Gaussian 09 GINC-KIMIK2077 CBGUSER 000260112 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6026.inp" -scrdir="/scratch/" chk=000260112.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260112 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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 R27 1 1 2 2 3 3 4 4 5 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 8 10 5 8 6 8 7 11 7 14 12 15 16 13 17 18 19 20 21 22 23 24 25 26 27 1.3491 1.4814 1.3467 1.4834 1.3695 1.3753 1.3712 1.3803 1.4046 1.4893 1.4087 1.0833 1.5127 1.1029 1.1029 1.5126 1.1028 1.1028 1.1001 1.1045 1.1001 1.0965 1.0993 1.0993 1.096 1.0999 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 6 3 3 7 1 1 4 5 5 6 2 2 3 1 1 1 12 12 15 2 2 2 13 13 17 5 5 5 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 8 8 7 11 11 4 7 7 6 14 14 3 4 4 12 15 16 15 16 16 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.8731 117.2217 116.2903 114.8435 121.9463 116.5674 121.4863 119.7444 117.122 123.1336 117.3229 122.1611 120.5161 113.6302 119.9065 126.4634 102.5302 107.7922 107.8546 113.8019 113.7948 110.4354 102.0687 107.946 108.0079 113.822 113.8154 110.5292 111.2506 112.0038 111.2506 107.2251 107.6507 107.2254 111.2101 111.4909 111.4905 107.9539 107.9526 106.5277 111.315 111.4228 111.4222 108.0817 108.0801 106.3015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 10 10 8 8 8 8 8 5 5 8 8 6 6 3 3 11 11 3 3 3 7 7 7 1 1 4 4 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 9 9 9 8 8 10 10 10 5 5 8 8 6 6 8 8 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 7 12 15 16 3 4 13 17 18 7 11 2 4 1 7 2 3 6 14 6 14 19 20 21 19 20 21 5 14 5 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 0.0646 -179.9439 179.7179 -59.9168 59.3328 -179.934 0.0809 179.7377 -60.0374 59.4933 -0.0018 179.9992 -179.9817 0.0022 179.9898 -0.0012 179.9823 -0.0008 0.0001 179.9993 179.999 -0.0017 -119.9896 0.0001 119.9902 60.0114 -179.9988 -60.0088 -179.9897 0.0111 0.0015 -179.9977 179.9491 -59.5102 59.4103 63.8356 -175.6237 -56.7032 -63.8665 56.6742 175.5947 179.9533 -59.3176 59.2267 63.9243 -175.3466 -56.8023 -63.9473 56.7818 175.326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5219 LenP2D= 17450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00598 0.00599 0.00614 0.00908 0.01530 0.01989 0.01998 0.02015 0.02056 0.02086 0.02105 0.02365 0.02397 0.05303 0.05459 0.05470 0.05605 0.05708 0.05802 0.05823 0.05829 0.07375 0.07459 0.10794 0.11044 0.13414 0.13429 0.15479 0.15897 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16327 0.21899 0.22272 0.23430 0.23638 0.24923 0.25000 0.25000 0.25017 0.27144 0.28318 0.29115 0.31087 0.32355 0.33200 0.33350 0.33359 0.33373 0.33395 0.33540 0.33671 0.33694 0.33696 0.33729 0.33756 0.34091 0.34203 0.34509 0.35056 0.35847 0.41516 0.43287 0.45058 0.48295 0.48828 0.50921 0.54156 0.55497 RFO step: Lambda=-5.24499033D-07. 1 2 3 0.00159689 0.00000129 0.00000000 0.00000052 0.00000017 0.00000017 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 R27 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 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 2.60865 2.82089 2.60709 2.81592 2.59647 2.57056 2.57054 2.58079 2.67380 2.85777 2.67409 2.06142 2.88233 2.08844 2.08841 2.88259 2.08938 2.08936 2.08919 2.07917 2.08919 2.08887 2.08492 2.08492 2.08917 2.08465 2.08466 2.05135 2.04791 2.02463 2.01746 2.12423 2.03612 2.12283 2.08568 2.05670 2.14081 2.03998 2.13479 2.10842 1.99754 2.06638 2.21927 1.85425 1.89580 1.89586 1.96450 1.96455 1.88677 1.85150 1.89870 1.89867 1.96379 1.96383 1.88554 1.93793 1.91091 1.93794 1.90181 1.87254 1.90181 1.91533 1.93584 1.93581 1.89213 1.89212 1.89147 1.91649 1.93426 1.93424 1.89389 1.89388 1.89004 0.00022 -3.14150 3.14094 -1.02486 1.02346 3.14124 0.00078 3.14115 -1.02548 1.02456 0.00012 -3.14138 -3.14078 -0.00044 3.14135 -0.00011 3.14073 0.00043 0.00014 -3.14152 -3.14154 -0.00003 -2.10073 -0.00003 2.10068 1.04095 -3.14153 -1.04082 3.14158 0.00006 -0.00015 3.14152 3.14127 -1.05172 1.05110 1.06853 -3.12447 -1.02164 -1.06907 1.02112 3.12395 3.14145 -1.04959 1.04934 1.06731 -3.12374 -1.02481 -1.06759 1.02455 3.12348 -0.00001 -0.00008 0.00005 -0.00008 0.00017 -0.00007 0.00008 0.00023 0.00001 -0.00009 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00002 0.00005 0.00005 0.00012 0.00026 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00003 -0.00005 -0.00004 0.00009 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00004 0.00004 0.00003 -0.00005 -0.00002 -0.00005 