532406551 0.039712868833 -779.855581369146 -0.215048962595 -779.786670452631 0.068910916516 -779.913939903567 -0.127269450936 -779.943179175060 -0.029239271494 -779.943451889817 -0.000272714757 -779.943527653575 -0.000075763758 -779.943530408718 -0.000002755143 -779.943677524581 -0.000147115863 -779.943677587539 -0.000000062958 -779.943677545904 0.000000041636 -779.943677640524 -0.000000094620 -779.943677648989 -0.000000008465 -779.943677649053 -0.000000000063 -779.943677649063 -0.000000000010 -779.943677649060 0.000000000003 -779.943677649 17 7.776399153362e+02 -2.915130088387e+03 8.189861474716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29196322. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09608322e+00 -6.67364727e-01 1.49586540e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009438091 0.028745892 -0.021150895 -0.010262795 -0.022218002 -0.047009158 0.005037970 0.011609854 -0.003756628 0.010301061 -0.006980386 0.008410850 0.001151218 0.004429486 -0.002344371 -0.015983895 -0.001765053 0.005459912 0.020374439 -0.005415563 0.006668791 0.001085294 0.008679961 0.038186310 -0.009953446 -0.014045837 0.007448549 0.000918554 -0.001914460 -0.005744777 0.001215901 0.005157020 0.002184007 -0.000197490 0.001045434 0.007775534 -0.000535623 -0.000371215 0.008556346 0.002686562 -0.006442921 -0.002393684 -0.002531690 0.005276743 -0.011715750 0.010285387 0.003081419 0.006820663 0.001705800 -0.004178186 -0.004860262 -0.001842496 0.002324234 0.003453679 -0.000672314 -0.001760459 0.007200017 0.001259890 -0.007081988 -0.000973588 -0.004604236 0.001824027 -0.002215545 0.047009158 0.011309051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.955773955012 -779.955801712831 -0.000027757818 -779.955801789537 -0.000000076707 -779.955801821472 -0.000000031935 -779.955801849746 -0.000000028274 -779.955801854665 -0.000000004918 -779.955801854712 -0.000000000047 -779.955801854704 0.000000000008 -779.955801855 8 7.770058113234e+02 -2.897155726347e+03 8.104066992582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29195540. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -88.069145 -18.737592 -14.032569 -13.979821 -10.005080 -9.947628 -9.923777 -9.914683 -9.901883 -7.669794 -5.693439 -5.688782 -5.678119 -0.949598 -0.835399 -0.812345 -0.731841 -0.684832 -0.627664 -0.577984 -0.538230 -0.523353 -0.494355 -0.463254 -0.428430 -0.407999 -0.402381 -0.378651 -0.376142 -0.368479 -0.348493 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0.00161 0.07237 0.03125 0.26037 -0.53582 -0.47694 0.65899 0.28142 0.01050 -0.64675 -0.84780 0.29558 0.92301 0.17870 0.13117 0.58103 1.14310 -0.48706 -0.01731 0.07803 -0.22568 0.31689 0.62189 0.31614 -0.12823 -0.11897 0.28973 -0.31202 0.99156 -0.36123 0.22998 -0.05460 -0.55695 0.82265 -0.12719 -0.15387 0.24675 0.07072 -0.41732 0.18495 -0.00588 -0.44414 0.09681 -0.17381 -0.39310 -0.08896 -0.64994 0.98403 0.34920 -0.62378 0.02318 -0.51038 0.35036 0.13374 0.08611 0.08429 -0.44669 -0.61828 -0.81352 -2.06042 1.13128 -0.42209 0.42613 -0.12771 0.06887 0.05100 0.21732 0.00752 0.00620 -0.01274 0.00263 0.08081 -0.05411 -0.10699 -0.09334 -0.01483 -0.02118 -0.00239 -0.02129 0.00632 0.01648 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S 0.74105 1.22735 0.97763 1.00903 1.07269 0.87193 1.78891 1.79803 1.80795 0.21278 0.21148 0.21005 0.57285 0.68847 0.81420 0.35153 0.61581 0.85872 1.13252 0.85919 0.97395 0.84814 1.05122 1.27658 1.04945 0.38159 0.44482 0.23938 1.15936 0.83107 0.83886 0.78563 0.98424 1.11513 0.96351 0.22572 0.46369 0.17968 1.15916 0.83127 0.82756 0.72387 1.15604 0.99646 0.98189 0.51723 0.23371 0.18559 1.17429 0.81420 0.72553 0.62008 0.83290 0.90594 0.92188 0.04477 0.14070 0.16406 1.17438 0.81412 0.73270 0.57216 0.85648 0.81889 0.91015 0.07378 0.07237 0.20608 1.17435 0.81422 0.71464 0.78934 0.79986 0.91734 0.91601 0.10403 0.20441 0.25557 1.17463 0.81405 0.79300 0.26629 0.73321 0.88149 0.83633 0.16236 0.12117 0.02146 1.17428 0.81440 0.72186 0.81159 0.90826 0.85680 0.92623 0.21823 0.18066 0.23127 0.50868 0.25632 0.50880 0.24355 0.51781 0.27281 0.51128 0.25262 0.51126 0.21751 0.49650 0.21752 