Gaussian 09 GINC-KIMIK2121 CBGUSER 000005138 EM64L-G09RevD.01 14-Apr-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 156.164 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:21SNN2C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18279.inp" -scrdir="/scratch/" chk=000005138.chk nprocshared=8 mem=21GB #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 000005138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 R21 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 5 11 11 19 20 11 21 5 6 7 12 13 8 14 9 15 10 16 10 17 18 1.8188 1.7605 1.3666 1.0141 1.0143 1.2946 1.026 1.4915 1.3949 1.395 1.0965 1.0966 1.3949 1.0869 1.3949 1.0868 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 19 11 5 5 6 1 1 1 4 4 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 19 20 20 21 6 7 7 4 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 2 3 3 101.516 121.4442 121.2434 117.3124 108.8092 119.9965 120.0056 119.9979 112.5295 109.1763 109.1734 109.6178 109.6194 106.5437 120.0075 120.7588 119.2337 119.9905 120.7599 119.2495 119.9918 120.008 120.0002 120.0035 120.0053 119.9913 120.0089 119.9941 119.997 114.1947 120.7039 125.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 11 11 11 5 5 19 19 20 20 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 11 11 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 12 13 2 3 1 3 1 3 1 2 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 179.9978 58.0531 -58.0576 -179.879 0.0005 179.9027 0.0293 -0.019 -179.8924 -179.9353 -0.0696 89.9981 -148.3078 -31.6935 -90.021 31.6732 148.2875 179.9867 -0.0776 0.0057 179.9414 -179.9821 0.0774 -0.0011 -179.9416 -0.0035 179.9718 -179.9402 0.0351 -0.0057 -179.9815 179.9357 -0.0401 -0.0033 179.9918 -179.9786 0.0164 0.0079 -179.9871 179.9837 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4095 NPrTT= 20360 LenC2= 3771 LenP2D= 12796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.04D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00878 0.00893 0.01639 0.02133 0.02134 0.02146 0.02156 0.02156 0.02156 0.02157 0.02157 0.02161 0.02163 0.02169 0.03086 0.05397 0.06275 0.09885 0.13809 0.14650 0.15316 0.16000 0.16000 0.16000 0.16000 0.16036 0.16441 0.18223 0.20625 0.22000 0.22003 0.23575 0.24904 0.25000 0.25024 0.26215 0.28718 0.33370 0.34069 0.34142 0.35182 0.35219 0.35260 0.35265 0.35505 0.42184 0.42474 0.43623 0.45268 0.45461 0.46446 0.46469 0.46488 0.48245 0.50788 0.74213 RFO step: Lambda=-6.60033472D-07. 1 2 0.00099515 0.00000045 0.00000043 0.00000035 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 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 D41 3.61681 3.50031 2.63527 1.92388 1.92465 2.46705 1.96201 2.85235 2.68224 2.68224 2.07854 2.07854 2.66926 2.07238 2.66926 2.07238 2.67321 2.07090 2.67321 2.07090 2.07089 1.72529 2.09548 2.11899 2.06872 2.00748 2.10543 2.10540 2.07234 1.90724 1.84678 1.84681 1.98017 1.98019 1.89326 2.10657 2.08188 2.09473 2.10658 2.08188 2.09472 2.09622 2.09212 2.09484 2.09622 2.09212 2.09485 2.08842 2.09738 2.09739 1.93939 2.08770 2.25609 3.14103 1.00298 -1.00407 -3.14142 0.00015 -3.14157 0.00005 0.00019 -3.14137 -3.14151 0.00004 1.57292 -2.65422 -0.48318 -1.57245 0.48360 2.65464 3.13307 -0.00842 -0.00482 3.13687 -3.13308 0.00842 0.00481 -3.13687 0.00244 -3.13740 -3.13926 0.00409 -0.00242 3.13742 3.13927 -0.00408 0.00005 -3.13985 3.13988 -0.00001 -0.00006 3.13984 -3.13989 0.00000 0.00016 -0.00016 -0.00019 0.00001 0.00003 0.00006 -0.00009 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00012 0.00012 0.00000 -0.00013 0.00007 0.00001 0.00001 -0.00002 0.00022 -0.00012 -0.00011 