Gaussian 09 GINC-KIMIK2023 CBGUSER 000244814 EM64L-G09RevD.01 24-Jan-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 196.14019999999994 0 1 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7546.inp" -scrdir="/scratch/" chk=000244814.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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 R21 1 1 1 1 2 2 5 6 6 6 7 7 9 9 9 10 11 12 13 13 13 3 4 8 9 11 13 10 8 10 14 8 12 15 16 17 11 12 18 19 20 21 1.4503 1.4372 1.7994 1.7328 1.3627 1.457 1.2172 1.3954 1.4248 1.0346 1.3137 1.3931 1.1012 1.1032 1.1062 1.4841 1.3778 1.0953 1.0965 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 3 3 3 4 4 8 11 8 8 10 8 1 1 6 1 1 1 15 15 16 5 5 6 2 2 10 7 7 11 2 2 2 19 19 20 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 8 9 8 9 9 13 10 14 14 12 6 7 7 15 16 17 16 17 17 6 11 11 10 12 12 11 18 18 19 20 21 20 21 21 119.3387 102.5373 110.1865 108.2411 110.7441 104.4282 118.0219 121.0174 120.1168 118.8396 118.1427 117.5623 117.8631 124.5695 113.8333 112.9387 113.6686 105.3042 105.7756 104.4504 118.4796 128.0967 113.4225 123.3545 115.6034 121.0373 121.7975 116.0194 122.182 101.1352 110.2845 110.2979 112.0219 111.9579 110.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 13 13 11 11 11 10 10 14 14 8 8 14 14 12 12 8 8 5 5 6 6 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 13 13 13 8 8 8 8 10 10 10 10 8 8 12 12 11 11 11 11 12 12 12 12 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 10 12 19 20 21 1 7 1 7 5 11 5 11 1 6 11 18 2 12 2 12 7 18 7 18 -22.1944 158.5907 104.8038 -74.4111 -137.1701 43.6151 -29.258 90.7606 -150.4653 -163.483 -43.4644 75.3097 80.2177 -159.7637 -40.9897 -2.9855 177.8063 -179.2672 62.0362 -60.6383 -178.0181 1.139 3.8654 -176.9776 -179.7996 -0.1698 -1.6595 177.9703 178.0205 -1.1342 0.1804 -179.4317 -0.2809 178.8857 -179.8674 -0.7008 179.963 -0.4488 0.735 -179.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 4851 NPrTT= 24606 LenC2= 4404 LenP2D= 14875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.03D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00206 0.00497 0.00951 0.01330 0.01371 0.01792 0.02015 0.02108 0.02232 0.02775 0.04110 0.06309 0.06962 0.07404 0.08845 0.10201 0.10746 0.11981 0.12752 0.14519 0.15602 0.15816 0.16004 0.16074 0.16387 0.16476 0.16866 0.21795 0.22682 0.23501 0.23948 0.24269 0.24989 0.25022 0.25343 0.25796 0.32714 0.32987 0.33325 0.33554 0.34057 0.34210 0.34268 0.34427 0.37547 0.37767 0.40897 0.42520 0.44285 0.45991 0.48683 0.49888 0.61420 0.73398 0.83819 0.93583 RFO step: Lambda=-2.62952708D-08. 1 2 3 0.00102722 0.00000117 0.00000000 0.00000113 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A35 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 3.11568 3.07211 3.67925 3.60816 2.60643 2.81351 2.38775 2.58558 2.70846 1.96148 2.46485 2.63622 2.07535 2.07662 2.07578 2.81057 2.64135 2.06411 2.07739 2.07707 2.08722 2.12354 1.76018 1.91487 1.94651 1.89136 1.79852 2.11023 2.13252 2.06034 2.08885 2.02254 1.95914 2.11397 2.20965 1.86195 1.83314 1.85139 1.96424 1.97413 1.96603 2.10842 2.22374 1.95091 2.13516 2.04092 2.10421 2.14506 2.04292 2.09520 1.81044 1.93628 1.91711 1.95135 1.92583 1.92031 -0.17818 2.99268 2.10056 -1.01176 -2.15721 