0.50290 0.22902 0.48734 0.17983 0.49301 0.19445 0.50811 0.24114 0.50769 0.23666 0.50629 0.23915 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C H H H H H H H H H H H H 0.169549 -0.256850 -0.546893 -0.612767 -0.344361 -0.231113 -0.689768 0.196011 -0.843577 0.234995 0.247652 0.209386 0.236102 0.271229 0.285985 0.268086 0.332830 0.312536 0.250752 0.255655 0.254563 0.00000 2.83511548e-01 -9.64875840e-01 1.71982565e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7206 -2.4525 4.3714 5.0639 -60.7512 -63.4482 -62.7910 4.8010 4.6226 -6.1150 1.5789 -1.1180 -0.4609 4.8010 4.6226 -6.1150 58.4232 -47.8524 12.9046 28.8478 -16.4247 18.8118 22.9267 -2.2203 3.0947 -10.3863 -1937.4403 -514.1309 -209.7721 77.3090 55.0434 -77.3811 18.7531 55.6579 13.2141 -414.2532 -404.4468 -114.3671 -15.3189 28.8344 3.2799 0 -779.9558019 9.243E-9 5.17E-6 1.1738623,-0.8312195,-0.3426428,3.5694158,3.4368176,-4.5463308 C01 [X(C5H12N2O1S1)] 0.2835115 -0.9648758 1.7198257 @ 0.000000657 0.000000992 -0.000004798 -0.000000181 0.000005404 0.000009626 -0.000006303 0.000016420 0.000002053 0.000005800 0.000010483 -0.000001416 0.000009458 -0.000002979 -0.000003374 -0.000006034 -0.000008994 0.000002294 0.000000695 -0.000004541 -0.000000164 -0.000004158 -0.000008689 0.000004932 -0.000000521 -0.000008299 0.000001268 0.000000006 -0.000001496 -0.000004171 -0.000002098 -0.000000359 -0.000004754 -0.000004500 0.000004212 -0.000000495 -0.000003969 0.000002946 -0.000000690 -0.000001112 -0.000002696 0.000000618 0.000004776 -0.000005784 -0.000011418 0.000009255 -0.000000067 0.000001130 0.000000080 0.000002521 0.000009082 -0.000000954 0.000002362 0.000009545 -0.000000669 0.000002684 -0.000003063 0.000001019 -0.000001998 -0.000000728 -0.000001244 -0.000002122 -0.000005479 136.1313 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000146480 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1313 0 1 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24252.inp" -scrdir="/scratch/" chk=000146480-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 000146480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 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 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| 0.000146 0.000044 0.041110 0.010127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.7874295532 122 276 122 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298887 0.000000 5.247817 2.946134 0.000000 5.335081 2.323285 3.613665 0.000000 2.801470 3.144676 2.463542 3.468899 0.000000 4.244714 2.465917 1.476326 2.500140 1.552505 0.000000 1.895062 3.776548 3.855378 3.480016 1.537629 2.586055 0.000000 4.826775 1.267524 2.507669 1.385725 2.541581 1.554736 3.062828 0.000000 1.881867 6.215243 6.688014 5.789989 4.257671 5.447824 2.863278 5.688096 0.000000 2.999232 2.896759 2.703502 3.916675 1.107252 2.173579 2.174191 2.767027 4.544211 0.000000 2.933653 4.112345 2.622382 4.373620 1.105219 2.151349 2.185406 3.479301 4.581176 1.786315 0.000000 4.529047 3.343437 2.101887 2.564890 2.178735 1.108559 2.820061 2.194419 5.557223 3.084701 2.486336 0.000000 2.470447 4.384039 4.168878 3.490871 2.196784 2.832077 1.106521 3.416583 3.030486 3.104200 2.570813 2.615018 0.000000 2.467914 3.336197 4.253406 3.038815 2.197677 2.910235 1.104200 2.786596 2.928876 2.504998 3.109608 3.270019 1.802227 0.000000 5.406351 2.664807 1.029279 3.991152 2.726415 2.078611 4.170490 2.694590 6.911911 2.529943 3.002574 2.972058 4.708912 4.438172 0.000000 6.171727 3.303847 1.027516 3.714289 3.383832 2.104263 4.657513 2.835501 7.517296 3.692968 3.535743 2.387191 4.822037 4.989185 1.688525 0.000000 5.992768 2.561976 4.454576 1.020834 4.327016 3.440233 4.221154 2.081790 6.256841 4.625241 5.298164 3.582649 4.292508 3.565950 4.694268 4.497604 0.000000 5.335573 3.242005 3.863817 1.018559 3.618968 2.667854 3.467921 2.109771 5.687885 4.309235 4.367750 2.296869 3.156056 3.221522 4.455273 3.907699 1.757749 0.000000 2.492959 6.531409 6.823336 5.717671 4.502409 5.514354 3.036868 5.815539 1.102353 5.021491 4.759147 5.402812 2.789168 3.205345 7.199164 7.563994 6.221126 5.427664 0.000000 2.490239 5.839997 