Gaussian 09 GINC-KIMIK2075 CBGUSER 000050987 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.18479999999994 0 1 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17995.inp" -scrdir="/scratch/" chk=000050987.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050987 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 6 8 11 14 4 5 21 26 27 6 7 15 16 17 18 19 20 9 10 12 22 13 23 12 13 24 25 28 29 30 1.8197 1.7886 1.3611 1.4268 1.4246 1.4667 1.0196 1.0197 1.0192 1.534 1.5291 1.0974 1.0958 1.0965 1.0955 1.0944 1.0965 1.3917 1.3918 1.3949 1.0871 1.3949 1.0868 1.3947 1.395 1.0846 1.0866 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 4 4 5 3 3 26 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 1 1 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 5 21 21 26 27 27 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 28 29 30 29 30 30 101.3054 117.0678 107.9122 109.1845 109.8733 109.567 108.8334 105.8312 108.4124 108.2567 108.6419 113.1609 109.3096 108.9636 112.7368 108.9005 107.0886 110.8801 110.2476 106.7406 112.8759 111.6799 111.3502 105.3323 107.8961 107.355 119.7493 119.7904 120.4602 119.7726 121.1425 119.0849 119.7634 121.5054 118.729 119.9976 119.9982 120.0042 119.9989 116.1586 123.8424 120.0006 119.6772 120.3222 111.5547 107.1677 111.5595 106.9575 112.2765 106.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 14 14 11 11 11 5 5 21 21 4 4 4 21 21 21 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 2 2 13 13 2 2 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 8 8 11 11 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 5 16 17 9 10 12 13 28 29 30 26 27 26 27 6 7 15 6 7 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 -59.9994 63.5014 178.5745 119.9991 -60.0048 0.0114 -179.9821 -63.25 179.9902 63.2138 69.2744 -175.4398 -50.114 65.1718 -175.8377 61.047 -57.1448 -56.887 179.9977 61.8059 179.3791 56.9835 -61.0055 -60.5195 177.0849 59.096 61.1094 -61.2863 -179.2752 -62.0434 179.4951 59.492 177.7663 59.3048 -60.6983 55.9432 -62.5182 177.4786 -179.9998 -0.0825 0.0042 179.9215 -179.9896 -0.5248 0.0064 179.4713 -0.0083 179.9643 -179.9273 0.0454 -0.013 179.8947 -179.4926 0.415 -179.9917 0.0378 0.0018 -179.9687 -179.9976 0.0954 0.0089 -179.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6600 LenP2D= 21512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.29D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00375 0.00393 0.00559 0.00781 0.00856 0.00921 0.01333 0.01870 0.02055 0.02157 0.02160 0.02160 0.02172 0.02180 0.02187 0.02192 0.02224 0.02545 0.04339 0.04691 0.04906 0.05250 0.05685 0.05766 0.06129 0.09966 0.10710 0.11338 0.12508 0.13712 0.14932 0.15599 0.15982 0.15989 0.15999 0.16000 0.16002 0.16019 0.16041 0.16068 0.16095 0.16209 0.16630 0.17897 0.19643 0.21956 0.21991 0.23030 0.23415 0.23826 0.24277 0.24952 0.25725 0.26814 0.29197 0.29369 0.31733 0.33992 0.34084 0.34127 0.34170 0.34183 0.34204 0.34284 0.34407 0.34459 0.35144 0.35173 0.35223 0.35687 0.36127 0.40348 0.41383 0.42554 0.43421 0.44197 0.44439 0.44468 0.46379 0.46654 0.47038 0.48897 0.55125 RFO step: Lambda=-4.94593706D-08. 1 2 3 0.00226871 0.00000216 0.00000000 0.00000155 0.00000093 0.00000093 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 3.59255 3.48713 2.65076 2.76854 2.68706 2.82592 1.95561 1.94063 1.92645 2.91451 2.90206 2.11299 2.09069 2.08535 2.08374 2.08731 2.08958 2.66815 2.68131 2.67419 2.06900 2.65829 2.07012 2.67830 2.68196 2.06740 2.06771 2.09292 2.07821 2.09269 1.74368 2.05103 1.99596 1.97815 1.93641 2.06271 1.98707 2.02395 1.85518 1.92487 1.93759 1.96209 1.88687 1.89720 1.97938 1.85955 1.83918 1.94771 1.93457 1.89795 1.91202 1.92612 1.92084 1.91069 1.89023 1.90354 2.09571 2.10323 2.08345 2.10757 2.08357 2.09203 2.10259 2.08807 2.09240 2.17502 2.01079 2.09737 2.08356 2.08259 2.11702 2.09169 2.11917 2.07220 1.94298 1.83502 1.94279 1.91462 1.91229 1.91475 -1.32803 0.82154 2.83613 1.87534 -1.30938 0.01343 -3.12436 -1.07817 3.13301 1.06095 1.44472 -2.37303 -0.79840 1.66703 -3.07680 1.07502 -1.02889 -0.81279 -2.94415 1.23513 2.95374 0.85344 -1.26481 -1.22189 2.96100 0.84275 0.87234 -1.22796 2.93698 -1.01503 -3.12000 1.06143 -3.08202 1.09620 -1.00555 1.11294 -0.99203 -3.09378 3.09932 -0.03784 0.00036 -3.13679 -3.11210 0.01214 -0.01332 3.11091 0.01140 -3.13580 -3.13465 0.00133 0.01431 3.13914 -3.10988 0.01495 3.13517 -0.00070 -0.01040 3.13691 3.13562 0.01034 -0.00235 -3.12763 -0.00004 -0.00001 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00006 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00007 -0.00004 0.00002 0.00018 0.00021 0.00028 0.00004 -0.00005 0.00008 0.00001 0.00001 -0.00008 -0.00004 0.00005 0.00004 -0.00008 0.00007 -0.00004 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00016 0.00013 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00066 0.00057 0.00056 0.00026 0.00021 -0.00010 -0.00008 -0.00001 0.00000 -0.00004 -0.00045 0.00055 -0.00051 0.00050 -0.00009 -0.00010 -0.00001 -0.00007 -0.00008 0.00001 0.00007 0.00009 0.00015 0.00004 0.00006 0.00011 -0.00005 -0.00003 0.00003 -0.00016 -0.00015 -0.00018 -0.00018 -0.00017 -0.00019 -0.00014 -0.00013 -0.00016 -0.00014 -0.00023 -0.00009 -0.00018 0.00010 0.00003 0.00005 -0.00003 0.00009 0.00010 0.00018 0.00019 0.00000 -0.00002 0.00007 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00012 0.00000 0.00006 0.00005 0.00006 0.00006 0.00001 -0.00007 -0.00007 -0.00001 0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00007 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00007 -0.00008 -0.00003 -0.00023 -0.00009 0.00003 -0.00010 0.00014 0.00001 0.00005 -0.00011 0.00002 -0.00009 0.00011 -0.00008 0.00024 0.00007 0.00004 -0.00016 -0.00010 0.00002 -0.00002 0.00000 -0.00006 0.00003 0.00003 -0.00012 0.00011 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00007 -0.00008 0.00004 0.00004 0.00007 -0.00001 0.00140 0.00157 0.00160 0.00111 0.00090 0.00008 0.00013 0.00026 0.00030 0.00033 -0.00015 0.00000 0.00021 0.00036 0.00036 0.00031 0.00021 -0.00006 -0.00012 -0.00022 -0.00030 -0.00059 -0.00038 -0.00022 -0.00051 -0.00030 -0.00014 -0.00042 -0.00021 0.00021 0.00029 0.00027 0.00015 0.00023 0.00021 0.00018 0.00026 0.00024 -0.00011 -0.00011 0.00010 0.00011 0.00007 0.00023 -0.00014 0.00001 -0.00007 0.00000 -0.00007 0.00000 0.00016 0.00012 0.00000 -0.00004 0.00014 0.00007 0.00008 0.00001 -0.00017 -0.00014 -0.00012 -0.00009 -0.00031 -0.00001 0.00007 0.00006 0.00005 0.00011 -0.00001 -0.00011 -0.00009 0.00006 0.00003 -0.00003 0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00005 -0.00007 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00010 0.00004 -0.00027 -0.00007 0.00020 0.00010 0.00041 0.00005 0.00000 -0.00003 0.00003 -0.00008 0.00003 -0.00013 0.00030 0.00011 -0.00004 -0.00009 -0.00014 -0.00003 0.00002 0.00000 -0.00007 0.00004 0.00003 -0.00028 0.00025 0.00003 0.00000 -0.00004 0.00003 -0.00004 0.00007 -0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00007 -0.00005 0.00004 0.00002 0.00005 0.00001 0.00206 0.00214 0.00217 0.00138 0.00111 -0.00002 0.00006 0.00025 0.00029 0.00029 -0.00060 0.00055 -0.00030 0.00086 0.00027 0.00021 0.00019 -0.00013 -0.00020 -0.00021 -0.00023 -0.00050 -0.00023 -0.00018 -0.00045 -0.00018 -0.00018 -0.00045 -0.00019 0.00006 0.00014 0.00009 -0.00002 0.00006 0.00001 0.00004 0.00013 0.00007 -0.00025 -0.00033 0.00001 -0.00007 0.00017 0.00026 -0.00010 -0.00002 0.00002 0.00010 0.00011 0.00018 0.00015 0.00010 0.00007 0.00002 0.00012 0.00004 0.00003 -0.00004 -0.00020 -0.00015 -0.00012 -0.00007 3.59225 3.48712 2.65082 2.76860 2.68711 2.82603 1.95560 1.94052 1.92636 2.91457 2.90208 2.11296 2.09073 2.08531 2.08375 2.08733 2.08956 2.66820 2.68124 2.67422 2.06899 2.65831 2.07012 2.67827 2.68196 2.06740 2.06771 2.09292 2.07821 2.09268 1.74377 2.05093 1.99600 1.97789 1.93634 2.06291 1.98717 2.02437 1.85522 1.92486 1.93757 1.96212 1.88679 1.89723 1.97925 1.85984 1.83929 1.94768 1.93448 1.89781 1.91199 1.92614 1.92084 1.91062 1.89027 1.90357 2.09543 2.10347 2.08347 2.10758 2.08353 2.09207 2.10255 2.08814 2.09236 2.17503 2.01076 2.09739 2.08352 2.08261 2.11704 2.09172 2.11920 2.07215 1.94291 1.83497 1.94283 1.91464 1.91234 1.91476 -1.32597 0.82368 2.83830 1.87671 -1.30827 0.01341 -3.12430 -1.07792 3.13330 1.06124 1.44412 -2.37247 -0.79870 1.66790 -3.07653 1.07523 -1.02870 -0.81292 -2.94434 1.23492 2.95351 0.85294 -1.26504 -1.22208 2.96054 0.84256 0.87215 -1.22841 2.93679 -1.01498 -3.11986 1.06152 -3.08204 1.09627 -1.00554 1.11298 -0.99190 -3.09371 3.09907 -0.03817 0.00037 -3.13687 -3.11192 0.01240 -0.01342 3.11089 0.01142 -3.13570 -3.13454 0.00152 0.01447 3.13925 -3.10981 0.01497 3.13529 -0.00066 -0.01037 3.13687 3.13542 0.01019 -0.00248 -3.12771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.007061 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.074670e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 6 8 11 14 4 5 21 26 27 6 7 15 16 17 18 19 20 9 10 12 22 13 23 12 13 24 25 28 29 30 1.9011 1.8453 1.4027 1.465 1.4219 1.4954 1.0349 1.0269 1.0194 1.5423 1.5357 1.1181 1.1063 1.1035 1.1027 1.1046 1.1058 1.4119 1.4189 1.4151 1.0949 1.4067 1.0955 1.4173 1.4192 1.094 1.0942 1.1075 1.0997 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 4 4 5 3 3 26 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 1 1 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 5 21 21 26 27 27 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 28 29 30 29 30 30 99.9054 117.5154 114.3603 113.3398 110.9479 118.1846 113.8508 115.9641 106.2938 110.2867 111.0159 112.4193 108.1096 108.7017 113.4099 106.5442 105.3771 111.5958 110.8424 108.7447 109.5508 110.3583 110.0558 109.4744 108.302 109.0647 120.0755 120.5061 119.3728 120.755 119.3798 119.8647 120.4696 119.6375 119.8855 124.6197 115.2095 120.1704 119.3792 119.3234 121.2965 119.8452 121.4195 118.7285 111.3247 105.1389 111.3138 109.6996 109.5662 109.7068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 