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00012 0.00000 -0.00006 0.00006 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 -0.00001 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 0.00000 0.00000 0.00081 -0.00022 -0.00036 -0.00012 0.00008 -0.00022 -0.00033 -0.00041 -0.00007 -0.00007 -0.00007 -0.00007 -0.00002 -0.00010 -0.00002 -0.00010 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00052 0.00049 -0.00012 -0.00038 0.00031 -0.00002 -0.00002 0.00003 0.00047 -0.00038 -0.00037 0.00010 0.00009 0.00002 -0.00001 0.00019 -0.00018 -0.00002 0.00020 -0.00018 -0.00002 0.00010 -0.00008 -0.00002 0.00010 -0.00008 0.00004 -0.00002 -0.00002 -0.00009 -0.00021 0.00029 -0.00007 -0.00023 0.00008 0.00005 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00013 0.00005 0.00009 -0.00001 0.00018 0.00010 0.00040 -0.00003 0.00028 -0.00009 -0.00040 0.00003 -0.00028 0.00015 0.00004 -0.00016 -0.00027 -0.00015 -0.00004 0.00016 0.00027 -0.00027 -0.00016 -0.00015 -0.00005 0.00027 0.00017 0.00016 0.00006 0.00051 -0.00036 -0.00023 0.00010 0.00004 0.00013 -0.00008 -0.00015 0.00000 0.00000 0.00004 0.00004 0.00008 0.00003 0.00007 0.00003 0.00004 0.00002 0.00004 0.00002 0.00005 0.00087 0.00061 0.00008 -0.00069 0.00023 0.00005 0.00005 -0.00010 0.00087 -0.00071 -0.00067 0.00036 0.00034 -0.00033 0.00008 0.00012 -0.00020 0.00008 0.00012 -0.00020 -0.00002 0.00006 -0.00004 -0.00001 0.00006 -0.00004 -0.00003 0.00002 0.00002 0.00008 0.00064 -0.00073 -0.00035 -0.00085 0.00015 -0.00016 -0.00005 0.00010 -0.00002 0.00003 -0.00010 -0.00007 0.00006 0.00030 0.00022 0.00035 -0.00009 -0.00017 -0.00004 -0.00009 -0.00026 0.00029 0.00012 0.00009 0.00027 -0.00029 -0.00011 -0.00029 -0.00015 -0.00013 0.00001 0.00029 0.00015 0.00012 -0.00003 0.00029 -0.00006 0.00015 -0.00020 -0.00029 0.00006 -0.00015 0.00020 0.00132 -0.00057 -0.00059 -0.00002 0.00012 -0.00009 -0.00041 -0.00055 -0.00008 -0.00007 -0.00003 -0.00003 0.00006 -0.00007 0.00005 -0.00007 -0.00004 -0.00005 -0.00003 -0.00005 -0.00002 0.00036 0.00111 -0.00004 -0.00107 0.00055 0.00003 0.00003 -0.00007 0.00134 -0.00109 -0.00105 0.00046 0.00043 -0.00031 0.00007 0.00031 -0.00038 0.00006 0.00031 -0.00038 -0.00004 0.00015 -0.00011 -0.00004 0.00015 -0.00012 0.00001 -0.00001 -0.00001 0.00000 0.00044 -0.00043 -0.00042 -0.00107 0.00022 -0.00011 -0.00003 0.00009 0.00000 0.00000 -0.00009 -0.00006 0.00004 0.00027 0.00009 0.00040 0.00000 -0.00018 0.00014 0.00000 0.00015 0.00026 0.00041 0.00000 -0.00013 -0.00026 -0.00039 -0.00015 -0.00012 -0.00029 -0.00026 0.00014 0.00011 0.00028 0.00025 0.00002 -0.00022 -0.00001 -0.00025 -0.00002 0.00022 0.00001 0.00026 3.61813 3.49974 2.63468 1.92387 1.92476 2.46697 1.96160 2.85179 2.68217 2.68217 2.07851 2.07850 2.66932 2.07231 2.66931 2.07231 2.67317 2.07085 2.67318 2.07085 2.07087 1.72565 2.09658 2.11895 2.06766 2.00803 2.10547 2.10544 2.07227 1.90859 1.84569 1.84577 1.98063 1.98062 1.89295 2.10664 2.08220 2.09434 2.10665 2.08219 2.09435 2.09618 2.09227 2.09473 2.09618 2.09227 2.09473 2.08843 2.09737 2.09738 1.93939 2.08814 2.25566 3.14061 1.00191 -1.00384 -3.14153 0.00011 -3.14149 0.00005 0.00019 -3.14146 -3.14157 0.00008 1.57319 -2.65413 -0.48278 -1.57245 0.48343 2.65477 3.13307 -0.00828 -0.00456 3.13728 -3.13308 0.00829 0.00455 -3.13727 0.00229 -3.13752 -3.13955 0.00383 -0.00227 3.13753 3.13955 -0.00383 0.00007 -3.14007 3.13988 -0.00026 -0.00008 3.14006 -3.13988 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000055 0.003009 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.319080e-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 R20 R21 