Gaussian 09 GINC-KIMIK2066 CBGUSER 000138941 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-422.inp" -scrdir="/scratch/" chk=000138941.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 000138941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 0 0 0 0 0 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 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 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 3 4 7 5 6 8 5 13 14 6 15 16 17 18 19 20 8 9 10 11 21 12 22 12 23 24 1.4881 1.4882 1.435 1.4882 1.4882 1.435 1.5578 1.0976 1.0967 1.5577 1.0966 1.0976 1.0967 1.0976 1.0976 1.0967 1.416 1.3849 1.3849 1.3972 1.0845 1.397 1.0845 1.4065 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 1 1 1 5 5 13 1 1 1 6 6 15 2 2 2 3 3 17 2 2 2 4 4 19 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 6 8 8 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 8 9 9 7 10 10 11 21 21 12 22 22 12 23 23 11 24 24 110.6552 106.8612 106.8553 110.6534 106.8571 106.8575 109.5404 110.4471 109.6858 110.4631 110.0822 106.5828 109.5362 109.6804 110.4478 110.0816 110.467 106.5886 109.5371 109.6881 110.4475 110.0798 110.4664 106.5826 109.5432 110.443 109.6791 110.4685 110.087 106.5805 113.3438 125.6222 121.034 113.3438 125.6222 121.034 118.0044 121.4197 120.576 118.0058 121.4144 120.5799 120.9576 119.6243 119.4181 120.9643 119.6211 119.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 8 8 2 2 7 7 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 8 9 8 9 3 17 18 3 17 18 4 19 20 4 19 20 7 10 7 10 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 2 10 2 10 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -59.14 178.9736 61.7871 56.8395 -65.0468 177.7667 59.1286 -61.7917 -178.9824 -56.8546 -177.7749 65.0343 -59.2407 120.7736 59.2464 -120.7393 59.1258 -61.7978 -178.9856 -56.853 -177.7766 65.0356 -59.1383 178.9693 61.7922 56.8402 -65.0521 177.7708 59.2441 -120.7752 -59.2398 120.7408 0.0091 120.6951 -121.8681 121.8859 -117.4281 0.0087 -120.6776 0.0084 117.4452 0.0091 121.8862 -120.674 120.6861 -117.4369 0.0029 -121.8684 0.0087 117.4485 0.0 -179.9816 179.9865 0.0048 179.9848 -0.0153 0.0 180.0 -179.984 0.0084 -0.0047 179.9877 -0.0048 -179.9988 179.9953 0.0013 0.0 179.9974 -179.9925 0.0049 0.0049 -179.9925 179.9989 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4521 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.01D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00703 0.01718 0.01834 0.02050 0.02083 0.02090 0.02206 0.02207 0.02220 0.02236 0.02750 0.02827 0.04007 0.04100 0.05224 0.05290 0.05338 0.05565 0.05680 0.08207 0.08419 0.08587 0.09023 0.09091 0.09116 0.09242 0.09776 0.10705 0.11737 0.13703 0.15776 0.16000 0.16000 0.16119 0.17097 0.20152 0.22000 0.22671 0.24053 0.24426 0.24607 0.27382 0.30097 0.30752 0.33025 0.33948 0.33952 0.33953 0.34048 0.34050 0.34055 0.34075 0.34387 0.35169 0.35190 0.35453 0.35686 0.35843 0.37268 0.39948 0.42783 0.43413 0.45778 0.47370 0.49175 RFO step: Lambda=-3.69447502D-06. 1 2 0.00066445 0.00000042 0.00000083 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.85794 2.85795 2.77528 2.85794 2.85795 2.77528 2.99429 2.08343 2.08878 2.99428 2.08878 2.08343 2.08878 2.08343 2.08343 2.08878 2.68348 2.65350 2.65350 2.68141 2.06962 2.68142 2.06962 2.67690 2.07109 2.07109 1.87599 1.87649 1.87647 1.87599 1.87648 1.87649 1.91979 1.88495 1.87468 1.94382 1.94735 1.89081 1.91979 1.87469 1.88493 1.94735 1.94382 1.89081 1.91979 1.87468 1.88494 1.94735 1.94381 1.89081 1.91979 1.88494 1.87468 1.94382 1.94735 1.89081 1.99120 2.17984 2.11215 1.99120 2.17983 2.11215 2.06371 2.09341 2.12607 2.06371 2.09341 2.12606 2.10733 2.08803 2.08782 2.10732 2.08803 2.08783 -1.05165 3.10685 1.07093 0.96395 -1.16073 3.08653 1.05161 -1.07098 -3.10690 -0.96400 -3.08659 1.16067 -1.00764 2.13395 1.00764 -2.13396 1.05161 -1.07097 -3.10690 -0.96400 -3.08658 1.16067 -1.05165 3.10685 1.07092 0.96395 -1.16073 3.08653 1.00764 -2.13393 -1.00765 2.13397 0.00003 2.07869 -2.08918 2.08926 -2.11527 0.00005 -2.07861 0.00004 2.11536 0.00004 2.08926 -2.07861 2.07869 -2.11527 0.00005 -2.08918 0.00005 2.11537 0.00001 3.14158 -3.14158 -0.00001 