Gaussian 09 GINC-KIMIK2075 CBGUSER 000023831 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1615999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18882.inp" -scrdir="/scratch/" chk=000023831.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 000023831 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 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 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 R31 R32 R33 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 3 4 5 14 15 32 33 8 9 12 10 11 13 10 16 17 11 18 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 1.6312 1.4515 1.4516 1.7653 1.4216 0.9725 0.9861 1.4681 1.468 1.4615 1.4681 1.4681 1.4615 1.5325 1.0983 1.094 1.5327 1.0968 1.0985 1.0985 1.0937 1.0968 1.0985 1.5198 1.0979 1.0975 1.5204 1.0983 1.0979 1.0948 1.0935 1.0952 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 5 15 1 8 8 9 10 10 11 6 6 6 10 10 16 6 6 6 11 11 18 7 7 7 8 8 20 7 7 7 9 9 22 6 6 6 14 14 24 7 7 7 15 15 26 1 1 1 12 12 28 2 2 2 13 13 30 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 14 5 14 14 32 33 9 12 12 11 13 13 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 108.762 108.7237 97.4641 121.5291 108.9146 108.769 107.1378 115.5049 110.4144 110.8038 110.8001 110.445 110.8114 110.8037 110.8568 111.0944 111.6211 109.8407 105.5084 107.7267 110.8294 109.7948 110.9162 108.249 109.6288 107.3207 110.8809 111.0658 111.6835 109.8291 105.4596 107.7274 110.8589 109.7778 110.8908 108.2617 109.6311 107.3184 110.9729 110.9884 109.4189 110.3433 108.426 106.555 110.6688 111.8424 110.1518 109.8778 108.1882 105.9455 111.2425 107.7297 104.4406 111.647 112.164 109.2848 108.7391 108.4922 105.7507 111.2591 113.1773 109.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 5 14 3 3 3 4 4 4 5 5 5 32 32 32 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 14 14 14 14 14 14 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 33 33 33 12 28 29 12 28 29 12 28 29 13 30 31 10 16 17 10 16 17 11 18 19 11 18 19 14 24 25 14 24 25 8 20 21 8 20 21 9 22 23 9 22 23 15 26 27 15 26 27 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 40.579 174.8676 -72.3618 172.8142 -64.5161 51.6116 59.9969 -177.3335 -61.2058 -74.4518 48.2179 164.3456 -178.9137 -57.7701 59.2493 56.7769 -65.6528 174.0862 179.9206 57.4909 -62.7701 -56.8173 -176.3564 65.1999 -179.9631 60.4978 -57.946 61.8035 -61.2774 -178.5891 -175.2758 61.6433 -55.6684 56.6553 -65.7566 173.9587 179.8302 57.4182 -62.8664 -56.6988 -176.2613 65.3242 -179.8782 60.5593 -57.8552 61.7667 -61.1025 -178.6422 -175.2657 61.8651 -55.6747 -56.939 66.1892 -177.9899 66.217 -170.6548 -54.8339 -177.9313 -54.8031 61.0177 57.0276 177.4948 -65.7284 177.4898 -62.043 54.7338 -65.7391 54.7281 171.5049 179.0799 58.6958 -64.3525 -57.4683 -177.8524 59.0993 58.8807 -61.5034 175.4483 179.2611 59.8304 -63.5418 -56.7358 -176.1665 60.4613 58.4961 -60.9347 175.6932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7375 LenP2D= 23844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.44D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00181 0.00227 0.00460 0.00521 0.00676 0.00868 0.00959 0.01138 0.01244 0.01419 0.02144 0.02852 0.04157 0.04295 0.04383 0.04635 0.04756 0.04872 0.04983 0.05477 0.05678 0.05679 0.05735 0.05743 0.06123 0.06180 0.06239 0.07723 0.08124 0.08195 0.08362 0.08612 0.08909 0.08965 0.08983 0.09048 0.09121 0.09300 0.09718 0.11575 0.11834 0.12165 0.12483 0.12641 0.13231 0.14138 0.14609 0.15807 0.16078 0.16639 0.17130 0.18840 0.19805 0.20312 0.20817 0.21368 0.22126 0.22326 0.25196 0.25773 0.27941 0.29263 0.30436 0.30911 0.31864 0.33194 0.33820 0.33852 0.33871 0.33875 0.33894 0.33903 0.33953 0.34036 0.34052 0.34070 0.34246 0.34272 0.34369 0.34415 0.34550 0.34580 0.34760 0.36022 0.36260 0.37316 0.37848 0.43947 0.50346 0.52888 0.63088 0.94497 RFO step: Lambda=-1.43625299D-07. 1 2 3 0.00270852 0.00000399 0.00000000 0.00000225 0.00000020 0.00000020 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 R31 R32 R33 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.54951 3.06389 3.06254 3.65628 2.78326 1.86983 1.88987 2.80015 2.80083 2.78022 2.80334 2.80295 2.80263 2.90509 2.11080 2.08952 2.90707 2.08860 2.11025 2.11550 2.08766 2.08852 2.11519 2.90798 2.10211 2.08675 2.90091 2.10881 2.08809 2.07728 2.07920 2.09566 2.09927 1.91617 1.92194 1.63734 2.07516 1.94415 1.91941 1.91209 1.88380 1.95829 2.00458 2.02579 1.92328 1.97531 1.98184 1.92217 1.93640 1.90735 1.90200 1.91042 1.88498 1.92106 1.90075 1.94251 1.91035 1.89743 1.89133 1.92469 1.94298 1.90866 1.89960 1.90385 1.88323 1.92227 1.89967 1.95274 1.90468 1.89627 1.88742 1.85003 1.96976 1.92816 1.93225 1.91078 1.87302 1.94516 1.96561 1.90029 1.89938 1.88314 1.86690 1.91322 1.80976 1.79950 1.97829 1.99376 1.95055 1.84628 1.94984 1.93297 1.90776 1.93326 1.89377 -1.07733 1.23954 -3.07329 -2.92816 -0.81065 1.22517 1.38305 -2.78263 -0.74681 -0.95562 1.16189 -3.08548 -3.08751 -1.01330 1.09996 0.97332 -1.13405 3.07253 -2.94653 1.22929 -0.84732 -0.97614 -3.07046 1.12874 2.95376 0.85945 -1.22454 1.64824 -0.46954 -2.56649 -2.30237 1.86304 -0.23391 1.03314 -1.07723 3.12663 -3.00974 1.16307 -0.91626 -1.03523 -3.12266 1.07578 3.01124 0.92380 -1.16094 1.44026 -0.70017 -2.76773 -2.63330 1.50946 -0.55809 -0.99126 1.14484 -3.08765 1.13664 -3.01045 -0.95975 -3.08861 -0.95252 1.09818 0.99652 3.08091 -1.14798 3.08501 -1.11378 0.94051 -1.13528 0.94911 