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 5 11 11 19 20 11 21 5 6 7 12 13 8 14 9 15 10 16 10 17 18 1.9139 1.8523 1.3945 1.0181 1.0185 1.3055 1.0382 1.5094 1.4194 1.4194 1.0999 1.0999 1.4125 1.0967 1.4125 1.0967 1.4146 1.0959 1.4146 1.0959 1.0959 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 11 19 11 5 5 6 1 1 1 4 4 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 19 20 20 21 6 7 7 4 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 2 3 3 98.8518 120.062 121.409 118.529 115.0203 120.6325 120.6307 118.7365 109.277 105.8128 105.8145 113.4555 113.4565 108.4759 120.6978 119.283 120.0191 120.6984 119.2828 120.0188 120.1048 119.8695 120.0256 120.1044 119.8696 120.026 119.6575 120.171 120.1714 111.1189 119.6167 129.2644 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 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 11 11 11 5 5 19 19 20 20 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 11 11 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 12 13 2 3 1 3 1 3 1 2 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 179.9679 57.4668 -57.5287 -179.9899 0.0083 -179.999 0.0031 0.0109 -179.9871 -179.9952 0.0026 90.1216 -152.0753 -27.6842 -90.0946 27.7084 152.0996 179.5115 -0.4827 -0.2762 179.7295 -179.5121 0.4825 0.2757 -179.7297 0.1396 -179.7598 -179.8662 0.2343 -0.1385 179.7608 179.8669 -0.2338 0.0028 -179.8999 179.9021 -0.0006 -0.0034 179.8993 -179.9025 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.164 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:21SNN2C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.634188 0.000000 2.665079 2.361812 0.000000 2.758903 5.308873 4.354441 0.000000 1.818823 4.046671 2.863871 1.491502 0.000000 3.550954 6.057840 5.194012 1.394869 2.500094 0.000000 3.551416 6.057206 5.194255 1.395034 2.500349 2.416101 0.000000 4.754733 7.329068 6.558431 2.416120 3.781997 1.394921 2.789960 0.000000 4.755010 7.328502 6.558544 2.416036 3.782042 2.789672 1.394898 2.416001 0.000000 5.254168 7.887812 7.143475 2.789722 4.281224 2.415837 2.416052 1.394763 1.394870 0.000000 1.760484 1.366600 1.294578 4.140551 2.772350 4.955022 4.955383 6.274654 6.274876 6.839597 0.000000 2.412602 4.228197 2.726306 2.127227 1.096510 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6.645841 2.461076 3.844772 2.823071 1.412511 2.445925 0.000000 5.311091 8.000569 7.243267 2.846666 4.356045 2.449645 2.449639 1.414603 1.414603 0.000000 1.852285 1.394524 1.305509 4.227321 2.860969 5.062329 5.061637 6.394923 6.394374 6.970541 0.000000 2.453618 4.258078 2.697176 2.193113 1.099915 3.437818 2.731055 4.621114 4.121764 4.897161 2.937654 0.000000 2.453641 4.258685 2.698031 2.193124 1.099913 2.731018 3.437879 4.121754 4.621181 4.897194 2.938281 1.785053 0.000000 3.649588 5.954085 5.061211 2.177157 2.746290 1.096656 3.435816 2.178940 3.919725 3.443255 4.896920 3.755369 2.520893 0.000000 3.649040 5.952537 5.059973 2.177153 2.746248 3.435815 1.096656 3.919715 2.178937 3.443249 4.895646 2.520988 3.755447 4.340457 0.000000 5.595147 8.140422 7.403868 3.451116 4.720160 2.176682 3.918925 1.095871 3.440245 2.180242 7.147342 5.569659 4.822903 2.506932 5.015579 0.000000 5.594781 8.139278 7.403020 3.451118 4.720138 3.918935 2.176682 3.440247 1.095871 2.180246 7.146463 4.822930 5.569740 5.015588 2.506928 4.347785 0.000000 6.354183 9.043509 8.338799 3.942532 5.451904 3.443220 3.443218 2.181800 2.181805 1.095868 8.046269 5.973331 5.973366 4.349241 4.349242 2.513727 2.513740 0.000000 3.663548 1.018075 2.733847 6.288299 4.958115 7.059414 7.058485 8.370380 8.369593 8.958248 2.098467 4.958814 4.959531 6.801086 