6.802590 5.461834 4.449097 5.507325 3.035198 5.441885 1.102192 4.605482 5.004693 5.716170 3.346424 2.683026 6.942760 7.602948 5.765898 5.486339 1.809245 0.000000 2.437401 7.170380 7.577569 6.876097 5.118183 6.415060 3.838047 6.713499 1.101239 5.305516 5.319501 6.552950 4.038987 3.956881 7.752744 8.449689 7.330464 6.786774 1.798508 1.798824 0.000000 C5H12N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,5,7,6,8,3,4,2,1/CRV:5.3,8.1/rA:21SO1NNCCCC3CHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s4s6;s1;s5;s5;s6;s7;s7;s3;s3;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2461561 0.6042419 0.5311454 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= 16514 LenC2= 3183 LenP2D= 10838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.33D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -779.695308179808 -779.608976786823 0.086331392985 -779.850823438342 -0.241846651519 -779.803988481530 0.046834956812 -779.927527488832 -0.123539007302 -779.954859754788 -0.027332265956 -779.955603153100 -0.000743398312 -779.955702062527 -0.000098909426 -779.955707937177 -0.000005874650 -779.955804210813 -0.000096273636 -779.955804292590 -0.000000081777 -779.955804285476 0.000000007114 -779.955804324312 -0.000000038836 -779.955804335668 -0.000000011356 -779.955804336146 -0.000000000477 -779.955804336153 -0.000000000007 -779.955804336164 -0.000000000011 -779.955804336 17 7.770058014491e+02 -2.897155727074e+03 8.104066917352e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29195744. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29189302. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.97D-15 1.52D-09 XBig12= 9.81D+01 4.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 2.57D+01 8.79D-01. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 4.86D-02 3.31D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 2.63D-05 6.34D-04. 32 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 1.40D-09 5.49D-06. 3 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 3.54D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.926 -5.633 87.685 -0.770 -5.908 72.616 145.398 -7.016 145.561 2.063 -18.380 141.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.400S 2017-07-20T22:31:29.000+02:00 -88.06914 -18.73759 -14.03257 -13.97982 -10.00508 -9.94763 -9.92378 -9.91468 -9.90189 -7.66979 -5.69344 -5.68878 -5.67812 -0.94959 -0.83540 -0.81235 -0.73184 -0.68484 -0.62767 -0.57798 -0.53823 -0.52335 -0.49436 -0.46326 -0.42843 -0.40800 -0.40238 -0.37865 -0.37614 -0.36848 -0.34849 -0.34445 -0.32224 -0.30523 -0.30032 -0.26873 -0.23771 -0.21409 -0.18445 -0.18071 -0.03131 0.00819 0.02405 0.04888 0.06932 0.08817 0.09229 0.11605 0.12659 0.14298 0.15235 0.15620 0.16350 0.16616 0.17166 0.18850 0.19393 0.21676 0.22202 0.22795 0.25480 0.26169 0.27218 0.29542 0.30369 0.31152 0.34070 0.35022 0.37111 0.39585 0.39749 0.41570 0.45026 0.46122 0.46690 0.49079 0.50595 0.52303 0.53592 0.55407 0.59675 0.62185 0.62839 0.68599 0.71043 0.76279 0.78495 0.79204 0.81214 0.85753 0.88062 0.89208 0.91872 0.95068 0.96724 1.00279 1.02663 1.03778 1.04809 1.06601 1.09660 1.10888 1.12201 1.13960 1.21533 1.32711 1.38196 1.46518 1.71480 5.15123 5.15260 5.24550 7.37198 22.41561 22.52929 22.55779 22.60685 22.65648 31.43523 31.48166 41.55561 191.60681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C H H H H H H H H H H H H 0.169501 -0.256849 -0.546890 -0.612822 -0.344636 -0.230978 -0.689450 0.196006 -0.843581 0.235051 0.247674 0.209356 0.236051 0.271163 0.285984 0.268083 0.332839 0.312531 0.250754 0.255650 0.254562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O N N C C C C C 0.169501 -0.256849 0.007176 0.032548 0.138090 -0.021622 -0.182236 0.196006 -0.082615 0.00000 1.59685640e-01 1.33350341e+00 -1.47158290e+00 1.04926284e+02 -5.63349099e+00 8.76854264e+01 -7.69608177e-01 -5.90839072e+00 7.26155404e+01 -0.0038 -0.0020 -0.0018 5.5037 6.3140 10.5505 33.9159 38.5699 63.5691 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 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|A|A|A|A|A|A 33.7321 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