1.01365 -0.78084 1.30764 -2.89005 -3.13634 -1.04786 1.03764 1.08243 -3.11228 -1.02678 -0.53285 2.69008 -3.13722 1.04820 -1.07871 -3.12338 -0.01300 0.07662 -3.09619 -3.07819 0.04825 0.00408 3.13052 3.09128 -0.01657 0.00458 -3.13954 0.01001 3.06738 -3.11520 -0.05782 3.09664 -0.04235 0.03486 -3.10414 0.00005 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00020 -0.00007 0.00017 -0.00016 0.00008 0.00001 -0.00004 -0.00003 0.00014 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00010 -0.00002 0.00008 -0.00007 0.00000 -0.00013 -0.00013 -0.00004 0.00009 -0.00007 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00018 -0.00008 0.00003 -0.00016 0.00002 -0.00002 0.00005 -0.00003 -0.00008 0.00004 0.00002 -0.00002 -0.00005 0.00006 0.00013 -0.00005 -0.00009 0.00013 -0.00011 -0.00001 0.00018 0.00012 0.00024 0.00019 0.00014 0.00008 -0.00042 -0.00027 -0.00020 -0.00061 -0.00046 -0.00040 -0.00047 -0.00032 -0.00025 -0.00101 -0.00092 -0.00125 -0.00146 -0.00135 -0.00023 -0.00017 -0.00003 0.00002 0.00039 0.00042 0.00020 0.00023 0.00002 -0.00004 -0.00006 0.00013 -0.00038 -0.00047 -0.00041 -0.00050 0.00026 0.00006 0.00036 0.00016 0.00007 -0.00004 0.00011 -0.00009 0.00002 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00005 -0.00003 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00008 -0.00004 0.00000 -0.00005 -0.00002 -0.00006 0.00006 -0.00001 0.00007 -0.00008 0.00000 0.00000 0.00002 -0.00001 -0.00009 0.00012 -0.00006 -0.00005 0.00000 0.00007 -0.00006 -0.00005 -0.00002 -0.00001 -0.00007 -0.00006 -0.00038 -0.00033 -0.00032 -0.00040 -0.00034 -0.00034 -0.00041 -0.00036 -0.00035 0.00009 0.00033 -0.00092 -0.00087 -0.00100 0.00004 0.00003 -0.00002 -0.00003 0.00010 0.00003 0.00016 0.00010 -0.00012 -0.00011 0.00013 -0.00020 0.00017 -0.00008 0.00024 -0.00001 -0.00030 0.00004 -0.00007 0.00027 0.00027 -0.00011 0.00027 -0.00025 0.00010 -0.00001 -0.00006 -0.00007 0.00018 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00011 -0.00003 0.00011 -0.00002 -0.00003 -0.00020 -0.00012 -0.00004 0.00009 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00008 0.00026 -0.00012 0.00003 -0.00022 0.00000 -0.00008 0.00011 -0.00003 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 0.00005 0.00003 0.00007 -0.00015 0.00008 -0.00011 0.00007 0.00011 0.00007 0.00022 0.00018 0.00007 0.00003 -0.00080 -0.00059 -0.00052 -0.00101 -0.00081 -0.00074 -0.00088 -0.00068 -0.00061 -0.00092 -0.00059 -0.00218 -0.00233 -0.00236 -0.00018 -0.00014 -0.00005 -0.00001 0.00049 0.00045 0.00036 0.00033 -0.00010 -0.00015 0.00007 -0.00007 -0.00021 -0.00055 -0.00017 -0.00051 -0.00004 0.00010 0.00028 0.00043 3.11595 3.07200 3.67952 3.60791 2.60653 2.81350 2.38770 2.58551 2.70864 1.96145 2.46482 2.63624 2.07537 2.07661 2.07580 2.81053 2.64133 2.06411 2.07737 2.07707 2.08727 2.12365 1.76015 1.91498 1.94649 1.89133 1.79832 2.11010 2.13249 2.06043 2.08879 2.02255 1.95914 2.11395 2.20968 1.86203 1.83340 1.85127 1.96427 1.97391 1.96603 2.10835 2.22385 1.95088 2.13516 2.04088 2.10423 2.14505 2.04289 2.09524 1.81047 1.93635 1.91696 1.95144 1.92572 1.92038 -0.17807 2.99275 2.10078 -1.01158 -2.15714 1.01368 -0.78163 1.30704 -2.89057 -3.13735 -1.04867 1.03690 1.08155 -3.11296 -1.02739 -0.53377 2.68949 -3.13940 1.04588 -1.08107 -3.12356 -0.01314 0.07656 -3.09620 -3.07770 0.04871 0.00444 3.13084 3.09118 -0.01672 0.00465 -3.13960 0.00980 3.06683 -3.11537 -0.05834 3.09661 -0.04225 0.03514 -3.10371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.004459 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.405915e-08 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 R21 1 1 1 1 2 2 5 6 6 6 7 7 9 9 9 10 11 12 13 13 13 3 4 8 9 11 13 10 8 10 14 8 12 15 16 17 11 12 18 19 20 21 1.6487 1.6257 1.947 1.9094 1.3793 1.4888 1.2635 1.3682 1.4333 1.038 1.3043 1.395 1.0982 1.0989 1.0985 1.4873 1.3977 1.0923 1.0993 1.0991 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 3 3 3 4 4 8 11 8 8 10 8 1 1 6 1 1 1 15 15 16 5 5 6 2 2 10 7 7 11 2 2 2 19 19 20 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 8 9 8 9 9 13 10 14 14 12 6 7 7 15 16 17 16 17 17 6 11 11 10 12 12 11 18 18 19 20 21 20 21 21 121.6697 100.8509 109.7141 111.5267 108.3668 103.0479 120.907 122.1846 118.049 119.6823 115.8831 112.2504 121.1216 126.6037 106.6818 105.0311 106.0771 112.5426 113.1094 112.6451 120.8038 127.4108 111.7788 122.3359 116.9359 120.5624 122.9031 117.0509 120.0459 103.7305 110.9408 109.8423 111.8044 110.3421 110.0257 -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 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 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 13 13 11 11 11 10 10 14 14 8 8 14 14 12 12 8 8 5 5 6 6 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 13 13 13 8 8 8 8 10 10 10 10 8 8 12 12 11 11 11 11 12 12 12 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 10 12 19 20 21 1 7 1 7 5 11 5 11 1 6 11 18 2 12 2 12 7 18 7 -10.2089 171.4681 120.3533 -57.9697 -123.5991 58.0778 -44.7386 74.922 -165.5874 -179.6989 -60.0382 59.4523 62.0186 -178.3208 -58.8303 -30.5299 154.1303 -179.7496 60.0577 -61.8055 -178.9565 -0.7448 4.3898 -177.3985 -176.3671 2.7648 0.2335 179.3654 177.1172 -0.9493 0.2623 -179.8822 0.5735 175.7482 -178.4878 -3.3131 177.4247 -2.4266 1.9973 -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 0 196.14019999999994 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893686 0.000000 1.450252 6.409322 0.000000 1.437159 6.455631 2.492207 0.000000 5.008569 2.989754 4.860752 5.717421 0.000000 2.740175 3.717415 2.812185 3.554808 2.272760 0.000000 2.678296 3.621628 3.722558 3.249312 4.091875 2.398556 0.000000 1.799415 4.095693 2.544423 2.631021 3.543292 1.395369 1.313697 0.000000 1.732754 6.536145 2.615336 2.613795 6.158462 3.958157 3.072069 2.791793 0.000000 4.086972 2.506646 4.221064 4.801988 1.217187 1.424776 2.878417 2.454784 5.137879 0.000000 4.537730 1.362694 5.063308 5.150459 2.431687 2.431775 2.421137 2.738778 5.262400 1.484080 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148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74089 1.22759 0.97448 1.00682 1.15291 0.40489 1.79953 1.80057 1.80088 0.20842 0.20762 0.20747 0.74686 0.76019 0.76153 0.47708 0.31355 0.26272 1.13229 0.85937 0.94689 0.88747 0.97768 1.17336 1.29623 0.14709 0.35111 0.46045 1.13250 0.85912 0.95072 1.02849 1.23505 1.01331 1.17260 0.48677 0.30384 0.42979 1.13254 0.85905 0.95781 1.02745 1.19797 1.22984 0.98361 0.44032 0.45410 0.26945 1.13243 0.85923 