14 14 11 11 11 5 5 21 21 4 4 4 21 21 21 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 2 2 13 13 2 2 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 6 6 8 8 11 11 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 5 16 17 9 10 12 13 28 29 30 26 27 26 27 6 7 15 6 7 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 -76.0904 47.0709 162.4985 107.4488 -75.0219 0.7695 -179.0126 -61.7745 179.5081 60.7878 82.7765 -135.9644 -45.7451 95.514 -176.2878 61.5941 -58.9511 -46.5692 -168.6873 70.7675 169.2366 48.8986 -72.4682 -70.0093 169.6527 48.2859 49.9813 -70.3567 168.2766 -58.157 -178.7628 60.8157 -176.5865 62.8077 -57.6137 63.7666 -56.8391 -177.2606 177.5779 -2.1678 0.0206 -179.7251 -178.3099 0.6955 -0.7634 178.242 0.6534 -179.6681 -179.6021 0.0764 0.8201 179.8597 -178.1829 0.8567 179.6321 -0.0399 -0.5961 179.732 179.6576 0.5923 -0.1349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.18479999999994 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.932951 0.000000 4.088628 7.293646 0.000000 5.133116 7.445503 1.424570 0.000000 2.796816 6.356552 1.466664 2.337886 0.000000 1.819718 6.538238 2.434215 3.687809 1.533971 0.000000 3.244835 7.050751 2.427800 2.779005 1.529054 2.556586 0.000000 1.788577 4.144375 4.505554 5.263412 3.198701 2.790426 3.863911 0.000000 2.757887 3.658462 5.220716 5.686020 3.846510 3.852538 4.105834 1.391662 0.000000 2.758525 3.658669 4.739183 5.519929 3.725011 3.245816 4.769411 1.391754 2.416079 0.000000 4.571874 1.361077 6.213260 6.522196 5.167933 5.241949 5.873760 2.783297 2.415874 2.416117 0.000000 4.058271 2.386600 6.034913 6.305267 4.800386 4.970101 5.163083 2.410490 1.394930 2.789885 1.394696 0.000000 4.058621 2.386861 5.623649 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74100 1.22741 0.97711 1.00807 1.06792 0.85767 1.78935 1.80016 1.80802 0.21205 0.21097 0.20929 0.58885 0.71868 0.82470 0.26100 0.65064 0.79664 1.13221 0.85947 0.93920 0.88002 1.09822 1.22356 1.15268 0.25855 0.38285 0.31063 1.15950 0.83076 0.85291 0.78797 1.18670 0.87759 0.93511 0.41519 0.12860 0.11021 1.15952 0.83084 0.86116 0.80288 0.96641 0.83788 1.21538 0.16343 0.12920 0.55759 1.17437 0.81409 0.73855 0.51733 0.87234 0.85373 0.86930 0.07949 0.02109 0.05160 1.17427 0.81411 0.71565 0.80383 0.89546 0.87283 0.90806 0.25441 0.15367 0.21041 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1.4476 15.3166 -1.4433 124.9619 73.5929 -21.4465 7.6521 33.8737 3.0840 16.8509 12.0771 -16.8201 25.3397 -3872.0214 -1047.8931 -524.2341 43.7150 193.6661 -118.2727 -24.7268 8.6626 7.3498 -733.2338 -719.2001 -268.8460 -31.1511 67.6293 -32.9028 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 0 196.18479999999994 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.076301 0.000000 4.172174 7.552913 0.000000 5.317182 8.061916 1.421930 0.000000 2.884905 6.876916 1.495413 2.451996 0.000000 1.901097 6.698988 2.430860 3.744293 1.542292 0.000000 3.417457 7.987279 2.487392 2.968585 1.535702 2.558055 0.000000 1.845309 4.231982 4.615815 5.580697 3.476616 2.868150 4.402036 0.000000 2.830207 3.762861 5.136458 5.806393 3.934991 3.829652 4.646414 1.411923 0.000000 2.841942 3.684710 5.130889 6.163741 4.305984 3.490768 5.482174 1.418886 2.443771 0.000000 4.677298 1.402720 6.425111 7.051102 5.621458 5.374318 6.699779 2.832556 2.445235 2.445430 0.000000 4.156311 2.497059 6.038107 6.563934 5.029508 5.005904 5.862617 2.457550 1.415118 2.831592 1.417296 0.000000 4.155673 2.382794 6.016081 6.866633 5.311097 4.735843 6.535204 2.452811 2.824839 1.406706 1.419230 2.458610 0.000000 6.947799 1.465050 8.312876 8.632893 7.587485 7.630221 8.543388 5.137297 4.302006 4.895911 2.452103 2.887868 3.725254 0.000000 2.964041 5.968072 2.164677 2.745462 1.118147 2.168178 2.170208 2.975055 3.116795 3.867377 4.758563 4.081189 4.667800 6.572256 0.000000 2.456828 6.260190 2.605664 3.955205 2.204244 1.106344 3.517649 2.867407 3.982512 3.020854 5.021117 4.943983 4.187627 7.326966 2.594043 0.000000 2.438141 7.739418 2.788472 4.126768 2.192607 1.103521 2.735689 3.798907 4.815264 4.367584 6.406623 6.046664 5.681018 8.701599 3.090165 1.796223 0.000000 4.398737 8.349981 2.716811 2.623176 2.169699 3.504940 1.102666 5.138931 5.155265 6.222325 7.145738 6.238997 7.137158 8.766944 2.520058 4.344788 3.750723 0.000000 3.013832 7.781048 3.448226 3.969669 2.181435 2.836652 1.104558 4.078256 4.188656 5.327968 6.459358 5.485685 6.391830 8.268225 2.487121 3.881299 3.072699 1.802226 0.000000 3.817395 8.880935 2.747156 3.343785 2.178478 2.791185 1.105759 5.097713 5.539602 6.087986 7.565176 6.807701 7.249922 9.524581 3.093022 3.759604 2.513542 1.790069 1.800178 0.000000 4.304643 7.142116 1.034866 2.063687 2.100896 2.537641 3.389515 4.506091 5.164278 4.732363 6.086454 5.928549 5.536043 8.019270 2.548623 2.250481 2.988440 3.707815 4.245041 3.641078 0.000000 2.945208 4.665892 5.178456 5.722515 3.846827 3.987047 4.200518 2.170039 1.094870 3.434315 3.438646 2.178149 