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00041 0.00041 -0.00008 0.00041 0.00041 -0.00008 -0.00043 -0.00002 -0.00011 -0.00043 -0.00011 -0.00002 -0.00011 -0.00002 -0.00002 -0.00011 -0.00007 0.00027 0.00027 -0.00014 -0.00012 -0.00014 -0.00012 0.00023 -0.00004 -0.00004 0.00004 -0.00004 -0.00004 0.00004 -0.00004 -0.00004 0.00001 -0.00003 0.00003 0.00008 0.00001 -0.00011 0.00001 0.00003 -0.00003 0.00001 0.00008 -0.00011 0.00001 0.00003 -0.00003 0.00001 0.00008 -0.00011 0.00001 -0.00003 0.00003 0.00008 0.00001 -0.00011 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00013 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 -0.00005 0.00010 -0.00005 -0.00005 0.00010 -0.00005 0.00004 -0.00004 0.00008 0.00001 -0.00008 0.00005 -0.00004 -0.00008 0.00004 -0.00001 -0.00004 0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00008 0.00004 -0.00001 -0.00005 0.00008 0.00004 -0.00004 0.00008 0.00001 -0.00008 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00003 0.00008 0.00000 -0.00005 0.00000 -0.00008 0.00000 0.00003 -0.00005 0.00005 0.00008 0.00000 -0.00003 0.00000 -0.00008 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 0.00059 0.00058 0.00015 0.00059 0.00058 0.00015 -0.00045 -0.00011 -0.00007 -0.00044 -0.00007 -0.00011 -0.00007 -0.00011 -0.00011 -0.00007 -0.00042 -0.00001 -0.00001 -0.00012 -0.00007 -0.00012 -0.00007 -0.00010 -0.00003 -0.00003 -0.00052 -0.00028 -0.00028 -0.00052 -0.00028 -0.00028 0.00031 -0.00045 -0.00027 -0.00009 0.00000 0.00046 0.00031 -0.00026 -0.00044 0.00000 -0.00009 0.00046 0.00031 -0.00027 -0.00045 0.00000 -0.00009 0.00046 0.00031 -0.00044 -0.00026 -0.00009 0.00000 0.00046 0.00038 -0.00044 0.00006 0.00038 -0.00044 0.00006 -0.00007 -0.00019 0.00025 -0.00007 -0.00019 0.00025 0.00001 -0.00006 0.00004 0.00001 -0.00006 0.00004 0.00025 0.00045 0.00028 -0.00048 -0.00029 -0.00046 -0.00025 -0.00027 -0.00044 0.00049 0.00046 0.00029 0.00045 0.00044 -0.00045 -0.00045 -0.00024 -0.00027 -0.00044 0.00049 0.00046 0.00029 0.00025 0.00045 0.00027 -0.00049 -0.00029 -0.00046 -0.00045 -0.00044 0.00045 0.00045 0.00000 -0.00013 0.00040 -0.00041 -0.00054 0.00000 0.00012 0.00000 0.00053 0.00000 -0.00041 0.00012 -0.00013 -0.00053 0.00000 0.00040 0.00000 0.00053 0.00000 -0.00001 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 0.00138 0.00138 -0.00004 0.00138 0.00137 -0.00004 -0.00161 0.00003 -0.00029 -0.00161 -0.00029 0.00003 -0.00029 0.00003 0.00003 -0.00029 -0.00001 0.00064 0.00064 -0.00022 -0.00027 -0.00023 -0.00027 0.00060 -0.00007 -0.00007 0.00028 -0.00050 -0.00049 0.00028 -0.00050 -0.00049 0.00027 0.00016 0.00031 0.00068 0.00032 -0.00178 0.00027 0.00031 0.00017 0.00032 0.00068 -0.00178 0.00027 0.00031 0.00016 0.00032 0.00068 -0.00179 0.00027 0.00016 0.00031 0.00068 0.00032 -0.00179 0.00016 0.00016 -0.00032 0.00016 0.00016 -0.00032 0.00057 -0.00010 -0.00048 0.00057 -0.00010 -0.00047 -0.00026 0.00060 -0.00034 -0.00025 0.00060 -0.00035 0.00065 -0.00045 0.00139 -0.00003 -0.00113 0.00072 -0.00063 -0.00137 0.00047 0.00005 -0.00069 0.00115 0.00008 0.00009 -0.00009 -0.00008 -0.00063 -0.00138 0.00047 0.00005 -0.00069 0.00115 0.00065 -0.00045 0.00139 -0.00003 -0.00113 0.00071 -0.00008 -0.00009 0.00009 0.00008 -0.00001 0.00075 -0.00083 0.00080 0.00157 -0.00002 -0.00078 -0.00001 -0.00160 -0.00001 0.00080 -0.00078 0.00075 0.00157 -0.00002 -0.00084 -0.00002 -0.00160 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00196 0.00012 0.00197 0.00196 0.00012 -0.00206 -0.00008 -0.00036 -0.00206 -0.00036 -0.00008 -0.00036 -0.00008 -0.00008 -0.00036 -0.00043 0.00063 0.00062 -0.00035 -0.00033 -0.00035 -0.00033 0.00049 -0.00010 -0.00010 -0.00025 -0.00078 -0.00077 -0.00025 -0.00078 -0.00078 0.00058 -0.00029 0.00004 0.00059 0.00033 -0.00132 0.00058 0.00004 -0.00028 0.00032 0.00059 -0.00132 0.00058 0.00004 -0.00028 0.00033 0.00059 -0.00132 0.00058 -0.00028 0.00004 0.00059 0.00033 -0.00132 0.00054 -0.00028 -0.00026 0.00054 -0.00028 -0.00026 0.00051 -0.00028 -0.00022 0.00051 -0.00029 -0.00022 -0.00024 0.00054 -0.00030 -0.00024 0.00054 -0.00030 0.00090 -0.00001 0.00167 -0.00051 -0.00141 0.00026 -0.00088 -0.00164 0.00003 0.00054 -0.00022 