0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00017 -0.00003 0.00027 -0.00004 0.00001 0.00017 0.00004 -0.00001 0.00005 -0.00002 0.00001 -0.00005 0.00000 -0.00001 -0.00010 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00026 0.00005 0.00019 0.00011 -0.00001 -0.00010 0.00013 0.00000 -0.00013 -0.00002 -0.00002 0.00004 -0.00012 0.00031 -0.00019 -0.00010 0.00001 0.00002 0.00005 0.00006 -0.00004 -0.00014 -0.00006 -0.00004 0.00011 0.00012 0.00001 -0.00004 -0.00006 -0.00004 0.00009 -0.00003 0.00009 -0.00024 0.00002 0.00003 0.00006 0.00006 0.00008 -0.00027 0.00003 0.00003 0.00006 0.00006 0.00009 0.00001 0.00004 -0.00008 -0.00007 -0.00011 0.00021 -0.00010 -0.00005 -0.00004 -0.00008 -0.00004 -0.00006 -0.00021 0.00013 0.00007 0.00003 0.00023 -0.00013 -0.00004 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00005 -0.00006 -0.00001 0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00009 0.00004 0.00001 -0.00006 0.00007 -0.00003 -0.00009 0.00004 -0.00003 -0.00011 0.00006 0.00008 0.00000 0.00016 -0.00010 -0.00018 -0.00002 -0.00002 -0.00043 0.00008 -0.00055 0.00031 -0.00012 -0.00006 0.00037 -0.00001 -0.00031 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00019 -0.00001 0.00000 0.00005 0.00001 0.00004 -0.00005 0.00011 0.00011 -0.00007 0.00013 0.00013 0.00031 0.00051 -0.00001 -0.00016 -0.00007 -0.00005 0.00012 0.00000 -0.00014 0.00014 0.00003 0.00022 -0.00025 -0.00002 -0.00005 0.00007 0.00008 0.00012 0.00009 -0.00018 -0.00021 0.00011 0.00021 0.00022 0.00027 -0.00030 -0.00033 -0.00003 0.00025 0.00023 0.00023 -0.00039 0.00003 -0.00039 0.00059 -0.00006 -0.00005 -0.00011 -0.00011 -0.00028 0.00061 -0.00004 -0.00004 -0.00011 -0.00010 -0.00033 -0.00022 0.00002 0.00031 0.00022 0.00046 0.00112 -0.00110 0.00022 0.00010 0.00035 -0.00025 -0.00042 -0.00154 0.00091 0.00047 0.00023 0.00164 -0.00090 -0.00031 -0.00015 -0.00013 0.00003 0.00026 0.00009 -0.00010 0.00009 -0.00008 -0.00027 0.00008 -0.00008 0.00032 0.00017 0.00008 0.00029 -0.00013 -0.00002 0.00019 -0.00023 0.00013 0.00034 -0.00008 0.00003 0.00026 -0.00021 -0.00021 0.00002 -0.00045 0.00030 0.00054 0.00006 -0.00005 -0.00027 0.00005 -0.00029 0.00027 -0.00011 0.00012 0.00040 -0.00001 -0.00026 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00010 -0.00003 -0.00002 0.00005 0.00003 0.00005 -0.00005 0.00011 0.00011 -0.00007 0.00013 0.00013 0.00033 0.00077 0.00004 0.00003 0.00004 -0.00006 0.00002 0.00014 -0.00015 0.00001 0.00001 0.00020 -0.00021 -0.00014 0.00026 -0.00012 -0.00002 0.00012 0.00011 -0.00012 -0.00015 0.00007 0.00007 0.00016 0.00023 -0.00020 -0.00022 -0.00002 0.00021 0.00017 0.00018 -0.00029 0.00000 -0.00029 0.00035 -0.00003 -0.00003 -0.00005 -0.00005 -0.00020 0.00034 -0.00001 0.00000 -0.00005 -0.00005 -0.00024 -0.00021 0.00006 0.00023 0.00014 0.00036 0.00133 -0.00120 0.00017 0.00007 0.00026 -0.00029 -0.00048 -0.00175 0.00104 0.00054 0.00026 0.00186 -0.00103 -0.00035 -0.00017 -0.00015 0.00003 0.00022 0.00010 -0.00004 0.00003 -0.00009 -0.00024 0.00009 -0.00008 0.00037 0.00019 0.00006 0.00020 -0.00009 -0.00001 0.00013 -0.00016 0.00010 0.00025 -0.00005 0.00000 0.00015 -0.00016 -0.00013 0.00002 -0.00029 0.00021 0.00036 0.00005 2.60860 2.82062 2.60714 2.81564 2.59674 2.57044 2.57065 2.58120 2.67379 2.85751 2.67406 2.06147 2.88231 2.08843 2.08842 2.88269 2.08935 2.08934 2.08924 2.07920 2.08924 2.08882 2.08503 2.08503 2.08910 2.08478 2.08478 2.05169 2.04868 2.02467 2.01749 2.12426 2.03607 2.12286 2.08582 2.05655 2.14082 2.03999 2.13499 2.10821 1.99740 2.06664 2.21914 1.85423 1.89592 1.89597 1.96438 1.96440 1.88684 1.85158 1.89886 1.89891 1.96359 1.96361 1.88551 1.93814 1.91107 1.93812 1.90152 1.87254 1.90152 1.91568 1.93581 1.93578 1.89207 1.89207 1.89127 1.91683 1.93425 1.93424 1.89385 1.89383 1.88980 0.00001 -3.14145 3.14117 -1.02471 1.02382 -3.14061 -0.00042 3.14133 -1.02541 1.02482 -0.00017 3.14133 3.14065 0.00061 -3.14130 0.00015 -3.14059 -0.00060 -0.00021 3.14149 3.14149 0.00000 -2.10051 0.00007 2.10063 1.04098 3.14156 -1.04106 -3.14152 -0.00003 0.00022 -3.14148 3.14133 -1.05152 1.05101 1.06852 -3.12433 -1.02180 -1.06897 1.02136 3.12390 3.14145 -1.04944 1.04918 1.06717 -3.12372 -1.02510 -1.06739 1.02491 3.12353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000047 0.005974 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.234946e-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 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 8 10 5 8 6 8 7 11 7 14 12 15 16 13 17 18 19 20 21 22 23 24 25 26 27 1.3804 1.4927 1.3796 1.4901 1.374 1.3603 