0.96911 0.84970 1.23460 1.13609 1.04436 0.35244 0.27425 0.36969 1.15924 0.83100 0.83690 0.73510 0.97610 1.00890 1.11180 0.06961 0.19463 0.43337 1.15968 0.83042 0.88202 0.72081 1.02415 1.05506 0.87143 0.06747 0.05810 0.28882 1.17428 0.81419 0.76893 0.44026 0.88518 0.86752 0.85078 0.01483 0.14256 0.20175 1.17404 0.81430 0.72683 0.78058 0.95769 0.92101 0.93135 0.21582 0.15083 0.16137 1.17442 0.81402 0.79004 0.17757 0.83477 0.91481 0.78994 0.05210 0.12629 0.17055 1.17438 0.81406 0.77596 0.30385 0.80747 0.92839 0.82762 -0.04648 -0.00749 0.20717 1.17433 0.81414 0.76057 0.50799 0.84013 0.96749 0.80147 0.10457 0.16718 0.22182 1.17434 0.81424 0.75544 0.68742 0.80060 0.85306 0.98953 0.12203 0.11530 0.20227 0.46743 0.14480 0.49585 0.22284 0.49512 0.20365 0.49132 0.19861 0.50790 0.21814 0.51571 0.25224 0.51302 0.23596 0.51395 0.23920 -2.0524 -3.0386 -2.5567 4.4701 -78.6212 -87.8214 -87.8211 -7.5867 -11.4284 3.7193 6.1334 -3.0669 -3.0665 -7.5867 -11.4284 3.7193 -113.0189 30.7639 -90.9886 -16.0374 -27.3705 -57.0170 -44.1634 17.3449 -24.6057 9.6786 -2820.4522 -607.8576 -287.6440 -144.5039 -129.1646 0.7226 28.0450 -33.0651 34.9104 -678.5693 -623.9158 -151.9665 44.3202 3.7459 -7.8644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.14019999999994 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041671 0.000000 1.648747 6.502849 0.000000 1.625691 6.811941 2.859323 0.000000 5.097234 2.997056 4.772916 6.166505 0.000000 2.771312 3.718945 2.809371 3.898652 2.346396 0.000000 2.849061 3.673096 4.004845 3.477923 4.173789 2.387812 0.000000 1.946974 4.097379 2.778072 2.959123 3.594203 1.368232 1.304342 0.000000 1.909356 6.796395 2.913390 2.871352 6.225272 4.007240 3.438909 3.019089 0.000000 4.161740 2.511747 4.199176 5.181105 1.263545 1.433255 2.914167 2.452621 5.243327 0.000000 4.664919 1.379263 5.160956 5.482204 2.468192 2.418273 2.453204 2.723704 5.502770 1.487290 0.000000 4.129898 2.366993 5.046210 4.767783 3.695959 2.733731 1.395025 2.288239 4.733892 2.505954 1.397742 0.000000 6.982331 1.488844 7.193011 7.733722 2.910187 4.402883 4.915754 5.100676 7.951438 3.014357 2.495712 3.709701 0.000000 2.742454 4.613913 2.177392 3.956560 2.600795 1.037969 3.284855 2.070037 4.093172 2.145917 3.384794 3.768151 5.112931 0.000000 2.460816 6.603078 2.988109 3.771448 5.883647 3.882653 3.654475 3.151133 1.098230 5.012269 5.366001 4.771270 7.730636 3.914895 0.000000 2.437526 7.859068 3.200582 3.032651 7.127750 4.887249 4.446680 3.960501 1.098902 6.200231 6.544292 5.780790 8.979251 4.817048 1.827302 0.000000 2.452321 6.587107 3.790490 3.044531 6.513356 4.316758 3.091444 3.110984 1.098455 5.407466 5.365799 4.369090 7.858915 4.640507 1.832942 1.828580 0.000000 4.975496 2.585500 6.040271 5.444075 4.613131 3.825467 2.127235 3.265561 5.367082 3.499852 2.162314 1.092280 3.999349 4.858710 5.453046 6.403777 4.808085 0.000000 7.950205 2.049901 8.230117 8.683656 3.935063 5.426542 5.697044 6.032575 8.804951 4.043361 3.333348 4.386507 1.099308 6.168826 8.561520 9.858769 8.633349 4.438261 0.000000 6.980980 2.143482 6.949030 7.895106 2.301674 4.254355 5.239519 5.183970 7.956766 2.827469 2.819635 4.182792 1.099140 4.794698 7.622669 8.960518 8.003800 4.664126 1.820495 0.000000 6.971127 