Gaussian 09 GINC-KIMIK2032 CBGUSER 000206685 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3177.inp" -scrdir="/scratch/" chk=000206685.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206685 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 2 2 2 2 0 0 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 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 R28 R29 R30 1 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 5 6 17 3 9 11 10 14 15 7 8 16 9 10 18 19 20 21 22 23 24 25 12 13 14 26 15 27 28 29 1.4982 1.4067 1.0236 1.3638 1.4172 1.4299 1.3528 1.3578 1.3607 1.5326 1.5345 1.123 1.3986 1.4509 1.0958 1.0952 1.0988 1.0972 1.0956 1.0949 1.0698 1.0769 1.4071 1.4079 1.4031 1.0865 1.4004 1.0921 1.0973 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 5 5 6 3 3 9 2 14 1 1 1 7 7 8 1 1 9 5 5 5 18 18 19 5 5 5 21 21 22 2 2 6 3 3 6 2 2 12 11 11 14 11 11 15 4 4 12 4 4 13 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 17 17 9 11 11 10 15 7 8 16 8 16 16 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 6 25 25 12 13 13 14 26 26 15 27 27 12 28 28 13 29 29 117.3601 112.6292 113.0478 111.1281 121.8238 127.0481 106.9854 117.8409 107.6299 112.4369 107.222 111.1827 109.0129 109.2259 126.8514 127.2453 105.6021 110.823 112.5817 111.1156 107.2889 107.4295 107.3601 111.5258 111.1712 112.2905 107.2536 107.2519 107.0738 106.1567 123.4654 130.3679 110.1255 122.6233 127.2473 119.9872 120.5187 119.494 118.0709 121.7604 120.1686 118.2087 120.8498 120.9414 123.2445 116.0202 120.7353 123.1409 115.9476 120.9114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 17 17 17 5 5 17 17 9 11 3 3 11 11 3 3 9 9 2 2 15 15 14 14 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 10 10 1 1 9 9 2 2 13 13 2 2 12 12 11 11 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 3 3 9 9 9 9 11 11 11 11 10 10 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 8 16 7 8 16 9 10 9 10 10 10 6 24 6 24 12 13 12 13 6 25 12 28 13 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 24 2 24 3 25 3 25 14 26 14 26 15 27 15 27 4 28 4 28 4 29 4 29 -172.2538 64.9654 -55.0995 53.8552 -68.9256 171.0095 -156.0496 31.1758 -22.3424 164.8829 0.2915 -179.7014 -0.4628 -179.4209 179.5296 0.5715 179.1151 -0.9569 -0.8765 179.0515 -0.0078 179.3238 0.071 -179.9142 -0.0796 179.9227 172.3722 -67.4602 53.0052 -64.079 56.0886 176.554 56.3897 176.5572 -62.9774 -58.6185 -178.2671 61.7958 -179.3779 60.9735 -58.9636 60.2793 -59.3693 -179.3064 -173.6053 5.2539 0.428 179.2871 173.7286 -5.5642 -0.2735 -179.5663 179.8745 -0.2899 -0.0542 179.7814 -179.882 0.2159 0.0464 -179.8558 -0.0051 179.9794 -179.8435 0.1411 0.022 -179.9804 179.924 -0.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6234 LenP2D= 20769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.49D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00295 0.00329 0.00452 0.01279 0.01468 0.01504 0.01614 0.01725 0.01779 0.01859 0.02000 0.02020 0.02037 0.02071 0.02108 0.02125 0.02188 0.04033 0.04328 0.04660 0.04904 0.05470 0.05512 0.05552 0.05589 0.05812 0.15376 0.15591 0.15779 0.15976 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16027 0.16051 0.16268 0.16666 0.18082 0.21465 0.22006 0.22596 0.22881 0.23722 0.24483 0.24878 0.25545 0.28684 0.29157 0.30850 0.31438 0.32672 0.33835 0.33949 0.33978 0.34031 0.34156 0.34198 0.34274 0.34522 0.34762 0.35242 0.35865 0.36751 0.37141 0.38120 0.41309 0.41427 0.42545 0.42809 0.43741 0.44396 0.44837 0.48161 0.50108 0.51888 0.52590 0.53869 RFO step: Lambda=-2.38461520D-07. 1 2 3 0.00159870 0.00000186 0.00000000 0.00000804 0.00000799 0.00000799 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 R28 R29 R30 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 A49 A50 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 2.78990 2.62895 1.92704 2.63610 2.64910 2.67730 2.56836 2.58155 2.58988 2.91369 2.93206 2.09641 2.65832 2.73210 2.08578 2.09367 2.08657 2.08712 2.08994 2.08995 2.05134 2.05636 2.68018 2.68079 2.66674 2.06604 2.66097 2.06255 2.07138 2.07060 2.14680 2.04061 2.06253 1.95108 2.08626 2.24584 1.82425 2.02693 1.90018 1.96438 1.87211 1.94489 1.88728 1.89207 2.23751 2.22068 1.82454 1.92948 1.93163 1.93812 1.87588 1.89403 1.89297 1.93842 1.93365 1.92862 1.88811 1.88487 1.88848 1.86583 2.14250 2.27480 1.95907 2.07799 2.24613 2.11923 2.09694 2.06701 2.06770 2.13042 2.08506 2.06708 2.09106 2.12505 2.16826 2.02135 2.09358 2.16940 2.01857 2.09522 -2.84195 1.27592 -0.80364 0.57928 -1.58603 2.61759 -3.02512 0.15379 -0.16647 3.01244 0.00038 3.13841 -0.00237 -3.13358 -3.13999 0.01198 -3.14125 0.00068 -0.00389 3.13804 0.00176 -3.14127 0.00008 -3.14137 -0.00016 3.14149 3.12438 -1.08241 1.02103 -0.98199 1.09441 -3.08533 1.09578 -3.11101 -1.00757 -0.93715 -3.03601 1.15430 -3.07753 1.10679 -0.98608 1.13074 -0.96812 -3.06099 -3.10771 0.02243 0.00320 3.13334 3.10812 -0.03186 -0.00319 3.14002 3.14154 0.00013 -0.00038 3.14139 3.14157 0.00017 0.00031 -3.14109 0.00019 -3.14155 -3.14157 -0.00013 -0.00003 3.14150 3.14136 -0.00029 -0.00010 -0.00016 0.00000 0.00000 -0.00006 -0.00008 0.00004 0.00008 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00010 -0.00004 -0.00006 -0.00009 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00006 0.00003 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 0.00005 0.00027 -0.00015 -0.00008 0.00007 0.00004 0.00004 0.00003 0.00005 -0.00003 0.00001 -0.00010 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00020 -0.00032 -0.00032 -0.00001 -0.00006 0.00007 -0.00013 -0.00007 -0.00006 0.00002 -0.00004 0.00005 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00010 -0.00001 0.00013 0.00001 -0.00006 0.00000 -0.00005 0.00005 0.00007 -0.00001 0.00007 -0.00006 -0.00001 0.00008 -0.00022 0.00013 0.00001 0.00004 -0.00004 0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00089 -0.00092 -0.00093 0.00190 0.00186 0.00185 0.00191 0.00182 -0.00091 -0.00100 0.00011 -0.00001 -0.00059 -0.00009 -0.00046 0.00004 -0.00006 -0.00009 -0.00021 -0.00023 0.00042 -0.00011 0.00000 0.00000 0.00000 -0.00002 0.00027 0.00025 0.00017 0.00029 0.00027 0.00018 0.00035 0.00033 0.00025 -0.00009 -0.00012 -0.00008 -0.00006 -0.00009 -0.00005 -0.00012 -0.00015 -0.00010 0.00071 0.00016 0.00079 0.00024 -0.00070 -0.00011 -0.00077 -0.00018 -0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00022 -0.00028 0.00001 -0.00023 -0.00002 -0.00009 0.00006 0.00013 0.00006 0.00002 0.00007 -0.00006 0.00002 0.00001 -0.00001 0.00007 0.00000 0.00002 -0.00001 0.00009 0.00009 0.00005 -0.00002 0.00010 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00003 0.00032 -0.00007 -0.00025 -0.00017 -0.00011 -0.00017 -0.00024 0.00005 0.00013 0.00010 0.00015 0.00005 -0.00012 0.00008 -0.00018 -0.00003 -0.00018 0.00007 0.00016 0.00017 -0.00013 -0.00005 -0.00016 0.00015 0.00012 0.00007 -0.00024 -0.00010 0.00034 0.00001 -0.00028 0.00027 0.00004 -0.00002 -0.00002 0.00000 0.00010 -0.00010 0.00001 -0.00011 0.00010 0.00008 0.00001 -0.00009 0.00005 0.00007 -0.00011 -0.00093 -0.00079 -0.00087 -0.00057 -0.00044 -0.00051 0.00112 0.00118 0.00074 0.00080 0.00020 0.00029 0.00003 0.00000 -0.00006 -0.00009 0.00036 0.00041 0.00046 0.00051 -0.00036 0.00007 -0.00004 0.00000 0.00006 0.00004 -0.00012 -0.00017 -0.00009 -0.00047 -0.00051 -0.00043 -0.00014 -0.00019 -0.00011 -0.00071 -0.00078 -0.00074 -0.00040 -0.00047 -0.00043 -0.00070 -0.00077 -0.00073 -0.00018 -0.00015 -0.00023 -0.00021 0.00033 -0.00015 0.00038 -0.00010 0.00010 0.00011 0.00004 0.00006 -0.00008 -0.00012 -0.00002 -0.00007 -0.00001 -0.00005 -0.00003 -0.00007 -0.00003 -0.00001 0.00002 0.00004 -0.00015 -0.00022 0.00005 0.00004 -0.00017 -0.00016 0.00013 0.00017 0.00010 0.00005 0.00012 -0.00009 0.00003 -0.00009 -0.00002 0.00007 -0.00003 0.00001 -0.00002 0.00010 0.00010 0.00006 -0.00002 0.00013 -0.00004 0.00006 -0.00004 0.00000 0.00000 0.00002 -0.00015 -0.00037 -0.00024 0.00031 -0.00013 -0.00018 -0.00029 -0.00018 -0.00024 -0.00022 0.00000 0.00018 0.00011 0.00017 0.00004 -0.00009 0.00005 -0.00017 -0.00007 -0.00028 0.00007 0.00029 0.00018 -0.00018 -0.00005 -0.00021 0.00020 0.00019 0.00006 -0.00017 -0.00016 0.00033 0.00010 -0.00050 0.00040 0.00005 0.00001 -0.00006 0.00003 0.00013 -0.00016 0.00003 -0.00016 0.00012 0.00010 0.00002 -0.00013 0.00008 0.00007 -0.00015 -0.00181 -0.00172 -0.00180 0.00133 0.00143 0.00135 0.00303 0.00301 -0.00018 -0.00020 0.00031 0.00027 -0.00056 -0.00009 -0.00052 -0.00005 0.00029 0.00032 0.00025 0.00028 0.00006 -0.00004 -0.00004 0.00000 0.00006 0.00002 0.00015 0.00008 0.00008 -0.00017 -0.00024 -0.00025 0.00021 0.00014 0.00014 -0.00080 -0.00090 -0.00082 -0.00046 -0.00056 -0.00048 -0.00082 -0.00092 -0.00083 0.00053 0.00001 0.00055 0.00003 -0.00037 -0.00026 -0.00039 -0.00028 0.00006 0.00006 0.00004 0.00004 -0.00004 -0.00008 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 0.00001 0.00005 2.78974 2.62873 1.92710 2.63614 2.64893 2.67714 2.56849 2.58172 2.58999 2.91374 2.93218 2.09632 2.65835 2.73201 2.08577 2.09374 2.08653 2.08713 2.08992 2.09005 2.05143 2.05642 2.68016 2.68092 2.66670 2.06610 2.66092 2.06255 2.07138 2.07062 2.14664 2.04024 2.06229 1.95138 2.08613 2.24567 1.82396 2.02675 1.89994 1.96417 1.87212 1.94506 1.88740 1.89224 2.23754 2.22059 1.82460 1.92931 1.93156 1.93785 1.87595 1.89432 1.89315 1.93823 1.93360 1.92841 1.88832 1.88506 1.88854 1.86566 2.14233 2.27513 1.95917 2.07749 2.24652 2.11928 2.09696 2.06694 2.06773 2.13056 2.08490 2.06711 2.09090 2.12517 2.16836 2.02137 2.09346 2.16948 2.01864 2.09506 -2.84376 1.27420 -0.80544 0.58062 -1.58460 2.61894 -3.02209 0.15679 -0.16664 3.01224 0.00069 3.13868 -0.00293 -3.13367 -3.14051 0.01193 -3.14095 0.00100 -0.00364 3.13832 0.00182 -3.14132 0.00004 -3.14138 -0.00010 3.14151 3.12453 -1.08232 1.02111 -0.98216 1.09417 -3.08558 1.09599 -3.11086 -1.00743 -0.93795 -3.03691 1.15349 -3.07800 1.10622 -0.98656 1.12993 -0.96904 -3.06182 -3.10717 0.02244 0.00375 3.13336 3.10774 -0.03212 -0.00358 3.13975 -3.14158 0.00019 -0.00034 3.14143 3.14153 0.00009 0.00029 -3.14115 0.00018 -3.14159 -3.14158 -0.00017 -0.00006 3.14151 3.14137 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000029 0.007248 