1.3603 1.3657 1.4149 1.5123 1.4151 1.0909 1.5253 1.1052 1.1051 1.5254 1.1057 1.1056 1.1056 1.1002 1.1056 1.1054 1.1033 1.1033 1.1055 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001 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 6 8 5 6 3 3 7 1 1 4 5 5 6 2 2 3 1 1 1 12 12 15 2 2 2 13 13 17 5 5 5 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 8 8 7 11 11 4 7 7 6 14 14 3 4 4 12 15 16 15 16 16 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.5339 117.3368 116.0028 115.5917 121.7093 116.6613 121.6295 119.5007 117.84 122.6593 116.8824 122.3143 120.8033 114.4508 118.3947 127.1545 106.2405 108.6211 108.6246 112.5577 112.5603 108.1037 106.0834 108.7873 108.786 112.5169 112.5193 108.0333 111.035 109.487 111.0357 108.9658 107.2885 108.9659 109.7401 110.9155 110.9138 108.4109 108.4104 108.3735 109.8068 110.8249 110.8238 108.5121 108.5114 108.2915 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 9 9 6 6 6 10 10 8 8 8 8 8 5 5 8 8 6 6 3 3 11 11 3 3 3 7 7 7 1 1 4 4 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 9 9 9 8 8 10 10 10 5 5 8 8 6 6 8 8 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 7 12 15 16 3 4 13 17 18 7 11 2 4 1 7 2 3 6 14 6 14 19 20 21 19 20 21 5 14 5 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 0.0126 -179.9948 179.9626 -58.72 58.6401 -180.0199 0.0447 179.9748 -58.7555 58.703 0.0069 180.0122 180.0464 -0.025 -180.0141 -0.0063 -180.0492 0.0247 0.0083 180.0039 180.0027 -0.0016 -120.363 -0.0018 120.36 59.6422 180.0035 -59.6347 -180.0009 0.0033 -0.0086 -180.0044 179.9814 -60.2594 60.2238 61.222 -179.0188 -58.5356 -61.2534 58.5058 178.989 179.9919 -60.1372 60.1226 61.1521 -178.977 -58.7172 -61.1686 58.7023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707696 0.000000 4.125771 2.278099 0.000000 2.352846 2.360602 2.460357 0.000000 3.621667 3.523932 1.369476 2.804709 0.000000 1.349089 3.566774 2.777262 1.371223 2.402876 0.000000 2.353163 4.067093 2.425677 2.444678 1.404585 1.408727 0.000000 3.569665 1.346658 1.375319 1.380348 2.331397 2.318635 2.722143 0.000000 1.481427 4.942933 5.018943 2.724585 4.828231 2.425571 3.711364 4.104131 0.000000 4.925787 1.483398 3.645552 2.716205 4.747909 4.086576 4.969750 2.416926 4.705154 0.000000 4.877620 4.709818 2.432651 4.293321 1.489282 3.789694 2.525057 3.684313 6.196064 6.059532 0.000000 2.335657 6.450827 6.356472 4.190224 5.955883 3.616644 4.673431 5.558473 1.512710 6.191765 7.196493 0.000000 6.433921 2.329558 4.589343 4.182383 5.853122 5.541426 6.297493 3.605581 6.190795 1.512635 7.008568 7.660497 0.000000 2.587692 5.150376 3.412377 3.415772 2.183168 2.169750 1.083284 3.805289 4.065266 6.022814 2.781546 4.708386 7.372796 0.000000 2.099914 4.658780 4.997323 2.662956 4.980750 2.695916 4.016208 3.974094 1.102937 4.290450 6.387346 2.202597 5.728084 4.498508 0.000000 2.100723 4.650909 4.991727 2.656467 4.976959 2.692810 4.014012 3.967360 1.102940 4.282667 6.384190 2.202513 5.722094 4.498144 1.811743 0.000000 4.639558 2.103517 3.962802 2.653034 4.916820 3.955178 4.957782 2.688778 4.288535 1.102813 6.281232 5.727523 2.202677 5.960952 4.078547 3.644952 0.000000 4.632650 2.104312 3.960767 2.647277 4.913421 3.949155 4.952768 2.685909 4.281827 1.102809 6.278508 5.722850 2.202593 5.955635 3.645936 4.063468 1.812563 0.000000 5.113619 5.395409 3.171682 4.813764 2.148448 4.164410 2.851516 4.336570 6.482018 6.702050 1.100103 7.365028 7.684132 2.848470 6.843980 6.602224 6.768984 6.999772 0.000000 5.761823 4.659966 2.523607 4.794952 2.161135 4.563777 3.448016 3.895748 6.988703 6.107442 1.104510 8.097109 6.843357 3.852276 7.098129 7.094108 6.432420 6.430845 1.774768 0.000000 5.113519 5.395550 3.171687 4.813762 2.148450 4.164392 2.851500 4.336581 6.482285 6.701773 1.100105 7.366851 7.682541 2.848457 6.604383 6.841245 7.002951 6.766137 1.776055 1.774772 0.000000 3.327092 6.988618 7.181990 4.870877 6.909395 4.522878 5.680224 6.250452 2.165847 6.507597 8.204207 1.096530 7.905210 5.783385 2.587943 2.588037 5.991956 5.987639 8.398179 9.066011 8.399930 0.000000 2.576830 6.892133 6.596163 4.603171 6.067240 3.864183 4.742459 5.921596 2.171468 6.743326 7.208921 1.099327 8.220724 4.628498 3.113743 2.549941 6.171936 6.421344 7.211395 8.154594 7.427547 1.775967 0.000000 2.575965 6.897356 6.600188 4.606805 6.070078 3.866140 4.744028 5.925968 2.171469 6.748279 7.211405 1.099334 8.224950 4.628511 2.550214 3.113678 6.430528 6.172931 7.427095 8.157798 7.215761 1.775958 1.762003 0.000000 6.971154 3.323088 5.601088 4.863165 6.816421 6.233650 7.131925 