Gaussian 09 GINC-KIMIK2076 CBGUSER 000000799 EM64L-G09RevD.01 11-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 273.0945609999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-649.inp" -scrdir="/scratch/" chk=000000799.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 000000799 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 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 1 1 1 1 2 2 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 4 5 6 7 9 28 11 29 15 32 33 13 14 25 10 11 20 12 14 15 21 13 16 17 24 22 23 18 26 19 27 19 30 31 1.6155 1.6171 1.6172 1.5006 1.4454 0.9728 1.4293 0.9721 1.4244 0.9808 0.9809 1.3768 1.3691 1.0107 1.477 1.5545 1.098 1.4231 1.3758 1.5262 1.0961 1.3965 1.409 1.3995 1.0813 1.0936 1.0933 1.3996 1.0859 1.3978 1.0849 1.3936 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 9 11 1 1 1 13 13 14 2 2 2 10 10 11 9 9 12 3 3 3 9 9 15 10 10 13 8 8 12 8 8 10 4 4 4 11 11 22 12 12 18 13 13 19 16 16 19 17 17 18 1 1 1 1 1 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 28 29 15 32 33 14 25 25 10 11 20 11 20 20 12 14 14 9 15 21 15 21 21 13 16 16 12 17 17 10 24 24 11 22 23 22 23 23 18 26 26 19 27 27 19 30 30 18 31 31 103.7972 102.6753 115.1126 103.2921 115.3169 114.9844 107.245 108.2016 118.2629 118.9361 118.9355 110.1692 124.8694 124.9614 112.9349 107.6048 104.567 116.0899 108.2489 106.6032 126.5569 125.7262 107.7169 109.097 109.1031 105.6243 112.8992 109.7034 110.148 107.0591 134.1703 118.7706 107.1191 130.2184 122.6625 107.9357 120.3715 131.6927 108.7362 109.3156 107.5626 110.3896 110.9867 109.7851 119.1996 121.1488 119.651 117.5499 121.4656 120.9845 120.7821 119.5266 119.6914 121.0354 119.4051 119.5595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 28 28 28 29 29 29 1 1 1 14 14 25 25 13 13 25 25 2 2 11 11 20 20 2 2 2 10 10 10 20 20 20 9 9 14 14 9 9 12 12 3 3 3 9 9 9 21 21 21 10 10 16 16 10 10 13 13 8 8 12 12 12 12 26 26 13 13 27 27 16 16 30 30 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 15 15 15 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 15 15 32 32 32 33 33 33 10 11 20 9 15 21 11 22 23 12 17 12 17 10 24 10 24 12 14 12 14 12 14 3 15 21 3 15 21 3 15 21 13 16 13 16 8 24 8 24 4 22 23 4 22 23 4 22 23 8 17 8 17 18 26 18 26 19 27 19 27 19 30 19 30 18 31 18 31 17 31 17 31 53.0298 -54.3011 179.9997 175.9452 -77.1862 49.1033 -173.8732 78.4105 -48.0908 -58.0189 172.5419 59.4506 70.1032 -53.6544 -172.0375 179.9954 -59.4256 59.728 0.0071 -179.9981 -179.9731 0.0217 -0.0078 -179.9069 179.9723 0.0732 144.823 -35.2057 -90.2265 89.7449 29.5403 -150.4883 63.0782 -175.4416 -52.1818 -64.5544 56.9258 -179.8144 174.7916 -63.7282 59.5316 179.9745 -0.0249 -0.0011 179.9995 -179.9705 -0.0871 0.0054 179.8888 -59.7667 -179.6807 58.3574 178.7566 58.8426 -63.1193 55.7436 -64.1704 173.8677 -0.0036 -179.9989 179.9959 0.0006 -179.9971 -0.3004 0.0035 179.7003 -179.9972 0.0074 -0.0031 -179.9985 -0.0052 179.9389 -179.7065 0.2375 0.0015 -179.9913 179.9969 0.0041 0.0026 179.9954 -179.9413 0.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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= 10731 NPrTT= 54396 LenC2= 9480 LenP2D= 30371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.91D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00341 0.00407 0.00595 0.00804 0.00871 0.01213 0.01562 0.01679 0.01946 0.01970 0.02028 0.02057 0.02093 0.02107 0.02128 0.02135 0.02149 0.02331 0.02768 0.03659 0.04473 0.04879 0.05261 0.05677 0.05993 0.06212 0.07538 0.08278 0.09151 0.11869 0.12278 0.13381 0.13459 0.14222 0.15262 0.15913 0.15999 0.16000 0.16000 0.16007 0.16026 0.16288 0.16686 0.17684 0.18464 0.18719 0.20135 0.21702 0.22003 0.22484 0.22924 0.23323 0.24432 0.24559 0.24967 0.25555 0.28492 0.30613 0.32622 0.33805 0.34199 0.34257 0.34508 0.35002 0.35172 0.35203 0.35291 0.35421 0.35650 0.35987 0.38376 0.38836 0.39533 0.40041 0.41336 0.41464 0.43740 0.44288 0.45418 0.45799 0.45830 0.45929 0.46520 0.47250 0.50038 0.50290 0.51288 0.52616 0.52898 0.54989 0.63501 1.83394 RFO step: Lambda=-1.79710623D-07. 1 2 3 0.00103793 0.00000125 0.00000000 0.00000121 0.00000008 0.00000008 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 R34 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 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 3.30140 3.29945 3.18204 2.98018 2.78578 1.87390 2.79615 1.88356 2.79074 1.87126 1.95757 2.64799 2.64085 1.92374 2.85488 2.94042 2.10203 2.74882 2.65152 2.91325 2.08348 2.72045 2.68643 2.66886 2.05694 2.08755 2.09182 2.65851 2.07093 2.66149 2.06993 2.69688 2.06958 2.06978 1.75351 1.83419 1.98340 1.81071 2.00574 2.04359 1.88977 1.89962 2.12077 1.97574 1.95736 1.91174 2.18692 2.18451 1.95079 1.83204 1.91764 1.98117 1.90482 1.87474 2.22976 2.18791 1.86552 1.93399 1.92994 1.83791 1.95284 1.88671 1.91846 1.86949 2.33764 2.07604 1.87153 2.27367 2.13798 1.90647 2.12520 2.25018 1.94559 1.80979 1.92468 1.91518 1.94789 1.91583 2.07359 2.11222 2.09737 2.04687 2.12554 2.11077 2.11548 2.08900 2.07870 2.11639 2.08468 2.08211 0.64669 -1.22890 2.79820 2.17900 -2.21000 0.04311 0.60097 -1.23255 2.82081 -0.89541 -3.05032 1.22195 0.62420 -1.55151 2.66018 1.49327 -2.73066 -0.68059 -0.00577 3.14023 3.13062 -0.00656 0.00803 3.09881 -3.12837 -0.03759 2.57067 -0.57447 -1.64440 1.49365 0.44591 -2.69923 1.39402 -2.72650 -0.61164 -0.74131 1.42136 -2.74697 -2.84865 -0.68599 1.42887 -3.14132 -0.00523 0.00329 3.13938 3.13763 0.05157 -0.00688 -3.09294 -1.19636 3.09209 0.96442 2.92190 0.92716 -1.20051 0.82551 -1.16923 2.98628 0.00146 3.13907 -3.13560 0.00201 -3.13356 0.00457 0.00202 3.14015 3.13343 -0.00928 -0.00317 3.13730 -0.00479 3.13961 3.14023 0.00145 0.00038 3.14111 -3.14011 0.00062 0.00365 -3.13708 -3.14074 0.00171 -0.00005 0.00009 -0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00008 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 0.00001 0.00000 0.00000 0.00003 0.00000 0.00006 0.00000 0.00002 0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00007 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00004 -0.00005 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 0.00001 0.00002 0.00005 0.00002 -0.00006 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 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 -0.00017 -0.00008 -0.00003 0.00019 0.00004 0.00003 0.00004 -0.00003 -0.00017 -0.00002 0.00023 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00002 -0.00003 0.00000 -0.00009 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00014 0.00024 -0.00001 0.00011 0.00003 -0.00019 -0.00001 0.00016 0.00008 0.00013 0.00027 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00005 0.00002 -0.00004 0.00002 0.00008 -0.00014 -0.00002 0.00000 -0.00002 0.00011 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00008 0.00014 -0.00005 -0.00005 -0.00003 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00073 0.00059 0.00067 -0.00069 -0.00045 -0.00060 -0.00059 -0.00055 -0.00054 0.00026 0.00025 0.00021 -0.00116 -0.00112 -0.00116 0.00005 0.00011 0.00008 0.00001 -0.00006 0.00000 -0.00008 0.00003 -0.00010 0.00005 -0.00008 0.00026 -0.00001 0.00025 -0.00002 0.00031 0.00004 0.00045 0.00033 0.00045 0.00044 0.00032 0.00043 0.00043 0.00030 0.00042 -0.00017 -0.00018 0.00006 0.00005 0.00017 0.00030 -0.00006 0.00008 -0.00004 -0.00023 -0.00007 -0.00004 -0.00022 -0.00007 -0.00008 -0.00027 -0.00011 -0.00005 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00005 0.00005 -0.00004 -0.00004 -0.00001 -0.00001 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3.29935 3.18192 2.98050 2.78587 1.87392 2.79607 1.88349 2.79028 1.87123 1.95770 2.64795 2.64089 1.92374 2.85489 2.94064 2.10200 2.74878 2.65152 2.91321 2.08348 2.72049 2.68644 2.66886 2.05693 2.08758 2.09186 2.65849 2.07093 2.66147 2.06993 2.69690 2.06957 2.06978 1.75371 1.83428 1.98328 1.81059 2.00590 2.04343 1.88976 1.89994 2.12137 1.97591 1.95750 1.91172 2.18694 2.18451 1.95070 1.83197 1.91756 1.98135 1.90483 1.87479 2.22983 2.18782 1.86553 1.93418 1.92982 1.83786 1.95282 1.88644 1.91871 1.86947 2.33766 2.07604 1.87155 2.27367 2.13796 1.90647 2.12526 2.25011 1.94579 1.81004 1.92472 1.91524 1.94749 1.91574 2.07360 2.11219 2.09739 2.04688 2.12555 2.11076 2.11548 2.08903 2.07867 2.11640 2.08469 2.08210 0.64746 -1.22810 2.79924 2.17485 -2.21403 0.03889 0.60015 -1.23357 2.81978 -0.89629 -3.05132 1.22096 0.62344 -1.55230 2.65917 1.49282 -2.73080 -0.68069 -0.00592 3.14016 3.13022 -0.00690 0.00819 3.09876 -3.12796 -0.03738 2.57136 -0.57414 -1.64374 1.49394 0.44675 -2.69875 1.39445 -2.72609 -0.61111 -0.74083 1.42182 -2.74639 -2.84833 -0.68569 1.42929 3.14156 -0.00560 0.00330 3.13932 3.13783 0.05199 -0.00699 -3.09283 -1.19600 3.09200 0.96468 2.92210 0.92692 -1.20041 0.82589 -1.16929 2.98657 0.00154 3.13908 -3.13546 0.00208 -3.13357 0.00463 0.00194 3.14014 3.13332 -0.00933 -0.00320 3.13733 -0.00474 3.13963 3.14022 0.00140 0.00037 3.14111 -3.14017 0.00057 0.00364 -3.13710 -3.14072 0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.008454 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.504242e-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 R34 1 1 1 1 2 2 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 4 5 6 7 9 28 11 29 15 32 33 13 14 25 10 11 20 12 14 15 21 13 16 17 24 22 23 18 26 19 27 19 30 31 1.747 1.746 1.6839 1.577 1.4742 0.9916 1.4797 0.9967 1.4768 0.9902 1.0359 1.4013 1.3975 1.018 1.5107 1.556 1.1123 1.4546 1.4031 1.5416 1.1025 1.4396 1.4216 1.4123 1.0885 1.1047 1.1069 1.4068 1.0959 1.4084 1.0954 1.4271 1.0952 1.0953 -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 = 0.0001|-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 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 4 4 4 5 5 6 9 11 1 1 1 13 13 14 2 2 2 10 10 11 9 9 12 3 3 3 9 9 15 10 10 13 8 8 12 8 8 10 4 4 4 11 11 22 12 12 18 13 13 19 16 16 19 17 17 18 1 1 1 1 1 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 28 29 15 32 33 14 25 25 10 11 20 11 20 20 12 14 14 9 15 21 15 21 21 13 16 16 12 17 17 10 24 24 11 22 23 22 23 23 18 26 26 19 27 27 19 30 30 18 31 31 100.4689 105.0916 113.6404 103.746 114.9202 117.0893 108.2756 108.8404 121.5112 113.2016 112.1483 109.5345 125.3014 125.1634 111.772 104.9681 109.8727 113.5124 109.1382 107.4146 127.7557 125.3579 106.8862 110.8094 110.5774 105.3045 111.8894 108.1002 109.9197 107.1136 133.9372 118.9485 107.231 130.2715 122.497 109.2329 121.765 128.9257 111.4743 103.6934 110.2762 109.7317 111.606 109.7691 118.8081 121.0214 120.1702 117.2771 121.7847 120.9382 121.2082 119.6909 119.1007 121.2604 119.4433 119.2962 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 5 6 7 4 6 7 4 5 7 28 28 28 29 29 29 1 1 1 14 14 25 25 13 13 25 25 2 2 11 11 20 20 2 2 2 10 10 10 20 20 20 9 9 14 14 9 9 12 12 3 3 3 9 9 9 21 21 21 10 10 16 16 10 10 13 13 8 8 12 12 12 12 26 26 13 13 27 27 16 16 30 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 15 15 15 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 15 15 32 32 32 33 33 33 10 11 20 9 