0.00144 0.00053 0.00053 -0.00053 -0.00054 -0.00088 -0.00164 0.00003 0.00053 -0.00023 0.00144 0.00090 -0.00001 0.00167 -0.00052 -0.00142 0.00025 -0.00053 -0.00053 0.00053 0.00053 -0.00002 0.00063 -0.00043 0.00039 0.00103 -0.00002 -0.00066 -0.00002 -0.00107 -0.00002 0.00039 -0.00066 0.00062 0.00103 -0.00002 -0.00043 -0.00002 -0.00107 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.85990 2.85991 2.77539 2.85990 2.85991 2.77539 2.99223 2.08335 2.08842 2.99223 2.08842 2.08335 2.08842 2.08335 2.08335 2.08842 2.68305 2.65412 2.65412 2.68107 2.06928 2.68107 2.06928 2.67739 2.07099 2.07099 1.87575 1.87571 1.87570 1.87575 1.87570 1.87571 1.92037 1.88466 1.87472 1.94441 1.94767 1.88949 1.92037 1.87473 1.88465 1.94768 1.94441 1.88949 1.92037 1.87473 1.88466 1.94768 1.94441 1.88949 1.92037 1.88466 1.87472 1.94441 1.94767 1.88949 1.99174 2.17956 2.11189 1.99174 2.17956 2.11189 2.06421 2.09312 2.12585 2.06421 2.09313 2.12584 2.10709 2.08858 2.08752 2.10708 2.08858 2.08753 -1.05076 3.10685 1.07259 0.96344 -1.16214 3.08679 1.05073 -1.07262 -3.10688 -0.96346 -3.08682 1.16211 -1.00711 2.13447 1.00711 -2.13449 1.05074 -1.07262 -3.10687 -0.96346 -3.08681 1.16211 -1.05076 3.10685 1.07259 0.96343 -1.16214 3.08678 1.00711 -2.13447 -1.00711 2.13450 0.00002 2.07931 -2.08961 2.08965 -2.11424 0.00003 -2.07927 0.00002 2.11429 0.00002 2.08965 -2.07927 2.07932 -2.11424 0.00003 -2.08961 0.00003 2.11429 0.00001 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000431 0.000107 0.003061 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.408497e-06 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 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 3 4 7 5 6 8 5 13 14 6 15 16 17 18 19 20 8 9 10 11 21 12 22 12 23 24 1.5124 1.5124 1.4686 1.5124 1.5124 1.4686 1.5845 1.1025 1.1053 1.5845 1.1053 1.1025 1.1053 1.1025 1.1025 1.1053 1.42 1.4042 1.4042 1.4189 1.0952 1.4189 1.0952 1.4166 1.096 1.096 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 1 1 1 5 5 13 1 1 1 6 6 15 2 2 2 3 3 17 2 2 2 4 4 19 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 6 8 8 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 8 9 9 7 10 10 11 21 21 12 22 22 12 23 23 11 24 24 107.4865 107.515 107.514 107.4864 107.5144 107.5147 109.9958 107.9995 107.4112 111.3724 111.5747 108.3354 109.9957 107.4116 107.9987 111.5751 111.3726 108.3353 109.9957 107.4115 107.9989 111.575 111.3723 108.3356 109.9957 107.9994 107.4111 111.3725 111.5747 108.3357 114.0875 124.8953 121.0171 114.0875 124.8952 121.0173 118.2418 119.9434 121.8147 118.2418 119.9437 121.8145 120.7412 119.6354 119.6235 120.7407 119.6355 119.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 8 8 2 2 7 7 7 7 21 21 8 8 22 22 9 9 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 8 9 8 9 3 17 18 3 17 18 4 19 20 4 19 20 7 10 7 10 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 2 10 2 10 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -60.2552 178.0096 61.3596 55.2302 -66.505 176.845 60.2529 -61.3626 -178.0123 -55.2332 -176.8487 66.5016 -57.7335 122.2662 57.7337 -122.2666 60.2531 -61.3622 -178.0124 -55.2329 -176.8481 66.5017 -60.2553 178.0096 61.3593 55.2304 -66.5047 176.845 57.7334 -122.2653 -57.7338 122.2675 0.0019 119.1 -119.7011 119.7059 -121.1959 0.0029 -119.0957 0.0024 121.2012 0.002 119.7058 -119.0954 119.1004 -121.1959 0.0029 -119.701 0.0028 121.2016 0.0006 179.9994 -179.9991 -0.0004 -179.9995 0.0003 0.0001 180.0 179.9991 -0.0006 0.0004 -179.9992 0.0 180.0 -179.9998 0.0002 -0.0003 -180.0 179.9993 -0.0004 0.0001 179.9997 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.553200 0.000000 1.488123 2.488350 0.000000 1.488222 2.488409 2.447800 0.000000 2.488371 1.488159 1.557800 2.901544 0.000000 2.488304 1.488219 2.901321 1.557700 2.447800 0.000000 1.434961 2.382109 2.347847 2.347838 2.778142 2.778137 0.000000 2.382109 1.434961 2.778170 2.778162 2.347814 2.347868 1.416000 0.000000 2.508418 3.681502 3.475976 3.475729 4.063545 4.063376 1.384938 2.438269 0.000000 3.681502 2.508418 4.063624 4.063352 3.475955 3.475768 2.438269 1.384938 2.844000 0.000000 3.746440 4.198408 4.555486 4.555112 4.789855 4.789600 2.384805 