4.513411 6.505497 2.166716 8.031878 7.904630 1.096042 8.188753 5.990838 5.985225 2.589923 2.589970 8.691143 7.913268 8.689554 8.000255 8.512686 8.516742 0.000000 6.875868 2.566189 4.650485 4.595128 5.951870 5.904237 6.528912 3.850398 6.743544 2.170982 6.994836 8.221908 1.099888 7.603069 6.174174 6.421802 3.113501 2.549994 7.780845 6.729983 7.575231 8.514760 8.842951 8.669888 1.777466 0.000000 6.880446 2.565394 4.652003 4.598356 5.954468 5.908152 6.532550 3.852243 6.747799 2.170982 6.997041 8.225205 1.099897 7.607068 6.431746 6.173171 2.550211 3.113435 7.579780 6.731228 7.781284 8.517878 8.668891 8.849981 1.777455 1.760303 0.000000 0.7993213 0.5811523 0.3401338 -10.00191 -9.95633 -9.95261 -9.95195 -9.90234 -9.89180 -9.88723 -9.88596 -1.00473 -0.99654 -0.88488 -0.81226 -0.73469 -0.70847 -0.68794 -0.65358 -0.59100 -0.58398 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1.78563 22.34163 22.44328 22.49808 22.50594 22.51129 22.62703 22.63577 22.64032 22.71436 31.52856 31.54631 41.53816 41.55349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80193 -18.79625 -14.00341 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85933 0.94805 0.88638 1.11693 1.04921 1.28230 0.29007 0.21486 0.45800 1.13234 0.85929 0.95397 0.87452 1.14612 1.01756 1.27772 0.31481 0.16236 0.44964 1.15977 0.83028 0.88932 0.74556 1.10922 0.93106 0.88757 0.25129 -0.05553 0.29930 1.15965 0.83043 0.87437 0.73966 0.90365 1.12965 0.92662 -0.06705 0.28911 0.35244 1.17448 0.81407 0.77701 0.32052 0.89273 0.92343 0.72535 0.03109 -0.11945 0.21787 1.17442 0.81407 0.79066 0.20655 0.80919 0.93512 0.78885 -0.01316 0.06124 0.19074 1.17422 0.81414 0.74267 0.51676 0.93778 0.89879 0.83778 0.14648 0.12610 0.26040 1.17440 0.81428 0.78831 0.26424 0.83693 0.88273 0.80159 0.13815 0.14261 0.19197 1.17444 0.81417 0.75395 0.59838 0.93448 0.66573 0.97989 0.06241 0.04413 0.20153 1.17444 0.81417 0.75427 0.59537 0.94393 0.65731 0.97851 0.07025 0.04063 0.20001 1.17416 0.81430 0.72613 0.71518 0.95005 0.87461 0.92648 0.26154 0.14002 0.20297 1.17419 0.81432 0.72664 0.67877 0.86373 0.93091 0.93801 0.11620 0.21490 0.23127 1.17419 0.81432 0.72674 0.67978 0.86716 0.92600 0.93922 0.12267 0.20248 0.23571 0.51281 0.22656 0.51406 0.26060 0.51400 0.26054 0.51429 0.26321 0.51424 0.26316 0.50845 0.25992 0.50521 0.23401 0.50845 0.25993 0.51121 0.27768 0.51006 0.25658 0.51006 0.25656 0.51168 0.28119 0.50950 0.25435 0.50950 0.25430 -2.2360 -2.1301 -0.0013 3.0882 -79.1372 -64.5407 -77.4584 -3.5329 -0.0170 -0.0010 -5.4251 9.1714 -3.7463 -3.5329 -0.0170 -0.0010 -12.5670 33.0601 -0.0018 -1.6659 -23.8833 -0.0062 1.8656 5.8271 -0.0051 0.0074 -2346.5662 -1703.5495 -108.3222 1.4973 0.6091 -3.1116 -0.0640 0.6615 -0.0584 -642.8805 -407.0882 -321.0735 -0.0286 0.2242 1.2253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724053 0.000000 4.158808 2.303743 0.000000 2.367551 2.358055 2.441210 0.000000 3.667561 3.552981 1.373994 2.791341 0.000000 1.380439 3.572737 2.778501 1.360269 2.411437 0.000000 2.394272 4.093201 2.435876 2.435209 1.414913 1.415069 0.000000 3.582886 1.379611 1.360281 1.365696 2.318845 2.306590 2.714120 0.000000 1.492750 4.929276 5.038576 2.743901 4.868158 2.457453 3.753749 4.109461 0.000000 4.908126 1.490122 3.669421 2.716109 4.770677 4.076372 4.981950 2.451921 4.650531 0.000000 4.949356 4.760247 2.457547 4.302784 1.512268 3.822496 2.556008 3.693597 6.264297 6.107304 0.000000 2.414177 6.454513 6.434231 4.239048 6.074866 3.710600 4.800988 5.598974 1.525263 6.124176 7.356747 0.000000 6.433519 2.409719 4.703870 4.213080 5.958912 5.569134 6.371457 3.704889 6.119810 1.525403 7.152154 7.558765 0.000000 2.633685 5.184043 3.430908 3.415751 2.200480 2.184804 1.090858 3.804859 4.120324 6.039893 2.814972 4.866349 7.450421 0.000000 2.122075 4.623605 5.006108 2.675622 5.015399 2.726369 4.058980 3.968973 1.105154 4.211530 6.450992 2.200242 5.625279 4.558020 0.000000 2.122112 4.622277 5.005292 2.674736 5.014788 2.725859 4.058608 3.968153 1.105141 4.210047 6.450456 2.200265 5.623764 4.557893 1.789342 0.000000 4.597240 2.122295 3.988715 2.646974 4.936513 3.931064 4.959351 2.723233 4.206025 1.105650 6.328396 5.625415 2.200244 5.964840 3.972282 3.544905 0.000000 4.597413 2.122273 3.988645 2.646862 4.936620 3.931195 4.959511 2.722841 4.206195 1.105643 6.328538 5.625910 2.200268 5.965061 3.546400 3.970869 1.789351 0.000000 5.183536 5.448147 3.198786 4.823828 2.170117 4.196132 2.878884 4.347302 6.552195 6.750056 1.105552 7.534404 7.826324 2.876870 6.909228 6.674208 6.816637 7.046658 0.000000 