15 21 11 22 23 12 17 12 17 10 24 10 24 12 14 12 14 12 14 3 15 21 3 15 21 3 15 21 13 16 13 16 8 24 8 24 4 22 23 4 22 23 4 22 23 8 17 8 17 18 26 18 26 19 27 19 27 19 30 19 30 18 31 18 31 17 31 17 37.0526 -70.411 160.3252 124.8477 -126.6237 2.47 34.4331 -70.6197 161.6206 -51.303 -174.7704 70.0126 35.7642 -88.895 152.4171 85.5579 -156.4554 -38.9949 -0.3305 179.922 179.3715 -0.376 0.4598 177.5486 -179.2426 -2.1538 147.2883 -32.9145 -94.2174 85.5798 25.5485 -154.6543 79.8716 -156.2169 -35.0445 -42.4738 81.4378 -157.3899 -163.2157 -39.3042 81.8682 180.0156 -0.2998 0.1885 179.8731 179.7731 2.955 -0.3945 -177.2126 -68.5462 177.1639 55.2571 167.4123 53.1223 -68.7844 47.2981 -66.9919 171.1014 0.0838 179.8554 -179.6567 0.1149 -179.5398 0.2621 0.1157 179.9176 179.5323 -0.5317 -0.1817 179.7542 -0.2744 179.8866 179.922 0.0831 0.0216 179.9721 -179.9149 0.0356 0.2089 -179.7417 -179.9512 -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 = -0.0001|-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|-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 0 273.0945609999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.329448 0.000000 4.312534 2.843473 0.000000 1.615547 4.818142 2.796207 0.000000 1.617147 6.580635 5.182502 2.543872 0.000000 1.617207 6.612382 4.549278 2.524267 2.536356 0.000000 1.500631 7.434196 5.178624 2.630524 2.634867 2.630076 0.000000 6.930133 4.235641 4.490528 6.009836 7.311881 6.175995 8.233093 0.000000 5.174850 1.445418 2.431692 3.799135 5.340047 5.338373 6.419853 3.651389 0.000000 5.562334 2.436127 3.030209 4.407984 5.779627 5.282830 6.903216 2.219709 1.477022 0.000000 3.925219 2.421748 1.429275 2.398909 4.365479 4.344060 5.021578 4.542997 1.554503 2.572466 0.000000 5.611980 3.729143 4.140361 4.803624 5.586881 5.085384 7.060835 2.231075 2.590537 1.423131 3.509765 0.000000 6.507011 4.623969 4.895896 5.796928 6.633188 5.694143 7.911663 1.376793 3.703497 2.267500 4.595278 1.396501 0.000000 6.424105 2.945486 3.360738 5.259880 6.871725 5.960923 7.674106 1.369065 2.539168 1.375762 3.459458 2.260453 2.251603 0.000000 2.611169 3.797549 2.408298 1.424398 2.971506 2.957815 3.923825 4.835975 2.567504 3.086931 1.526199 3.437873 4.537015 4.100589 0.000000 5.393228 4.559082 4.949848 4.869545 4.984524 4.933078 6.892752 3.557670 3.289368 2.608650 4.016672 1.409014 2.414465 3.655189 3.544330 0.000000 7.152031 5.971909 6.169271 6.708269 7.139938 6.145924 8.565265 2.518382 4.988488 3.611911 5.814271 2.453191 1.399451 3.621611 5.505509 2.830505 0.000000 6.134316 5.906155 6.197869 5.904566 5.614173 5.426664 7.615854 4.121595 4.667769 3.812653 5.348767 2.422446 2.763943 4.612612 4.696212 1.399575 2.429910 0.000000 6.962831 6.494755 6.712870 6.732574 6.661750 6.004545 8.409279 3.723009 5.356526 4.194143 6.106413 2.800357 2.392025 4.597198 5.547674 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74215 1.22747 0.95177 1.02960 1.03321 0.08714 1.83480 1.83092 1.83025 0.16366 0.16543 0.16577 0.62283 0.57153 0.56476 0.17488 0.33324 0.26312 1.13231 0.85947 0.94413 0.91579 1.10666 1.04436 1.30433 0.29294 0.32529 0.48566 1.13230 0.85948 0.94661 0.90194 1.29040 1.19673 0.97468 0.47415 0.41604 0.20082 1.13225 0.85947 0.92732 0.95257 1.05237 1.12162 1.30473 0.26327 0.38806 0.49083 1.13215 0.85969 0.92117 0.93440 1.26633 1.09709 1.15215 0.52290 0.36948 0.43742 1.13215 0.85969 0.92148 0.93418 1.21132 1.08940 1.21462 0.50792 0.36091 0.46206 1.13259 0.85911 0.96162 0.97876 1.01243 1.17917 1.18797 0.33025 0.47242 0.47392 1.15907 0.83115 0.82897 0.70161 1.08594 1.00305 1.06197 0.30379 0.12959 0.26674 1.17432 0.81398 0.73358 0.61862 0.89866 0.74573 0.94899 0.09024 0.04112 0.16355 1.17419 0.81387 0.74265 0.35328 0.88041 0.90354 0.88518 0.06488 -0.07573 -0.00032 1.17440 0.81398 0.74482 0.55214 0.90697 0.87340 0.78680 0.11433 0.09696 0.05128 1.17422 0.81376 0.75066 0.42970 0.86239 0.91919 0.88834 0.06420 -0.03811 0.00762 1.17425 0.81388 0.76152 0.26728 0.89327 0.88036 0.85953 0.08859 -0.05404 0.08698 1.17431 0.81406 0.75188 0.52632 0.82940 0.90686 0.88510 0.17159 0.19921 0.17377 1.17430 0.81413 0.74522 0.62065 0.70989 0.95335 0.97088 0.00677 0.11604 0.21295 1.17433 0.81400 0.74975 0.53963 0.85362 0.90615 0.87326 0.21418 0.09116 0.19960 1.17430 0.81413 0.74642 0.52396 0.86051 0.90071 0.88693 0.21263 0.05563 0.18866 1.17435 0.81412 0.75245 0.51245 0.84129 0.91649 0.87444 0.12423 0.11172 0.14703 1.17437 0.81414 0.75439 0.51252 0.84414 0.92285 0.86084 0.14424 0.12411 0.06567 0.52349 0.27938 0.51503 0.22116 0.51846 0.25250 0.51810 0.22067 0.51364 0.18545 0.49716 0.19218 0.52111 0.24484 0.51965 0.24595 0.49892 0.16210 0.49899 0.16261 0.52002 0.24979 0.51975 0.24946 0.46572 0.12527 0.46583 0.12554 -6.4557 5.8707 -0.0746 8.7262 -131.7767 -112.1431 -107.5167 22.9029 16.1655 -0.4321 -14.6312 5.0024 9.6288 22.9029 16.1655 -0.4321 -285.0924 91.1083 -11.8265 -10.4081 37.2772 -0.9949 -50.9394 -12.3119 5.3957 -3.5522 -6097.2766 -2144.8291 -625.6799 79.5357 399.5052 145.9325 1.6582 46.5698 8.2361 -921.2011 -888.5028 -404.0608 3.7561 6.6547 37.9753 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 0 273.0945609999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.926076 0.000000 3.337514 3.051556 0.000000 1.747027 4.818722 3.031014 0.000000 1.745993 6.227208 3.611532 2.684975 0.000000 1.683863 5.452437 2.578538 2.723847 2.698349 0.000000 1.577044 7.333599 4.850056 2.783661 2.802850 2.782265 0.000000 6.823488 4.294291 4.222236 6.466607 6.017458 6.379303 8.383651 