Gaussian 09 GINC-KIMIK2069 CBGUSER 000104150 EM64L-G09RevD.01 28-Jul-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 194.12259999999992 0 1 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31209.inp" -scrdir="/scratch/" chk=000104150.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 000104150 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 14 14 14 15 15 15 12 14 10 12 5 7 10 6 16 17 8 18 19 9 20 21 11 22 23 12 24 25 13 26 27 28 29 30 31 15 32 33 34 35 36 1.3665 1.4312 1.234 1.2232 1.4687 1.4386 1.4048 1.5251 1.0967 1.0938 1.5304 1.0975 1.0956 1.5234 1.0965 1.097 1.5207 1.0961 1.096 1.5138 1.0965 1.096 1.5081 1.0947 1.0945 1.0947 1.0949 1.093 1.0907 1.5138 1.0958 1.0957 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 12 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 4 4 4 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 2 2 4 8 8 8 26 26 27 1 1 3 10 10 10 29 29 30 1 1 1 15 15 32 14 14 14 34 34 35 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 10 10 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 4 13 13 26 27 28 27 28 28 3 9 9 29 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 115.4998 115.9953 122.0051 121.9996 112.4264 108.3731 109.9744 110.1844 109.6949 105.9776 112.5965 109.1729 110.4399 109.0439 109.4387 105.9201 112.282 109.6348 108.5567 110.9695 108.8708 106.3175 111.4131 109.8161 109.7443 109.1243 109.3534 107.2952 112.9763 109.649 109.8418 108.0397 107.9635 108.2408 123.4853 119.1982 117.3165 110.9878 110.2434 111.0197 108.0892 108.3182 108.0767 125.8533 108.8188 125.3251 109.1136 110.0944 111.44 107.9075 107.6225 110.5539 109.0132 109.466 109.4679 109.7422 109.7434 109.3939 110.6002 110.6109 110.9591 106.8726 108.8373 108.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 2 2 2 4 4 4 1 1 1 32 32 32 33 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 9 15 32 33 6 16 17 6 16 17 9 20 21 9 20 21 2 13 2 13 8 18 19 8 18 19 8 18 19 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 1 3 1 3 1 3 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 -0.0098 179.4115 -179.9992 59.9522 -59.9478 90.0045 -32.0279 -147.453 -89.9959 147.9718 32.5467 89.9934 -33.8425 -149.5915 -90.0062 146.1579 30.4088 179.9988 0.004 -0.0016 -179.9964 -178.8764 -57.6187 58.4536 -57.8773 63.3804 179.4527 58.4235 179.6813 -64.2464 177.5321 56.5097 -61.2057 56.2008 -64.8216 177.463 -59.2376 179.7401 62.0247 179.2263 58.6597 -60.1683 -57.6849 -178.2515 62.9205 58.9932 -61.5735 179.5986 60.1492 179.8802 -60.3838 -178.425 -58.694 61.042 -61.3407 58.3904 178.1264 -179.6133 -0.1882 -58.1334 121.2917 58.7165 -121.8583 -5.9466 112.3017 -124.6528 174.0484 -67.7033 55.3422 59.1104 -59.0954 179.998 178.9883 60.7825 -60.124 -60.7707 -178.9765 60.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7642 LenP2D= 24355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.15D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00128 0.00193 0.00323 0.00369 0.00435 0.00491 0.00584 0.00751 0.01039 0.01284 0.01935 0.02160 0.03578 0.03588 0.03692 0.03869 0.04321 0.04514 0.04716 0.04865 0.04873 0.05238 0.05456 0.05514 0.05553 0.05557 0.05582 0.05614 0.05725 0.05814 0.07034 0.07367 0.08308 0.08378 0.09272 0.09419 0.09649 0.11209 0.12173 0.12229 0.12687 0.13007 0.13089 0.13584 0.15849 0.15970 0.15999 0.16004 0.16013 0.16030 0.16109 0.16137 0.16309 0.21207 0.21929 0.21974 0.22126 0.22337 0.22970 0.24544 0.24701 0.25027 0.25123 0.25688 0.26427 0.29475 0.29722 0.29976 0.30329 0.30609 0.30921 0.31193 0.33688 0.33948 0.33981 0.34071 0.34101 0.34103 0.34120 0.34132 0.34160 0.34167 0.34206 0.34236 0.34265 0.34277 0.34283 0.34303 0.34351 0.34415 0.34482 0.34667 0.34716 0.35436 0.36609 0.39114 0.40414 0.44832 0.50818 0.85881 0.93269 RFO step: Lambda=-2.12723699D-08. 