5.797542 4.664239 2.503107 4.758636 2.146534 4.557219 3.449302 3.859996 7.012527 6.112872 1.100248 8.210391 6.958248 3.869078 7.112244 7.111597 6.441375 6.441452 1.795396 0.000000 5.183525 5.448384 3.198776 4.823821 2.170127 4.196139 2.878846 4.347191 6.552241 6.750313 1.105552 7.534645 7.826657 2.876807 6.674632 6.908759 7.046705 6.817054 1.780717 1.795398 0.000000 3.388655 6.911597 7.202946 4.870147 6.987360 4.582207 5.779367 6.231099 2.164994 6.349873 8.329644 1.105382 7.684674 5.928795 2.548727 2.548959 5.801720 5.802101 8.540315 9.133494 8.540497 0.000000 2.666538 6.922642 6.708422 4.668233 6.224174 3.979853 4.904123 5.986860 2.178343 6.695101 7.412790 1.103294 8.144451 4.824992 3.114021 2.548523 6.085181 6.343415 7.427008 8.314980 7.638838 1.791500 0.000000 2.666214 6.923466 6.708808 4.668617 6.224356 3.979947 4.904084 5.987262 2.178322 6.696077 7.412898 1.103294 8.145573 4.824689 2.548647 3.114014 6.343737 6.086773 7.638527 8.315207 7.427363 1.791495 1.789384 0.000000 6.884024 3.385213 5.686902 4.841710 6.881892 6.195424 7.147841 4.577440 6.336522 2.166090 8.144374 7.677372 1.105541 8.202643 5.791767 5.790218 2.549168 2.549303 8.798893 8.010253 8.799261 7.643588 8.306534 8.307754 0.000000 6.904739 2.659661 4.802282 4.643817 6.097806 5.960444 6.639609 3.972047 6.693864 2.177217 7.183645 8.146941 1.103151 7.719967 6.088299 6.344193 3.113277 2.548063 7.968669 6.893935 7.766637 8.315958 8.800977 8.618392 1.792654 0.000000 6.904578 2.659523 4.802152 4.643806 6.097546 5.960272 6.639359 3.972176 6.693767 2.177205 7.183319 8.146625 1.103153 7.719668 6.345686 6.086840 2.548107 3.113281 7.765937 6.893640 7.968650 8.315751 8.616842 8.801654 1.792647 1.788230 0.000000 0.7584746 0.5911645 0.3357782 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= 155 155 155 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5211 LenP2D= 17375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.233531922507 -610.295083111998 -0.061551189490 -610.488659088402 -0.193575976404 -610.495294553674 -0.006635465272 -610.512265307273 -0.016970753599 -610.514046816880 -0.001781509608 -610.514131893370 -0.000085076489 -610.514150667448 -0.000018774078 -610.514152144681 -0.000001477233 -610.514191207649 -0.000039062969 -610.514191366032 -0.000000158383 -610.514191353975 0.000000012057 -610.514191404181 -0.000000050205 -610.514191406146 -0.000000001965 -610.514191406260 -0.000000000114 -610.514191406264 -0.000000000004 -610.514191406267 -0.000000000003 -610.514191406 17 6.079937201353e+02 -3.010197853853e+03 9.988882688126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79722235e-01 -8.38046920e-01 -5.10436529e-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 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012019674 -0.002232439 0.000049495 0.007736345 -0.005962239 -0.000058937 0.001105917 -0.010392327 0.000000517 0.006121983 0.006987101 0.000000996 0.005999839 -0.006862881 -0.000000264 0.021544146 0.004278930 -0.000030988 -0.000069911 -0.000881766 0.000001913 -0.023811676 0.023945728 0.000038141 -0.003464618 0.005348196 -0.000023502 0.005690934 0.005965909 0.000037555 0.006978669 0.014475294 0.000002872 -0.008049164 -0.005617718 0.000007327 0.007679847 -0.006765667 -0.000006370 -0.004606349 0.002770454 -0.000001868 0.000537356 -0.003816562 0.001108656 0.000535404 -0.003733138 -0.001120063 -0.001365212 -0.003539742 -0.000919198 -0.001357057 -0.003458711 0.000919795 -0.003238828 0.001756447 0.002347562 -0.001307742 -0.004673965 -0.000000687 -0.003235715 0.001756146 -0.002350191 -0.000873907 -0.005949169 0.000001544 0.001051534 0.000779790 0.003704522 0.001018261 0.000779659 -0.003708505 -0.000056884 -0.006423555 -0.000004083 -0.001285255 0.000737423 -0.003420362 -0.001258244 0.000728803 0.003424122 0.023945728 0.006088948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.519516850967 -610.519523327606 -0.000006476639 -610.519522278910 0.000001048696 -610.519523559429 -0.000001280519 -610.519523580760 -0.000000021331 -610.519523582807 -0.000000002047 -610.519523583215 -0.000000000408 -610.519523583234 -0.000000000019 -610.519523583237 -0.000000000004 -610.519523583 9 6.076730649118e+02 -2.999427901269e+03 9.936940204051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802062 -18.793230 -14.005333 -13.993113 -10.016869 -10.005535 -9.959078 -9.956616 -9.950595 -9.909237 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0.846170 0.857802 0.862833 0.894855 0.896675 0.935847 0.967479 0.969881 0.986020 1.043567 