0.000000 5.009462 1.474173 2.499282 3.864515 5.055739 4.849486 6.464204 3.742391 0.000000 5.478584 2.471362 2.865566 4.664568 5.060417 5.263442 7.021996 2.283317 1.510737 0.000000 3.559938 2.404004 1.479660 2.494882 3.934240 3.398655 4.988309 4.563511 1.556004 2.564975 0.000000 5.899372 3.812884 3.919890 5.142082 5.098260 5.989157 7.385363 2.287154 2.662574 1.454610 3.568360 0.000000 6.725220 4.713484 4.619670 6.253385 5.722613 6.630210 8.232295 1.401256 3.803239 2.328252 4.655711 1.439598 0.000000 6.114054 2.964354 3.150139 5.601924 5.646154 5.557475 7.690592 1.397479 2.589287 1.403124 3.428933 2.295724 2.286050 0.000000 2.816021 3.756404 2.483844 1.476794 3.020986 3.406094 4.126539 5.225826 2.566391 3.293485 1.541626 3.731010 4.933682 4.381842 0.000000 6.069651 4.670792 4.775180 5.167480 5.178806 6.532034 7.410253 3.624103 3.370366 2.646980 4.130220 1.421599 2.464655 3.703226 3.794397 0.000000 7.591247 6.079035 5.877043 7.212039 6.354067 7.656084 9.017908 2.552760 5.100930 3.682587 5.900850 2.500332 1.412298 3.670241 5.937411 2.886935 0.000000 6.997310 6.019463 5.976622 6.269588 5.847435 7.553439 8.257330 4.176302 4.754617 3.855377 5.468032 2.434656 2.796447 4.657506 5.000719 1.406824 2.471101 0.000000 7.695191 6.612186 6.443033 7.197524 6.392994 8.057177 9.011774 3.764202 5.463784 4.254807 6.218765 2.831443 2.408596 4.644538 5.941919 2.469098 1.408398 1.427129 0.000000 5.368918 2.127283 3.417698 3.974707 5.398400 5.514304 6.716446 4.398601 1.112345 2.149770 2.166671 2.810218 4.149364 3.436474 2.625399 3.057019 5.290269 4.449013 5.386085 0.000000 3.834011 2.424423 2.065470 2.659352 4.617411 3.567204 5.076501 5.478273 2.168569 3.457441 1.102530 4.565487 5.669386 4.229445 2.179532 5.085584 6.947748 6.455414 7.262510 2.624768 0.000000 3.651194 3.915295 3.435836 2.042948 3.880445 4.414642 4.738534 5.753032 2.754528 3.654843 2.178731 3.950525 5.303765 4.922822 1.104685 3.711360 6.237279 4.922308 6.053396 2.351993 2.560905 0.000000 2.930006 4.276956 2.729568 2.130552 2.463316 3.607518 4.297492 4.717977 2.909617 3.106659 2.204238 3.178949 4.259119 4.141488 1.106941 3.165073 5.114630 4.213435 5.071538 3.013975 3.105889 1.809099 0.000000 6.395965 2.865319 3.173700 5.960904 6.143452 5.574082 7.953227 2.176996 2.986692 2.252282 3.674573 3.362561 3.315329 1.088485 4.882940 4.751377 4.655597 5.743772 5.704914 3.969960 4.265284 5.485710 4.811176 0.000000 7.532359 5.064582 4.911567 7.324155 6.683575 6.955060 9.080539 1.018000 4.671960 3.261186 5.433960 3.271447 2.156038 2.151253 6.149683 4.552219 2.912936 4.932410 4.275333 5.380246 6.311355 6.733279 5.621663 2.558686 0.000000 5.782163 4.539698 4.783059 4.643974 5.109800 6.415072 7.026126 4.484344 3.206924 2.997646 3.849806 2.197200 3.469075 4.278243 3.307101 1.095890 3.982697 2.174805 3.460420 2.594130 4.678779 2.944637 2.884261 5.239949 5.462839 0.000000 8.359601 6.864558 6.587485 8.123540 7.061931 8.309968 9.782817 2.898346 5.998722 4.521531 6.779190 3.497804 2.196376 4.217105 6.895192 3.982278 1.095360 3.466812 2.183952 6.281392 7.821882 7.267287 6.054028 5.074690 2.870652 5.078004 0.000000 6.821366 0.991624 3.880196 5.697352 6.979611 6.365531 8.256344 4.138814 2.018249 2.589290 3.278475 3.799275 4.573884 2.936540 4.523803 4.686522 5.893033 5.953927 6.462702 2.446887 3.394993 4.583589 4.924422 2.857673 4.857814 4.653060 6.633123 0.000000 3.888732 3.191924 0.996736 3.692780 3.717610 3.194144 5.450912 3.294972 2.514281 2.315159 2.033573 3.271610 3.755904 2.363369 2.900312 4.293187 5.005184 5.395300 5.689743 3.490238 2.859691 3.828985 2.795532 2.522485 3.956877 4.520311 5.653507 3.832051 0.000000 7.412513 6.799218 6.769584 6.628343 6.259863 8.167178 8.538826 5.270541 5.501247 4.790495 6.134023 3.430258 3.891373 5.700221 5.455903 2.169068 3.450899 1.095173 2.180912 5.028228 7.068910 5.217316 4.694978 6.781007 6.022727 2.500051 4.356168 6.754266 6.277533 0.000000 8.535295 7.701318 7.479056 8.109829 7.130436 8.967990 9.780928 4.695553 6.551795 5.348420 7.276899 3.926484 3.407205 5.680726 6.911129 3.450480 2.167898 2.183133 1.095280 6.433805 8.325440 6.994298 5.996961 6.722319 5.067933 4.349761 2.509976 7.527200 6.715384 2.495712 0.000000 2.321923 7.197619 4.595874 3.403887 0.990226 3.422316 2.848911 6.768734 5.989321 5.938471 4.896941 5.825023 6.379100 6.519650 3.867148 5.764095 6.844868 6.256181 6.771272 6.262059 5.557133 4.608045 3.263510 7.054935 7.394985 5.697682 7.507601 7.935357 4.668637 6.553215 7.393118 0.000000 2.285545 4.494369 1.575175 2.737386 2.985550 1.035901 3.639652 5.502772 3.957651 4.353462 2.597009 5.212326 5.848296 4.591830 2.978855 5.897847 6.971927 6.994079 7.465560 4.730312 2.851724 4.024380 3.217767 4.565196 6.094869 5.837862 7.632095 5.385699 2.243417 7.693098 8.430834 3.871967 0.000000 0.5353281 0.1975887 0.1718676 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= 223 223 223 223 223 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 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 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= 10731 NPrTT= 54396 LenC2= 9427 LenP2D= 30224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.42D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1273.05093202680 -1272.97965093249 0.071281094316 -1273.42837855033 -0.448727617847 -1273.52653966628 -0.098161115944 -1273.63287955476 -0.106339888481 -1273.63743050116 -0.004550946403 -1273.63893690727 -0.001506406108 -1273.63912726349 -0.000190356217 -1273.63915843940 -0.000031175919 -1273.63942313415 -0.000264694741 -1273.63942246905 0.000000665095 -1273.63942370241 -0.000001233356 -1273.63942377402 -0.000000071616 -1273.63942381027 -0.000000036244 -1273.63942381176 -0.000000001497 -1273.63942381183 -0.000000000067 -1273.63942381186 -0.000000000025 -1273.63942381191 -0.000000000054 -1273.63942381 18 1.270166152584e+03 -6.291887217331e+03 2.099988994364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53987780e+00 2.30969185e+00 -2.93423673e-02 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 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006039616 -0.013797664 -0.003748985 0.013787697 -0.018884786 -0.011608350 0.013374654 -0.022338797 -0.007833009 0.004326707 -0.032252924 0.002292242 -0.011933935 0.025115131 0.055605982 -0.039945258 0.028837484 -0.037990080 0.080266755 -0.005863467 -0.024254338 -0.020729307 0.003701792 -0.022674063 0.011441116 0.008046043 0.026158764 0.015789088 -0.013384138 0.006435735 -0.006133498 -0.000882588 -0.004694128 0.013223232 0.007444894 0.019585664 -0.017635205 0.014573369 -0.014380968 0.002025786 -0.015905610 -0.008795293 -0.029011357 -0.005473540 0.013775133 0.004153608 0.002214162 0.006334540 -0.004713823 0.002450018 -0.004223484 0.014077059 -0.003815292 0.015488887 -0.014416443 0.008304409 -0.013321628 0.003180473 0.013213210 0.009032135 0.000846446 -0.003297240 0.003452340 -0.002479142 0.005477987 0.007775387 -0.009506985 0.004540204 -0.003112988 0.002840286 -0.005362081 0.001975226 -0.004299191 -0.000426498 -0.004706312 0.004651975 -0.001532644 0.004820549 -0.005091390 0.001823770 -0.005183187 -0.014768466 -0.002525362 0.005355794 -0.008735383 0.008649693 -0.014493469 0.001437920 0.004124744 0.003947037 -0.002769860 0.005229817 -0.000752359 0.002110247 0.000901775 0.005059112 -0.001403420 0.001094129 -0.005321885 0.080266755 0.015919221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1273.70107545605 -1273.70111856760 -0.000043111548 -1273.70111596481 0.000002602796 -1273.70108455330 0.000031411512 -1273.70108499975 -0.000000446457 -1273.70108488098 0.000000118776 -1273.70108512200 -0.000000241019 -1273.70108515753 -0.000000035532 -1273.70108515819 -0.000000000660 -1273.70108515828 -0.000000000091 -1273.70108515832 -0.000000000041 -1273.70108516 11 1.268355133788e+03 -6.253556063816e+03 2.081710264043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V -76.514213 -18.802538 -18.790654 -18.790182 -18.783230 -18.768423 -18.740905 -14.075613 -9.991435 -9.981804 -9.969672 -9.967788 -9.966878 -9.936210 -9.934881 -9.930983 -9.927610 -9.925312 -9.921445 -6.482719 -4.699177 -4.698981 -4.698575 -0.984771 -0.968314 -0.949780 -0.929566 -0.928522 -0.918214 -0.875175 -0.789901 -0.757580 -0.721268 -0.694981 -0.682637 -0.647248 -0.599527 -0.589562 -0.566513 -0.562184 -0.539272 -0.515748 -0.496115 -0.490870 -0.472361 -0.469157 -0.461037 -0.450567 -0.441446 -0.422578 -0.411412 -0.409949 -0.402140 -0.396526 -0.380699 -0.377464 -0.371727 -0.355851 -0.340139 -0.330015 -0.327019 -0.323446 -0.317693 -0.308084 -0.298732 -0.286809 -0.279943 -0.273100 -0.260017 -0.247067 -0.245811 -0.236439 -0.232862 -0.229598 -0.212434 -0.075376 -0.052490 -0.038431 -0.019751 0.013586 0.021760 0.023497 0.034983 0.047777 0.067233 0.072632 0.076079 0.083843 0.088187 0.092618 0.096809 0.102226 0.106759 0.116637 0.124242 0.130795 0.136510 0.145968 0.150334 0.164339 0.177721 0.182582 0.192074 0.198897 0.203731 0.214339 0.232513 0.239993 0.254789 0.261805 0.262761 0.287716 0.297284 0.303914 0.312012 0.319712 0.322185 0.327322 0.332773 0.340171 0.341241 0.350428 0.359266 0.362192 0.372787 0.382363 0.386079 0.388647 0.398205 0.407129 0.418037 0.423644 0.432852 0.442426 0.448407 0.454705 0.469277 0.475385 0.488454 0.507283 0.519058 0.531152 0.545616 0.558486 0.563911 0.584178 0.596737 0.607983 0.617166 0.626699 0.644562 0.648768 0.664647 0.677669 0.682749 0.697413 0.708900 0.736213 0.747973 0.761003 0.783216 0.796970 0.802622 0.807626 0.819114 0.834320 0.847105 0.849350 0.884142 0.892215 0.896135 0.902526 0.929679 0.931792 0.951392 0.957357 0.967412 0.980872 1.011458 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222 223 224 225 226 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74226 1.22732 0.95374 1.02830 1.04368 0.22541 1.83140 1.82905 1.82804 0.16438 0.16581 0.16616 0.58242 0.54402 0.53261 0.15793 0.28966 0.30930 1.13237 0.85941 0.94698 0.92695 1.08643 1.00631 1.33880 0.30308 0.30819 0.52223 1.13224 0.85963 0.92996 0.92144 1.14670 1.30626 1.01355 0.41700 0.50621 0.29318 1.13244 0.85936 0.94020 0.94158 0.99791 1.26247 1.13653 0.29359 0.49984 0.43454 1.13237 0.85953 0.93562 0.94960 1.13755 0.99314 1.30466 0.50788 0.29463 0.58210 1.13237 0.85944 0.93799 0.95691 1.17052 1.14632 1.12192 0.45002 0.43870 0.46755 1.13275 0.85900 0.97219 0.99973 0.95487 1.16584 1.18733 0.34635 0.49341 0.49384 1.15912 0.83116 0.82627 0.72893 1.07630 1.02188 1.02410 0.30815 0.20809 0.21658 1.17440 0.81398 0.73234 0.65276 0.88945 0.72610 0.94550 0.07683 0.02398 0.17644 1.17427 0.81394 0.73795 0.41683 0.86484 0.88512 0.87690 0.08080 -0.01873 -0.05426 1.17448 0.81398 0.74749 0.55651 0.90848 0.94505 0.68319 0.09729 0.13080 0.01218 1.17430 0.81382 0.74705 0.48753 0.84250 0.88220 0.90172 0.08069 -0.00640 -0.05694 1.17433 0.81394 0.76048 0.31537 0.88624 0.87282 0.83318 0.07925 -0.01442 0.04086 1.17435 0.81413 0.74995 0.53704 0.81053 0.87254 0.91376 0.17828 0.21948 0.16062 1.17441 0.81416 0.74315 0.63307 0.69189 0.93855 