6.799369 9.064850 9.063551 10.012800 0.000000 2.731166 1.018479 3.332488 5.532749 4.485746 6.226170 6.225298 7.404669 7.403930 7.932300 2.112427 4.722848 4.723365 6.066313 6.064721 8.082942 8.081732 8.927481 1.750491 0.000000 3.685622 2.630887 1.038249 5.426630 3.917860 6.270195 6.269382 7.660657 7.659992 8.272985 1.982134 3.640413 3.641362 6.006547 6.005036 8.393679 8.392594 9.368811 2.516748 3.636141 0.000000 2.9331894 0.3977355 0.3939096 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= 135 135 135 135 135 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 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= 4095 NPrTT= 20360 LenC2= 3752 LenP2D= 12667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.16D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -817.494217414503 -817.434561864807 0.059655549696 -817.673250589641 -0.238688724834 -817.648803684615 0.024446905026 -817.735692050448 -0.086888365832 -817.748122782718 -0.012430732270 -817.748484480906 -0.000361698188 -817.748532143584 -0.000047662678 -817.748534177157 -0.000002033573 -817.748464643546 0.000069533611 -817.748464885768 -0.000000242222 -817.748464856885 0.000000028884 -817.748464905098 -0.000000048213 -817.748464907918 -0.000000002820 -817.748464908186 -0.000000000268 -817.748464908203 -0.000000000018 -817.748464908196 0.000000000007 -817.748464908 17 8.152986976859e+02 -3.204102932581e+03 9.304477172620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12202113e-01 -3.70613292e-03 6.20181235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015556901 0.000023800 0.039192274 0.011975414 -0.000004763 0.025565987 -0.004970669 0.000117977 -0.020301864 0.014229951 -0.000088124 0.002890448 -0.006636194 0.000035444 -0.031325221 -0.002153002 0.011088203 0.000840786 -0.002110884 -0.010899033 0.000807989 -0.005210266 0.010362701 0.000999013 -0.005250332 -0.010325526 0.000993169 -0.013152621 -0.000055789 0.003334113 0.008149208 -0.000185079 -0.012002522 0.005666741 -0.002739571 -0.000606116 0.005650203 0.002717708 -0.000588962 0.005039942 0.004378379 -0.001013096 0.005041006 -0.004406250 -0.001021172 -0.003297207 0.005715776 0.000606318 -0.003315632 -0.005751030 0.000604761 -0.006630834 -0.000010332 0.001560243 0.001854472 0.000017293 -0.002814055 0.000377248 0.000005287 0.004856873 0.010300355 0.000002928 -0.012578967 0.039192274 0.009570879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.760434187200 -817.760445407079 -0.000011219878 -817.760443116000 0.000002291078 -817.760446399120 -0.000003283119 -817.760446598814 -0.000000199695 -817.760446604620 -0.000000005805 -817.760446605928 -0.000000001308 -817.760446606094 -0.000000000166 -817.760446606106 -0.000000000012 -817.760446606 9 8.145064952878e+02 -3.179728543824e+03 9.188428235813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 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 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 -88.081360 -14.022969 -13.968472 -9.994979 -9.921578 -9.917015 -9.905541 -9.905192 -9.905057 -9.904114 -9.904099 -7.682697 -5.706159 -5.700939 -5.691902 -0.871265 -0.784207 -0.777366 -0.718503 -0.672419 -0.669011 -0.601980 -0.544399 -0.535552 -0.514152 -0.489121 -0.467483 -0.455231 -0.412762 -0.406872 -0.378524 -0.371937 -0.357462 -0.356169 -0.334104 -0.319269 -0.301265 -0.296301 -0.289043 -0.224982 -0.220123 -0.211069 -0.208852 -0.192760 -0.047383 -0.036073 -0.000132 0.001430 0.032516 0.067447 0.099542 0.100487 0.110371 0.118876 0.130084 0.136495 0.139931 0.157570 0.171937 0.174620 0.199895 0.214368 0.219030 0.243710 0.264371 0.270103 0.293752 