1.064561 1.067822 1.073453 1.077138 1.077671 1.084887 1.092358 1.103450 1.109409 1.173797 1.223128 1.263891 1.274782 1.287246 1.334680 1.418616 1.441231 1.745670 1.778577 22.337036 22.440685 22.497170 22.504702 22.508481 22.618700 22.627949 22.629318 22.701707 31.524284 31.541691 41.536245 41.548994 29.115774 29.115640 22.044774 22.045330 15.957103 15.956419 15.957277 15.959694 15.959674 15.953195 15.956432 15.955394 15.956403 2.384000 2.527294 2.035719 2.128514 1.693564 1.547918 1.589366 1.529399 1.727092 1.728510 1.631066 1.626877 1.607917 1.567540 1.589926 1.116101 1.083706 1.320433 1.027981 1.465540 1.062163 1.389185 1.249414 1.229718 1.370307 1.423970 1.288379 1.134901 2.094045 1.246164 2.222651 1.472149 1.911318 2.075933 1.878869 1.925791 1.856344 1.895111 2.214564 2.261886 2.149072 1.271879 1.115491 1.073728 1.151701 1.156171 1.105804 1.598662 1.325181 1.253021 1.166650 1.192325 1.030444 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80206 -18.79323 -14.00533 -13.99311 -10.01687 -10.00554 -9.95908 -9.95662 -9.95059 -9.90924 -9.89582 -9.89184 -9.88915 -0.99202 -0.98114 -0.89052 -0.81823 -0.73204 -0.70265 -0.68599 -0.65404 -0.59046 -0.58486 -0.56306 -0.53336 -0.49092 -0.48039 -0.45043 -0.43731 -0.42687 -0.41660 -0.39634 -0.37339 -0.36847 -0.35693 -0.35318 -0.34723 -0.34623 -0.33926 -0.33530 -0.31963 -0.30515 -0.30321 -0.28580 -0.26790 -0.25965 -0.24268 -0.20602 -0.20322 -0.05591 -0.04254 0.05343 0.06209 0.07979 0.08534 0.09183 0.09989 0.10713 0.11947 0.12380 0.14804 0.15022 0.15900 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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0.91199 1.14051 0.92328 -0.08262 0.28732 0.34487 1.17451 0.81409 0.77582 0.34021 0.88534 0.91737 0.72251 0.03031 -0.11084 0.21951 1.17445 0.81409 0.78945 0.22445 0.80425 0.92858 0.78720 -0.00627 0.05681 0.19197 1.17425 0.81415 0.74292 0.52848 0.93423 0.89558 0.83094 0.14077 0.11977 0.25953 1.17439 0.81430 0.78692 0.26720 0.83385 0.88218 0.80510 0.14371 0.13965 0.19054 1.17444 0.81420 0.75132 0.60031 0.93284 0.66283 0.97682 0.06782 0.04712 0.19612 1.17444 0.81420 0.75143 0.59531 0.93735 0.66117 0.97446 0.07663 0.04125 0.19447 1.17419 0.81431 0.72601 0.72014 0.95081 0.86309 0.92369 0.25418 0.13934 0.20379 1.17422 0.81434 0.72561 0.68590 0.86201 0.92223 0.93604 0.12063 0.20362 0.23396 1.17422 0.81434 0.72576 0.68631 0.86930 0.91361 0.93700 0.12989 0.19000 0.23818 0.50917 0.23300 0.51350 0.26378 0.51350 0.26377 0.51365 0.26812 0.51365 0.26810 0.50628 0.26306 0.50649 0.23358 0.50628 0.26305 0.50739 0.28334 0.50865 0.26044 0.50864 0.26043 0.50766 0.28771 0.50849 0.25859 0.50849 0.25858 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 25 26 27 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.255702 -0.213401 -0.037342 -0.112633 0.231169 0.235022 -0.440598 -0.037839 -0.223833 -0.220710 -0.769549 -0.678568 -0.678611 0.257824 0.222718 0.222735 0.218236 0.218253 0.230660 0.259927 0.230662 0.209266 0.230917 0.230927 0.204625 0.232919 0.232925 0.00000 -9.13043928e-01 -8.14600506e-01 9.66525385e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3207 -2.0705 0.0025 3.1101 -80.6639 -63.4644 -77.6441 -3.3207 0.0028 0.0054 -6.7398 10.4597 -3.7200 -3.3207 0.0028 0.0054 -13.9233 26.0450 0.0445 -3.5583 -25.8377 0.0316 1.6671 3.7135 0.0219 0.0298 -2332.1518 -1783.4205 -108.8012 -4.3440 1.1873 -14.5612 -0.0270 1.1185 -0.0430 -650.3785 -398.9881 -337.7386 -0.0049 0.3344 -1.9018 0 -610.5195236 4.261E-9 7.746E-5 -5.0108406,7.7765426,-2.7657021,-2.4688623,0.002108,0.0040382 C01 [X(C9H14N2O2)] -0.9130439 -0.8146005 0.0009665 @ 0.000051866 -0.000089857 0.000014389 -0.000092126 -0.000142804 -0.000047986 0.000123146 -0.000160581 -0.000038389 -0.000153779 -0.000088379 -0.000034877 -0.000116305 0.000168066 -0.000025343 -0.000107502 0.000048518 -0.000033921 0.000040447 0.000019612 0.000011153 0.000245932 0.000197245 0.000153527 -0.000006897 0.000154066 -0.000008364 0.000044521 0.000192566 -0.000003584 -0.000054626 -0.000206748 0.000007024 0.000103363 -0.000108353 -0.000000110 -0.000101087 -0.000133658 -0.000000111 -0.000043759 -0.000015941 0.000003713 -0.000018401 -0.000012486 -0.000000985 -0.000019699 -0.000014630 0.000005375 0.000018159 -0.000023861 -0.000010375 0.000019057 -0.000032693 0.000008825 0.000021440 0.000038767 0.000022059 0.000005835 0.000041460 -0.000000052 0.000021194 0.000035638 -0.000022028 -0.000036207 0.000017797 0.000000739 -0.000029960 0.000028079 0.000030342 -0.000030441 0.000027236 -0.000030622 0.000034285 