3.00340 -3.07111 1.19949 -1.06201 -0.92936 -2.94195 1.07973 1.13215 -0.88044 3.14125 -3.10546 1.07584 -1.00994 -0.92747 -3.02935 1.16806 1.09232 -1.00956 -3.09535 -0.00011 -0.00009 0.00009 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00012 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00007 0.00000 -0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00021 -0.00035 0.00000 -0.00001 -0.00005 0.00019 0.00020 0.00031 -0.00002 -0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00003 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0.00027 0.00012 0.00015 0.00009 -0.00020 -0.00016 -0.00022 0.00215 0.00215 0.00213 0.00256 0.00256 0.00254 0.00009 0.00014 0.00009 0.00002 0.00007 0.00002 0.00022 0.00027 0.00022 0.00014 0.00017 0.00011 0.00012 0.00015 0.00009 0.00018 0.00021 0.00015 0.00057 0.00059 0.00072 0.00054 0.00056 0.00069 0.00056 0.00058 0.00071 0.00000 -0.00002 0.00010 -0.00005 -0.00006 0.00006 -0.00012 -0.00014 -0.00002 -0.00012 -0.00013 -0.00003 -0.00014 -0.00004 0.00000 0.00003 0.00014 -0.00002 0.00011 -0.00008 -0.00007 -0.00004 -0.00010 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00011 -0.00006 0.00031 -0.00003 -0.00016 0.00011 -0.00007 -0.00017 0.00001 -0.00002 -0.00027 0.00017 -0.00002 0.00026 -0.00004 0.00011 0.00002 -0.00002 -0.00008 0.00000 -0.00012 -0.00010 0.00001 0.00005 0.00013 0.00004 -0.00001 0.00007 -0.00009 -0.00005 0.00010 -0.00001 -0.00005 -0.00004 0.00007 0.00000 0.00005 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-0.00019 -0.00022 -0.00162 -0.00155 -0.00158 -0.00030 -0.00034 -0.00027 0.00067 0.00062 0.00069 0.00012 0.00021 0.00016 -0.00051 -0.00043 -0.00047 0.00309 0.00344 0.00336 0.00393 0.00428 0.00420 0.00024 0.00034 0.00030 0.00027 0.00037 0.00034 0.00042 0.00051 0.00048 0.00023 0.00018 0.00011 0.00003 -0.00001 -0.00008 0.00024 0.00020 0.00013 0.00107 0.00088 0.00119 0.00097 0.00078 0.00109 0.00130 0.00111 0.00143 0.00040 0.00031 0.00051 0.00000 -0.00009 0.00011 0.00004 -0.00005 0.00015 3.54941 3.06381 3.06272 3.65579 2.78323 1.86983 1.88984 2.80048 2.80102 2.78064 2.80324 2.80280 2.80258 2.90500 2.11078 2.08954 2.90705 2.08859 2.11026 2.11548 2.08771 2.08852 2.11520 2.90787 2.10212 2.08673 2.90092 2.10871 2.08810 2.07727 2.07921 2.09569 2.09929 1.91668 1.92169 1.63732 2.07498 1.94401 1.91954 1.91205 1.88393 1.95812 2.00408 2.02531 1.92357 1.97526 1.98240 1.92211 1.93638 1.90727 1.90217 1.91038 1.88504 1.92095 1.90063 1.94251 1.91039 1.89750 1.89145 1.92477 1.94303 1.90855 1.89956 1.90389 1.88321 1.92218 1.89970 1.95287 1.90464 1.89629 1.88738 1.84983 1.96975 1.92796 1.93231 1.91100 1.87316 1.94473 1.96551 1.90067 1.89942 1.88338 1.86681 1.91331 1.80976 1.79972 1.97849 1.99340 1.95044 1.84640 1.94987 1.93310 1.90773 1.93304 1.89373 -1.07895 1.23787 -3.07488 -2.93181 -0.81401 1.22177 1.37888 -2.78651 -0.75073 -0.95952 1.15827 -3.08913 -3.08774 -1.01347 1.09985 0.97352 -1.13399 3.07258 -2.94777 1.22790 -0.84871 -0.97659 -3.07081 1.12831 2.95478 0.86056 -1.22350 1.64798 -0.46973 -2.56671 -2.30398 1.86149 -0.23549 1.03284 -1.07757 3.12636 -3.00908 1.16369 -0.91556 -1.03511 -3.12245 1.07595 3.01072 0.92338 -1.16141 1.44335 -0.69674 -2.76437 -2.62936 1.51374 -0.55389 -0.99102 1.14517 -3.08735 1.13691 -3.01008 -0.95942 -3.08820 -0.95201 1.09866 0.99675 3.08109 -1.14786 3.08505 -1.11380 0.94043 -1.13504 0.94931 3.00354 -3.07004 1.20037 -1.06082 -0.92839 -2.94117 1.08083 1.13345 -0.87932 -3.14051 -3.10506 1.07615 -1.00943 -0.92746 -3.02944 1.16817 1.09236 -1.00961 -3.09519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.009756 0.002708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.271762e-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 R31 R32 R33 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 3 4 5 14 15 32 33 8 9 12 10 11 13 10 16 17 11 18 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 1.8783 1.6213 1.6206 1.9348 1.4728 0.9895 1.0001 1.4818 1.4821 1.4712 1.4835 1.4833 1.4831 1.5373 1.117 1.1057 1.5384 1.1052 1.1167 1.1195 1.1047 1.1052 1.1193 1.5388 1.1124 1.1043 1.5351 1.1159 1.105 1.0993 1.1003 1.109 1.1109 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 5 15 1 8 8 9 10 10 11 6 6 6 10 10 16 6 6 6 11 11 18 7 7 7 8 8 20 7 7 7 9 9 22 6 6 6 14 14 24 7 7 7 15 15 26 1 1 1 12 12 28 2 2 2 13 13 30 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 14 5 14 14 32 33 9 12 12 11 13 13 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 109.7883 110.1193 93.8126 118.8982 111.3917 109.9741 109.5544 107.934 112.2016 114.8538 116.0692 110.1955 113.1768 113.5511 110.1325 110.9477 109.2833 108.9767 109.4592 108.0015 110.0686 108.905 111.2975 109.455 108.7148 108.3654 110.2769 111.3243 109.3583 108.8392 109.0824 107.9013 110.1379 108.8428 111.8839 109.1302 108.6485 108.1411 105.9988 112.8589 110.4756 110.7098 109.4798 107.3163 111.4496 112.6211 108.8788 108.8263 107.8962 106.9652 109.6192 103.6916 103.1035 113.3478 114.234 111.7585 105.7842 111.7175 110.7512 109.3065 110.7677 108.5053 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 5 14 3 3 3 4 4 4 5 5 5 32 32 32 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 14 14 14 14 14 14 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 33 33 33 12 28 29 12 28 29 12 28 29 13 30 31 10 16 17 10 16 17 11 18 19 11 18 19 14 24 25 14 24 25 8 20 21 8 20 21 9 22 23 9 22 23 15 26 27 15 26 27 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 -61.7265 71.0202 -176.0865 -167.7714 -46.4469 70.1971 79.2426 -159.4329 -42.7889 -54.7531 66.5713 -176.7847 -176.9014 -58.0581 63.0233 55.7671 -64.9764 176.0429 -168.8236 70.433 -48.5478 -55.9289 -175.9243 64.672 169.2381 49.2427 -70.1611 94.4371 -26.9028 -147.0493 -131.9159 106.7443 -13.4022 59.1946 -61.7207 179.1426 -172.4457 66.639 -52.4977 -59.3142 -178.9155 61.6379 172.5311 52.9299 -66.5167 82.5207 -40.117 -158.579 -150.8767 86.4855 -31.9764 -56.7949 65.5943 -176.9093 65.1246 -172.4862 -54.9898 -176.9645 -54.5753 62.921 57.0965 176.5231 -65.7744 176.7583 -63.8152 53.8874 -65.0467 54.3799 172.0824 -175.9614 68.7255 -60.8488 -53.2484 -168.5615 61.8642 64.8677 -50.4454 -180.0198 -177.9298 61.6412 -57.8653 -53.1398 -173.5688 66.9247 62.5853 -57.8437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 220.1615999999999 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.183086 0.000000 1.631152 10.704672 0.000000 1.451512 10.370578 2.508104 0.000000 1.451644 10.944313 2.507611 2.533351 0.000000 4.031836 6.447005 5.005014 4.475863 4.560122 0.000000 6.793878 3.684903 7.607402 6.991995 7.444250 2.891188 0.000000 4.533837 5.656573 5.194370 4.784644 5.408571 1.468076 2.471393 0.000000 5.122585 6.123059 6.299797 5.376476 5.474091 1.468033 2.471206 2.411195 0.000000 6.005547 4.190164 6.567399 6.316926 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74093 1.22754 0.97481 1.00704 1.17045 0.34499 1.80084 1.79785 1.80015 0.20815 0.20838 0.20730 0.76222 0.72234 0.75460 0.42932 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0.74876 0.82671 0.94397 0.96757 0.06442 0.19218 0.23577 1.17433 0.81419 0.74752 0.60320 0.74054 0.93886 0.93993 0.04211 0.17598 0.19633 0.51756 0.27913 0.52375 0.27859 0.51867 0.26124 0.51784 0.28064 0.51745 0.28457 0.52224 0.27287 0.51869 0.26206 0.51796 0.28347 0.51563 0.26411 0.51588 0.22834 0.51772 0.28364 0.51710 0.24561 0.50177 0.19525 0.51298 0.23071 0.52184 0.27026 0.52926 0.26579 0.49958 0.15292 0.47052 0.13462 4.2680 -3.7751 -0.4900 5.7190 -136.6931 -84.1615 -107.5669 3.0032 -5.3263 1.0390 -27.2193 25.3123 1.9069 3.0032 -5.3263 1.0390 218.2856 -14.2160 9.6100 39.0608 -92.4655 -44.5465 49.4283 5.6858 -7.8137 11.4938 -8626.7600 -612.5512 -300.6593 -202.3608 -199.2532 10.9935 9.7842 -39.7587 -1.5093 -1081.9433 -1411.6213 -177.2407 73.6040 2.9691 -24.7884 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 0 0 0 220.1615999999999 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.608329 0.000000 1.878319 11.323934 0.000000 1.621339 10.982307 2.866850 0.000000 1.620625 11.271713 2.872049 2.791907 0.000000 4.146372 6.581858 5.172213 4.836603 4.692119 0.000000 6.999810 3.737006 7.856102 7.538109 7.551822 2.883124 0.000000 4.913040 5.818933 5.939639 5.180203 5.728320 1.481775 2.478840 0.000000 5.241470 6.136956 6.283149 6.080541 5.413961 1.482138 2.477448 2.460107 0.000000 6.220290 4.435015 6.986603 6.581895 7.051720 2.475291 1.483463 1.537307 2.889243 0.000000 6.479057 4.841715 7.275713 7.303605 6.801068 2.475491 1.483260 2.890237 1.538357 2.433097 0.000000 2.847974 8.006849 4.190624 3.580829 3.302039 1.471227 4.316520 2.488516 2.505547 3.815645 3.826703 0.000000 8.380726 2.399122 9.093541 8.923697 8.970095 4.308125 1.483086 3.820462 3.823198 2.476286 2.481439 5.764869 0.000000 1.934822 8.761619 2.784767 2.942901 2.917566 2.404267 5.176384 3.262627 3.616282 4.408874 4.672477 1.538836 6.508069 0.000000 9.313310 1.472839 10.160560 9.641510 9.953701 5.283698 2.494222 4.468397 4.892034 3.209646 3.773425 6.665833 1.535094 7.518676 0.000000 5.346540 5.875187 6.619239 5.420033 6.025898 2.150998 2.765140 1.116990 2.778408 2.174342 3.338131 2.860934 4.092846 3.940330 4.432458 0.000000 4.505924 6.495439 5.414876 4.556234 5.585961 2.121425 3.431624 1.105727 3.409328 2.172212 3.873693 2.665406 4.636262 2.998292 5.208394 1.798245 0.000000 5.095918 6.981941 6.037242 6.173095 5.013140 2.116549 3.430119 3.405573 1.105237 3.870767 2.172713 2.686928 4.641081 3.621828 5.827405 3.786868 4.222840 0.000000 5.677891 6.204912 6.956610 6.349882 5.714440 2.155469 2.758684 2.781072 1.116698 3.334295 2.171623 2.884141 4.089169 4.263969 4.881402 2.633889 3.792680 1.801751 0.000000 6.162636 4.772545 6.629093 6.643381 7.095767 2.764481 2.159094 2.174392 3.312784 1.119472 2.724401 4.062554 2.817927 4.283392 3.791607 3.094201 2.463527 4.095408 4.030294 0.000000 6.925282 4.067482 7.711849 7.067563 7.857902 3.424493 2.123107 2.166616 3.884090 1.104740 3.391672 4.636914 2.671360 5.212568 2.872641 2.460824 2.514857 4.915469 4.141995 1.798320 0.000000 7.329090 4.798606 8.167826 8.208630 7.468285 3.425521 2.116700 3.883032 2.168493 3.387909 1.105198 4.654283 2.673303 5.600471 3.876079 4.142335 4.916646 2.522464 2.454574 3.733878 4.220855 0.000000 6.430578 5.176956 6.942114 7.385452 6.829933 2.763061 2.165764 3.315357 2.172691 2.732007 1.119308 4.069855 2.831443 4.562349 4.307183 4.034960 4.101080 2.456716 3.090059 2.544123 3.743439 1.801291 0.000000 2.966624 8.274684 4.574148 3.189874 3.485033 2.161809 4.717112 2.604190 3.183696 4.113476 4.499511 1.112390 6.185073 2.194567 6.865304 2.608151 2.621694 3.550469 3.231391 4.545268 4.729207 5.304466 4.909353 0.000000 3.054590 8.515459 4.446792 4.026421 2.929721 2.126149 4.786413 3.371084 2.541146 4.583690 4.019880 1.104261 6.223795 2.172726 7.187550 3.608200 3.724227 2.327249 2.795416 4.855356 5.475570 