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.147420e-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 R28 R29 R30 1 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 5 6 17 3 9 11 10 14 15 7 8 16 9 10 18 19 20 21 22 23 24 25 12 13 14 26 15 27 28 29 1.4763 1.3912 1.0197 1.395 1.4018 1.4168 1.3591 1.3661 1.3705 1.5419 1.5516 1.1094 1.4067 1.4458 1.1037 1.1079 1.1042 1.1045 1.1059 1.106 1.0855 1.0882 1.4183 1.4186 1.4112 1.0933 1.4081 1.0915 1.0961 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 6 3 3 9 2 14 1 1 1 7 7 8 1 1 9 5 5 5 18 18 19 5 5 5 21 21 22 2 2 6 3 3 6 2 2 12 11 11 14 11 11 15 4 4 12 4 4 13 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 17 17 9 11 11 10 15 7 8 16 8 16 16 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 6 25 25 12 13 13 14 26 26 15 27 27 12 28 28 13 29 29 123.0024 116.9182 118.1741 111.7884 119.5338 128.6774 104.522 116.1344 108.8726 112.5509 107.2641 111.4337 108.1333 108.4076 128.1997 127.2359 104.5387 110.5512 110.6741 111.0462 107.48 108.52 108.4592 111.063 110.7899 110.5018 108.181 107.9952 108.2019 106.9043 122.756 130.3365 112.2463 119.0601 128.6935 121.4232 120.146 118.4308 118.4708 122.0644 119.4649 118.4348 119.8089 121.7564 124.232 115.8145 119.9535 124.2972 115.6556 120.0472 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 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 6 6 6 17 17 17 5 5 17 17 9 11 3 3 11 11 3 3 9 9 2 2 15 15 14 14 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 10 10 1 1 9 9 2 2 13 13 2 2 12 12 11 11 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 3 3 9 9 9 9 11 11 11 11 10 10 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 8 16 7 8 16 9 10 9 10 10 10 6 24 6 24 12 13 12 13 6 25 12 28 13 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 24 2 24 3 25 3 25 14 26 14 26 15 27 15 27 4 28 4 28 4 29 4 -162.8316 73.105 -46.0452 33.1905 -90.8729 149.9769 -173.3266 8.8113 -9.538 172.5998 0.0217 179.8177 -0.1357 -179.5408 -179.9083 0.6866 -179.9803 0.0391 -0.223 179.7964 0.1011 -179.9817 0.0045 -179.9874 -0.0093 179.9941 179.0136 -62.0173 58.5009 -56.2638 62.7053 -176.7765 62.7834 -178.2475 -57.7293 -53.6947 -173.9507 66.1367 -176.3296 63.4144 -56.4983 64.7867 -55.4693 -175.3819 -178.0586 1.2851 0.1832 179.5269 178.0819 -1.8254 -0.1826 179.9101 -180.0028 0.0075 -0.0218 179.9884 179.9987 0.0098 0.0175 -179.9714 0.0111 -179.9974 -179.9989 -0.0074 -0.0018 179.9947 179.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 188.14449999999994 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.621740 0.000000 3.654481 1.363766 0.000000 7.711286 4.241391 5.096795 0.000000 1.498168 4.685074 4.356104 8.886296 0.000000 1.406664 2.251158 2.299102 6.431854 2.481989 0.000000 2.446250 6.008283 5.788956 10.149978 1.532587 3.757159 0.000000 2.520760 4.988888 4.647120 9.029260 1.534544 3.086675 2.530469 0.000000 2.508912 1.417213 2.293837 5.216670 3.788549 1.398609 4.948219 4.211683 0.000000 2.560141 2.183525 1.352787 6.322144 3.052112 1.450911 4.490867 3.490377 2.269980 0.000000 4.973140 1.429858 2.441485 2.811544 6.095812 3.645621 7.392822 6.322554 2.548481 3.550817 0.000000 5.483473 2.456715 3.713127 2.429200 6.764685 4.333427 7.918902 6.998155 2.988307 4.629198 1.407065 0.000000 6.073750 2.463995 2.864524 2.428109 7.044273 4.684112 8.424510 7.205231 3.806030 4.190859 1.407903 2.431595 0.000000 6.886314 3.724537 4.851005 1.357799 8.159523 5.721352 9.321660 8.345310 4.389466 5.905451 2.409652 1.403071 2.760484 0.000000 7.343502 3.727930 4.263214 1.360650 8.381048 5.978430 9.734819 8.510496 4.957190 5.581494 2.409778 2.762588 1.400353 2.328220 0.000000 2.121798 4.726670 4.106021 8.965295 1.123042 2.704477 2.175198 2.179686 4.102366 2.754493 6.154996 7.006628 6.934270 8.375288 8.315424 0.000000 1.023649 4.005514 4.326506 7.836744 2.114833 2.038142 2.636251 2.842502 2.681827 3.396184 5.228668 5.489556 6.458126 6.874893 7.636675 2.999017 0.000000 3.410518 6.841899 6.462753 11.039745 2.178018 4.612959 1.095850 2.819382 5.883192 5.122615 8.252748 8.868755 9.201029 10.270482 10.544579 2.491480 3.686296 0.000000 2.783400 6.346595 6.324876 10.342882 2.199375 4.142939 1.095165 2.782735 5.145904 5.103547 7.665957 8.025653 8.798711 9.413759 10.051555 3.109839 2.553344 1.764543 0.000000 2.646246 6.151673 5.970821 10.233402 2.183885 3.956068 1.098751 3.491513 5.085370 4.710833 7.508689 7.998743 8.552131 9.389921 9.843844 2.540224 2.867099 1.769026 1.767688 0.000000 2.789615 4.342526 3.913643 8.268252 2.189546 2.817495 3.493611 1.097161 3.816963 2.923450 5.615589 6.394982 6.382142 7.690430 7.678430 2.532771 3.222942 3.823641 3.800311 4.344346 0.000000 3.471279 5.941807 5.440606 9.985791 2.183945 4.073603 2.799910 1.095621 5.259297 4.257416 7.280693 8.028767 8.068268 9.362239 9.392761 2.520814 3.835189 2.645685 3.129263 3.821745 1.765566 0.000000 2.824294 5.322740 5.235105 9.169787 2.197355 3.493543 2.800698 1.094946 4.379914 4.195220 6.567228 7.047546 7.565052 8.375027 8.794921 3.111309 2.742101 3.195405 2.606513 3.799499 