0.000017285 -0.000000422 0.000040613 0.000022033 -0.000033076 0.000040930 0.000021624 0.000033097 168.10849999999994 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000260112 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6482.inp" -scrdir="/scratch/" chk=000260112-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 000260112 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000246 0.000078 0.007501 0.002225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.980068e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.5412648964 158 368 158 49 49 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 27 27 27 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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724054 0.000000 4.158809 2.303743 0.000000 2.367551 2.358055 2.441210 0.000000 3.667562 3.552981 1.373994 2.791341 0.000000 1.380438 3.572737 2.778501 1.360269 2.411438 0.000000 2.394273 4.093201 2.435876 2.435209 1.414913 1.415070 0.000000 3.582886 1.379611 1.360281 1.365697 2.318844 2.306590 2.714120 0.000000 1.492750 4.929276 5.038576 2.743900 4.868158 2.457453 3.753749 4.109461 0.000000 4.908127 1.490123 3.669421 2.716109 4.770677 4.076372 4.981950 2.451921 4.650531 0.000000 4.949356 4.760247 2.457547 4.302785 1.512267 3.822497 2.556008 3.693598 6.264296 6.107304 0.000000 2.414177 6.454513 6.434231 4.239049 6.074867 3.710599 4.800988 5.598975 1.525263 6.124177 7.356748 0.000000 6.433519 2.409720 4.703870 4.213080 5.958913 5.569134 6.371457 3.704889 6.119810 1.525403 7.152154 7.558766 0.000000 2.633685 5.184043 3.430907 3.415751 2.200480 2.184804 1.090858 3.804859 4.120325 6.039893 2.814971 4.866350 7.450421 0.000000 2.122075 4.623605 5.006108 2.675622 5.015400 2.726369 4.058980 3.968973 1.105154 4.211530 6.450992 2.200242 5.625280 4.558020 0.000000 2.122111 4.622277 5.005291 2.674736 5.014789 2.725859 4.058607 3.968153 1.105141 4.210047 6.450456 2.200265 5.623765 4.557893 1.789342 0.000000 4.597239 2.122295 3.988715 2.646973 4.936512 3.931064 4.959351 2.723233 4.206025 1.105650 6.328396 5.625415 2.200245 5.964840 3.972282 3.544905 0.000000 4.597414 2.122274 3.988645 2.646862 4.936620 3.931195 4.959511 2.722841 4.206195 1.105643 6.328538 5.625910 2.200268 5.965061 3.546400 3.970870 1.789352 0.000000 5.183537 5.448148 3.198787 4.823829 2.170118 4.196133 2.878885 4.347302 6.552196 6.750056 1.105552 7.534405 7.826325 2.876870 6.909229 6.674209 6.816638 7.046658 0.000000 5.797542 4.664239 2.503107 4.758636 2.146533 4.557219 3.449302 3.859996 7.012527 6.112872 1.100248 8.210391 6.958248 3.869077 7.112244 7.111596 6.441374 6.441452 1.795396 0.000000 5.183525 5.448384 3.198776 4.823821 2.170127 4.196140 2.878846 4.347191 6.552241 6.750313 1.105552 7.534645 7.826657 2.876807 6.674632 6.908759 7.046705 6.817055 1.780717 1.795398 0.000000 3.388655 6.911597 7.202946 4.870147 6.987361 4.582206 5.779367 6.231099 2.164995 6.349873 8.329644 1.105381 7.684675 5.928796 2.548727 2.548959 5.801720 5.802102 8.540316 9.133494 8.540497 0.000000 2.666538 6.922642 6.708422 4.668233 6.224174 3.979853 4.904123 5.986860 2.178343 6.695102 7.412790 1.103294 8.144452 4.824993 3.114021 2.548523 6.085181 6.343416 7.427008 8.314980 7.638837 1.791499 0.000000 2.666213 6.923466 6.708807 4.668616 6.224356 3.979946 4.904084 5.987261 2.178322 6.696076 7.412898 1.103293 8.145573 4.824689 2.548646 3.114013 6.343736 6.086773 7.638527 8.315207 7.427362 1.791494 1.789384 0.000000 6.884024 3.385213 5.686902 4.841710 6.881892 6.195424 7.147841 4.577440 6.336522 2.166089 8.144375 7.677372 1.105541 8.202643 5.791767 5.790218 2.549168 2.549303 8.798893 8.010252 8.799261 7.643588 8.306535 8.307753 0.000000 6.904739 2.659661 4.802282 4.643817 6.097806 5.960444 6.639609 3.972047 6.693863 2.177218 7.183645 8.146941 1.103151 7.719967 6.088299 6.344194 3.113278 2.548063 7.968670 6.893934 7.766637 8.315958 8.800977 8.618392 1.792655 0.000000 6.904579 2.659523 4.802153 4.643806 6.097546 5.960273 6.639360 3.972176 6.693767 2.177205 7.183320 8.146626 1.103152 7.719669 6.345687 6.086841 2.548108 3.113281 7.765938 6.893640 7.968651 8.315751 8.616843 8.801654 1.792647 1.788230 0.000000 C9H14N2O2 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 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,11,9,10,7,5,6,8,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:27OON2N2C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5s6;s2s3s4;s1;s2;s5;s9;s10;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7584745 0.5911644 0.3357781 