2.133763 7.191692 7.532205 3.138043 4.483459 5.038364 5.173061 8.149698 3.217952 2.816787 3.933082 1.104508 5.151238 8.055098 9.129781 8.065591 4.254598 1.809028 1.805408 0.000000 1.6530650 0.3653513 0.3272071 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= 151 151 151 151 152 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 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= 4851 NPrTT= 24606 LenC2= 4364 LenP2D= 14637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1040.22964708017 -1040.31699015198 -0.087343071809 -1040.41468285876 -0.097692706783 -1037.42432016234 2.990362696417 -1040.35519676107 -2.930876598727 -1040.56489579100 -0.209699029931 -1040.72637338800 -0.161477597002 -1040.76940270117 -0.043029313171 -1040.77661819308 -0.007215491903 -1040.77752690128 -0.000908708203 -1040.77771210651 -0.000185205224 -1040.77774133876 -0.000029232254 -1040.77774178242 -0.000000443659 -1040.77772581841 0.000015964004 -1040.77772564693 0.000000171484 -1040.77772587106 -0.000000224128 -1040.77772598018 -0.000000109120 -1040.77772601112 -0.000000030936 -1040.77772601267 -0.000000001555 -1040.77772601278 -0.000000000114 -1040.77772601280 -0.000000000020 -1040.77772601278 0.000000000023 -1040.77772601 22 1.038798347005e+03 -4.353484678271e+03 1.322274758491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.07468816e-01 -1.19548670e+00 -1.00586731e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.061816697 -0.090657566 -0.066209059 0.002176823 -0.002903180 -0.000286356 0.015360226 0.173086754 -0.091347076 0.070898679 -0.020983372 0.192452440 -0.044238054 0.055049387 -0.007465254 0.017142434 -0.020762133 0.003220452 -0.001991334 -0.002921847 0.001686012 -0.047569860 -0.008490970 -0.005431578 0.031881252 -0.067803684 -0.048850337 0.037326866 -0.036938631 0.005192036 0.004127540 -0.001836630 0.000493033 0.020495566 -0.006527367 0.000875005 -0.016035584 -0.004644922 -0.000031092 -0.001291376 -0.003068743 -0.000506250 -0.005664872 0.008432103 0.002456047 -0.000442995 0.009480411 0.007531484 -0.005085884 0.006885736 0.006539498 -0.002113446 0.003164253 -0.000599264 -0.006386666 0.004450591 -0.000050238 -0.003557450 0.003182867 -0.001314136 -0.003215168 0.003806943 0.001644633 0.192452440 0.043222924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.86559979369 -1040.86561101742 -0.000011223730 -1040.86560811422 0.000002903200 -1040.86561115371 -0.000003039492 -1040.86561123193 -0.000000078221 -1040.86561125318 -0.000000021247 -1040.86561125562 -0.000000002442 -1040.86561125571 -0.000000000091 -1040.86561125575 -0.000000000042 -1040.86561125574 0.000000000014 -1040.86561126 10 1.037082843040e+03 -4.278260915301e+03 1.286063595026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V V V -88.310955 -18.824432 -18.781489 -18.779745 -18.773824 -14.097402 -14.053687 -10.049225 -10.035270 -10.012129 -9.976603 -9.967864 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22737 0.97778 1.00547 1.13420 0.61506 1.79733 1.79701 1.79710 0.20971 0.20874 0.20851 0.69785 0.70360 0.70725 0.51376 0.37642 0.35264 1.13231 0.85941 0.94445 0.89666 0.96435 1.17829 1.28940 0.15851 0.37627 0.46264 1.13286 0.85894 0.97567 1.02182 1.22921 0.87641 1.15390 0.51837 