2.771057 1.397182 2.439655 0.000000 4.198367 3.746326 4.789886 4.789479 4.555345 4.555055 2.771022 2.384705 2.439693 1.397045 1.406500 0.000000 2.135487 3.239987 1.097558 3.406444 2.197012 3.901975 2.643055 3.206011 3.439367 4.294544 4.456598 4.809546 0.000000 2.125260 3.227486 1.096679 2.705967 2.191500 3.304683 3.309986 3.772016 4.408207 5.099456 5.577720 5.861775 1.759089 0.000000 2.125240 3.227552 2.705928 1.096629 3.304969 2.191366 3.309904 3.771981 4.407910 5.099206 5.577324 5.861380 3.703385 2.500000 0.000000 2.135604 3.239985 3.406455 1.097586 3.902141 2.196994 2.642950 3.205880 3.438839 4.293956 4.455810 4.808698 4.248400 3.703498 1.759137 0.000000 3.227624 2.125350 2.191499 3.305100 1.096718 2.706101 3.772084 3.310022 5.099473 4.408218 5.861818 5.577615 2.909908 2.310900 3.404735 4.369342 0.000000 3.239960 2.135566 2.197096 3.902172 1.097614 3.406502 3.205878 2.642947 4.294296 3.439263 4.809306 4.456324 2.325300 2.910078 4.369232 4.843171 1.759163 0.000000 3.240012 2.135525 3.901993 2.196998 3.406408 1.097565 3.206013 2.643058 4.294204 3.438943 4.809021 4.455889 4.843092 4.368964 2.909893 2.325300 3.703515 4.248400 0.000000 3.227505 2.125290 3.304717 2.191503 2.705937 1.096721 3.772026 3.309998 5.099297 4.408022 5.861573 5.577338 4.368965 3.404232 2.310900 2.910086 2.500100 3.703500 1.759101 0.000000 2.796477 4.540868 3.834064 3.833839 4.744355 4.744187 2.158758 3.429088 1.084525 3.928507 2.160994 3.423534 3.688790 4.609591 4.609283 3.688325 5.730010 5.026179 5.026122 5.729834 0.000000 4.540812 2.796388 4.744407 4.744070 3.834025 3.833757 3.429053 2.158703 3.928507 1.084524 3.423509 2.160911 5.026444 5.729946 5.729654 5.025749 4.609541 3.688764 3.688205 4.609269 5.013000 0.000000 4.649269 5.285103 5.491924 5.491483 5.832187 5.831878 3.373337 3.857795 2.152863 3.416267 1.086910 2.159024 5.283949 6.485957 6.485482 5.283035 6.912634 5.802603 5.802238 6.912341 2.486154 4.310865 0.000000 5.285110 4.649167 5.832277 5.831778 5.491814 5.491441 3.857810 3.373269 3.416359 2.152747 2.159026 1.086959 5.802930 6.912650 6.912169 5.801909 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15942 0.83068 0.83409 0.80871 0.90316 1.22110 0.88744 0.04701 0.41402 0.04073 1.15942 0.83068 0.83410 0.80873 0.90316 1.22109 0.88743 0.04701 0.41401 0.04074 1.17432 0.81414 0.73250 0.61723 0.92132 0.87249 0.84664 0.24218 0.11166 0.14607 1.17432 0.81414 0.73250 0.61722 0.92139 0.87250 0.84655 0.24221 0.11162 0.14605 1.17432 0.81414 0.73249 0.61726 0.92131 0.87247 0.84660 0.24218 0.11165 0.14608 1.17432 0.81414 0.73250 0.61725 0.92134 0.87251 0.84657 0.24221 0.11164 0.14603 1.17432 0.81384 0.75896 0.33223 0.87585 0.91732 0.80698 -0.10982 -0.04634 0.19804 1.17432 0.81384 0.75896 0.33223 0.87585 0.91732 0.80697 -0.10981 -0.04633 0.19804 1.17435 0.81399 0.75305 0.54180 0.92369 0.95423 0.76022 0.03785 0.21758 0.23725 1.17435 0.81399 0.75305 0.54174 0.92372 0.95424 0.76024 0.03785 0.21758 0.23723 1.17438 0.81414 0.75479 0.52360 0.93812 0.92227 0.76054 0.10676 -0.01595 0.24790 1.17438 0.81414 0.75479 0.52355 0.93814 0.92229 0.76055 0.10671 -0.01600 0.24788 0.51920 0.22510 0.52043 0.25149 0.52045 0.25147 0.51919 0.22510 0.52041 0.25153 0.51918 0.22513 0.51920 0.22509 0.52041 0.25153 0.51794 0.21449 0.51794 0.21449 0.52028 0.24957 0.52026 0.24962 -0.6721 0.0001 0.0009 0.6721 -61.9097 -75.3172 -68.8664 -0.0002 0.0011 -0.0005 6.7880 -6.6194 -0.1686 -0.0002 0.0011 -0.0005 14.1129 0.0005 -0.0044 20.8050 0.0018 0.0025 -9.0519 0.0002 0.0000 -0.0014 -1222.7635 -569.3433 -342.9093 0.0063 0.0080 0.0049 -0.0057 -0.0026 0.0005 -301.6417 -297.2227 -151.5754 -0.0033 0.0015 0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618808 0.000000 1.512354 2.537073 0.000000 1.512361 2.537076 2.439054 0.000000 2.537074 1.512356 1.584508 2.908561 0.000000 2.537076 1.512361 2.908534 1.584507 2.439054 0.000000 1.468614 2.423968 2.404356 2.404345 2.833888 2.833902 0.000000 2.423969 1.468613 2.833902 2.833887 2.404347 2.404356 1.420035 0.000000 2.547153 3.741193 3.552016 3.552009 4.142431 4.142455 1.404171 2.458284 0.000000 3.741195 2.547151 4.142448 4.142437 3.552001 3.552024 2.458286 1.404171 