4.645553 4.297446 1.785510 0.000000 8.519414 2.568903 9.015709 9.085290 9.236901 4.642585 2.172102 4.140249 4.379271 2.646345 3.002179 6.106139 1.115936 6.602644 2.169663 4.634772 4.767390 5.120940 4.858381 2.550731 2.793584 3.357283 2.943117 6.602787 6.652337 0.000000 8.892615 2.630387 9.601284 9.571531 9.320464 4.794654 2.116837 4.587172 3.993267 3.389041 2.539876 6.227155 1.104968 7.028001 2.149406 4.830182 5.494131 4.631387 4.220920 3.667594 3.734786 2.275352 2.870818 6.736721 6.514337 1.784900 0.000000 2.441049 8.913586 2.697545 3.768646 3.117989 2.765353 5.355201 3.853832 3.701764 4.740476 4.616962 2.217463 6.590102 1.099250 7.765496 4.655543 3.733065 3.450851 4.526781 4.431227 5.657774 5.482627 4.288862 3.125145 2.500511 6.600134 6.992791 0.000000 2.432977 8.549475 2.938069 2.959242 3.771408 2.713840 5.178303 3.093249 4.118258 4.142009 4.944926 2.229023 6.423073 1.100267 7.345422 3.867295 2.493051 4.342218 4.786961 3.908763 4.793988 5.973529 4.782948 2.605262 3.121357 6.395772 7.082659 1.820886 0.000000 9.470441 2.146593 10.486045 9.778538 9.974295 5.420003 2.757156 4.679938 4.852395 3.688336 3.905583 6.718148 2.170721 7.757290 1.108978 4.409813 5.529482 5.781896 4.598441 4.466868 3.431896 3.816695 4.661962 6.834916 7.130895 3.086107 2.460284 8.056936 7.696864 0.000000 9.041217 2.136056 9.892616 9.203259 9.821191 5.214218 2.750726 4.139856 5.123398 2.938435 4.202421 6.524235 2.190872 7.304917 1.110886 4.064548 4.701815 6.145603 5.120246 3.565938 2.248822 4.545299 4.712489 6.599312 7.184388 2.564084 3.084302 7.670099 6.996291 1.801643 0.000000 11.300575 0.989473 12.084154 11.573424 11.979715 7.303327 4.494681 6.431575 6.887583 5.119874 5.677934 8.688953 3.276836 9.496100 2.030729 6.360477 7.072405 7.777215 6.845590 5.546946 4.600125 5.615696 6.095486 8.859327 9.216884 3.506217 3.523203 9.720742 9.253050 2.412015 2.428842 0.000000 2.384337 12.297738 1.000074 3.055928 3.131639 6.096821 8.821195 6.837840 7.199147 7.935775 8.243854 5.019388 10.076140 3.695447 11.118408 7.455725 6.272680 6.925621 7.817827 7.599836 8.628234 9.120966 7.930513 5.286717 5.206949 10.006371 10.588739 3.663727 3.835123 11.425474 10.824444 13.044615 0.000000 1.6522588 0.1487842 0.1452773 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7274 LenP2D= 23261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.72D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1122.23929303305 -1122.27399968469 -0.034706651645 -1122.69918012660 -0.425180441904 -1122.74907255879 -0.049892432194 -1122.81988577071 -0.070813211915 -1122.82468583684 -0.004800066133 -1122.82629647478 -0.001610637935 -1122.82647295980 -0.000176485024 -1122.82647883267 -0.000005872874 -1122.82641738792 0.000061444755 -1122.82641739238 -0.000000004465 -1122.82641757897 -0.000000186584 -1122.82641760846 -0.000000029497 -1122.82641763615 -0.000000027684 -1122.82641763672 -0.000000000568 -1122.82641763677 -0.000000000050 -1122.82641763678 -0.000000000015 -1122.82641764 17 1.120605594166e+03 -5.063259209415e+03 1.608391912292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67914507e+00 -1.48523760e+00 -1.92780037e-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 31 32 33 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.071756457 -0.030296604 0.043205361 0.028980249 0.014816596 0.016111667 -0.038478671 -0.074202254 0.044627852 -0.011857274 -0.011974038 -0.176802854 -0.078086113 0.122385166 0.080769878 -0.004198728 -0.003485916 0.009414613 0.001103720 -0.001205573 -0.007339570 0.012781835 -0.001535728 0.010800685 0.007302958 0.004352794 0.008094648 -0.012835455 0.000145346 -0.011230053 -0.007368396 0.002397045 -0.008696933 -0.002819360 0.005245292 0.005396040 0.007531338 -0.002828675 -0.008702741 0.043221971 -0.004973689 0.011270260 -0.005883093 -0.003268160 -0.004404248 0.001165504 -0.001232509 -0.013451188 -0.006390061 -0.003372277 0.003536498 -0.004292925 0.004087746 0.003041726 0.001748320 0.000121971 -0.012878668 -0.001339027 -0.000587968 0.013413147 0.006092100 -0.003549387 -0.002671396 0.004645773 0.003093452 -0.003219358 -0.001681275 0.001636242 0.013272844 -0.002952030 -0.002318822 -0.013843494 -0.000181408 0.006279191 0.003061864 0.001496650 -0.002730176 0.013716153 0.001521013 0.004112782 -0.004015315 -0.000126549 0.000932522 0.003875950 0.004707389 -0.003925286 -0.000953593 -0.010042767 0.002940095 -0.010416823 -0.015158935 -0.005965669 0.001514952 0.012294694 -0.010615631 -0.002739071 -0.002657901 -0.004477878 -0.003758832 0.176802854 0.028945967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.91927118222 -1122.91932711274 -0.000055930513 -1122.91932116188 0.000005950854 -1122.91932763560 -0.000006473719 -1122.91932779231 -0.000000156706 -1122.91932782402 -0.000000031717 -1122.91932783058 -0.000000006553 -1122.91932783172 -0.000000001145 -1122.91932783181 -0.000000000082 -1122.91932783184 -0.000000000039 -1122.91932783 10 1.118504862887e+03 -4.961622214444e+03 1.559677966968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V -88.308575 -18.799436 -18.780945 -18.780848 -18.763764 -14.017776 -14.000923 -9.966513 -9.957458 -9.947253 -9.937870 -9.937170 -9.931084 -9.930683 -9.924188 -7.899485 -5.919150 -5.918423 -5.916228 -0.994914 -0.928878 -0.914471 -0.893627 -0.878330 -0.840035 -0.744496 -0.707277 -0.691456 -0.652262 -0.605002 -0.596992 -0.565878 -0.545757 -0.509771 -0.485750 -0.472799 -0.462051 -0.455531 -0.437286 -0.435810 -0.423802 -0.423140 -0.409231 -0.400951 -0.393287 -0.389864 -0.371526 -0.366701 -0.364191 -0.350230 -0.341391 -0.323074 -0.319153 -0.310624 -0.305150 -0.282209 -0.281773 -0.273224 -0.257118 -0.255000 -0.243087 -0.222852 -0.189849 -0.176404 -0.121882 -0.060447 -0.013411 0.015713 0.026602 0.046504 0.062969 0.070522 0.075601 0.077369 0.090282 0.099734 0.108573 0.114512 0.118721 0.130045 0.132681 0.133144 0.137541 0.145495 0.150532 0.160105 0.162558 0.175090 0.177246 0.185726 0.190375 0.198513 0.206286 0.209813 0.216664 0.226617 0.230311 0.233405 0.262937 0.281481 0.287337 0.295949 0.313604 0.323944 0.338124 0.340792 0.347987 0.352138 0.361592 0.366653 0.379846 0.397226 0.408421 0.423831 0.437156 0.448443 0.454000 0.470164 0.482670 0.490324 0.503182 0.536079 0.549732 0.585633 0.603264 0.606341 0.616145 0.625330 0.647057 0.668809 0.700707 0.729673 0.737714 0.748835 0.762847 0.778529 0.782778 0.794741 0.816280 0.831903 0.839609 0.849862 0.868117 0.885454 0.911674 0.914788 0.925110 0.928353 0.945641 0.956558 0.967492 0.983335 1.003577 1.029152 1.054460 1.064395 1.081204 1.092674 1.104640 1.125495 1.133013 1.143710 1.175043 1.213692 1.221803 1.229727 1.267178 1.326758 1.349976 1.367804 1.490235 1.491532 1.553390 1.584752 1.643260 5.050277 5.055964 5.068973 7.213859 22.457554 22.493619 22.525698 22.557032 22.579818 22.612481 22.632676 22.659027 31.504186 31.527316 41.359989 41.399462 41.439590 41.470635 191.427693 121.098315 29.119592 29.118820 29.118795 29.119337 22.049249 22.049547 15.954291 15.958014 15.959871 15.957682 15.957869 15.957451 15.957712 15.957630 18.407127 17.470149 17.475114 17.476981 2.587678 2.543459 2.767501 2.876612 1.678817 1.801582 1.659056 1.460255 1.673006 2.026701 2.055695 1.472820 1.857706 1.482989 1.302751 1.481840 1.679313 1.245565 1.812073 1.699680 1.133309 1.265810 1.391087 1.289982 1.841221 1.465720 1.595558 1.336814 2.188660 1.284402 1.206055 1.338037 1.130580 1.299599 1.637796 1.411031 2.022262 2.207701 2.313609 2.161321 2.333429 2.460371 2.159332 1.776428 1.673670 3.372747 2.963265 2.790183 2.922517 1.496576 1.412891 1.243475 1.375938 1.210455 1.329427 1.216609 1.382504 1.253286 1.360268 1.424893 1.531814 1.297092 1.450694 1.361491 1.487183 1.261955 1.387950 1.372425 1.514656 1.450022 1.097663 1.323446 1.541904 1.320011 1.470364 1.597256 1.422024 1.493364 1.559150 1.774830 1.619002 1.412373 1.325454 1.399384 1.726190 2.005229 1.960763 2.275553 1.759924 2.019266 2.139712 2.262159 2.392938 2.184409 2.068482 2.325180 2.293660 2.512594 2.709938 2.174659 2.523756 2.098683 2.396582 2.406760 2.451860 2.399402 2.454580 1.924158 2.436664 2.394307 2.456877 2.672357 2.513710 2.675480 2.591011 2.586083 2.437454 2.481473 2.601661 2.852670 2.816053 2.918391 3.015185 2.993184 2.925447 2.551632 2.993553 2.744249 2.983117 2.879655 2.929950 3.034843 2.837831 2.909014 2.612010 2.555928 2.646139 2.593488 2.690803 2.666665 2.685445 2.710806 2.637054 2.769293 2.910529 3.001144 2.740138 3.519293 3.285631 4.655001 3.968956 3.299895 3.765739 4.079291 4.469686 4.466368 13.852523 13.861706 13.835867 29.650928 57.404673 57.409012 57.405943 57.413118 57.377211 57.385013 57.383763 57.389847 80.072755 80.072601 105.860870 105.856985 105.854749 105.852823 495.186244 1.118504862887D+03 PT4213.300S 2017-04-27T18:24:03.000+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 31 32 33 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.229836 -0.443068 -0.590697 -0.558092 -0.530482 -0.045728 -0.058202 -0.385610 -0.397214 -0.390328 -0.388709 -0.307930 -0.339419 -0.691092 -0.372993 0.203305 0.197660 0.220095 0.201515 0.197972 0.204890 0.219253 0.198570 0.220262 0.255781 0.198645 0.237286 0.302976 0.256304 0.207895 0.204949 0.347503 0.394865 0.00000 -14.01778 -14.00092 -9.96651 -9.95746 -9.94725 -9.93787 -9.93717 -9.93108 -9.93068 -9.92419 -7.89949 -5.91915 -5.91842 -5.91623 -0.99491 -0.92888 -0.91447 -0.89363 -0.87833 -0.84003 -0.74450 -0.70728 -0.69146 -0.65226 -0.60500 -0.59699 -0.56588 -0.54576 -0.50977 -0.48575 -0.47280 -0.46205 -0.45553 -0.43729 -0.43581 -0.42380 -0.42314 -0.40923 -0.40095 -0.39329 -0.38986 -0.37153 -0.36670 -0.36419 -0.35023 -0.34139 -0.32307 -0.31915 -0.31062 -0.30515 -0.28221 -0.28177 -0.27322 -0.25712 -0.25500 -0.24309 -0.22285 -0.18985 -0.17640 -0.12188 -0.06045 -0.01341 0.01571 0.02660 0.04650 0.06297 0.07052 0.07560 0.07737 0.09028 0.09973 0.10857 0.11451 0.11872 0.13004 0.13268 0.13314 0.13754 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74112 1.22725 0.97867 1.00502 1.17425 0.54144 1.79835 1.79588 1.79470 0.20981 0.20818 0.20990 0.70672 0.69581 0.66105 0.52923 0.26606 0.42634 1.13236 0.85950 0.94477 0.91817 0.97613 1.32057 1.13633 0.23297 0.50702 0.42826 1.13264 0.85923 0.96255 0.95995 1.04204 1.29644 1.00112 0.32762 0.56368 0.43193 1.13289 0.85887 0.98272 1.01592 1.21750 1.01466 1.02117 0.50685 0.38510 0.38704 1.13289 0.85888 0.98220 1.01836 1.19605 0.86327 1.19485 0.49513 0.30543 0.47867 1.15931 0.83103 0.82354 0.72290 0.89176 0.92755 1.21163 0.05910 0.05684 0.40074 1.15939 0.83092 0.82880 0.74810 0.89756 0.91221 1.20342 0.06744 0.04778 0.40088 1.17433 0.81417 0.73304 0.63228 0.87865 0.84832 0.90633 0.08320 0.12291 0.18351 1.17434 0.81418 0.73382 0.63178 0.87394 0.82295 0.93356 0.09815 0.10775 0.19002 1.17432 0.81416 0.73189 0.63097 0.86852 0.83945 0.92663 0.06991 0.11048 0.19705 1.17434 0.81417 