0.297898 0.303106 0.313854 0.315714 0.335727 0.337151 0.358822 0.360832 0.366097 0.370065 0.372311 0.402119 0.405361 0.407085 0.423214 0.435532 0.448128 0.448744 0.456353 0.484797 0.488395 0.513967 0.526141 0.541387 0.555280 0.602236 0.609546 0.618877 0.629085 0.629683 0.659495 0.668725 0.703136 0.730558 0.746947 0.791967 0.835133 0.873989 0.915511 0.915817 0.928203 0.942759 0.968807 1.017849 1.030102 1.033976 1.101269 1.102854 1.122196 1.156217 1.223883 1.282680 1.299143 1.343333 1.414062 1.484379 5.139136 5.155801 5.240000 7.387949 22.320741 22.391333 22.527883 22.552874 22.618484 22.666235 22.668674 22.776764 31.432361 31.519431 191.631090 121.096127 22.047132 22.048078 15.960616 15.956103 15.955771 15.956228 15.955330 15.956582 15.954680 15.955797 18.392189 17.451818 17.460231 17.472797 1.899231 2.005961 1.527446 1.690476 1.606265 1.904806 1.641243 1.434517 1.712225 1.592375 1.429375 1.542106 1.068852 1.229703 1.330036 1.353024 1.190434 1.433931 1.228213 1.276737 1.177837 1.468876 1.360054 1.717406 1.139774 1.337592 1.726788 1.778214 1.830272 1.595153 1.374785 1.787838 1.984491 1.989188 1.632024 1.502062 1.257413 1.458916 1.444905 1.131134 1.224872 1.175342 1.326353 1.260472 1.331482 1.588609 1.645530 0.811269 1.157044 1.152524 1.454790 1.220474 1.290000 1.299560 1.217084 1.144552 1.346705 1.725074 1.624411 1.669715 1.496307 1.641844 1.662907 1.706537 1.926905 1.660604 1.880812 2.115438 2.067771 2.277237 2.669072 1.824994 1.925215 2.419539 1.977008 3.070433 2.233309 2.387576 2.329722 2.078426 2.326064 3.017445 2.311670 2.051958 2.647715 2.907497 2.484038 2.851641 2.727307 3.012669 2.930462 2.987132 3.195784 3.031982 3.041338 3.055518 3.057737 2.550942 2.789384 2.729485 2.607445 2.552396 2.700441 3.224668 2.647398 2.862991 3.671105 2.912824 13.841148 13.880468 13.882736 29.728817 57.407537 57.399722 57.410606 57.406509 57.401174 57.384880 57.395138 57.380662 80.072842 80.069246 495.166199 8.145064952878D+02 PT368.500S 2017-04-14T06:42:47.000+02:00 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 N N C C C C C C C C H H H H H H H H H H 0.236448 -0.611396 -0.297678 0.487837 -0.836457 -0.391668 -0.391741 -0.227675 -0.227668 -0.242261 -0.128704 0.295169 0.295199 0.246111 0.246137 0.231845 0.231844 0.233635 0.323058 0.320922 0.207043 0.00000 -9.91702 -9.90554 -9.90519 -9.90506 -9.90411 -9.90410 -7.68270 -5.70616 -5.70094 -5.69190 -0.87127 -0.78421 -0.77737 -0.71850 -0.67242 -0.66901 -0.60198 -0.54440 -0.53555 -0.51415 -0.48912 -0.46748 -0.45523 -0.41276 -0.40687 -0.37852 -0.37194 -0.35746 -0.35617 -0.33410 -0.31927 -0.30127 -0.29630 -0.28904 -0.22498 -0.22012 -0.21107 -0.20885 -0.19276 -0.04738 -0.03607 -0.00013 0.00143 0.03252 0.06745 0.09954 0.10049 0.11037 0.11888 0.13008 0.13649 0.13993 0.15757 0.17194 0.17462 0.19990 0.21437 0.21903 0.24371 0.26437 0.27010 0.29375 0.29790 0.30311 0.31385 0.31571 0.33573 0.33715 0.35882 0.36083 0.36610 0.37007 0.37231 0.40212 0.40536 0.40708 0.42321 0.43553 0.44813 0.44874 0.45635 0.48480 0.48840 0.51397 0.52614 0.54139 0.55528 0.60224 0.60955 0.61888 0.62909 0.62968 0.65950 0.66873 0.70314 0.73056 0.74695 0.79197 0.83513 0.87399 0.91551 0.91582 0.92820 0.94276 0.96881 1.01785 1.03010 1.03398 1.10127 1.10285 1.12220 1.15622 1.22388 1.28268 1.29914 1.34333 1.41406 1.48438 5.13914 5.15580 5.24000 7.38795 22.32074 22.39133 22.52788 22.55287 22.61848 22.66623 22.66867 22.77676 31.43236 31.51943 191.63109 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 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0.19212 0.15700 0.00002 -0.00034 0.03991 -0.70574 -0.00019 0.13093 -0.00038 -0.06266 -0.54887 -0.03124 -2.19698 -0.62937 0.00847 1.16001 -0.72847 -0.89684 -0.15121 0.00031 -0.17842 -0.27715 -0.03242 0.00173 0.00008 -0.06226 0.02341 -0.00016 -0.13290 0.61237 -0.11462 0.00007 0.07981 -0.05166 -0.07283 -0.05666 0.00790 0.02514 -0.00001 -0.01426 -0.00385 0.00005 -0.01500 -0.01493 -0.01363 -0.01414 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|20 H 1S|2S|21 H 1S|2S 0.74107 1.22732 0.97800 1.00820 1.08143 0.84952 1.78839 1.81111 1.79543 0.21229 0.20948 0.21172 0.57248 0.85492 0.65668 0.33730 0.95937 0.56074 1.15909 0.83139 0.81940 0.70773 0.95759 1.22101 0.96691 0.18145 0.55824 0.20149 1.15974 0.83052 0.87822 0.76782 1.02447 0.94853 0.96691 0.16205 0.38049 0.19225 1.17440 0.81401 0.75317 0.39905 0.88274 0.91932 0.77903 -0.16036 -0.22088 0.18605 1.17434 0.81408 0.72003 0.86567 0.85077 0.98003 0.81293 0.07554 0.35720 0.13953 1.17441 0.81405 0.75427 0.54907 0.91211 0.92827 0.76473 0.07361 0.16778 0.23860 1.17441 0.81405 0.75427 0.54908 0.91211 0.92825 0.76475 0.07361 0.16765 0.23868 1.17442 0.81415 0.75618 0.51582 0.90884 0.93166 0.76234 0.03042 0.09331 0.23484 1.17442 0.81415 0.75618 0.51582 0.90883 0.93167 0.76233 0.03039 0.09343 0.23476 1.17443 0.81417 0.75600 0.53108 0.92716 0.90960 0.76324 0.15159 -0.02997 0.24043 1.17454 0.81447 0.77737 0.37292 0.84292 0.77756 0.88589 0.15301 0.22933 0.06116 0.50685 0.19894 0.50686 0.19896 0.51559 0.24635 0.51558 0.24634 0.51606 0.25809 0.51606 0.25809 0.51593 0.25585 0.49201 0.19027 0.48988 0.18256 0.50177 0.27592 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 N N C C C C C C C C H H H H H H H H H H 0.144557 -0.604292 -0.311003 0.473468 -0.790118 -0.376919 -0.376875 -0.221983 -0.221988 -0.237723 -0.089183 0.294215 0.294178 0.238067 0.238071 0.225854 0.225854 0.228222 0.317723 0.327560 0.222316 0.00000 8.06601399e-01 -1.22745478e-03 4.72270651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0502 -0.0031 1.2004 2.3757 -44.6405 -69.8911 -75.3130 -0.0178 4.5078 0.0020 18.6410 -6.6095 -12.0314 -0.0178 4.5078 0.0020 78.8781 0.0820 -6.3038 -35.8601 -0.0874 29.6407 4.4768 -0.0021 -8.7980 -0.0470 -2157.3594 -313.1000 -283.6491 -0.1995 13.0201 0.3197 0.0533 18.6331 -0.0520 -596.8467 -540.4001 -115.8880 -0.0890 -20.7789 -0.0168 0 -817.7604466 9.176E-9 1.074E-4 13.8591227,-4.9140368,-8.9450859,-0.0132345,3.3514281,0.0014659 C01 [X(C8H10N2S1)] 0.8066014 -0.0012275 0.4722707 @ 0.000346691 -0.000000450 -0.000016135 -0.000170470 -0.000000159 -0.000371290 0.000224792 0.000001226 -0.000047019 0.000065799 0.000003222 -0.000074584 -0.000399244 0.000000286 0.000008025 0.000076937 -0.000055218 -0.000026187 0.000074055 0.000051360 -0.000024104 -0.000023739 0.000043366 0.000013149 -0.000019988 -0.000043627 0.000012127 -0.000009583 0.000001211 -0.000021960 -0.000204013 -0.000004550 0.000326009 0.000065858 0.000011533 0.000015632 0.000062356 -0.000010369 0.000015609 -0.000038589 0.000009716 0.000001894 -0.000038297 -0.000009035 0.000002015 -0.000008631 -0.000012690 0.000002270 -0.000008997 0.000012505 0.000001853 -0.000001134 -0.000000151 0.000006441 0.000042119 0.000000649 0.000126820 0.000059482 0.000000668 0.000050714 -0.000095407 0.000000509 -0.000001279 156.164 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:21SNN2C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000005138 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.164 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:21SNN2C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8291.inp" -scrdir="/scratch/" chk=000005138-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 