0.31780 0.48265 1.13291 0.85888 0.98247 1.02494 1.16024 1.20502 0.88260 0.46499 0.48975 0.31000 1.13253 0.85915 0.97456 0.86714 1.21938 1.11125 1.04181 0.37863 0.29305 0.36847 1.15924 0.83100 0.83830 0.72691 0.98212 1.02396 1.09659 0.08745 0.18540 0.40992 1.15968 0.83042 0.88346 0.72212 0.99519 1.05793 0.89711 0.02684 0.06884 0.27911 1.17436 0.81427 0.76135 0.48714 0.83974 0.87128 0.83916 0.01609 0.14356 0.19738 1.17432 0.81425 0.73700 0.79192 0.93425 0.88088 0.86943 0.21376 0.15870 0.15024 1.17450 0.81405 0.78891 0.21011 0.81776 0.89777 0.78605 0.07683 0.11680 0.16861 1.17442 0.81411 0.77292 0.32582 0.79414 0.91969 0.82644 -0.03394 -0.01889 0.19487 1.17436 0.81415 0.76278 0.51191 0.83434 0.96287 0.79856 0.09895 0.17817 0.21890 1.17438 0.81429 0.75236 0.69607 0.79400 0.85614 0.97385 0.12284 0.13325 0.19569 0.46108 0.14187 0.50062 0.22849 0.50007 0.20576 0.49865 0.20739 0.50859 0.21553 0.51305 0.24854 0.50615 0.21468 0.51170 0.25981 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 O O O N N C C C C C C H H H H H H H H 0.929153 -0.262294 -0.567635 -0.511786 -0.245962 -0.340880 0.079295 -0.144345 -0.724749 0.148628 0.230407 -0.354981 -0.512862 0.397042 0.270897 0.294167 0.293954 0.275888 0.238407 0.279168 0.228490 0.00000 -7.64436679e-01 -1.22463886e+00 -8.76100044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9430 -3.1127 -2.2268 4.2922 -77.0422 -90.0735 -88.7391 -7.2487 -17.0000 4.2520 8.2428 -4.7886 -3.4542 -7.2487 -17.0000 4.2520 -126.0362 34.9512 -90.7171 -23.1080 -17.8437 -55.4953 -47.4730 20.1681 -22.8581 8.2347 -2941.1995 -635.5046 -350.3509 -134.6102 -248.4804 -0.4811 52.6362 -98.5995 63.6632 -721.6575 -678.6054 -165.8123 54.1249 -26.1227 4.5832 0 -1040.8656113 5.979E-9 2.193E-5 6.1282896,-3.5601787,-2.5681109,-5.3892674,-12.6390786,3.1612946 C01 [X(C6H8N2O4S1)] -0.7644367 -1.2246389 -0.8761 @ 0.000051836 -0.000046877 0.000036075 -0.000030094 -0.000019374 0.000032597 -0.000002247 0.000046659 -0.000018193 -0.000006728 -0.000008574 -0.000026143 0.000032249 -0.000021759 0.000008202 0.000054009 -0.000007702 0.000003574 0.000006772 0.000003146 -0.000003029 -0.000040043 -0.000004256 -0.000013124 0.000003113 0.000031125 0.000020225 -0.000074045 0.000020785 -0.000014933 0.000043987 0.000024430 -0.000006577 -0.000020134 -0.000001529 -0.000000140 0.000000555 0.000006487 -0.000025795 -0.000004140 -0.000001050 0.000006530 -0.000009262 -0.000013447 -0.000002255 -0.000002002 -0.000009544 -0.000006326 -0.000007333 -0.000004413 -0.000001417 0.000002334 -0.000000882 -0.000006036 0.000002846 0.000003804 0.000000914 0.000000408 0.000007120 0.000005673 -0.000002081 -0.000004149 0.000010178 196.14019999999994 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244814 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.14019999999994 0 1 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8445.inp" -scrdir="/scratch/" chk=000244814-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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| 0.000069 0.000026 0.046375 0.012135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.2488701196 154 356 154 53 53 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 0 196.14019999999994 