0.73306 0.62533 0.87424 0.85735 0.89956 0.09534 0.12158 0.16860 1.17430 0.81427 0.73150 0.64176 0.79116 0.95376 0.90060 0.01112 0.15255 0.13862 1.17433 0.81420 0.73662 0.61113 0.79640 0.94914 0.88998 0.02832 0.18006 0.14074 1.17451 0.81390 0.74331 0.75402 0.69509 0.97018 0.93156 0.08444 0.25198 0.16688 1.17445 0.81421 0.74776 0.60394 0.73603 0.94673 0.88899 0.05467 0.21518 0.14758 0.50984 0.28052 0.51586 0.27499 0.51522 0.27108 0.51005 0.28788 0.50922 0.29666 0.51626 0.28038 0.51516 0.27160 0.50957 0.30099 0.51070 0.25563 0.51122 0.23845 0.51080 0.28175 0.51442 0.26557 0.50278 0.19638 0.50507 0.20103 0.51437 0.27925 0.51766 0.29138 0.48971 0.16246 0.47495 0.14856 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 31 32 33 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.030228 -0.456090 -0.577204 -0.522712 -0.525728 -0.084407 -0.096496 -0.376735 -0.380479 -0.363388 -0.363570 -0.309635 -0.320925 -0.585875 -0.329551 0.209638 0.209145 0.213699 0.202072 0.194122 0.203355 0.213246 0.189441 0.233665 0.250324 0.207450 0.220004 0.300841 0.293905 0.206379 0.190961 0.347832 0.376488 0.00000 1.65587928e+00 -1.44096948e-01 3.50539317e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2088 -0.3663 0.0891 4.2257 -114.2598 -99.4315 -103.4843 -0.6219 -20.1806 0.8219 -8.5346 6.2937 2.2409 -0.6219 -20.1806 0.8219 143.1727 30.5548 2.8078 63.1500 -45.1445 -3.5454 43.2542 13.5377 6.7038 24.0081 -7392.4976 -609.7707 -407.6510 -53.2302 -946.7220 -68.0694 -16.4700 -8.6238 -17.0359 -1499.9734 -1461.3888 -177.1153 5.0307 -45.1884 -41.8820 0 -1122.9193278 7.922E-9 3.819E-5 -6.3452886,4.679226,1.6660626,-0.462376,-15.0038132,0.6110452 C01 [X(C8H18N2O4S1)] 1.6558793 -0.1440969 0.0350539 @ 0.000001662 -0.000181021 0.000083745 -0.000010482 -0.000003652 0.000011950 0.000028600 0.000038184 -0.000093491 0.000037467 0.000068980 0.000045736 -0.000056772 0.000068842 -0.000011171 0.000086105 -0.000032807 0.000112640 -0.000015127 -0.000006830 0.000021368 0.000057928 -0.000049882 -0.000049343 0.000028482 0.000058376 -0.000020589 -0.000026137 0.000026793 0.000004026 -0.000002608 -0.000007949 -0.000036436 -0.000159316 0.000008596 -0.000089426 0.000004514 0.000014930 0.000016877 0.000013581 0.000004632 -0.000017107 0.000021217 0.000007635 -0.000003724 -0.000010619 -0.000007337 0.000005637 -0.000007201 -0.000003577 0.000017349 -0.000008630 -0.000007889 -0.000001197 -0.000004766 -0.000007059 -0.000008319 -0.000001050 -0.000001732 0.000007497 0.000011656 -0.000002457 0.000004136 0.000000168 0.000004362 -0.000003955 -0.000000836 0.000008517 0.000003097 0.000012237 -0.000017639 0.000019212 0.000018254 -0.000002012 -0.000010841 -0.000007864 0.000003692 -0.000012508 -0.000001987 0.000002086 0.000016823 -0.000001431 0.000004639 -0.000008274 0.000017772 -0.000002511 0.000004529 -0.000003011 0.000002213 -0.000010317 -0.000008736 -0.000005148 0.000012720 0.000001867 0.000012670 -0.000001620 -0.000014939 0.000004353 -0.000009025 220.1615999999999 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000023831 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6403.inp" -scrdir="/scratch/" chk=000023831-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 000023831 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000300 0.000096 0.102729 0.029703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.078043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.5200812856 194 444 194 64 64 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 33 33 33 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 0 0 0 220.1615999999999 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.608328 0.000000 1.878319 11.323933 0.000000 1.621339 10.982306 2.866850 0.000000 1.620625 11.271713 2.872049 2.791906 0.000000 4.146373 6.581857 5.172213 4.836603 4.692120 0.000000 6.999809 3.737006 7.856101 7.538109 7.551822 2.883124 0.000000 4.913039 5.818933 5.939638 5.180202 5.728319 1.481774 2.478841 0.000000 5.241470 6.136956 6.283149 6.080541 5.413961 1.482138 2.477448 2.460107 0.000000 6.220290 4.435014 6.986603 6.581895 7.051721 2.475292 1.483463 1.537309 2.889243 0.000000 6.479057 4.841715 7.275712 7.303605 6.801069 2.475490 1.483259 2.890237 1.538357 2.433097 0.000000 2.847974 8.006848 4.190623 3.580829 3.302039 1.471227 4.316520 2.488516 2.505547 3.815646 3.826703 0.000000 8.380726 2.399122 9.093541 8.923697 8.970096 4.308124 1.483087 3.820463 3.823198 2.476286 2.481439 5.764869 0.000000 1.934821 8.761619 2.784766 2.942901 2.917566 2.404268 5.176384 3.262627 3.616283 4.408874 4.672477 1.538836 6.508069 0.000000 9.313309 1.472838 10.160559 9.641510 9.953701 5.283698 2.494222 4.468397 4.892034 3.209645 3.773425 6.665834 1.535094 7.518676 0.000000 5.346540 5.875186 6.619238 5.420033 6.025898 2.150998 2.765140 1.116989 2.778408 2.174343 3.338130 2.860934 4.092846 3.940331 4.432458 0.000000 4.505924 6.495439 5.414876 4.556233 5.585961 2.121425 3.431625 1.105728 3.409328 2.172213 3.873693 2.665406 4.636262 2.998292 5.208394 1.798245 0.000000 5.095918 6.981941 6.037241 6.173095 5.013140 2.116550 3.430119 3.405573 1.105237 3.870769 2.172713 2.686928 4.641082 3.621828 5.827406 3.786868 4.222841 0.000000 5.677890 6.204912 6.956609 6.349882 5.714440 2.155469 2.758684 2.781072 1.116698 3.334295 2.171623 2.884141 4.089169 4.263969 4.881402 2.633889 3.792680 1.801751 0.000000 6.162637 4.772544 6.629093 6.643381 7.095768 