0.95782 0.05562 0.11780 0.18673 1.17436 0.81402 0.74960 0.55633 0.84475 0.87532 0.89777 0.20264 0.12833 0.15271 1.17433 0.81415 0.74702 0.53388 0.84763 0.87093 0.91274 0.19711 0.09386 0.15010 1.17440 0.81415 0.75316 0.52955 0.82542 0.87895 0.90240 0.12167 0.12097 0.13559 1.17442 0.81417 0.75537 0.53031 0.83326 0.88809 0.87851 0.17388 0.15363 0.00649 0.51413 0.27349 0.50885 0.20931 0.51168 0.27253 0.50787 0.23178 0.50956 0.17691 0.49127 0.19024 0.51564 0.25461 0.51387 0.25021 0.48698 0.16834 0.46756 0.14542 0.51526 0.25519 0.51511 0.25459 0.46805 0.13497 0.42956 0.13216 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 P O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H 1.378510 -0.430742 -0.526165 -0.498452 -0.697070 -0.681743 -0.605322 -0.400573 -0.211770 0.222334 -0.069444 0.133525 0.237936 -0.430682 -0.313209 -0.395838 -0.341739 -0.256267 -0.208129 0.212375 0.281842 0.215791 0.260342 0.313525 0.318483 0.229748 0.235920 0.344680 0.387020 0.229550 0.230302 0.396987 0.438276 0.00000 -4.49118754e+00 2.65876997e-01 -2.54737936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4155 0.6758 -0.6475 11.4538 -156.8375 -112.0148 -108.7756 1.2941 11.4695 0.1474 -30.9615 13.8612 17.1003 1.2941 11.4695 0.1474 -423.2847 3.9190 -8.5950 -58.6806 -20.6846 -32.8911 -88.1204 -15.9334 4.1176 -13.6459 -7311.6365 -1648.9411 -771.9328 -142.9282 231.3836 216.7780 -63.1018 164.7790 -39.8731 -1085.2213 -1098.5036 -403.5100 -70.0967 -13.5576 43.6630 0 -1273.7010852 9.231E-9 3.188E-5 -23.0191356,10.3054447,12.7136909,0.9621622,8.5273126,0.1096148 C01 [X(C11H14N1O6P1)] -4.4911875 0.265877 -0.2547379 @ 0.000036173 -0.000060957 0.000025637 -0.000008119 -0.000012456 -0.000030408 0.000007995 0.000068704 0.000067696 -0.000056648 0.000052146 -0.000061490 -0.000028317 0.000076318 -0.000074464 -0.000089057 0.000000808 0.000075038 0.000029120 -0.000004364 0.000001572 0.000000338 0.000013738 0.000000235 -0.000022683 0.000046085 0.000033692 -0.000007731 -0.000016226 0.000004628 0.000059114 0.000034434 -0.000090685 -0.000007050 -0.000015506 0.000007041 0.000024271 -0.000001102 -0.000020018 -0.000016411 -0.000013603 0.000005253 0.000117992 -0.000051952 0.000045123 -0.000015495 -0.000005117 0.000008697 0.000002068 0.000004204 -0.000003740 0.000002577 -0.000004170 -0.000002529 -0.000006851 -0.000008442 -0.000004038 -0.000000681 -0.000006838 -0.000005666 -0.000030162 -0.000027219 0.000024195 -0.000003104 0.000006329 0.000009626 -0.000021956 -0.000018649 -0.000016518 0.000003946 -0.000001827 -0.000007010 -0.000012465 -0.000012907 0.000006763 0.000000561 -0.000000656 -0.000002364 -0.000004598 -0.000005786 -0.000000278 0.000011742 -0.000005328 0.000012263 0.000024076 -0.000023175 -0.000024853 -0.000003687 -0.000002422 -0.000001002 -0.000005077 -0.000004941 -0.000001866 -0.000020182 0.000008480 0.000035800 0.000040300 -0.000007601 -0.000016330 273.0945609999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000000799 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0945609999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24542.inp" -scrdir="/scratch/" chk=000000799-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000799 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 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000067 0.188937 0.029846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.103366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.7896201651 226 524 226 75 75 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 0 273.0945609999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.926076 0.000000 3.337514 3.051556 0.000000 1.747027 4.818722 3.031015 0.000000 1.745993 6.227208 3.611532 2.684974 0.000000 1.683862 5.452437 2.578538 2.723846 2.698349 0.000000 1.577043 7.333599 4.850056 2.783661 2.802850 2.782264 0.000000 6.823488 4.294291 4.222235 6.466607 6.017458 6.379302 8.383650 0.000000 5.009463 1.474174 2.499282 3.864515 5.055739 4.849487 6.464204 3.742390 0.000000 5.478584 2.471361 2.865565 4.664568 5.060416 5.263442 7.021996 2.283317 1.510736 0.000000 3.559939 2.404004 1.479661 2.494882 3.934240 3.398655 4.988309 4.563510 1.556004 2.564975 0.000000 5.899372 3.812884 3.919890 5.142082 5.098260 5.989157 7.385363 2.287153 2.662574 1.454611 3.568360 0.000000 6.725221 4.713484 4.619670 6.253386 5.722613 6.630210 8.232295 1.401255 3.803238 2.328252 4.655711 1.439598 0.000000 6.114054 2.964354 3.150139 5.601924 5.646153 5.557474 7.690592 1.397479 2.589287 1.403124 3.428932 2.295724 2.286050 0.000000 2.816022 3.756403 2.483844 1.476794 3.020985 3.406094 4.126538 5.225825 2.566391 3.293485 1.541626 3.731010 4.933682 4.381842 0.000000 6.069652 4.670793 4.775180 5.167480 5.178806 6.532035 7.410252 3.624102 3.370366 2.646981 4.130220 1.421600 2.464656 3.703227 3.794397 0.000000 7.591247 6.079035 5.877043 7.212038 6.354067 7.656084 9.017907 2.552760 5.100930 3.682587 5.900850 2.500332 1.412298 3.670242 5.937411 2.886935 0.000000 6.997311 6.019463 5.976622 6.269587 5.847435 7.553439 8.257330 4.176302 4.754617 3.855378 5.468032 2.434657 2.796448 4.657507 5.000719 1.406823 2.471101 0.000000 7.695191 6.612186 6.443032 7.197524 6.392994 8.057177 9.011773 3.764202 5.463783 4.254807 6.218765 2.831443 2.408596 4.644538 5.941919 2.469097 1.408398 1.427129 0.000000 5.368918 2.127283 3.417698 3.974707 5.398399 5.514303 6.716446 4.398601 1.112344 2.149769 2.166671 2.810218 4.149364 3.436474 2.625398 3.057020 5.290269 4.449014 5.386084 0.000000 