1.765003 1.761742 0.000000 2.952841 2.196615 3.305869 5.194142 4.348257 2.244736 5.297663 4.756148 1.069816 3.324795 2.879396 2.786760 4.268274 4.146962 5.214744 4.847143 2.749826 6.310261 5.298069 5.392685 4.486230 5.844312 4.697770 0.000000 2.967227 3.213502 2.135529 7.230234 2.949893 2.270732 4.357494 3.381644 3.317184 1.076889 4.520625 5.669835 4.975971 6.910059 6.375942 2.303643 3.924019 4.782109 5.132887 4.608423 2.868231 3.904731 4.292100 4.351970 0.000000 5.030322 2.711933 4.072384 3.399981 6.394170 4.082257 7.409778 6.672102 2.684435 4.713620 2.183959 1.086490 3.429203 2.163620 3.848357 6.783140 4.859804 8.412162 7.400538 7.471303 6.206588 7.744748 6.595391 2.116345 5.788997 0.000000 6.107738 2.710039 2.550427 3.410369 6.895273 4.708013 8.330268 7.037775 4.127173 3.893348 2.179836 3.428487 1.092075 3.852246 2.173987 6.630345 6.641828 9.009911 8.816774 8.480152 6.165510 7.799921 7.535002 4.803412 4.486591 4.347158 0.000000 7.509410 4.629032 5.837850 2.086878 8.841480 6.455934 9.910113 9.029678 5.073887 6.806668 3.416004 2.178653 3.857140 1.097347 3.304051 9.150367 7.368534 10.899630 9.904823 9.956954 8.438518 10.075225 8.952949 4.624723 7.841528 2.509910 4.948528 0.000000 8.250790 4.635515 4.950029 2.088757 9.207185 6.862361 10.599826 9.303709 5.938689 6.299987 3.417298 3.859404 2.178252 3.303191 1.097569 9.054137 8.609711 11.360859 10.972059 10.715538 8.420839 10.128002 9.649095 6.269825 6.986216 4.944590 2.525695 4.170353 0.000000 2.2144556 0.2344781 0.2214356 -9.94932 -9.94666 -9.93875 -9.93597 -9.93116 -9.92608 -9.92075 -9.91417 -9.89293 -9.89004 -0.97996 -0.86859 -0.85759 -0.79559 -0.73206 -0.71428 -0.70101 -0.68251 -0.63234 -0.59874 -0.58519 -0.55583 -0.54231 -0.52567 -0.49768 -0.46286 -0.44495 -0.43622 -0.42381 -0.41895 -0.41494 -0.40501 -0.39179 -0.38954 -0.38037 -0.36695 -0.35551 -0.35140 -0.33203 -0.32806 -0.31730 -0.31056 -0.29323 -0.25968 -0.24491 -0.23991 -0.22133 -0.19750 -0.17184 -0.07223 -0.05094 -0.01260 0.02901 0.05169 0.07122 0.08322 0.09342 0.09452 0.10233 0.10785 0.11870 0.13567 0.13832 0.14113 0.14359 0.15098 0.15397 0.16410 0.16969 0.17073 0.18341 0.18559 0.19345 0.20404 0.20842 0.22164 0.23787 0.25116 0.25303 0.26120 0.26574 0.26873 0.27651 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.15926 0.83100 0.82818 0.77635 0.92009 0.95643 1.19991 0.07437 0.14004 0.45176 1.15924 0.83094 0.83693 0.71956 0.99029 0.94828 1.12360 0.11312 0.08310 0.38262 1.15992 0.83014 0.89986 0.81086 0.98374 0.97213 0.90579 0.06431 0.13780 0.27677 1.15975 0.83037 0.89115 0.72986 1.16795 0.92571 0.83406 0.29232 -0.09833 0.27553 1.17440 0.81419 0.73458 0.54806 0.80411 0.87261 0.89568 0.01454 0.11958 0.09108 1.17434 0.81414 0.76289 0.33750 0.87292 0.89898 0.82611 -0.11431 -0.05107 0.21237 1.17422 0.81429 0.72547 0.69146 0.89071 0.90484 0.92945 0.16848 0.19755 0.22325 1.17422 0.81430 0.72680 0.67386 0.93238 0.92201 0.87089 0.23547 0.21896 0.12233 1.17419 0.81430 0.74214 0.49796 0.83885 0.90259 0.90443 0.04049 0.17042 0.27379 1.17430 0.81423 0.76262 0.49350 0.86699 0.91968 0.84022 0.12781 0.15571 0.25515 1.17439 0.81416 0.77542 0.23430 0.81538 0.95957 0.80619 -0.08229 -0.16442 0.17830 1.17429 0.81411 0.75010 0.52047 0.93527 0.91705 0.79958 0.02654 0.10221 0.24795 1.17432 0.81408 0.75193 0.53976 0.91990 0.94035 0.78087 -0.00337 0.16286 0.22796 1.17442 0.81413 0.76604 0.50994 0.90753 0.91971 0.75970 0.15575 0.12310 0.21713 1.17442 0.81415 0.76795 0.49953 0.93437 0.89719 0.75361 0.15763 0.10768 0.22004 0.51281 0.27913 0.50476 0.23409 0.51330 0.26566 0.51423 0.27918 0.51092 0.24523 0.51307 0.24040 0.51336 0.26534 0.51354 0.27602 0.51945 0.22020 0.51717 0.21440 0.51775 0.25586 0.50739 0.21141 0.51578 0.24441 0.51516 0.24097 5.1840 1.6584 -0.9714 5.5288 -93.3983 -81.0866 -94.1796 1.5450 -3.2977 -3.1846 -3.8435 8.4683 -4.6248 1.5450 -3.2977 -3.1846 131.8086 10.2358 -7.1719 -24.4523 -22.5269 3.2078 -11.2921 -2.6333 -6.5296 -2.3095 -6251.8737 -543.0792 -265.8831 47.3676 -126.3558 -37.1321 3.0973 -62.8457 21.2741 -937.9780 -1047.7688 -146.1522 -30.5955 -14.5448 -15.6364 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 0 0 188.14449999999994 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.616506 0.000000 3.666886 1.394966 0.000000 7.770771 4.274908 5.101676 0.000000 1.476349 4.740864 4.408966 8.998324 0.000000 1.391181 2.256292 2.329218 6.485280 2.520391 0.000000 2.455514 6.017934 5.830329 10.205338 1.541858 3.769726 0.000000 2.518724 5.221358 4.768153 9.385444 1.551580 3.232146 2.556002 0.000000 2.516881 1.401845 2.315772 5.272144 3.856122 1.406722 4.959492 4.490212 0.000000 2.541594 2.178059 1.359118 6.330047 3.076844 1.445763 4.524378 3.514201 2.256145 0.000000 4.968167 1.416766 2.429317 2.858194 6.148208 3.644456 7.392541 6.585470 2.540619 3.524096 0.000000 5.543287 2.472647 3.736726 2.454915 6.883384 4.385244 7.970999 7.379948 3.034479 4.644353 1.418291 0.000000 6.054014 2.457314 2.816861 2.456823 7.072865 4.672013 8.413416 7.407115 3.797266 4.145667 1.418611 2.437176 0.000000 6.953503 3.742588 4.859818 