3.919693 4.964246 3.048902 4.410281 4.887606 4.623790 3.571901 5.141458 5.418867 0.000000 2.966728 4.553199 5.189412 6.372306 4.513569 3.404728 5.728211 2.179574 3.435347 1.095463 3.438615 3.926774 2.171294 5.859083 4.328520 2.757786 4.085784 6.565750 5.665394 6.156670 4.689698 4.337087 0.000000 5.001137 2.791173 6.677908 7.019803 5.665853 5.850850 6.338424 3.441101 2.171599 3.925477 2.194660 1.094021 3.457930 2.587566 4.640346 5.882312 6.891171 6.568319 5.905216 7.351434 6.658215 2.496103 5.020582 0.000000 5.028254 2.561429 6.671012 7.539848 6.132121 5.470098 7.441204 3.452958 3.918795 2.186513 2.168938 3.440233 1.094187 4.023259 5.556420 4.761356 6.350975 8.052649 7.371191 8.097714 6.057716 5.013665 2.523030 4.351942 0.000000 5.684474 7.562946 2.110889 1.026935 2.955421 4.254101 3.639092 5.617718 5.680814 6.122218 6.678715 6.235449 6.625149 8.046155 2.864401 4.321892 4.826495 3.212720 4.512753 4.206181 2.426950 5.658650 6.445456 6.608954 7.269472 0.000000 6.107081 9.046184 2.057526 1.019435 3.249398 4.433785 3.523079 6.518070 6.800469 7.072357 8.047284 7.581480 7.810257 9.627536 3.709771 4.647958 4.609406 3.099390 4.592398 3.631396 2.641705 6.690117 7.194411 8.035815 8.441149 1.735085 0.000000 6.945707 2.133797 7.844918 8.001286 7.188092 7.448881 8.095461 5.195427 4.228653 5.136151 2.779837 2.875725 4.102463 1.107524 6.118886 7.203356 8.544581 8.192242 7.880809 9.120814 7.614183 4.757089 6.143902 2.378831 4.531345 7.343040 8.981424 0.000000 7.947850 2.048745 9.195782 9.489314 8.559459 8.578873 9.572094 6.116235 5.368246 5.717152 3.328252 3.960315 4.431139 1.099744 7.553639 8.193717 9.648115 9.781105 9.335696 10.545274 8.832146 6.060496 6.601585 3.681269 4.488118 8.850805 10.465087 1.804768 0.000000 6.918137 2.133569 8.730250 9.092705 7.842150 7.843857 8.656132 5.183892 4.224271 5.117631 2.772631 2.871896 4.087934 1.107403 6.834302 7.661082 8.885439 8.911898 8.243395 9.641020 8.529221 4.757146 6.114547 2.383590 4.511463 8.575786 10.104699 1.809541 1.804750 0.000000 0.9534897 0.2717044 0.2423868 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6500 LenP2D= 20958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.67D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -972.255412063584 -972.333677334914 -0.078265271329 -972.517147855095 -0.183470520182 -972.517944673207 -0.000796818111 -972.523790581405 -0.005845908198 -972.524559039583 -0.000768458178 -972.524580544053 -0.000021504470 -972.524583397611 -0.000002853558 -972.524659964345 -0.000076566734 -972.524660176106 -0.000000211761 -972.524660144812 0.000000031294 -972.524660295742 -0.000000150930 -972.524660299011 -0.000000003269 -972.524660299199 -0.000000000188 -972.524660299235 -0.000000000036 -972.524660299236 -0.000000000001 -972.524660299 16 9.696329830788e+02 -4.281474843628e+03 1.341020766922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.95053131e-01 1.16662296e+00 -4.13408767e-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 30 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003742239 -0.032794688 0.016464762 0.017190674 0.010422626 -0.029057193 -0.011051534 -0.010145104 -0.001813974 -0.008614642 0.020139076 -0.002223208 -0.010793973 -0.006942343 0.010799267 -0.010725877 0.013807937 -0.007311910 0.004347123 -0.003000417 0.011252948 -0.009167398 -0.002810062 0.001316908 0.000995360 -0.000178402 0.007363464 0.007230664 0.003386439 -0.011154379 -0.003290590 -0.001537473 0.013752756 -0.007486558 -0.006291445 0.018213970 0.000515082 0.001105658 -0.017693050 0.016990113 0.010734694 0.003505407 0.015231256 0.002008350 0.001324853 0.001771711 0.001545705 -0.007397731 -0.003577684 -0.002494279 0.003009486 -0.002692437 0.005867619 -0.004945458 0.005800887 -0.007279279 0.000695529 -0.005496883 -0.001679886 -0.002283650 0.003179622 -0.007976694 -0.017538950 -0.004242255 -0.001620176 0.003559324 -0.003545216 -0.003324823 -0.003193471 0.005482408 0.003428951 0.001452563 0.004153727 0.002178976 -0.004056369 0.018976595 0.012172381 0.003145976 -0.014449612 0.002915880 0.003105914 -0.005040632 0.001628082 0.007549915 0.002993250 0.001716568 -0.005523388 -0.000940945 -0.004983870 0.007679689 0.032794688 0.009321683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.548238722702 -972.548292411274 -0.000053688572 -972.548292430740 -0.000000019466 -972.548242527261 0.000049903479 -972.548242441670 0.000000085591 -972.548242686583 -0.000000244914 -972.548242820007 -0.000000133424 -972.548242833793 -0.000000013786 -972.548242834100 -0.000000000307 -972.548242834146 -0.000000000046 -972.548242834158 -0.000000000012 -972.548242834 11 9.685638138466e+02 -4.217458243152e+03 1.309836497131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V V -88.072978 -18.797905 -14.003112 -13.992403 -9.970826 -9.955779 -9.929640 -9.921638 -9.918278 -9.914477 -9.913838 -9.913064 -9.909166 -9.862747 -7.673849 -5.697326 -5.692540 -5.682519 -0.973476 -0.869820 -0.784739 -0.739564 -0.706739 -0.686211 -0.668250 -0.640121 -0.624612 -0.577734 -0.558368 -0.526478 -0.504739 -0.483250 -0.458072 -0.440437 -0.432956 -0.421747 -0.417593 -0.412535 -0.404963 -0.391969 -0.382451 -0.373687 -0.351600 -0.345760 -0.325059 -0.318919 -0.314618 -0.300030 -0.294208 -0.288119 -0.284276 -0.265013 -0.233617 -0.202624 -0.188661 -0.178672 -0.174745 -0.044785 -0.039068 0.023449 0.029645 0.038826 0.068920 0.084658 0.089004 0.101704 0.102968 0.111263 0.126442 0.128315 0.140896 0.148757 0.152294 0.154792 0.158468 0.163473 0.165581 0.177599 0.181652 0.188166 0.194209 0.207916 0.220590 0.224283 0.226642 0.229032 0.238657 0.263918 0.284453 0.285816 0.292603 0.294651 0.305034 0.315632 0.321358 0.341042 0.353235 0.354075 0.368436 0.373001 0.376245 0.384630 0.387748 0.396694 0.404019 0.418109 0.420958 0.425442 0.433382 0.449529 0.458214 0.464706 0.473535 0.499051 0.505148 0.514279 0.531983 0.541933 0.581314 0.589108 0.606183 0.616278 0.631436 0.652946 0.669202 0.673464 0.713269 0.742780 0.748934 0.778636 0.784756 0.793058 0.836407 0.848854 0.859894 0.911748 0.925253 0.933350 0.945233 0.956739 0.981129 0.997515 1.024242 1.034699 1.038752 1.041001 1.057585 1.078723 1.122140 1.126571 1.136693 1.147322 1.162931 1.176097 1.241676 1.269941 1.287634 1.319730 1.352434 1.468296 1.481825 1.776259 5.164853 5.199253 5.243795 7.490001 22.278163 22.506818 22.511372 22.520054 22.567297 22.616306 22.651877 22.667010 22.687851 22.773350 31.417033 31.487886 41.552470 191.741398 121.096177 29.116506 22.050974 22.051361 15.957359 15.958342 15.956173 15.960217 15.956777 15.955084 15.955310 15.954883 15.954669 15.956465 18.393014 17.453107 17.460554 17.473451 2.539864 1.910437 1.553049 1.633577 1.813965 1.615697 1.812472 1.682030 1.583956 1.842054 1.467595 1.612696 1.388006 1.495342 1.389826 1.379331 1.378065 1.258038 1.165320 1.425418 1.198510 1.221019 1.275895 1.391790 1.188441 1.129131 1.491439 1.487351 1.270484 1.259381 1.193407 1.593024 1.965189 1.822689 1.137411 1.755589 1.770439 1.802167 1.721390 1.376001 1.667810 2.020066 2.161667 1.893965 1.247732 1.321600 1.475633 1.638198 1.431961 1.264060 1.089111 1.214556 1.315365 1.322914 1.463629 1.297604 1.413279 1.186153 1.502058 1.729751 1.670785 1.543111 1.197767 1.049536 1.220888 1.286791 1.122432 1.398994 1.371762 1.596634 1.515477 1.489732 1.594086 1.654456 1.509775 1.732152 1.602219 1.651237 1.355697 1.269284 1.612550 1.477180 1.691532 1.913200 1.816484 1.978593 1.880244 1.971891 1.725811 2.375406 2.005123 2.064547 2.240643 2.170040 2.053125 1.696292 2.271165 2.297294 1.975488 2.173337 2.329876 2.094593 2.294702 2.873262 2.750042 2.004440 2.266135 2.411883 2.339761 2.440837 2.632943 2.742102 2.549861 2.542150 2.583833 2.686518 2.828210 2.792192 3.078035 3.171258 2.928367 2.996563 2.882275 2.885024 3.049790 2.940274 2.892694 2.678802 2.908141 2.746594 2.897576 2.659367 2.724012 2.769001 2.725276 2.610474 2.910779 3.029106 2.883475 2.937199 2.794887 3.167523 3.253922 5.384698 13.890107 13.834628 13.877490 29.768010 57.407593 57.392119 57.412972 57.407357 57.408058 57.391125 57.396226 57.380313 57.395290 57.382401 80.089253 80.054856 105.841684 495.277892 9.685638138466D+02 PT1738.400S 2017-05-16T08:12:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.250459 -0.237388 -0.284537 -0.524274 0.008116 -0.802692 -0.682819 -0.231702 -0.275419 -0.174649 0.349980 -0.362746 -0.361435 -0.565464 0.209678 0.244995 0.292669 0.257569 0.214228 0.218825 0.228299 0.255449 0.251057 0.254585 0.254533 0.238426 0.273823 0.223454 0.251504 0.225473 0.00000 -9.95578 -9.92964 -9.92164 -9.91828 -9.91448 -9.91384 -9.91306 -9.90917 -9.86275 -7.67385 -5.69733 -5.69254 -5.68252 -0.97348 -0.86982 -0.78474 -0.73956 -0.70674 -0.68621 -0.66825 -0.64012 -0.62461 -0.57773 -0.55837 -0.52648 -0.50474 -0.48325 -0.45807 -0.44044 -0.43296 -0.42175 -0.41759 -0.41253 -0.40496 -0.39197 -0.38245 -0.37369 -0.35160 -0.34576 -0.32506 -0.31892 -0.31462 -0.30003 -0.29421 -0.28812 -0.28428 -0.26501 -0.23362 -0.20262 -0.18866 -0.17867 -0.17474 -0.04478 -0.03907 0.02345 0.02965 0.03883 0.06892 0.08466 0.08900 0.10170 0.10297 0.11126 0.12644 0.12832 0.14090 0.14876 0.15229 0.15479 0.15847 0.16347 0.16558 0.17760 0.18165 0.18817 0.19421 0.20792 0.22059 0.22428 0.22664 0.22903 0.23866 0.26392 0.28445 0.28582 0.29260 0.29465 0.30503 0.31563 0.32136 0.34104 0.35323 0.35407 0.36844 0.37300 0.37624 0.38463 0.38775 0.39669 0.40402 0.41811 0.42096 0.42544 0.43338 0.44953 0.45821 0.46471 0.47353 0.49905 0.50515 0.51428 0.53198 0.54193 0.58131 0.58911 0.60618 0.61628 0.63144 0.65295 0.66920 0.67346 0.71327 0.74278 0.74893 0.77864 0.78476 0.79306 0.83641 0.84885 0.85989 0.91175 0.92525 0.93335 0.94523 0.95674 0.98113 0.99751 1.02424 1.03470 1.03875 1.04100 1.05759 1.07872 1.12214 1.12657 1.13669 1.14732 1.16293 1.17610 1.24168 1.26994 1.28763 1.31973 1.35243 1.46830 1.48183 1.77626 5.16485 5.19925 5.24380 7.49000 22.27816 22.50682 22.51137 22.52005 22.56730 22.61631 