2.764481 2.159095 2.174393 3.312785 1.119472 2.724401 4.062554 2.817927 4.283393 3.791607 3.094201 2.463528 4.095409 4.030294 0.000000 6.925282 4.067482 7.711849 7.067562 7.857901 3.424492 2.123107 2.166616 3.884089 1.104739 3.391672 4.636914 2.671359 5.212568 2.872641 2.460823 2.514857 4.915469 4.141994 1.798319 0.000000 7.329090 4.798606 8.167826 8.208631 7.468285 3.425522 2.116700 3.883033 2.168494 3.387910 1.105199 4.654284 2.673303 5.600472 3.876079 4.142335 4.916647 2.522464 2.454574 3.733879 4.220856 0.000000 6.430578 5.176956 6.942114 7.385451 6.829933 2.763060 2.165763 3.315357 2.172691 2.732006 1.119309 4.069855 2.831443 4.562349 4.307183 4.034959 4.101080 2.456716 3.090059 2.544123 3.743438 1.801292 0.000000 2.966624 8.274684 4.574147 3.189874 3.485033 2.161810 4.717113 2.604190 3.183696 4.113477 4.499511 1.112390 6.185074 2.194566 6.865304 2.608151 2.621694 3.550469 3.231391 4.545268 4.729207 5.304466 4.909353 0.000000 3.054590 8.515459 4.446791 4.026421 2.929721 2.126150 4.786413 3.371084 2.541146 4.583690 4.019880 1.104261 6.223795 2.172726 7.187551 3.608200 3.724227 2.327249 2.795417 4.855356 5.475570 4.645554 4.297446 1.785509 0.000000 8.519414 2.568902 9.015709 9.085290 9.236902 4.642584 2.172102 4.140250 4.379271 2.646345 3.002179 6.106140 1.115936 6.602645 2.169663 4.634772 4.767391 5.120940 4.858382 2.550731 2.793584 3.357283 2.943117 6.602788 6.652337 0.000000 8.892615 2.630387 9.601284 9.571532 9.320464 4.794654 2.116837 4.587173 3.993268 3.389041 2.539876 6.227156 1.104968 7.028001 2.149406 4.830183 5.494132 4.631388 4.220921 3.667594 3.734786 2.275352 2.870818 6.736721 6.514338 1.784900 0.000000 2.441049 8.913585 2.697545 3.768646 3.117989 2.765352 5.355201 3.853832 3.701763 4.740476 4.616961 2.217463 6.590102 1.099250 7.765496 4.655542 3.733065 3.450851 4.526781 4.431227 5.657773 5.482627 4.288862 3.125145 2.500510 6.600134 6.992791 0.000000 2.432976 8.549475 2.938068 2.959242 3.771408 2.713841 5.178303 3.093250 4.118259 4.142010 4.944926 2.229022 6.423073 1.100267 7.345423 3.867295 2.493052 4.342219 4.786960 3.908764 4.793988 5.973530 4.782948 2.605262 3.121357 6.395773 7.082659 1.820886 0.000000 9.470441 2.146593 10.486045 9.778538 9.974295 5.420003 2.757156 4.679939 4.852395 3.688336 3.905583 6.718149 2.170722 7.757291 1.108978 4.409813 5.529483 5.781896 4.598442 4.466869 3.431897 3.816695 4.661962 6.834916 7.130895 3.086107 2.460284 8.056936 7.696865 0.000000 9.041217 2.136055 9.892616 9.203259 9.821192 5.214217 2.750726 4.139856 5.123398 2.938435 4.202420 6.524235 2.190871 7.304918 1.110885 4.064548 4.701816 6.145604 5.120246 3.565937 2.248822 4.545299 4.712489 6.599313 7.184388 2.564084 3.084302 7.670098 6.996292 1.801643 0.000000 11.300575 0.989474 12.084154 11.573424 11.979716 7.303327 4.494681 6.431575 6.887583 5.119874 5.677934 8.688953 3.276837 9.496100 2.030729 6.360478 7.072406 7.777215 6.845590 5.546945 4.600126 5.615696 6.095486 8.859327 9.216884 3.506216 3.523203 9.720742 9.253050 2.412016 2.428842 0.000000 2.384337 12.297737 1.000074 3.055928 3.131639 6.096821 8.821195 6.837840 7.199147 7.935775 8.243854 5.019387 10.076140 3.695446 11.118407 7.455724 6.272680 6.925620 7.817826 7.599836 8.628233 9.120966 7.930513 5.286716 5.206948 10.006371 10.588739 3.663726 3.835123 11.425474 10.824444 13.044615 0.000000 C8H18N2O4S 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 0 0 0 220.1615999999999 AuxInfo=1/0/N:10,11,8,9,13,12,15,14,7,6,2,3,4,5,1/E:(1,2)(3,4)(13,14)/CRV:13.1,14.1/rA:33SOOO1O1NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s6;s7s8;s7s9;s6;s7;s1s12;s2s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6522589 0.1487842 0.1452773 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= 8515 NPrTT= 41984 LenC2= 7274 LenP2D= 23261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.72D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1122.28868630229 -1122.42868287226 -0.139996569979 -1122.32159664319 0.107086229079 -1121.91424931018 0.407347333003 -1121.91427236740 -0.000023057218 -1122.06288800818 -0.148615640778 -1121.08545860904 0.977429399137 -1121.90597086563 -0.820512256584 -1122.88066591230 -0.974695046669 -1122.85274382920 0.027922083100 -1122.87716794538 -0.024424116184 -1122.91466504392 -0.037497098542 -1122.91878500380 -0.004119959882 -1122.91918853300 -0.000403529192 -1122.91926640250 -0.000077869503 -1122.91926865589 -0.000002253389 -1122.91926925882 -0.000000602938 -1122.91926971518 -0.000000456354 -1122.91926974762 -0.000000032444 -1122.91926974971 -0.000000002086 -1122.91926974984 -0.000000000134 -1122.91926974990 -0.000000000054 -1122.91926974993 -0.000000000032 -1122.91926975 23 1.118505126162e+03 -4.961622604309e+03 1.559678127111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615165. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 4.17D+02 1.53D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 3.08D+02 4.54D+00. 99 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 1.00D+00 2.05D-01. 99 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 8.00D-04 4.55D-03. 54 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 8.57D-08 2.40D-05. 7 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 3.15D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 4.84D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.302 4.041 125.738 -5.359 0.806 117.223 306.441 6.911 279.594 -6.852 3.610 255.