1.366098 8.283112 5.775638 9.380728 8.740882 4.441780 5.914048 2.431299 1.411180 2.766421 0.000000 7.345156 3.729842 4.224427 1.370506 8.430762 5.983009 9.738918 8.759694 4.966551 5.546472 2.428498 2.764361 1.408124 2.322472 0.000000 2.093430 4.733419 4.147352 8.988775 1.109373 2.708941 2.161654 2.173748 4.095920 2.807057 6.141189 7.032528 6.908781 8.398783 8.297189 0.000000 1.019748 4.063105 4.400868 7.978691 2.140708 2.077236 2.583166 3.055504 2.755338 3.425466 5.295367 5.621262 6.515913 7.021238 7.720182 2.959307 0.000000 3.420505 6.885975 6.532974 11.127514 2.188702 4.648962 1.103749 2.779865 5.923607 5.184479 8.286604 8.953701 9.222864 10.361636 10.581139 2.521255 3.651030 0.000000 2.734583 6.334401 6.334257 10.406518 2.193405 4.118244 1.107923 2.835024 5.141379 5.087872 7.656310 8.080429 8.778423 9.484160 10.055030 3.092121 2.469629 1.783364 0.000000 2.710331 6.093630 5.984652 10.179220 2.195287 3.945763 1.104164 3.520897 5.021817 4.749488 7.421641 7.940177 8.464552 9.330849 9.757246 2.495673 2.770516 1.792110 1.794813 0.000000 2.753350 4.615783 4.046446 8.663902 2.204309 2.966240 3.519150 1.104457 4.126236 2.930603 5.922998 6.818484 6.622434 8.125394 7.966338 2.555496 3.423471 3.814968 3.825650 4.372281 0.000000 3.468937 6.150320 5.531228 10.326545 2.201967 4.193064 2.844035 1.105948 5.509675 4.260880 7.522695 8.395473 8.245937 9.745938 9.620428 2.491512 4.029720 2.618682 3.250127 3.836271 1.790305 0.000000 2.839878 5.639967 5.410650 9.669505 2.198300 3.683728 2.784510 1.105953 4.756096 4.244753 6.941520 7.569809 7.871801 8.923944 9.166593 3.097647 3.021362 3.078361 2.611367 3.818274 1.788204 1.791753 0.000000 2.981614 2.188658 3.340807 5.265693 4.437253 2.265840 5.310198 5.112092 1.085520 3.327350 2.881071 2.837605 4.277535 4.212941 5.242648 4.840263 2.836917 6.352271 5.305687 5.302756 4.871913 6.178699 5.183209 0.000000 2.979218 3.209914 2.113782 7.214807 2.977504 2.289412 4.439039 3.257536 3.321872 1.088178 4.485927 5.682085 4.904196 6.907372 6.310652 2.426246 3.971219 4.885690 5.151443 4.742020 2.665548 3.753069 4.183596 4.375851 0.000000 5.138052 2.751866 4.138300 3.422939 6.561891 4.175953 7.501395 7.125059 2.769551 4.770982 2.203000 1.093300 3.446330 2.168998 3.856243 6.847885 5.031302 8.535623 7.496152 7.443662 6.695815 8.186016 7.197165 2.199603 5.854000 0.000000 6.043863 2.687118 2.464136 3.440022 6.871961 4.659034 8.282046 7.134404 4.088018 3.815009 2.177870 3.430100 1.091452 3.857692 2.189029 6.575803 6.653935 8.993816 8.751960 8.376345 6.292471 7.867880 7.716875 4.786658 4.371992 4.360984 0.000000 7.588943 4.642052 5.849131 2.090895 8.979206 6.514984 9.977978 9.465154 5.128372 6.818060 3.430098 2.176597 3.862231 1.096126 3.302112 9.176010 7.526314 10.999047 9.991496 9.895187 8.910258 10.505198 9.556422 4.691922 7.846156 2.496256 4.953310 0.000000 8.228499 4.625917 4.885159 2.092657 9.226217 6.846018 10.580189 9.499689 5.933269 6.241189 3.427951 3.859689 2.174513 3.299758 1.095714 9.011748 8.672675 11.371931 10.952170 10.611962 8.651492 10.298602 9.963898 6.288177 6.886920 4.950956 2.531285 4.174491 0.000000 2.2702653 0.2293852 0.2152320 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6198 LenP2D= 20659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.47D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -645.431818227260 -645.516887057094 -0.085068829834 -645.597341676602 -0.080454619508 -645.051895988914 0.545445687688 -645.619298133205 -0.567402144291 -645.673396990245 -0.054098857040 -645.675385422393 -0.001988432148 -645.675606004620 -0.000220582227 -645.675616946096 -0.000010941475 -645.675622020711 -0.000005074615 -645.675755204835 -0.000133184124 -645.675755277445 -0.000000072610 -645.675755341108 -0.000000063663 -645.675755453623 -0.000000112515 -645.675755462160 -0.000000008537 -645.675755462241 -0.000000000082 -645.675755462293 -0.000000000052 -645.675755462289 0.000000000004 -645.675755462 18 6.428213795989e+02 -3.331084478763e+03 1.127599011763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03954426e+00 6.52458121e-01 -3.82176236e-01 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000224382 -0.011788237 -0.007164539 0.001054971 0.022974809 -0.004960731 -0.004920263 -0.027377271 0.004834773 -0.013738028 0.001820411 -0.001664599 -0.001594831 0.003967750 0.008260797 0.002859362 0.001811333 0.006256937 0.003025465 -0.003055582 0.007822328 -0.001801036 -0.006715650 -0.002510922 -0.005109400 -0.016029824 0.002693197 -0.003785275 0.021297291 -0.004671985 0.017538883 -0.004753977 0.002278916 -0.000212971 0.003643556 -0.000679731 0.002575483 -0.009977095 0.002343075 -0.002230923 0.002833489 -0.000827879 -0.003384890 -0.000796050 -0.000118598 0.000556910 0.008690037 -0.005012815 0.002360310 0.003513088 0.001380374 0.004720887 -0.003459677 -0.001467811 -0.001316015 0.005096304 -0.006538383 -0.001698275 0.000452083 0.003697544 -0.004611382 -0.002664525 -0.000539665 0.005767810 -0.004019537 0.000102051 0.000613017 0.007798738 -0.002535055 -0.002609430 0.010443229 -0.002246156 