22.65188 22.66701 22.68785 22.77335 31.41703 31.48789 41.55247 191.74140 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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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 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22735 0.97796 1.00775 1.07227 0.87404 1.78839 1.79898 1.80780 0.21249 0.21142 0.20964 0.57117 0.69891 0.81730 0.29910 0.66951 0.82875 1.13233 0.85936 0.94563 0.90139 1.06967 1.20827 1.15067 0.26898 0.38257 0.34791 1.15943 0.83099 0.83883 0.77109 1.18810 0.88870 0.92578 0.40492 0.15383 0.15029 1.15922 0.83140 0.82614 0.73887 0.95909 0.87254 1.24823 0.19994 0.16961 0.58629 1.17445 0.81412 0.73959 0.51072 0.88907 0.82588 0.84706 0.10467 0.01847 0.02626 1.17439 0.81409 0.71765 0.80331 0.87978 0.86005 0.88270 0.24593 0.16963 0.19038 1.17425 0.81432 0.72738 0.67175 0.89548 0.93036 0.88471 0.17618 0.22638 0.16892 1.17442 0.81406 0.73772 0.62302 0.83665 0.82100 0.91424 0.07788 0.18236 0.03749 1.17443 0.81402 0.75527 0.54271 0.87786 0.79117 0.93032 0.04046 0.14795 0.16806 1.17442 0.81407 0.75637 0.51669 0.87489 0.81077 0.91652 0.02702 0.19809 0.10332 1.17449 0.81405 0.77804 0.31446 0.76936 0.80901 0.94573 0.02020 0.11489 -0.07001 1.17432 0.81416 0.74754 0.51719 0.88919 0.84187 0.90512 0.10162 0.24269 0.10796 1.17435 0.81411 0.75093 0.53797 0.88860 0.81804 0.91890 0.10486 0.17886 0.15692 1.17435 0.81432 0.74832 0.68754 0.90342 0.90159 0.82997 0.18438 0.16149 0.13297 0.51459 0.27480 0.51097 0.24058 0.50835 0.22271 0.50750 0.24860 0.50811 0.27972 0.50907 0.28428 0.50718 0.25218 0.51361 0.23278 0.51394 0.23454 0.51515 0.24192 0.51111 0.23621 0.50013 0.23370 0.50009 0.19975 0.51173 0.26752 0.51292 0.24067 0.51149 0.26521 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 30 S O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.186128 -0.266786 -0.311957 -0.591335 0.049718 -0.737908 -0.669731 -0.218844 -0.242234 -0.192157 0.329780 -0.341655 -0.343538 -0.538356 0.210614 0.248445 0.268940 0.243900 0.212167 0.206649 0.240646 0.253606 0.251516 0.242925 0.252681 0.266169 0.300161 0.220751 0.246403 0.223303 0.00000 7.31377252e-01 1.36850438e+00 -8.30989613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8590 3.4784 -0.2112 3.9496 -86.6361 -90.6647 -87.9252 1.1850 10.4368 2.0783 1.7726 -2.2560 0.4834 1.1850 10.4368 2.0783 90.1992 80.3997 -19.0558 -1.0060 54.6354 14.3684 19.7821 8.3123 -12.6576 17.3235 -4213.7350 -1026.3024 -513.1668 75.5536 234.8957 -89.2898 -18.8400 83.3602 4.7910 -790.9437 -854.3101 -274.1810 0.8329 63.8948 -7.0899 0 -972.5482428 7.501E-9 2.202E-5 1.3178853,-1.6773114,0.3594262,0.8810126,7.7594753,1.5451754 C01 [X(C10H16N2O1S1)] 0.7313773 1.3685044 -0.083099 @ -0.000018234 0.000046202 0.000017026 0.000021734 -0.000006406 -0.000046152 -0.000026304 -0.000029204 -0.000032665 -0.000000333 0.000098226 -0.000009197 0.000037737 -0.000013655 0.000029224 0.000024791 -0.000071269 0.000021954 -0.000025933 -0.000010151 -0.000015219 -0.000002272 -0.000006027 -0.000061681 -0.000012913 -0.000004268 0.000031936 -0.000015693 -0.000014551 0.000027874 -0.000040866 -0.000010889 0.000019901 0.000029237 0.000018791 -0.000014099 0.000003712 0.000000269 0.000000053 0.000005662 0.000003782 0.000043650 -0.000005641 -0.000006229 -0.000003836 -0.000016069 -0.000002517 -0.000015981 0.000005466 0.000020791 -0.000001469 0.000009825 0.000008845 0.000008740 0.000007738 0.000008686 0.000016580 0.000011118 0.000006998 0.000004556 0.000004253 0.000009826 0.000011003 -0.000001808 0.000003030 -0.000004329 0.000000325 -0.000000629 0.000002892 0.000001091 0.000001073 -0.000000032 0.000000032 -0.000000871 0.000001201 -0.000012488 -0.000026355 0.000002338 0.000014081 -0.000021136 0.000006929 -0.000003101 -0.000001540 -0.000016704 -0.000000205 -0.000003076 -0.000012256 0.000005060 0.000002251 -0.000012240 196.18479999999994 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000050987 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18479999999994 0 1 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1797.inp" -scrdir="/scratch/" chk=000050987-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 000050987 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000107 0.000028 0.038062 0.012023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.965774e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.5097108290 180 412 180 57 57 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 30 30 30 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 0 196.18479999999994 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.076301 0.000000 4.172174 7.552914 0.000000 5.317181 8.061916 1.421930 0.000000 2.884904 6.876916 1.495413 2.451997 0.000000 1.901097 6.698989 2.430860 3.744293 1.542291 0.000000 3.417456 7.987279 2.487392 2.968585 1.535702 2.558055 0.000000 1.845309 4.231983 4.615815 5.580698 3.476616 2.868150 4.402036 0.000000 2.830207 3.762861 5.136458 5.806393 3.934990 