2.867162 0.000000 3.811390 4.270405 4.656748 4.656741 4.891796 4.891826 2.422956 2.807537 1.418943 2.464729 0.000000 4.270412 3.811392 4.891819 4.891810 4.656734 4.656764 2.807543 2.422959 2.464732 1.418947 1.416555 0.000000 2.129133 3.284389 1.102506 3.395260 2.235945 3.913015 2.675288 3.247830 3.492649 4.364141 4.540995 4.899345 0.000000 2.123534 3.284456 1.105336 2.648274 2.240641 3.288142 3.353393 3.827481 4.468300 5.180672 5.668307 5.960350 1.789973 0.000000 2.123545 3.284495 2.648309 1.105337 3.288229 2.240646 3.353392 3.827491 4.468288 5.180681 5.668298 5.960349 3.639181 2.374559 0.000000 2.129127 3.284361 3.395253 1.102506 3.913018 2.235946 2.675233 3.247762 3.492599 4.364073 4.540936 4.899278 4.227969 3.639162 1.789973 0.000000 3.284488 2.123538 2.240644 3.288221 1.105335 2.648302 3.827487 3.353390 5.180673 4.468279 5.960334 5.668291 2.988164 2.397408 3.374405 4.355347 0.000000 3.284356 2.129125 2.235943 3.913017 1.102505 3.395255 3.247765 2.675240 4.364063 3.492589 4.899258 4.540925 2.388076 2.988188 4.355352 4.855767 1.789974 0.000000 3.284392 2.129136 3.913013 2.235944 3.395257 1.102505 3.247826 2.675283 4.364149 3.492657 4.899355 4.541013 4.855802 4.355278 2.988166 2.388081 3.639173 4.227969 0.000000 3.284456 2.123537 3.288140 2.240639 2.648272 1.105335 3.827479 3.353392 5.180676 4.468304 5.960353 5.668319 4.355276 3.374248 2.397409 2.988192 2.374551 3.639162 1.789975 0.000000 2.802669 4.593330 3.884118 3.884116 4.806181 4.806204 2.169413 3.447854 1.095193 3.962216 2.202572 3.466278 3.716030 4.637133 4.637116 3.716000 5.798879 5.087753 5.087839 5.798877 0.000000 4.593334 2.802670 4.806196 4.806191 3.884106 3.884132 3.447857 2.169415 3.962216 1.095193 3.466276 2.202573 5.087828 5.798873 5.798892 5.087770 4.637106 3.715987 3.716047 4.637144 5.057164 0.000000 4.716783 5.366110 5.599774 5.599767 5.942943 5.942976 3.418595 3.903450 2.180026 3.452612 1.095975 2.177750 5.375604 6.581728 6.581715 5.375550 7.022286 5.904786 5.904889 7.022307 2.538332 4.368778 0.000000 5.366115 4.716783 5.942965 5.942957 5.599757 5.599790 3.903455 3.418597 3.452613 2.180030 2.177752 1.095974 5.904874 7.022301 7.022302 5.904808 6.581705 5.375533 5.375626 6.581741 4.368780 2.538333 2.500037 0.000000 1.8426246 0.8727005 0.7620345 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= 143 143 143 144 144 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4517 LenP2D= 16305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.52D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.883046829938 -496.943213359957 -0.060166530019 -497.032767912040 -0.089554552083 -497.030853540577 0.001914371463 -497.038686059522 -0.007832518945 -497.039144993270 -0.000458933748 -497.039158287557 -0.000013294287 -497.038953303971 0.000204983586 -497.038953500696 -0.000000196725 -497.038953740420 -0.000000239725 -497.038953800295 -0.000000059875 -497.038953802419 -0.000000002123 -497.038953802715 -0.000000000296 -497.038953802779 -0.000000000065 -497.038953802778 0.000000000001 -497.038953803 15 4.951613191174e+02 -2.587126825296e+03 8.791206817745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64433157e-01 3.21471088e-05 3.58638136e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003416111 0.020576214 0.000030679 -0.003431078 -0.020562389 0.000006673 -0.009417942 0.002453351 -0.006050355 -0.009375899 0.002483112 0.006010536 -0.009428610 -0.002472033 -0.006057738 -0.009424833 -0.002529231 0.006028533 0.004966260 -0.006722971 -0.000001125 0.004960952 0.006728266 0.000015039 0.001928002 0.010069738 -0.000008106 0.001816684 -0.010125152 0.000001291 0.012739319 -0.003046963 0.000004744 0.012889283 0.003080823 -0.000002563 0.004669010 0.004411958 0.000329548 -0.004879022 0.004699317 0.002985605 -0.004906901 0.004715684 -0.002972336 0.004659267 0.004406360 -0.000350067 -0.004854216 -0.004697158 0.002986514 0.004654608 -0.004395716 0.000360267 0.004667764 -0.004405405 -0.000332811 -0.004857188 -0.004684618 -0.002981844 -0.002592643 0.007096725 0.000001663 -0.002587677 -0.007097273 -0.000003142 0.005622994 0.002784928 -0.000000464 0.005597980 -0.002767566 -0.000000540 