0.000632208 -0.008468087 0.001768087 0.001484287 0.003790890 -0.000631708 0.001941336 0.000924287 -0.000059555 0.000781276 -0.000690684 0.000217271 0.001324898 0.000738901 -0.000025218 0.027377271 0.006682693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.681310407856 -645.681348857664 -0.000038449807 -645.681348435025 0.000000422638 -645.681388225527 -0.000039790502 -645.681387802520 0.000000423008 -645.681388532948 -0.000000730428 -645.681388628770 -0.000000095822 -645.681388638116 -0.000000009346 -645.681388638887 -0.000000000771 -645.681388638933 -0.000000000046 -645.681388638959 -0.000000000027 -645.681388638958 0.000000000001 -645.681388639 12 6.425684691906e+02 -3.320290832693e+03 1.122406030438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.15905 0.83127 0.81057 0.72742 0.93019 0.96603 1.23365 0.08111 0.15671 0.48623 1.15924 0.83094 0.83716 0.71885 0.99236 0.94153 1.12772 0.10041 0.08032 0.39492 1.16004 0.83001 0.90763 0.83098 0.97526 0.94073 0.91240 0.06742 0.12901 0.29497 1.15981 0.83031 0.89452 0.74614 1.15872 0.92104 0.82927 0.29160 -0.09691 0.28345 1.17439 0.81422 0.73437 0.53899 0.79784 0.87320 0.90552 0.01465 0.09162 0.09660 1.17433 0.81420 0.76223 0.31039 0.87015 0.90238 0.82915 -0.09398 -0.07786 0.21276 1.17425 0.81431 0.72423 0.70417 0.89164 0.89669 0.92127 0.17565 0.19704 0.21681 1.17427 0.81431 0.72628 0.68421 0.92168 0.91055 0.87160 0.22756 0.20564 0.13656 1.17418 0.81433 0.73998 0.49676 0.83856 0.90027 0.90571 0.04475 0.16526 0.27601 1.17431 0.81423 0.76268 0.50013 0.86652 0.92149 0.83458 0.11429 0.15606 0.26469 1.17439 0.81418 0.77447 0.24558 0.81850 0.96000 0.79959 -0.08320 -0.16775 0.18757 1.17432 0.81413 0.74878 0.52674 0.92719 0.91455 0.79744 0.02380 0.10459 0.25984 1.17433 0.81409 0.75196 0.54566 0.91854 0.93907 0.77418 -0.00445 0.16055 0.23311 1.17444 0.81414 0.76690 0.50857 0.90735 0.91942 0.75180 0.15619 0.11875 0.22288 1.17444 0.81414 0.76768 0.50438 0.92876 0.90037 0.74841 0.15862 0.10255 0.22757 0.51771 0.27171 0.49951 0.21631 0.50960 0.26731 0.50947 0.28826 0.50948 0.25316 0.51088 0.24877 0.50976 0.27837 0.50938 0.28357 0.51238 0.23433 0.51312 0.22255 0.51489 0.26195 0.50741 0.20966 0.51651 0.24582 0.51627 0.24206 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 28 29 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.382241 -0.183444 -0.048465 -0.017950 -0.041386 0.296262 -0.716059 -0.672663 -0.355808 -0.408976 0.476674 -0.291373 -0.307034 -0.340441 -0.326919 0.210585 0.284186 0.223091 0.202264 0.237367 0.240354 0.211871 0.207044 0.253290 0.264331 0.223157 0.282934 0.237677 0.241671 0.00000 2.33384605e+00 8.00743776e-01 -1.55123918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9320 2.0353 -0.3943 6.2839 -93.9155 -80.2689 -94.0512 2.2156 -0.8709 -2.1952 -4.5037 9.1430 -4.6394 2.2156 -0.8709 -2.1952 155.1768 9.9721 1.5838 -21.6803 -16.1536 6.3368 -8.1438 -2.3165 -2.6485 -0.6514 -6471.9555 -561.1443 -222.5568 68.8899 -24.7768 -15.0552 -13.4530 -5.3762 1.6620 -963.2620 -1069.5917 -146.0022 -31.1971 -0.6136 -0.5622 0 -645.6813886 4.092E-9 4.415E-5 -3.3483553,6.7976084,-3.4492531,1.6472776,-0.6474981,-1.632083 C01 [X(C11H14N4)] 2.333846 0.8007438 -0.1551239 @ -0.000050007 -0.000096681 0.000010461 0.000093520 0.000038624 0.000035449 -0.000108804 -0.000120063 -0.000010421 -0.000095688 -0.000017023 -0.000000292 -0.000056600 -0.000008896 0.000040068 0.000080459 0.000026144 0.000029047 0.000035293 0.000055419 0.000045938 -0.000008663 -0.000059634 -0.000061217 -0.000026280 0.000014497 -0.000071885 0.000098606 0.000140029 -0.000012457 0.000103489 0.000045797 0.000010195 -0.000004716 -0.000036576 -0.000000313 -0.000087025 -0.000047081 0.000009765 0.000079552 0.000040869 -0.000008712 0.000054447 -0.000012705 0.000000719 -0.000004306 0.000008543 0.000001927 0.000003989 0.000001302 0.000005612 -0.000021928 -0.000012014 -0.000020500 -0.000001611 0.000008786 -0.000023425 -0.000028830 -0.000014722 -0.000010734 -0.000012540 0.000005421 0.000026608 -0.000001682 0.000015693 0.000016189 0.000006404 0.000028792 -0.000002593 -0.000038163 0.000019725 -0.000008018 -0.000040913 -0.000046240 0.000008288 -0.000004230 0.000026408 -0.000010969 0.000016824 0.000005030 0.000001196 0.000010356 0.000005493 -0.000004503 0.000009044 -0.000014934 0.000004579 188.14449999999994 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000206685 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3759.inp" -scrdir="/scratch/" chk=000206685-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206685 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 2 2 2 2 0 0 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 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| 0.000137 0.000045 0.010497 0.002537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.193851e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.6349189799 178 416 178 54 54 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 29 29 29 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 0 0 188.14449999999994 