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041670 0.000000 1.648746 6.502849 0.000000 1.625691 6.811940 2.859323 0.000000 5.097234 2.997056 4.772917 6.166506 0.000000 2.771312 3.718945 2.809371 3.898652 2.346396 0.000000 2.849061 3.673096 4.004845 3.477924 4.173789 2.387813 0.000000 1.946974 4.097378 2.778072 2.959123 3.594203 1.368232 1.304342 0.000000 1.909356 6.796395 2.913389 2.871352 6.225272 4.007240 3.438909 3.019089 0.000000 4.161740 2.511747 4.199177 5.181105 1.263545 1.433254 2.914167 2.452621 5.243327 0.000000 4.664918 1.379263 5.160955 5.482203 2.468192 2.418273 2.453203 2.723703 5.502769 1.487290 0.000000 4.129897 2.366993 5.046210 4.767783 3.695960 2.733731 1.395025 2.288238 4.733892 2.505954 1.397742 0.000000 6.982331 1.488845 7.193012 7.733722 2.910187 4.402883 4.915754 5.100676 7.951439 3.014357 2.495713 3.709701 0.000000 2.742454 4.613913 2.177392 3.956560 2.600795 1.037968 3.284855 2.070037 4.093172 2.145917 3.384793 3.768150 5.112931 0.000000 2.460816 6.603078 2.988108 3.771447 5.883647 3.882653 3.654474 3.151133 1.098230 5.012269 5.366001 4.771269 7.730636 3.914895 0.000000 2.437526 7.859067 3.200582 3.032650 7.127750 4.887249 4.446680 3.960501 1.098902 6.200231 6.544292 5.780790 8.979252 4.817048 1.827301 0.000000 2.452321 6.587107 3.790490 3.044530 6.513355 4.316758 3.091444 3.110984 1.098456 5.407466 5.365798 4.369090 7.858915 4.640507 1.832942 1.828580 0.000000 4.975496 2.585501 6.040271 5.444075 4.613131 3.825467 2.127234 3.265560 5.367082 3.499853 2.162314 1.092281 3.999350 4.858710 5.453046 6.403776 4.808084 0.000000 7.950205 2.049902 8.230118 8.683656 3.935063 5.426542 5.697044 6.032575 8.804951 4.043361 3.333349 4.386507 1.099308 6.168826 8.561520 9.858769 8.633349 4.438262 0.000000 6.980980 2.143482 6.949030 7.895105 2.301673 4.254354 5.239519 5.183970 7.956766 2.827469 2.819635 4.182793 1.099140 4.794697 7.622669 8.960518 8.003799 4.664127 1.820495 0.000000 6.971127 2.133764 7.191693 7.532206 3.138043 4.483460 5.038364 5.173061 8.149698 3.217952 2.816788 3.933082 1.104508 5.151239 8.055099 9.129781 8.065590 4.254598 1.809028 1.805409 0.000000 C6H8N2O4S 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 0 196.14019999999994 AuxInfo=1/0/N:13,9,12,11,10,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,9.1,10.1,11.1/rA:21SOO1O1O1NN2C3CC3C3C3CHHHHHHHH/rB:;s1;s1;;;;s1s6s7;s1;s5s6;s2s10;s7s11;s2;s6;s9;s9;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6530650 0.3653513 0.3272071 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= 4851 NPrTT= 24606 LenC2= 4364 LenP2D= 14637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1040.25466118270 -1040.22221824304 0.032442939665 -1039.92103926824 0.301178974795 -1039.47966280766 0.441376460582 -1039.47964795994 0.000014847723 -1030.46312132456 9.016526635375 -1039.10881776315 -8.645696438584 -1037.59557421350 1.513243549649 -1040.71192168765 -3.116347474155 -1040.59184092707 0.120080760584 -1040.62722425289 -0.035383325818 -1040.85915697023 -0.231932717344 -1040.86289713361 -0.003740163376 -1040.86510627490 -0.002209141290 -1040.86557836302 -0.000472088129 -1040.86559964907 -0.000021286044 -1040.86560352194 -0.000003872874 -1040.86560390452 -0.000000382579 -1040.86560393199 -0.000000027473 -1040.86560393663 -0.000000004638 -1040.86560393702 -0.000000000384 -1040.86560393706 -0.000000000039 -1040.86560393708 -0.000000000027 -1040.86560394 23 1.037082857905e+03 -4.278260955152e+03 1.286063623191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096389. 