0.020576214 0.006088247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.046819826315 -497.046883426856 -0.000063600540 -497.046888207817 -0.000004780962 -497.046901521019 -0.000013313201 -497.046901622190 -0.000000101172 -497.046901681499 -0.000000059308 -497.046901689834 -0.000000008335 -497.046901689944 -0.000000000111 -497.046901689971 -0.000000000027 -497.046901689971 0.000000000000 -497.046901690 10 4.944804241372e+02 -2.566114170450e+03 8.690565735376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 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 -14.000723 -14.000699 -9.928295 -9.928014 -9.921247 -9.921238 -9.921195 -9.921194 -9.907022 -9.906728 -9.904551 -9.904533 -0.889551 -0.806810 -0.767629 -0.685145 -0.678567 -0.671588 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1.897921 1.387192 2.196022 2.053348 1.663825 2.433376 1.791678 1.847559 3.285318 2.364579 2.217667 2.206911 1.587339 2.168049 2.764309 2.524452 2.732960 2.267712 2.561691 2.893177 2.963332 3.100969 2.824569 2.596380 3.172612 3.081042 2.940375 2.769342 2.536204 2.666813 2.755439 2.748526 2.585452 2.813842 2.757723 2.796224 2.720695 2.796609 4.144989 2.809719 2.936512 4.814393 57.406125 57.405627 57.414509 57.410610 57.406289 57.373441 57.387935 57.396347 57.400224 57.386029 80.072547 80.065033 4.944804241372D+02 PT496.200S 2017-07-12T09:44:04.000+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 22 23 24 N N C C C C C C C C C C H H H H H H H H H H H H -0.146377 -0.146367 -0.478522 -0.478494 -0.478504 -0.478508 0.278625 0.278602 -0.414011 -0.413999 -0.226542 -0.226430 0.255703 0.228080 0.228089 0.255713 0.228061 0.255695 0.255709 0.228062 0.267567 0.267571 0.230153 0.230124 0.00000 -9.92124 -9.92120 -9.92119 -9.90702 -9.90673 -9.90455 -9.90453 -0.88955 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0.221787 0.254881 0.221787 0.254881 0.254879 0.221786 0.260100 0.260100 0.226321 0.226322 0.00000 -2.48277651e-01 2.54632260e-06 6.60173181e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6311 0.0000 0.0000 0.6311 -61.5094 -75.2246 -69.7806 -0.0002 -0.0006 0.0001 7.3287 -6.3864 -0.9424 -0.0002 -0.0006 0.0001 13.7075 0.0018 -0.0136 19.8689 0.0009 -0.0063 -8.7212 0.0009 -0.0066 -0.0002 -1270.0342 -585.8857 -343.2314 0.0041 0.0196 0.0039 0.0002 0.0318 -0.0001 -311.1059 -311.8064 -153.3731 0.0003 0.0102 0.0022 0 -497.0469017 4.059E-9 2.52E-4 5.4487428,-4.7481025,-0.7006403,-0.0001395,-0.0004352,0.0000404 C01 [X(C10H12N2)] -0.2482777 0.0000025 0.0000066 @ 0.000411864 0.000373364 0.000002593 0.000411214 -0.000373705 0.000002245 -0.000161668 -0.000777088 -0.000166327 -0.000160896 -0.000774962 0.000164720 -0.000160138 0.000777239 -0.000165487 -0.000159830 0.000776848 0.000164030 -0.000364767 -0.000098316 -0.000000824 -0.000365158 0.000097889 -0.000000930 0.000298326 -0.000022695 0.000000067 0.000301649 0.000023912 0.000000088 -0.000047076 0.000503434 0.000000416 -0.000052456 -0.000503801 -0.000000248 -0.000137278 0.000112807 -0.000001068 0.000129760 0.000035644 -0.000161283 0.000130047 0.000035103 0.000160708 -0.000137652 0.000112289 0.000001355 0.000128920 -0.000035808 -0.000161260 -0.000137703 -0.000112917 -0.000001675 -0.000137526 -0.000112934 0.000001288 0.000129175 -0.000036063 0.000161345 0.000038081 -0.000122975 -0.000000054 0.000037586 0.000122984 0.000000299 0.000002334 -0.000085043 -0.000000053 0.000003192 0.000084795 0.000000054 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138941 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7868.inp" -scrdir="/scratch/" chk=000138941-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 000138941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 0 0 0 0 0 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 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| 0.000777 0.000252 0.003452 0.001117 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -6.278540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.5303126100 144 336 144 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618808 0.000000 1.512355 2.537073 0.000000 1.512360 2.537076 2.439054 0.000000 2.537074 1.512355 