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= 5671 NPrTT= 28756 LenC2= 5211 LenP2D= 17375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.246927459393 -610.307333969509 -0.060406510116 -610.498898195817 -0.191564226308 -610.505864324560 -0.006966128742 -610.517598532216 -0.011734207657 -610.519379298194 -0.001780765977 -610.519442785545 -0.000063487351 -610.519454822417 -0.000012036872 -610.519456183487 -0.000001361070 -610.519521816283 -0.000065632795 -610.519521932843 -0.000000116560 -610.519521934350 -0.000000001507 -610.519521988424 -0.000000054074 -610.519521991991 -0.000000003567 -610.519521992094 -0.000000000103 -610.519521992115 -0.000000000021 -610.519521992100 0.000000000015 -610.519521992 17 6.076730730397e+02 -2.999427872503e+03 9.936940125752e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.49D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 1.39D+02 2.06D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 4.27D-01 7.49D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 1.78D-04 1.34D-03. 50 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 1.25D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 7.69D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 3.01D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.814 -1.179 152.643 0.000 0.005 72.358 262.031 -0.749 249.105 0.000 0.017 114.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.800S 2018-02-20T09:37:20.000+01:00 -18.80206 -18.79323 -14.00533 -13.99311 -10.01687 -10.00554 -9.95908 -9.95662 -9.95059 -9.90924 -9.89582 -9.89184 -9.88915 -0.99202 -0.98114 -0.89052 -0.81823 -0.73204 -0.70265 -0.68599 -0.65404 -0.59046 -0.58486 -0.56306 -0.53336 -0.49092 -0.48039 -0.45043 -0.43731 -0.42687 -0.41660 -0.39634 -0.37339 -0.36847 -0.35693 -0.35318 -0.34723 -0.34623 -0.33926 -0.33530 -0.31963 -0.30515 -0.30321 -0.28580 -0.26790 -0.25965 -0.24268 -0.20602 -0.20322 -0.05591 -0.04254 0.05343 0.06209 0.07979 0.08534 0.09183 0.09990 0.10713 0.11947 0.12380 0.14804 0.15022 0.15901 0.15913 0.16654 0.17060 0.17240 0.18624 0.18669 0.19032 0.19278 0.19563 0.20499 0.21614 0.23325 0.23646 0.25851 0.26114 0.26612 0.26824 0.26999 0.27309 0.28276 0.28367 0.29216 0.30514 0.31434 0.31740 0.33067 0.33848 0.35777 0.36367 0.36947 0.38225 0.40607 0.41995 0.42082 0.44092 0.44977 0.45369 0.46266 0.49032 0.51429 0.55024 0.56815 0.58051 0.58869 0.66868 0.69112 0.72549 0.73775 0.78508 0.79626 0.80001 0.82718 0.83711 0.84617 0.85780 0.86284 0.89486 0.89667 0.93585 0.96748 0.96988 0.98602 1.04357 1.06456 1.06782 1.07345 1.07714 1.07767 1.08489 1.09236 1.10345 1.10941 1.17380 1.22313 1.26389 1.27478 1.28725 1.33468 1.41862 1.44123 1.74567 1.77858 22.33704 22.44069 22.49717 22.50470 22.50848 22.61870 22.62795 22.62932 22.70171 31.52429 31.54169 41.53625 41.54899 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 25 26 27 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.255703 -0.213401 -0.037341 -0.112635 0.231163 0.235033 -0.440603 -0.037841 -0.223836 -0.220701 -0.769541 -0.678566 -0.678614 0.257823 0.222718 0.222735 0.218234 0.218251 0.230658 0.259926 0.230661 0.209266 0.230917 0.230927 0.204625 0.232920 0.232925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.255703 -0.213401 -0.037341 -0.112635 0.231163 0.235033 -0.182780 -0.037841 0.221617 0.215784 -0.048295 -0.007456 -0.008144 0.00000 -9.08007244e-01 -8.20238871e-01 7.10693290e-05 1.46814284e+02 -1.17893890e+00 1.52643382e+02 1.05086657e-04 5.24411780e-03 7.23575270e+01 -81.6738 -9.0670 -2.6992 -0.0005 0.0001 0.0009 2.2458 49.6634 59.0622 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 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|A|A|A|A|A|A|A|A|A -81.6494 49.6598 59.0132 80.7144 88.7958 99.9515 159.9095 188.0565 208.0323 228.8426 248.2173 250.2070 281.6580 299.8907 338.3998 402.5164 491.4238 536.6422 583.7868 646.8377 654.4168 674.4089 768.5215 802.1149 805.0690 830.8628 842.8894 857.1155 918.8380 975.7094 983.9305 1018.4360 1036.5883 1048.4209 1070.8266 1111.4655 1116.4290 1133.9458 1135.1599 1160.3211 1245.9591 1249.6854 1279.7338 1302.1411 1330.9754 1363.4277 1376.5886 1385.1788 1396.6383 1400.7015 1410.3144 1452.5102 1459.5633 1462.2748 1467.6650 1471.3309 1473.8093 1486.4693 1488.0387 1525.4507 1556.9445 2989.5367 2995.5828 2996.1100 3001.8431 3006.6844 3060.3709 3065.5174 3069.5629 3092.8441 3093.1000 3107.9718 3109.2009 3123.8438 3193.9269 1.0190 2.3531 3.5092 1.8959 3.3670 2.0713 3.4092 2.9435 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