3.829652 4.646413 1.411923 0.000000 2.841943 3.684710 5.130889 6.163741 4.305984 3.490769 5.482173 1.418886 2.443771 0.000000 4.677298 1.402720 6.425111 7.051102 5.621459 5.374318 6.699779 2.832556 2.445235 2.445430 0.000000 4.156311 2.497058 6.038108 6.563935 5.029509 5.005904 5.862617 2.457550 1.415119 2.831592 1.417296 0.000000 4.155674 2.382793 6.016081 6.866633 5.311097 4.735844 6.535204 2.452812 2.824839 1.406706 1.419230 2.458610 0.000000 6.947799 1.465049 8.312876 8.632893 7.587485 7.630220 8.543387 5.137297 4.302006 4.895911 2.452103 2.887868 3.725253 0.000000 2.964040 5.968072 2.164678 2.745462 1.118147 2.168178 2.170208 2.975055 3.116794 3.867377 4.758564 4.081190 4.667800 6.572256 0.000000 2.456827 6.260190 2.605664 3.955205 2.204244 1.106344 3.517649 2.867408 3.982512 3.020854 5.021117 4.943984 4.187627 7.326966 2.594043 0.000000 2.438141 7.739417 2.788471 4.126768 2.192607 1.103520 2.735689 3.798907 4.815263 4.367584 6.406623 6.046664 5.681018 8.701598 3.090165 1.796222 0.000000 4.398736 8.349980 2.716810 2.623177 2.169699 3.504940 1.102665 5.138931 5.155264 6.222325 7.145737 6.238997 7.137158 8.766943 2.520057 4.344787 3.750723 0.000000 3.013832 7.781048 3.448226 3.969669 2.181436 2.836652 1.104558 4.078256 4.188656 5.327968 6.459359 5.485686 6.391830 8.268225 2.487120 3.881299 3.072699 1.802226 0.000000 3.817395 8.880935 2.747156 3.343785 2.178478 2.791184 1.105759 5.097712 5.539602 6.087986 7.565177 6.807701 7.249922 9.524580 3.093022 3.759604 2.513542 1.790068 1.800177 0.000000 4.304642 7.142115 1.034866 2.063687 2.100896 2.537641 3.389515 4.506091 5.164278 4.732363 6.086454 5.928550 5.536043 8.019269 2.548623 2.250480 2.988439 3.707815 4.245041 3.641078 0.000000 2.945208 4.665892 5.178456 5.722515 3.846827 3.987047 4.200517 2.170039 1.094871 3.434316 3.438647 2.178149 3.919693 4.964246 3.048902 4.410281 4.887606 4.623790 3.571901 5.141458 5.418867 0.000000 2.966729 4.553200 5.189412 6.372306 4.513569 3.404728 5.728211 2.179575 3.435347 1.095463 3.438616 3.926775 2.171294 5.859083 4.328520 2.757786 4.085783 6.565750 5.665394 6.156670 4.689697 4.337087 0.000000 5.001137 2.791173 6.677908 7.019804 5.665853 5.850851 6.338423 3.441101 2.171599 3.925478 2.194660 1.094021 3.457930 2.587566 4.640346 5.882312 6.891171 6.568318 5.905216 7.351434 6.658215 2.496103 5.020583 0.000000 5.028253 2.561429 6.671012 7.539848 6.132120 5.470098 7.441203 3.452957 3.918794 2.186512 2.168938 3.440233 1.094186 4.023259 5.556420 4.761356 6.350974 8.052648 7.371190 8.097714 6.057715 5.013664 2.523030 4.351942 0.000000 5.684473 7.562947 2.110889 1.026934 2.955421 4.254101 3.639091 5.617718 5.680813 6.122218 6.678715 6.235450 6.625150 8.046155 2.864401 4.321892 4.826494 3.212720 4.512752 4.206181 2.426950 5.658650 6.445456 6.608954 7.269472 0.000000 6.107081 9.046184 2.057526 1.019435 3.249398 4.433785 3.523078 6.518070 6.800469 7.072357 8.047285 7.581481 7.810257 9.627536 3.709771 4.647958 4.609405 3.099389 4.592398 3.631396 2.641705 6.690117 7.194411 8.035815 8.441149 1.735085 0.000000 6.945707 2.133797 7.844918 8.001286 7.188092 7.448881 8.095461 5.195427 4.228653 5.136151 2.779837 2.875725 4.102463 1.107524 6.118886 7.203356 8.544580 8.192242 7.880810 9.120814 7.614183 4.757089 6.143903 2.378831 4.531345 7.343041 8.981424 0.000000 7.947850 2.048745 9.195783 9.489314 8.559460 8.578874 9.572094 6.116235 5.368247 5.717152 3.328252 3.960315 4.431139 1.099744 7.553639 8.193718 9.648115 9.781105 9.335697 10.545274 8.832146 6.060496 6.601586 3.681269 4.488119 8.850805 10.465088 1.804768 0.000000 6.918138 2.133569 8.730250 9.092705 7.842150 7.843857 8.656132 5.183892 4.224271 5.117631 2.772631 2.871896 4.087934 1.107404 6.834302 7.661082 8.885438 8.911898 8.243395 9.641020 8.529220 4.757146 6.114547 2.383590 4.511463 8.575786 10.104699 1.809541 1.804749 0.000000 C10H16N2OS 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 0 196.18479999999994 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30SONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9534899 0.2717044 0.2423868 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= 7260 NPrTT= 35852 LenC2= 6500 LenP2D= 20958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.67D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -972.296122024927 -972.364458560052 -0.068336535125 -972.538820985292 -0.174362425240 -972.539153718957 -0.000332733665 -972.547317764680 -0.008164045723 -972.548327718586 -0.001009953906 -972.548359087990 -0.000031369404 -972.548363202566 -0.000004114576 -972.548221358534 0.000141844032 -972.548221432793 -0.000000074259 -972.548221490652 -0.000000057859 -972.548221643009 -0.000000152357 -972.548221646863 -0.000000003854 -972.548221646931 -0.000000000067 -972.548221646940 -0.000000000010 -972.548221646940 0.000000000000 -972.548221647 16 9.685639234087e+02 -4.217458496652e+03 1.309836640768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.54D-15 1.08D-09 XBig12= 2.94D+02 8.