1.584508 2.908560 0.000000 2.537076 1.512361 2.908535 1.584507 2.439054 0.000000 1.468614 2.423968 2.404356 2.404345 2.833887 2.833902 0.000000 2.423969 1.468613 2.833903 2.833886 2.404347 2.404356 1.420034 0.000000 2.547153 3.741192 3.552017 3.552009 4.142431 4.142455 1.404171 2.458283 0.000000 3.741195 2.547150 4.142449 4.142437 3.552001 3.552024 2.458286 1.404171 2.867162 0.000000 3.811390 4.270405 4.656749 4.656740 4.891795 4.891826 2.422956 2.807536 1.418942 2.464730 0.000000 4.270411 3.811392 4.891820 4.891809 4.656734 4.656763 2.807542 2.422959 2.464731 1.418947 1.416555 0.000000 2.129134 3.284389 1.102506 3.395260 2.235945 3.913016 2.675288 3.247830 3.492649 4.364142 4.540995 4.899346 0.000000 2.123533 3.284456 1.105336 2.648274 2.240641 3.288142 3.353393 3.827482 4.468299 5.180672 5.668306 5.960349 1.789973 0.000000 2.123545 3.284495 2.648308 1.105337 3.288228 2.240646 3.353392 3.827491 4.468288 5.180681 5.668298 5.960349 3.639181 2.374559 0.000000 2.129127 3.284361 3.395252 1.102506 3.913017 2.235947 2.675233 3.247761 3.492598 4.364073 4.540935 4.899277 4.227969 3.639161 1.789973 0.000000 3.284488 2.123538 2.240643 3.288221 1.105335 2.648302 3.827487 3.353390 5.180672 4.468279 5.960333 5.668291 2.988164 2.397408 3.374405 4.355346 0.000000 3.284356 2.129125 2.235943 3.913017 1.102505 3.395255 3.247764 2.675240 4.364063 3.492589 4.899258 4.540924 2.388076 2.988189 4.355352 4.855767 1.789975 0.000000 3.284392 2.129136 3.913014 2.235944 3.395257 1.102505 3.247826 2.675283 4.364149 3.492657 4.899355 4.541013 4.855802 4.355278 2.988166 2.388082 3.639173 4.227969 0.000000 3.284456 2.123538 3.288140 2.240638 2.648272 1.105335 3.827479 3.353393 5.180676 4.468304 5.960352 5.668318 4.355276 3.374248 2.397408 2.988192 2.374551 3.639162 1.789975 0.000000 2.802670 4.593331 3.884119 3.884117 4.806181 4.806205 2.169414 3.447854 1.095194 3.962217 2.202572 3.466278 3.716031 4.637133 4.637116 3.716000 5.798880 5.087753 5.087839 5.798877 0.000000 4.593333 2.802670 4.806196 4.806190 3.884106 3.884132 3.447856 2.169415 3.962215 1.095193 3.466275 2.202573 5.087828 5.798873 5.798891 5.087769 4.637107 3.715986 3.716047 4.637144 5.057164 0.000000 4.716783 5.366110 5.599774 5.599767 5.942942 5.942976 3.418596 3.903450 2.180026 3.452612 1.095976 2.177750 5.375605 6.581728 6.581716 5.375550 7.022286 5.904786 5.904889 7.022307 2.538332 4.368778 0.000000 5.366114 4.716783 5.942965 5.942956 5.599756 5.599790 3.903454 3.418597 3.452612 2.180030 2.177752 1.095974 5.904874 7.022300 7.022301 5.904807 6.581705 5.375532 5.375626 6.581741 4.368780 2.538333 2.500037 0.000000 C10H12N2 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 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:24NNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8426248 0.8727006 0.7620346 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= 4656 NPrTT= 23724 LenC2= 4517 LenP2D= 16305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.52D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.905710047411 -496.958916929243 -0.053206881832 -497.037570719350 -0.078653790107 -497.036827214124 0.000743505226 -497.047084134555 -0.010256920430 -497.047148861213 -0.000064726658 -497.047162715815 -0.000013854602 -497.046901119084 0.000261596731 -497.046901296760 -0.000000177676 -497.046901613896 -0.000000317136 -497.046901685600 -0.000000071704 -497.046901689657 -0.000000004057 -497.046901690018 -0.000000000361 -497.046901690153 -0.000000000135 -497.046901690144 0.000000000009 -497.046901690 15 4.944804265186e+02 -2.566114259299e+03 8.690566184799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 2.15D+02 8.41D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 4.77D+01 1.66D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 2.58D-01 8.91D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 1.07D-04 1.48D-03. 44 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 2.58D-08 2.38D-05. 6 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 2.64D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 8.66D-16 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.864 0.000 109.395 -0.004 0.000 79.675 246.868 0.000 222.670 -0.007 -0.001 126.