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1695.700S 2017-04-27T18:31:31.000+02:00 -88.30857 -18.79944 -18.78094 -18.78085 -18.76376 -14.01777 -14.00092 -9.96651 -9.95746 -9.94725 -9.93786 -9.93717 -9.93108 -9.93068 -9.92418 -7.89948 -5.91915 -5.91842 -5.91623 -0.99491 -0.92887 -0.91447 -0.89363 -0.87833 -0.84003 -0.74450 -0.70728 -0.69145 -0.65226 -0.60500 -0.59699 -0.56588 -0.54575 -0.50977 -0.48575 -0.47280 -0.46205 -0.45553 -0.43728 -0.43581 -0.42380 -0.42314 -0.40923 -0.40095 -0.39329 -0.38986 -0.37153 -0.36670 -0.36419 -0.35023 -0.34139 -0.32307 -0.31915 -0.31062 -0.30515 -0.28221 -0.28177 -0.27322 -0.25712 -0.25500 -0.24309 -0.22285 -0.18985 -0.17641 -0.12188 -0.06045 -0.01341 0.01572 0.02660 0.04651 0.06298 0.07053 0.07561 0.07738 0.09027 0.09973 0.10857 0.11451 0.11872 0.13005 0.13268 0.13314 0.13754 0.14550 0.15054 0.16011 0.16256 0.17509 0.17725 0.18572 0.19038 0.19851 0.20629 0.20981 0.21667 0.22662 0.23033 0.23341 0.26293 0.28150 0.28736 0.29595 0.31361 0.32396 0.33811 0.34080 0.34799 0.35211 0.36160 0.36665 0.37985 0.39723 0.40843 0.42384 0.43715 0.44843 0.45402 0.47017 0.48268 0.49033 0.50318 0.53610 0.54974 0.58564 0.60326 0.60635 0.61616 0.62534 0.64706 0.66882 0.70070 0.72969 0.73772 0.74885 0.76285 0.77856 0.78280 0.79477 0.81630 0.83192 0.83961 0.84986 0.86811 0.88546 0.91168 0.91480 0.92511 0.92836 0.94564 0.95656 0.96749 0.98333 1.00358 1.02915 1.05447 1.06440 1.08120 1.09267 1.10463 1.12550 1.13302 1.14371 1.17504 1.21370 1.22181 1.22972 1.26718 1.32676 1.34997 1.36780 1.49022 1.49155 1.55340 1.58476 1.64327 5.05028 5.05598 5.06898 7.21387 22.45756 22.49362 22.52570 22.55704 22.57982 22.61249 22.63268 22.65903 31.50419 31.52732 41.35999 41.39946 41.43959 41.47064 191.42769 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 31 32 33 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.030268 -0.456129 -0.577218 -0.522722 -0.525737 -0.084377 -0.096422 -0.376249 -0.381018 -0.363852 -0.363096 -0.309611 -0.320905 -0.585819 -0.329522 0.209520 0.209066 0.213769 0.202163 0.194175 0.203419 0.213165 0.189363 0.233659 0.250305 0.207407 0.220014 0.300833 0.293882 0.206375 0.190977 0.347827 0.376490 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 S O O O O N N C C C C C C C C 1.030268 -0.108302 -0.200728 -0.522722 -0.525737 -0.084377 -0.096422 0.042336 0.034915 0.033742 0.039432 0.174353 0.106516 0.008896 0.067830 0.00000 1.65389408e+00 -1.58770901e-01 5.53836551e-02 2.15302205e+02 4.04127783e+00 1.25737777e+02 -5.35928510e+00 8.06457248e-01 1.17222516e+02 -5.1334 -0.0010 0.0011 0.0019 2.8976 10.2522 16.0989 24.3036 33.6842 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 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|A|A|A|A|A|A|A|A|A 15.2081 24.0369 33.4344 49.0399 61.7018 76.1605 93.9006 111.7193 161.0760 167.5223 216.4916 226.9568 244.8295 264.4239 270.7293 286.8213 290.5417 312.8185 328.9079 333.9608 369.4909 397.5698 404.8551 484.7120 487.0724 538.7084 566.3610 614.4186 754.7448 773.5900 786.9885 817.8126 838.6751 845.2015 918.3132 937.1286 975.7398 996.2382 1008.3394 1012.6995 1026.6178 1036.7966 1051.9117 1056.8470 1078.7913 1093.5706 1117.2003 1143.8336 1150.5767 1153.1438 1186.7206 1195.8827 1211.3272 1231.7856 1246.2196 1264.3764 1280.3767 1294.5602 1309.0968 1312.3001 1331.9511 1341.9034 1353.4931 1367.1623 1380.4105 1382.3035 1407.5623 1418.6823 1453.8721 1454.7418 1460.8480 1465.9905 1475.1295 1480.5082 1485.6554 2859.9539 2867.5496 2891.1843 2896.5218 2908.0989 2940.7447 2948.2855 3007.0914 3035.1661 3039.1005 3041.4609 3045.8753 3053.8557 3060.0256 3073.8408 3172.0692 3497.0268 3578.1061 4.2720 6.3269 5.5764 3.1669 3.1814 4.3281 2.8544 6.7063 2.0473 3.0613 3.2333 2.1392 1.8785 1.0892 2.8735 5.5401 4.9698 5.2264 2.7980 3.1294 3.6783 4.1965 2.1875 3.7833 3.7286 9.3291 6.6996 1.9719 3.6879 1.3310 2.4144 1.2048 11.4234 1.5201 2.4910 3.0270 5.9224 2.6643 1.7702 1.8570 2.0120 2.0332 1.7475 2.3650 1.7868 1.9621 1.7063 2.4685 1.8961 2.3995 1.2834 1.1174 1.2746 1.2036 1.7385 1.3199 1.3346 1.3183 1.3381 1.3126 1.3177 1.3094 1.3653 1.4674 1.3635 1.4156 1.1240 1.4728 1.0779 1.0809 1.0936 1.0978 1.0831 1.0825 1.0856 1.0712 1.0698 1.0692 1.0684 1.0693 1.0684 1.0574 1.1021 1.0910 1.0912 1.0904 1.0891 1.0938 1.0938 1.0564 1.1119 1.0665 1.0666 0.0006 0.0022 0.0037 0.0045 0.0071 0.0148 0.0148 0.0493 0.0313 0.0506 0.0893 0.0649 0.0663 0.0449 0.1241 0.2685 0.2472 0.3013 0.1783 0.2056 0.2959 0.3908 0.2113 0.5237 0.5212 1.5951 1.2662 0.4386 1.2377 0.4693 0.8810 0.4747 4.7341 0.6398 1.2377 1.5663 3.3221 1.5580 1.0605 1.1221 1.2494 1.2877 1.1392 1.5564 1.2252 1.3825 1.2548 1.9029 1.4789 1.8800 1.0649 0.9416 1.1019 1.0760 1.5908 1.2432 1.2891 1.3017 1.3511 1.3319 1.3773 1.3892 1.4737 1.6160 1.5308 1.5937 1.3121 1.7465 1.3423 1.3478 1.3751 1.3901 1.3886 1.3979 1.4118 5.1622 5.1829 5.2655 5.2813 5.3280 5.4437 5.4153 5.8720 5.9217 5.9383 5.9432 5.9530 6.0100 6.0344 5.8809 6.5918 7.6843 8.0459 0.8113 1.6870 1.3162 6.5824 6.1564 1.2046 2.4090 3.4752 37.1989 15.0772 38.8597 28.9644 0.7062 148.4636 6.8647 21.6486 53.2408 28.8913 6.9435 14.6729 11.2011 37.2791 2.4657 10.0633 13.8454 187.3447 21.1298 4.6760 8.4532 5.1406 13.6944 1.1124 50.6794 0.4432 37.7678 39.5957 130.9462 41.7796 35.4292 40.5260 14.7434 14.1906 5.6671 37.5370 4.0633 11.0933 36.1920 101.7021 7.3467 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