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= 11935 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= 8.11D-15 1.52D-09 XBig12= 4.97D+02 1.63D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 1.94D+02 2.44D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 1.53D+00 1.62D-01. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 7.37D-04 3.26D-03. 53 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 1.97D-07 5.72D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 4.28D-11 7.04D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 5.79D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.618 -8.877 116.198 0.118 -2.153 76.303 350.537 -45.496 316.258 29.310 -28.275 157.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.200S 2018-01-24T00:14:52.000+01:00 -88.31096 -18.82443 -18.78149 -18.77973 -18.77382 -14.09740 -14.05369 -10.04922 -10.03527 -10.01214 -9.97661 -9.96786 -9.96073 -7.90339 -5.92311 -5.92131 -5.92058 -1.00929 -0.99104 -0.98062 -0.94865 -0.89411 -0.87092 -0.75900 -0.73424 -0.67614 -0.64572 -0.63383 -0.59808 -0.54260 -0.52452 -0.49262 -0.47337 -0.45921 -0.44458 -0.44040 -0.43373 -0.41840 -0.40963 -0.40596 -0.39753 -0.38277 -0.36551 -0.34423 -0.31453 -0.29106 -0.28540 -0.26418 -0.25926 -0.25318 -0.24804 -0.24059 -0.22219 -0.11462 -0.09830 -0.08312 -0.05589 -0.02884 -0.00092 0.01327 0.04185 0.06300 0.08036 0.08806 0.11094 0.11818 0.12591 0.13423 0.14757 0.15431 0.16799 0.17061 0.19835 0.20054 0.21102 0.21749 0.22492 0.22751 0.23968 0.24832 0.26577 0.27256 0.29751 0.30399 0.31561 0.32752 0.34137 0.36567 0.38086 0.40653 0.41129 0.43580 0.44177 0.47530 0.49324 0.50598 0.51688 0.53567 0.55091 0.57362 0.60424 0.61379 0.62797 0.66522 0.69800 0.70708 0.70928 0.71788 0.72925 0.75109 0.76090 0.76714 0.80117 0.82098 0.83364 0.84968 0.88000 0.89257 0.89515 0.91041 0.94954 0.99049 1.01688 1.02298 1.05284 1.05920 1.07601 1.09091 1.09704 1.16504 1.22969 1.31432 1.35554 1.39314 1.46112 1.67811 1.71913 5.04760 5.05376 5.09055 7.33697 22.29650 22.39214 22.49199 22.49915 22.50563 22.60589 31.41209 31.47579 41.38960 41.41421 41.51634 41.53405 191.57953 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 O O O N N C C C C C C H H H H H H H H 0.929105 -0.262284 -0.567650 -0.511775 -0.245991 -0.340906 0.079400 -0.144316 -0.724763 0.148674 0.230416 -0.355096 -0.512889 0.397042 0.270897 0.294181 0.293962 0.275926 0.238411 0.279159 0.228498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N N C C C C C C 0.929105 -0.262284 -0.567650 -0.511775 -0.245991 0.056136 0.079400 -0.144316 0.134277 0.148674 0.230416 -0.079170 0.233178 0.00000 -7.95442596e-01 -9.86290377e-01 -1.11642432e+00 1.88618098e+02 -8.87657516e+00 1.16198063e+02 1.18111339e-01 -2.15302963e+00 7.63032401e+01 -8.6191 -5.0761 -0.0010 0.0014 0.0015 2.3571 40.8352 47.3612 65.5262 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 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