000005138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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| 0.000397 0.000107 0.005796 0.002038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.6187601692 138 316 138 44 44 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 0 156.164 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:21SNN2C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690173 0.000000 2.743248 2.439983 0.000000 2.801583 5.393964 4.398588 0.000000 1.913932 4.148179 2.892568 1.509398 0.000000 3.601396 6.157447 5.264937 1.419381 2.544832 0.000000 3.601086 6.156607 5.264270 1.419380 2.544809 2.442639 0.000000 4.806105 7.434218 6.646371 2.461072 3.844785 1.412512 2.823061 0.000000 4.805869 7.433518 6.645841 2.461076 3.844772 2.823071 1.412511 2.445926 0.000000 5.311092 8.000569 7.243267 2.846667 4.356046 2.449646 2.449639 1.414603 1.414604 0.000000 1.852284 1.394525 1.305508 4.227320 2.860968 5.062328 5.061637 6.394923 6.394373 6.970541 0.000000 2.453618 4.258078 2.697176 2.193114 1.099915 3.437818 2.731056 4.621115 4.121764 4.897161 2.937653 0.000000 2.453642 4.258685 2.698031 2.193124 1.099914 2.731017 3.437880 4.121754 4.621181 4.897195 2.938281 1.785054 0.000000 3.649589 5.954086 5.061212 2.177157 2.746290 1.096656 3.435815 2.178940 3.919725 3.443255 4.896920 3.755369 2.520892 0.000000 3.649041 5.952537 5.059973 2.177153 2.746248 3.435814 1.096656 3.919715 2.178936 3.443249 4.895646 2.520988 3.755447 4.340457 0.000000 5.595148 8.140422 7.403869 3.451116 4.720160 2.176682 3.918925 1.095871 3.440245 2.180242 7.147342 5.569659 4.822903 2.506932 5.015579 0.000000 5.594781 8.139278 7.403020 3.451118 4.720138 3.918935 2.176681 3.440247 1.095870 2.180246 7.146462 4.822930 5.569740 5.015587 2.506928 4.347785 0.000000 6.354184 9.043510 8.338800 3.942532 5.451904 3.443220 3.443218 2.181801 2.181806 1.095868 8.046269 5.973331 5.973366 4.349242 4.349242 2.513727 2.513740 0.000000 3.663547 1.018075 2.733847 6.288299 4.958115 7.059413 7.058485 8.370380 8.369593 8.958248 2.098468 4.958813 4.959531 6.801086 6.799370 9.064850 9.063551 10.012801 0.000000 2.731166 1.018479 3.332489 5.532749 4.485745 6.226169 6.225298 7.404669 7.403930 7.932300 2.112427 4.722848 4.723366 6.066313 6.064721 8.082942 8.081732 8.927481 1.750491 0.000000 3.685621 2.630887 1.038248 5.426629 3.917859 6.270194 6.269382 7.660657 7.659991 8.272985 1.982133 3.640412 3.641362 6.006547 6.005035 8.393678 8.392594 9.368811 2.516748 3.636141 0.000000 C8H10N2S 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 0 156.164 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2/rA:21SNN2C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9331891 0.3977355 0.3939096 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= 4095 NPrTT= 20360 LenC2= 3752 LenP2D= 12667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.16D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -817.522040153935 -817.396173490189 0.125866663745 -817.678011873106 -0.281838382917 -817.674130442998 0.003881430109 -817.728880885449 -0.054750442452 -817.759770294423 -0.030889408974 -817.760435196280 -0.000664901857 -817.760531013264 -0.000095816984 -817.760545455954 -0.000014442690 -817.760547796182 -0.000002340229 -817.760445244984 0.000102551199 -817.760445440259 -0.000000195275 -817.760445368432 0.000000071826 -817.760445476813 -0.000000108381 -817.760445484437 -0.000000007623 -817.760445484622 -0.000000000185 -817.760445484665 -0.000000000043 -817.760445484652 0.000000000013 -817.760445485 18 8.145064864131e+02 -3.179728495744e+03 9.188428036767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 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= 6.27D-15 1.52D-09 XBig12= 2.91D+02 8.96D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 5.87D+01 1.90D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 2.25D-01 8.91D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 1.30D-04 1.40D-03. 