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.616505 0.000000 3.666886 1.394966 0.000000 7.770771 4.274908 5.101676 0.000000 1.476350 4.740864 4.408965 8.998323 0.000000 1.391181 2.256291 2.329218 6.485280 2.520391 0.000000 2.455514 6.017933 5.830329 10.205338 1.541858 3.769726 0.000000 2.518725 5.221358 4.768152 9.385444 1.551579 3.232147 2.556002 0.000000 2.516881 1.401845 2.315772 5.272144 3.856122 1.406722 4.959492 4.490212 0.000000 2.541595 2.178059 1.359117 6.330046 3.076844 1.445763 4.524378 3.514201 2.256146 0.000000 4.968167 1.416767 2.429317 2.858194 6.148208 3.644456 7.392541 6.585470 2.540619 3.524096 0.000000 5.543287 2.472648 3.736726 2.454915 6.883384 4.385244 7.970999 7.379949 3.034479 4.644353 1.418291 0.000000 6.054015 2.457314 2.816862 2.456823 7.072865 4.672013 8.413416 7.407116 3.797267 4.145668 1.418612 2.437176 0.000000 6.953503 3.742589 4.859819 1.366097 8.283113 5.775639 9.380729 8.740882 4.441780 5.914049 2.431299 1.411180 2.766421 0.000000 7.345156 3.729843 4.224428 1.370505 8.430762 5.983009 9.738919 8.759695 4.966552 5.546472 2.428498 2.764361 1.408124 2.322471 0.000000 2.093430 4.733418 4.147351 8.988774 1.109374 2.708941 2.161655 2.173748 4.095920 2.807056 6.141188 7.032528 6.908781 8.398783 8.297189 0.000000 1.019748 4.063105 4.400868 7.978691 2.140708 2.077237 2.583166 3.055504 2.755338 3.425466 5.295367 5.621263 6.515914 7.021239 7.720183 2.959307 0.000000 3.420505 6.885974 6.532974 11.127514 2.188702 4.648962 1.103749 2.779865 5.923608 5.184479 8.286604 8.953702 9.222864 10.361637 10.581139 2.521256 3.651030 0.000000 2.734583 6.334401 6.334257 10.406518 2.193405 4.118245 1.107923 2.835024 5.141379 5.087872 7.656310 8.080430 8.778424 9.484160 10.055031 3.092121 2.469629 1.783365 0.000000 2.710331 6.093629 5.984652 10.179220 2.195287 3.945763 1.104164 3.520897 5.021817 4.749488 7.421641 7.940177 8.464552 9.330849 9.757246 2.495674 2.770516 1.792110 1.794813 0.000000 2.753351 4.615783 4.046446 8.663902 2.204309 2.966240 3.519150 1.104457 4.126237 2.930604 5.922998 6.818485 6.622435 8.125394 7.966339 2.555496 3.423471 3.814968 3.825650 4.372280 0.000000 3.468937 6.150319 5.531228 10.326545 2.201967 4.193064 2.844035 1.105948 5.509675 4.260880 7.522695 8.395473 8.245937 9.745939 9.620428 2.491512 4.029721 2.618682 3.250127 3.836271 1.790304 0.000000 2.839879 5.639966 5.410650 9.669504 2.198300 3.683728 2.784510 1.105954 4.756096 4.244753 6.941520 7.569809 7.871802 8.923944 9.166594 3.097648 3.021362 3.078362 2.611367 3.818274 1.788204 1.791753 0.000000 2.981614 2.188658 3.340807 5.265693 4.437253 2.265840 5.310198 5.112093 1.085520 3.327350 2.881071 2.837606 4.277536 4.212941 5.242648 4.840263 2.836917 6.352270 5.305687 5.302755 4.871913 6.178699 5.183209 0.000000 2.979219 3.209914 2.113782 7.214807 2.977504 2.289412 4.439039 3.257536 3.321872 1.088178 4.485927 5.682086 4.904196 6.907372 6.310652 2.426246 3.971219 4.885690 5.151443 4.742020 2.665548 3.753070 4.183597 4.375851 0.000000 5.138052 2.751866 4.138300 3.422938 6.561891 4.175953 7.501395 7.125059 2.769551 4.770983 2.203000 1.093301 3.446331 2.168998 3.856243 6.847885 5.031303 8.535623 7.496153 7.443662 6.695815 8.186017 7.197165 2.199603 5.854000 0.000000 6.043863 2.687119 2.464137 3.440022 6.871961 4.659034 8.282046 7.134404 4.088018 3.815009 2.177870 3.430099 1.091452 3.857692 2.189029 6.575803 6.653936 8.993816 8.751960 8.376345 6.292471 7.867880 7.716875 4.786658 4.371992 4.360984 0.000000 7.588943 4.642052 5.849131 2.090896 8.979206 6.514984 9.977978 9.465154 5.128372 6.818061 3.430098 2.176597 3.862231 1.096127 3.302112 9.176010 7.526314 10.999047 9.991496 9.895187 8.910258 10.505198 9.556422 4.691923 7.846156 2.496256 4.953311 0.000000 8.228499 4.625918 4.885160 2.092658 9.226218 6.846019 10.580190 9.499689 5.933269 6.241190 3.427952 3.859689 2.174512 3.299758 1.095714 9.011747 8.672675 11.371932 10.952170 10.611962 8.651492 10.298602 9.963898 6.288178 6.886920 4.950957 2.531285 4.174492 0.000000 C11H14N4 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 0 0 188.14449999999994 AuxInfo=1/0/N:7,8,12,13,14,15,10,9,5,6,11,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s11;s4s12;s4s13;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2702651 0.2293852 0.2152320 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= 7021 NPrTT= 35868 LenC2= 6198 LenP2D= 20659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.47D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -645.447593158184 -645.529324371267 -0.081731213084 -645.605010458138 -0.075686086871 -645.078884612081 0.526125846057 -645.626997516587 -0.548112904505 -645.679209228334 -0.052211711747 -645.681059221814 -0.001849993480 -645.681323609281 -0.000264387468 -645.681336464004 -0.000012854722 -645.681342368920 -0.000005904917 -645.681386972967 -0.000044604047 -645.681386835795 0.000000137172 -645.681387217807 -0.000000382012 -645.681387333061 -0.000000115254 -645.681387354397 -0.000000021336 -645.681387355097 -0.000000000699 -645.681387355152 -0.000000000055 -645.681387355148 0.000000000004 -645.681387355 18 6.425684770954e+02 -3.320290789101e+03 1.122406005671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782569. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 6.82D+02 1.83D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.74D+02 2.29D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 1.27D+00 1.53D-01. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 1.68D-03 6.47D-03. 55 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 3.01D-07 7.47D-05. 9 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 9.19D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 1.34D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.685 6.142 138.740 4.715 6.594 77.633 461.272 24.938 297.703 15.708 25.817 119.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.100S 2017-11-14T13:47:22.000+01:00 -14.08550 -14.02662 -14.01498 -13.99190 -9.97038 -9.95205 -9.95175 -9.93624 -9.93330 -9.93311 -9.92613 -9.91961 -9.91149 -9.90084 -9.89232 -0.97165 -0.86142 -0.85712 -0.79373 -0.73361 -0.71301 -0.69447 -0.67930 -0.63128 -0.59610 -0.58199 -0.55844 -0.54177 -0.52295 -0.49753 -0.46760 -0.44014 -0.43696 -0.42419 -0.41291 -0.41090 -0.40671 -0.38665 -0.38495 -0.37562 -0.36632 -0.35301 -0.34893 -0.33789 -0.32276 -0.32133 -0.31130 -0.29262 -0.25743 -0.24574 -0.23964 -0.22125 -0.19862 -0.16646 -0.07202 -0.04837 -0.01301 0.03558 0.05052 0.07131 0.08170 0.09029 0.09428 0.10375 0.10899 0.11244 0.13008 0.13295 0.13988 0.14573 0.14885 0.15424 0.16227 0.16780 0.17078 0.17966 0.18580 0.18979 0.20216 0.21037 0.22094 0.23854 0.24808 0.25333 0.26354 0.26532 0.26886 0.27654 0.28020 0.28972 0.29120 0.30678 0.31878 0.32151 0.32503 0.32683 0.33836 0.35186 0.35831 0.36057 0.36641 0.37339 0.38076 0.38774 0.38969 0.40668 0.41581 0.42741 0.43329 0.43631 0.45036 0.45645 0.47129 0.48235 0.49791 0.52132 0.55955 0.56199 0.58474 0.58687 0.60473 0.60988 0.62235 0.63335 0.63875 0.66152 0.67744 0.68208 0.68852 0.73012 0.78848 0.83316 0.85529 0.87344 0.87887 0.90027 0.90945 0.92712 0.94506 0.95205 0.97730 0.98018 1.01519 1.03060 1.04044 1.04574 1.06843 1.08763 1.11322 1.11719 1.13471 1.17019 1.19390 1.20433 1.23939 1.26808 1.28980 1.32871 1.36102 1.42606 1.48357 1.51287 1.54724 22.29512 22.36143 22.50284 22.52108 22.55526 22.58227 22.62466 22.62585 22.66729 22.69492 22.71486 31.46605 31.50577 31.52470 31.53923 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 28 29 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.382234 -0.183445 -0.048465 -0.017950 -0.041391 0.296248 -0.716057 -0.672663 -0.355799 -0.408974 0.476684 -0.291378 -0.307032 -0.340441 -0.326919 0.210587 0.284185 0.223089 0.202263 0.237367 0.240354 0.211872 0.207043 0.253287 0.264331 0.223158 0.282932 0.237676 0.241671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C C C C C -0.098049 -0.183445 -0.048465 -0.017950 0.169195 0.296248 -0.053338 -0.013393 -0.102511 -0.144643 0.476684 -0.068220 -0.024100 -0.102765 -0.085249 0.00000 -2.33848589e+00 7.86361799e-01 1.58586408e-01 2.63685123e+02 6.14208046e+00 1.38739614e+02 4.71510995e+00 6.59437896e+00 7.76331501e+01 -0.0001 0.0002 0.0005 2.1718 2.4900 13.7175 36.0144 42.9490 80.3840 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 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|A|A|A|A|A|A 35.9659 42.2330 80.3182 88.3344 96.3450 173.8668 211.0527 217.4624 246.2360 260.3838 302.7696 323.1832 360.5717 375.0275 376.9902 432.4553 453.9166 525.5295 528.1802 595.8032 640.7368 659.5216 675.2090 708.3998 736.8145 737.3385 807.0679 818.7202 837.8940 868.6912 919.8500 923.8064 939.9816 952.2914 955.9148 957.7706 979.6608 1007.7527 1032.1643 1051.5054 1081.0357 1132.6806 1151.2097 1174.4957 1184.5575 1215.0706 1233.4341 1253.0678 1305.6554 1314.0568 1329.7617 1335.4452 1371.2591 1378.8609 1379.6720 1397.2348 1402.3079 1413.3782 1460.6089 1465.9476 1467.0070 1480.8163 1486.2681 1491.1086 1560.0095 1585.6036 1621.3390 2974.8920 2976.9305 2980.6300 3069.5882 3078.1811 3083.1818 3096.7478 3131.0130 3139.1465 3169.5580 3195.8501 3226.0347 3245.3399 3561.3550 4.5737 3.1818 3.6331 3.7552 4.9711 3.5527 1.0295 4.7885 1.5540 2.1068 1.2008 5.6987 2.9318 2.6392 3.1710 4.5248 2.6515 3.7078 3.6533 1.9733 3.9222 6.9856 6.2566 2.2821 3.6776 3.7419 1.4129 1.4721 2.5796 1.2662 1.2545 6.1675 1.5199 1.3976 2.5303 4.8740 1.4096 2.0761 4.2992 1.9648 1.6159 2.1881 1.8703 2.6743 1.9366 1.4213 2.1656 1.6255 2.1872 2.8369 1.4358 1.4267 3.5191 2.1867 1.2689 1.2343 3.4673 2.4025 1.4127 1.0687 1.0532 1.2920 1.1227 1.8439 7.8704 5.8314 6.9314 1.0570 1.0474 1.0523 1.0981 1.0988 1.0999 1.1001 1.0888 1.0915 1.0954 1.0950 1.0966 1.0983 1.0766 0.0035 0.0033 0.0138 0.0173 0.0272 0.0633 0.0270 0.1334 0.0555 0.0842 0.0649 0.3507 0.2246 0.2187 0.2655 0.4986 0.3219 0.6033 0.6005 0.4127 0.9487 1.7902 1.6806 0.6748 1.1763 1.1986 0.5422 0.5814 1.0670 0.5630 0.6254 3.1012 0.7912 0.7467 1.3623 2.6342 0.7971 1.2423 2.6986 1.2800 1.1126 1.6540 1.4604 2.1736 1.6010 1.2363 1.9411 1.5037 2.1968 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