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.54D-15 1.08D-09 XBig12= 6.40D+01 1.51D+00. 90 vectors produced by pass 2 Test12= 7.54D-15 1.08D-09 XBig12= 3.55D-01 5.75D-02. 90 vectors produced by pass 3 Test12= 7.54D-15 1.08D-09 XBig12= 1.69D-04 1.61D-03. 53 vectors produced by pass 4 Test12= 7.54D-15 1.08D-09 XBig12= 1.39D-08 8.54D-06. 4 vectors produced by pass 5 Test12= 7.54D-15 1.08D-09 XBig12= 7.40D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 7.54D-15 1.08D-09 XBig12= 3.86D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.108 21.005 122.222 -0.968 6.447 123.370 306.747 55.576 203.603 -7.403 16.198 242.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.300S 2017-05-16T08:19:13.000+02:00 -88.07298 -18.79791 -14.00311 -13.99240 -9.97082 -9.95578 -9.92964 -9.92164 -9.91828 -9.91447 -9.91384 -9.91306 -9.90916 -9.86275 -7.67385 -5.69732 -5.69254 -5.68252 -0.97348 -0.86982 -0.78473 -0.73956 -0.70674 -0.68621 -0.66825 -0.64012 -0.62461 -0.57773 -0.55837 -0.52648 -0.50474 -0.48325 -0.45807 -0.44044 -0.43295 -0.42175 -0.41759 -0.41253 -0.40496 -0.39197 -0.38245 -0.37369 -0.35160 -0.34576 -0.32506 -0.31892 -0.31462 -0.30003 -0.29421 -0.28812 -0.28428 -0.26501 -0.23362 -0.20262 -0.18866 -0.17867 -0.17474 -0.04478 -0.03907 0.02345 0.02965 0.03882 0.06892 0.08466 0.08900 0.10170 0.10297 0.11127 0.12644 0.12832 0.14089 0.14876 0.15230 0.15479 0.15847 0.16347 0.16558 0.17760 0.18165 0.18816 0.19421 0.20791 0.22059 0.22429 0.22665 0.22903 0.23866 0.26393 0.28446 0.28581 0.29261 0.29467 0.30505 0.31564 0.32136 0.34104 0.35325 0.35407 0.36844 0.37301 0.37625 0.38465 0.38775 0.39670 0.40402 0.41813 0.42096 0.42545 0.43338 0.44953 0.45821 0.46471 0.47354 0.49905 0.50516 0.51429 0.53198 0.54194 0.58131 0.58911 0.60618 0.61628 0.63144 0.65294 0.66919 0.67346 0.71327 0.74278 0.74894 0.77864 0.78476 0.79306 0.83641 0.84886 0.85990 0.91175 0.92525 0.93335 0.94523 0.95674 0.98113 0.99752 1.02424 1.03469 1.03876 1.04100 1.05759 1.07872 1.12214 1.12657 1.13669 1.14733 1.16293 1.17610 1.24167 1.26994 1.28763 1.31973 1.35243 1.46830 1.48183 1.77626 5.16485 5.19925 5.24380 7.49000 22.27817 22.50681 22.51137 22.52006 22.56730 22.61631 22.65188 22.66701 22.68785 22.77335 31.41703 31.48789 41.55247 191.74140 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 30 S O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.186124 -0.266784 -0.311959 -0.591347 0.049836 -0.737967 -0.669781 -0.218816 -0.242244 -0.192150 0.329779 -0.341624 -0.343548 -0.538389 0.210587 0.248455 0.268943 0.243910 0.212168 0.206654 0.240638 0.253599 0.251509 0.242914 0.252681 0.266169 0.300163 0.220762 0.246407 0.223310 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 S O N N C C C C C C C C C C 0.186124 -0.266784 -0.071320 -0.025015 0.260423 -0.220569 -0.007049 -0.218816 0.011354 0.059359 0.329779 -0.098709 -0.090867 0.152090 0.00000 7.31322968e-01 1.36886046e+00 -7.80838142e-02 1.94108380e+02 2.10047231e+01 1.22221625e+02 -9.68344829e-01 6.44715279e+00 1.23370028e+02 -11.9722 -0.0016 -0.0009 0.0018 4.7321 7.7338 17.9707 24.5936 35.6931 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 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|A|A|A 17.8524 24.5478 35.4321 73.9739 103.3609 124.2066 146.4878 192.1258 199.6182 227.7333 234.4364 278.0689 294.8783 328.9217 335.7359 350.6919 379.4395 389.9598 416.8978 439.8185 476.5745 518.6042 532.8491 598.1788 626.4581 686.6799 713.8709 718.9427 770.3638 813.3216 825.8403 835.2125 884.6838 935.8111 942.9755 962.2269 986.9151 993.7853 1057.8924 1074.0516 1086.9962 1102.1513 1112.5716 1141.4284 1153.3677 1154.8979 1173.6943 1208.1804 1217.6199 1225.9797 1256.8344 1285.1375 1325.5895 1339.2493 1360.8660 1369.0980 1404.2006 1427.2876 1435.2167 1460.1914 1467.2592 1469.9199 1477.0970 1478.3319 1484.7335 1573.5146 1602.1542 1645.0057 2879.3486 2960.1018 2985.4128 2999.6904 3048.1875 3083.6527 3087.0854 3102.1672 3126.8451 3140.2697 3144.5100 3165.6225 3169.6711 3327.2570 3418.9872 3601.3901 3.5275 4.3548 3.1508 3.6713 3.1848 3.1278 4.2255 2.4383 3.1997 1.1519 1.3808 3.2020 4.2814 3.0315 1.9281 2.4259 3.1344 1.5349 2.9768 2.3545 4.1554 2.5971 2.1691 6.1517 7.0734 3.9214 3.5367 1.8017 5.9566 1.3074 1.8111 1.7477 1.5719 1.9558 1.3403 1.3522 8.5866 3.5989 1.5721 2.7946 1.6222 1.3536 1.2601 2.4936 2.0156 1.3330 1.1864 1.4465 1.5332 3.6509 1.2516 1.2705 1.3043 1.3873 5.0261 1.2228 4.0068 1.0974 1.1873 1.0499 1.0533 1.3216 1.1510 1.5609 1.0783 7.3560 6.3702 1.0866 1.0820 1.0330 1.0353 1.0603 1.1040 1.1012 1.1012 1.0995 1.0993 1.0890 1.0881 1.0955 1.0967 1.0742 1.0470 1.0971 0.0007 0.0015 0.0023 0.0118 0.0200 0.0284 0.0534 0.0530 0.0751 0.0352 0.0447 0.1459 0.2193 0.1932 0.1280 0.1758 0.2659 0.1375 0.3048 0.2684 0.5561 0.4115 0.3629 1.2969 1.6355 1.0894 1.0619 0.5487 2.0828 0.5095 0.7278 0.7183 0.7248 1.0091 0.7022 0.7376 4.9276 2.0941 1.0366 1.8994 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