3.834012 2.424423 2.065471 2.659353 4.617411 3.567205 5.076501 5.478273 2.168570 3.457441 1.102531 4.565488 5.669387 4.229445 2.179532 5.085584 6.947748 6.455415 7.262510 2.624768 0.000000 3.651195 3.915296 3.435837 2.042948 3.880445 4.414642 4.738533 5.753032 2.754528 3.654843 2.178731 3.950525 5.303766 4.922823 1.104685 3.711360 6.237280 4.922308 6.053396 2.351993 2.560905 0.000000 2.930007 4.276955 2.729568 2.130552 2.463316 3.607518 4.297492 4.717975 2.909616 3.106659 2.204238 3.178948 4.259119 4.141487 1.106941 3.165073 5.114629 4.213435 5.071537 3.013974 3.105889 1.809099 0.000000 6.395965 2.865319 3.173699 5.960904 6.143452 5.574082 7.953227 2.176996 2.986693 2.252282 3.674573 3.362562 3.315329 1.088485 4.882940 4.751378 4.655597 5.743773 5.704915 3.969960 4.265284 5.485711 4.811175 0.000000 7.532359 5.064581 4.911566 7.324155 6.683574 6.955060 9.080538 1.018000 4.671960 3.261186 5.433960 3.271447 2.156038 2.151252 6.149682 4.552219 2.912936 4.932410 4.275333 5.380246 6.311355 6.733279 5.621662 2.558686 0.000000 5.782163 4.539698 4.783059 4.643974 5.109799 6.415072 7.026126 4.484343 3.206923 2.997645 3.849806 2.197200 3.469075 4.278243 3.307101 1.095889 3.982697 2.174804 3.460419 2.594130 4.678780 2.944637 2.884261 5.239949 5.462838 0.000000 8.359601 6.864558 6.587484 8.123540 7.061931 8.309968 9.782816 2.898346 5.998722 4.521532 6.779190 3.497804 2.196376 4.217105 6.895192 3.982278 1.095360 3.466813 2.183952 6.281392 7.821882 7.267288 6.054027 5.074690 2.870652 5.078004 0.000000 6.821366 0.991625 3.880195 5.697352 6.979611 6.365531 8.256344 4.138813 2.018249 2.589290 3.278474 3.799274 4.573884 2.936540 4.523802 4.686522 5.893033 5.953926 6.462701 2.446887 3.394993 4.583589 4.924421 2.857672 4.857813 4.653060 6.633122 0.000000 3.888731 3.191924 0.996735 3.692780 3.717609 3.194143 5.450911 3.294972 2.514281 2.315160 2.033573 3.271610 3.755904 2.363369 2.900311 4.293187 5.005184 5.395300 5.689743 3.490238 2.859691 3.828985 2.795531 2.522486 3.956877 4.520311 5.653507 3.832051 0.000000 7.412514 6.799218 6.769584 6.628343 6.259863 8.167178 8.538826 5.270540 5.501246 4.790495 6.134023 3.430258 3.891373 5.700221 5.455903 2.169067 3.450899 1.095172 2.180911 5.028228 7.068910 5.217317 4.694978 6.781007 6.022726 2.500051 4.356168 6.754265 6.277533 0.000000 8.535296 7.701318 7.479056 8.109829 7.130436 8.967991 9.780928 4.695553 6.551794 5.348420 7.276899 3.926484 3.407205 5.680727 6.911130 3.450479 2.167898 2.183133 1.095280 6.433805 8.325441 6.994298 5.996961 6.722319 5.067933 4.349761 2.509976 7.527200 6.715384 2.495712 0.000000 2.321924 7.197619 4.595874 3.403886 0.990227 3.422316 2.848910 6.768734 5.989321 5.938472 4.896941 5.825024 6.379101 6.519651 3.867149 5.764096 6.844868 6.256181 6.771272 6.262059 5.557134 4.608045 3.263511 7.054935 7.394985 5.697682 7.507601 7.935357 4.668637 6.553216 7.393119 0.000000 2.285545 4.494368 1.575175 2.737385 2.985550 1.035901 3.639651 5.502771 3.957651 4.353462 2.597009 5.212325 5.848296 4.591829 2.978854 5.897847 6.971926 6.994079 7.465559 4.730311 2.851724 4.024380 3.217767 4.565196 6.094869 5.837861 7.632095 5.385699 2.243417 7.693098 8.430834 3.871967 0.000000 C11H14NO6P 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 0 273.0945609999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,10,13,11,9,8,3,2,5,6,7,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1,19.4/rA:33P4OOOOOO1NCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s2;s9;s3s9;s10;s8s12;s8s10;s4s11;s12;s13;s16;s17s18;s9;s11;s15;s15;s14;s8;s16;s17;s2;s3;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5353281 0.1975887 0.1718676 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= 10731 NPrTT= 54396 LenC2= 9427 LenP2D= 30224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.42D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 220 220 220 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1273.13927424162 -1272.90307960580 0.236194635824 -1273.35493011956 -0.451850513765 -1271.91511045382 1.439819665746 -1273.62150522730 -1.706394773479 -1273.69318962014 -0.071684392846 -1273.70003079257 -0.006841172426 -1273.70115442966 -0.001123637093 -1273.70135378192 -0.000199352257 -1273.70136998364 -0.000016201725 -1273.70137299874 -0.000003015096 -1273.70106372082 0.000309277915 -1273.70106366654 0.000000054285 -1273.70106425822 -0.000000591685 -1273.70106469021 -0.000000431985 -1273.70106471094 -0.000000020729 -1273.70106471272 -0.000000001786 -1273.70106471304 -0.000000000318 -1273.70106471306 -0.000000000015 -1273.70106471 19 1.268355325013e+03 -6.253556353959e+03 2.081710344067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858022. 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= 25651 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= 1.13D-14 1.00D-09 XBig12= 2.90D+02 7.89D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 8.23D+01 1.72D+00. 99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.93D-01 8.54D-02. 99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.37D-04 1.17D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.59D-08 2.36D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.48D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.03D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.707 -23.120 172.968 -12.654 -16.259 143.074 298.212 -55.037 329.403 -43.847 -58.537 307.