43 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 1.77D-08 2.03D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 1.67D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 3.50D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.706 0.004 92.728 10.083 0.000 84.900 284.996 0.007 182.973 25.065 -0.003 173.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.800S 2017-04-14T06:45:28.000+02:00 -88.08136 -14.02297 -13.96847 -9.99498 -9.92158 -9.91702 -9.90554 -9.90519 -9.90506 -9.90411 -9.90410 -7.68270 -5.70616 -5.70094 -5.69190 -0.87126 -0.78421 -0.77737 -0.71850 -0.67242 -0.66901 -0.60198 -0.54440 -0.53555 -0.51415 -0.48912 -0.46748 -0.45523 -0.41276 -0.40687 -0.37852 -0.37194 -0.35746 -0.35617 -0.33410 -0.31927 -0.30126 -0.29630 -0.28904 -0.22498 -0.22012 -0.21107 -0.20885 -0.19276 -0.04738 -0.03607 -0.00013 0.00143 0.03251 0.06745 0.09954 0.10049 0.11037 0.11887 0.13008 0.13649 0.13993 0.15757 0.17194 0.17462 0.19990 0.21437 0.21903 0.24370 0.26437 0.27011 0.29376 0.29790 0.30311 0.31385 0.31571 0.33574 0.33715 0.35882 0.36082 0.36610 0.37006 0.37231 0.40212 0.40536 0.40709 0.42321 0.43553 0.44813 0.44875 0.45635 0.48479 0.48840 0.51397 0.52614 0.54139 0.55528 0.60223 0.60955 0.61888 0.62909 0.62968 0.65950 0.66874 0.70311 0.73056 0.74694 0.79196 0.83512 0.87399 0.91551 0.91582 0.92820 0.94276 0.96881 1.01785 1.03010 1.03398 1.10127 1.10286 1.12220 1.15622 1.22388 1.28268 1.29914 1.34332 1.41406 1.48438 5.13912 5.15579 5.24000 7.38795 22.32074 22.39133 22.52788 22.55287 22.61848 22.66623 22.66867 22.77676 31.43236 31.51943 191.63109 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 N N C C C C C C C C H H H H H H H H H H 0.144553 -0.604285 -0.311005 0.473432 -0.790095 -0.376898 -0.376854 -0.221987 -0.221991 -0.237728 -0.089187 0.294215 0.294179 0.238060 0.238064 0.225856 0.225856 0.228224 0.317719 0.327559 0.222314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C C C C C 0.144553 0.040993 -0.088692 0.473432 -0.201701 -0.138838 -0.138790 0.003869 0.003865 -0.009504 -0.089187 0.00000 8.15758455e-01 9.18542553e-04 -4.56233042e-01 1.77706342e+02 3.63157275e-03 9.27278010e+01 1.00830168e+01 2.72469091e-04 8.49003315e+01 -25.9827 -10.2055 -8.3458 -7.3141 -0.0019 0.0006 0.0025 28.2111 47.5193 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 -23.1142 27.2054 47.2342 69.5372 160.0004 233.9118 312.5115 327.9751 361.5571 389.0120 402.0505 448.7368 480.2465 556.8312 558.6633 592.7728 616.4538 659.7218 702.0954 735.7927 777.9069 808.6756 851.3349 884.8778 925.5805 976.0083 989.5829 990.9608 995.3133 1025.4420 1039.7192 1072.0217 1118.7524 1172.1692 1186.5432 1217.0518 1240.6965 1282.2791 1323.0284 1383.7908 1439.2236 1443.8237 1482.7095 1592.7145 1609.1514 1613.8841 1634.2836 3056.4709 3120.8491 3123.5857 3131.6465 3136.3549 3147.2034 3163.8984 3351.0950 3526.4275 3675.3976 4.1756 4.0518 5.9078 5.1848 6.4288 4.9352 1.9663 1.1083 3.9723 1.2604 2.7969 6.3293 3.6898 5.3398 3.3214 3.0726 6.3342 4.8767 1.6217 1.3827 2.2294 3.8936 1.2502 1.5418 1.4623 1.3917 4.0479 2.1352 1.3289 2.1937 1.4947 1.4660 1.0889 1.0525 1.1127 1.8240 1.6869 2.7204 1.2827 8.8723 2.2037 1.1112 2.3638 6.1185 1.5635 5.6175 2.5967 1.0582 1.0848 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