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910.300S 2017-07-12T09:47:56.000+02:00 -14.00072 -14.00070 -9.92830 -9.92801 -9.92125 -9.92124 -9.92119 -9.92119 -9.90702 -9.90673 -9.90455 -9.90453 -0.88955 -0.80681 -0.76763 -0.68514 -0.67857 -0.67159 -0.59418 -0.57352 -0.55813 -0.53647 -0.48777 -0.47213 -0.43283 -0.43117 -0.41858 -0.40325 -0.38110 -0.37870 -0.35918 -0.35445 -0.35179 -0.33975 -0.33473 -0.31675 -0.31100 -0.28649 -0.28625 -0.22471 -0.21927 -0.20828 -0.15646 -0.03657 -0.03574 0.04081 0.09591 0.09932 0.10385 0.10866 0.11104 0.11255 0.12166 0.13432 0.14337 0.14414 0.15255 0.16482 0.17379 0.18724 0.18915 0.20035 0.21437 0.22203 0.23448 0.23666 0.25799 0.26076 0.28066 0.28303 0.28883 0.28999 0.29443 0.30541 0.30936 0.32663 0.33205 0.33618 0.35400 0.36044 0.36944 0.37082 0.37610 0.39161 0.39754 0.41434 0.42735 0.43018 0.44346 0.45929 0.46014 0.48278 0.51925 0.54793 0.56834 0.58756 0.60562 0.62373 0.63181 0.64607 0.65967 0.67981 0.71489 0.71653 0.72382 0.80724 0.85135 0.87148 0.88217 0.90200 0.91882 0.94753 0.95293 0.98739 0.99147 0.99349 1.03204 1.05424 1.08529 1.10897 1.14269 1.16035 1.16539 1.19262 1.21526 1.25605 1.29745 1.34292 1.41195 1.46925 1.48576 1.78833 22.31080 22.51091 22.56877 22.56902 22.58572 22.62974 22.65018 22.65971 22.68512 22.79168 31.51896 31.66093 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 22 23 24 N N C C C C C C C C C C H H H H H H H H H H H H -0.158929 -0.158930 -0.462559 -0.462567 -0.462568 -0.462557 0.266879 0.266880 -0.396656 -0.396657 -0.225919 -0.225924 0.254878 0.221785 0.221787 0.254881 0.221787 0.254881 0.254879 0.221786 0.260099 0.260100 0.226320 0.226322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.158929 -0.158930 0.014105 0.014101 0.014100 0.014108 0.266879 0.266880 -0.136557 -0.136557 0.000402 0.000398 0.00000 -2.48277553e-01 -6.69953224e-07 6.61988547e-06 1.41864014e+02 -7.83083346e-05 1.09395257e+02 -3.70838339e-03 -1.44184925e-04 7.96748170e+01 -7.4419 -0.0009 -0.0008 0.0002 19.8039 32.9327 124.5000 126.0109 183.3424 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 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|A|A|A|A|A|A|A|A|A 124.4073 125.2130 183.3384 292.7049 360.5536 370.7280 375.4347 500.8341 525.9844 529.3462 532.5023 586.8963 619.8835 725.4362 741.2142 771.4364 785.2401 791.4167 800.9376 806.2777 870.0346 871.5347 891.6233 937.8534 956.0427 967.1597 974.1660 991.2547 1009.5804 1021.5519 1069.2154 1095.7405 1126.1311 1153.9095 1169.2339 1193.3656 1203.8898 1226.8266 1257.1295 1290.1550 1290.2928 1291.7431 1293.7914 1308.6301 1309.4590 1380.6735 1444.7165 1451.7935 1452.2492 1461.6835 1464.0992 1472.5970 1590.5775 1613.3009 3000.1070 3000.5853 3011.0393 3013.9888 3066.8056 3069.3271 3088.3386 3094.3637 3125.6222 3139.4302 3151.6924 3163.7512 3.6581 2.3399 2.3456 1.9477 2.8887 3.3936 3.2326 4.5327 3.2339 4.4945 4.4047 10.0148 3.6779 5.4429 5.9449 1.2420 4.7293 3.4915 1.2631 1.5527 3.8062 2.7624 1.4495 4.1276 1.4478 4.6878 2.5027 1.3182 2.0038 4.2206 2.8238 3.3674 1.5653 1.2485 1.9258 1.7877 1.2226 1.1084 1.4327 1.1649 1.2140 1.4629 1.2454 1.4838 1.2794 7.0087 2.2901 1.0798 2.8483 1.0761 1.1100 1.1184 6.9011 7.5674 1.0605 1.0600 1.0610 1.0625 1.1040 1.1050 1.1063 1.1074 1.0853 1.0901 1.0953 1.1004 0.0334 0.0216 0.0465 0.0983 0.2213 0.2748 0.2685 0.6699 0.5271 0.7420 0.7359 2.0324 0.8327 1.6876 1.9243 0.4355 1.7181 1.2885 0.4774 0.5947 1.6975 1.2363 0.6789 2.1390 0.7797 2.5835 1.3993 0.7631 1.2033 2.5950 1.9020 2.3821 1.1695 0.9795 1.5512 1.5000 1.0440 0.9829 1.3341 1.1424 1.1908 1.4382 1.2283 1.4971 1.2925 7.8717 2.8162 1.3409 3.5393 1.3546 1.4019 1.4290 10.2867 11.6045 5.6237 5.6228 5.6674 5.6865 6.1177 6.1335 6.2170 6.2476 6.2468 6.3304 6.4103 6.4893 3.6348 0.0000 0.0000 1.6796 0.0816 2.0589 0.0284 0.0000 20.6405 0.1356 1.4033 0.5602 0.0000 1.9640 37.7519 73.9058 1.1468 0.0000 0.2469 24.3286 1.1398 2.4967 0.0000 10.3195 0.3200 0.8345 0.0000 0.0000 11.5255 31.7595 6.4746 0.0000 1.4875 7.3450 0.0018 21.9103 1.1979 0.0000 0.9410 5.8325 0.1571 1.7456 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