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2562S 2017-04-13T02:53:49.000+02:00 -76.51422 -18.80253 -18.79065 -18.79019 -18.78322 -18.76843 -18.74091 -14.07562 -9.99143 -9.98180 -9.96967 -9.96779 -9.96687 -9.93622 -9.93487 -9.93098 -9.92761 -9.92531 -9.92143 -6.48272 -4.69918 -4.69899 -4.69858 -0.98477 -0.96831 -0.94978 -0.92957 -0.92852 -0.91822 -0.87518 -0.78989 -0.75758 -0.72127 -0.69499 -0.68264 -0.64725 -0.59952 -0.58956 -0.56651 -0.56218 -0.53927 -0.51574 -0.49611 -0.49087 -0.47236 -0.46915 -0.46104 -0.45056 -0.44144 -0.42257 -0.41141 -0.40995 -0.40214 -0.39653 -0.38070 -0.37747 -0.37173 -0.35585 -0.34014 -0.33001 -0.32702 -0.32345 -0.31769 -0.30808 -0.29873 -0.28681 -0.27995 -0.27310 -0.26002 -0.24706 -0.24581 -0.23644 -0.23286 -0.22960 -0.21244 -0.07537 -0.05249 -0.03844 -0.01975 0.01359 0.02176 0.02350 0.03499 0.04778 0.06724 0.07261 0.07608 0.08385 0.08819 0.09261 0.09681 0.10223 0.10676 0.11663 0.12424 0.13080 0.13651 0.14596 0.15032 0.16434 0.17772 0.18259 0.19207 0.19889 0.20373 0.21434 0.23252 0.23999 0.25479 0.26182 0.26277 0.28772 0.29730 0.30391 0.31201 0.31973 0.32219 0.32734 0.33278 0.34019 0.34123 0.35044 0.35928 0.36217 0.37278 0.38243 0.38606 0.38871 0.39825 0.40713 0.41803 0.42364 0.43285 0.44244 0.44841 0.45468 0.46927 0.47535 0.48844 0.50728 0.51907 0.53123 0.54560 0.55845 0.56393 0.58416 0.59674 0.60801 0.61716 0.62669 0.64455 0.64877 0.66465 0.67767 0.68276 0.69740 0.70887 0.73622 0.74798 0.76101 0.78321 0.79695 0.80263 0.80762 0.81911 0.83433 0.84710 0.84936 0.88415 0.89222 0.89613 0.90253 0.92969 0.93179 0.95139 0.95735 0.96741 0.98087 1.01145 1.04036 1.05105 1.06540 1.07938 1.10606 1.11249 1.12363 1.13640 1.14650 1.17892 1.19529 1.24051 1.25453 1.28382 1.29578 1.31332 1.40635 1.44273 1.45465 1.52938 1.56314 1.63753 1.77011 1.81408 4.58742 4.61646 4.71144 6.13656 22.28307 22.46112 22.49531 22.55195 22.55707 22.57959 22.61102 22.62917 22.66032 22.72391 22.77436 31.46743 41.39711 41.44618 41.46754 41.50053 41.52236 41.57271 166.47734 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 P O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H 1.378413 -0.430720 -0.526097 -0.498429 -0.697046 -0.681715 -0.605298 -0.400437 -0.211693 0.222284 -0.069761 0.133479 0.237692 -0.430757 -0.313009 -0.395706 -0.341617 -0.256311 -0.208044 0.212376 0.281876 0.215775 0.260311 0.313524 0.318480 0.229729 0.235905 0.344677 0.387020 0.229570 0.230263 0.396994 0.438273 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 16 17 18 19 P O O O O O O N C C C C C C C C C C C 1.378413 -0.086043 -0.139077 -0.498429 -0.300052 -0.243442 -0.605298 -0.081957 0.000683 0.222284 0.212114 0.133479 0.237692 -0.117233 0.163076 -0.165977 -0.105712 -0.026741 0.022219 0.00000 4.48959195e+00 -2.37491499e-03 -3.87200084e-01 1.81707275e+02 -2.31201131e+01 1.72968493e+02 -1.26535880e+01 -1.62586263e+01 1.43074409e+02 -10.1284 -3.4283 0.0009 0.0011 0.0014 4.0062 21.1229 24.0437 42.3706 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 20.9812 23.8205 42.1733 51.7121 86.7439 94.8401 129.5749 141.3511 172.2576 187.6105 198.5957 222.0806 238.7728 266.5160 288.7246 296.1055 338.9062 342.1934 358.8087 370.9298 380.0190 423.0045 431.7231 441.3208 456.0045 504.5566 552.8004 553.2750 560.3837 577.9358 606.2385 629.8889 669.5463 680.5390 744.2167 754.3645 766.0303 784.8413 803.9284 827.8364 849.6385 854.7975 868.5399 916.6529 938.0769 939.8175 965.7591 979.4800 984.6647 991.9036 1012.2347 1043.3752 1062.9620 1087.0974 1092.5273 1100.8257 1135.5877 1170.5182 1184.2270 1222.7379 1230.3302 1236.1790 1249.6215 1278.7558 1293.5472 1299.9044 1322.8604 1354.4497 1355.8018 1367.2224 1379.4354 1396.1369 1422.8329 1447.1223 1455.3149 1485.7567 1540.5488 1585.8591 1631.9609 2812.5521 2943.2551 3001.3352 3069.8407 3086.6796 3128.4952 3136.0177 3150.1009 3168.1855 3228.7429 3437.0608 3552.3126 3606.8213 3606.9753 7.2160 6.5709 6.1117 4.2996 2.0045 4.6555 6.0425 5.9639 5.0542 4.3734 4.2212 4.1140 5.5375 4.0587 4.7449 4.6377 3.0989 1.5394 6.9277 5.2870 4.6687 2.8153 2.3108 1.6630 3.8158 3.6096 1.7515 5.2629 3.2617 2.3458 7.0502 4.9814 5.3429 5.7029 4.5678 1.4088 4.0533 6.5859 4.8549 2.2129 1.5364 1.5359 5.0570 1.4183 1.4123 5.4199 2.0001 1.3097 1.3711 5.9538 2.1262 2.9574 3.7800 4.6437 2.3157 1.6239 1.3988 1.0936 1.2089 1.1944 1.2640 2.1035 1.5311 1.2997 1.6618 1.9582 1.2245 1.5592 1.2963 1.4047 1.3537 3.9665 2.3412 1.0871 3.8393 3.0229 5.4371 6.1276 7.0099 1.0704 1.0837 1.0582 1.1008 1.0927 1.0862 1.0889 1.0951 1.1001 1.0984 1.0650 1.0659 1.0802 1.0672 0.0019 0.0022 0.0064 0.0068 0.0089 0.0247 0.0598 0.0702 0.0884 0.0907 0.0981 0.1195 0.1860 0.1699 0.2330 0.2396 0.2097 0.1062 0.5255 0.4286 0.3972 0.2968 0.2538 0.1908 0.4675 0.5414 0.3153 0.9492 0.6035 0.4616 1.5267 1.1645 1.4112 1.5561 1.4906 0.4723 1.4013 2.3902 1.8487 0.8935 0.6535 0.6612 2.2476 0.7021 0.7322 2.8205 1.0991 0.7403 0.7832 3.4513 1.2836 1.8969 2.5164 3.2333 1.6285 1.1594 1.0628 0.8828 0.9988 1.0521 1.1273 1.8939 1.4086 1.2522 1.6383 1.9495 1.2625 1.6853 1.4039 1.5471 1.5176 4.5552 2.7926 1.3413 4.7909 3.9316 7.6027 9.0797 10.9998 4.9888 5.5311 5.6161 6.1118 6.1338 6.2636 6.3095 6.4027 6.5060 6.7462 7.4129 7.9247 8.2797 8.1808 0.8449 3.2393 3.1076 14.2122 70.5877 7.9248 8.9016 8.4984 2.9656 12.3466 1.7197 15.0741 7.2575 10.7244 15.8094 12.3289 86.7328 78.6250 18.8971 8.8723 39.1130 21.6249 37.5952 72.6246 9.9755 7.7528 46.5342 13.7433 28.8530 26.8218 48.9745 7.8766 58.1279 142.0045 12.6303 111.5375 11.6964 53.3329 93.7026 53.9317 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