1 2 0.00106370 0.00000097 0.00000081 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 R35 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 A63 A64 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 2.63522 2.82995 2.40706 2.37188 2.79467 2.79666 2.63052 2.92577 2.09471 2.08673 2.92158 2.09435 2.09456 2.92173 2.08477 2.08499 2.91749 2.09612 2.09671 2.86984 2.08319 2.09518 2.89002 2.09024 2.08850 2.08995 2.07855 2.09047 2.08720 2.88186 2.08873 2.08798 2.08488 2.08517 2.08884 2.02782 2.05433 2.17324 2.05511 1.98380 1.88716 1.91099 1.90503 1.91413 1.85836 1.96111 1.90744 1.90668 1.91234 1.91529 1.85810 1.95125 1.90278 1.89835 1.91884 1.90255 1.88895 1.96515 1.90832 1.90936 1.91075 1.91111 1.85594 1.94763 1.92559 1.92046 1.91913 1.88099 1.86783 2.10959 2.11708 2.05647 1.93733 1.94424 1.93730 1.88205 1.87853 1.88170 2.14735 1.93660 2.19913 1.87447 1.94261 1.96600 1.89037 1.90306 1.88579 1.86216 1.89058 1.88857 1.96664 1.96648 1.88662 1.93512 1.93667 1.91657 1.89110 1.89174 1.89145 0.00936 -3.11733 -3.12693 1.03467 -1.00664 1.45258 -0.66543 -2.68343 -1.65395 2.51122 0.49322 1.76956 -0.35561 -2.41185 -1.40468 2.75334 0.69710 3.14120 -0.01030 0.03468 -3.11682 -3.09649 -0.96979 1.05679 -0.98848 1.13822 -3.11839 1.04125 -3.11524 -1.08866 -3.12890 1.02629 -0.99971 1.03038 -1.09761 -3.12361 -1.00389 -3.13188 1.12531 -2.97412 1.17011 -0.88695 -0.85823 -2.99718 1.22895 1.20975 -0.92921 -2.98627 1.04175 3.13932 -1.04676 -3.11482 -1.01725 1.07986 -1.08646 1.01111 3.10822 -2.76780 0.38923 -0.62515 2.53188 1.40503 -1.72112 -0.15829 1.90812 -2.25394 2.99325 -1.22353 0.89760 1.05047 -1.05198 3.14052 3.12309 1.02064 -1.07004 -1.01960 -3.12205 1.07045 0.00001 0.00005 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00016 0.00001 -0.00006 -0.00005 0.00006 0.00001 0.00003 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 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-0.00014 -0.00026 0.00018 0.00007 -0.00004 0.00008 0.00004 0.00001 0.00010 0.00006 0.00004 0.00003 0.00000 -0.00003 0.00174 0.00199 0.00183 0.00208 0.00198 0.00223 -0.00217 -0.00245 -0.00237 -0.00192 -0.00221 -0.00213 -0.00011 -0.00010 -0.00008 -0.00018 -0.00018 -0.00016 0.00002 0.00003 0.00004 0.00001 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00009 -0.00006 -0.00004 0.00005 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00006 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00004 -0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00001 -0.00010 0.00008 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-0.00033 -0.00047 -0.00023 -0.00036 -0.00050 -0.00006 -0.00018 -0.00032 -0.00010 -0.00014 -0.00016 -0.00006 -0.00009 -0.00012 -0.00013 -0.00016 -0.00019 0.00214 0.00228 0.00228 0.00243 0.00244 0.00259 -0.00248 -0.00281 -0.00274 -0.00208 -0.00242 -0.00235 -0.00031 -0.00028 -0.00028 -0.00033 -0.00030 -0.00029 -0.00015 -0.00012 -0.00011 2.63526 2.83017 2.40706 2.37180 2.79461 2.79670 2.63051 2.92582 2.09469 2.08675 2.92152 2.09435 2.09455 2.92177 2.08476 2.08498 2.91747 2.09614 2.09671 2.86990 2.08315 2.09518 2.88998 2.09023 2.08851 2.08994 2.07857 2.09050 2.08714 2.88183 2.08869 2.08796 2.08487 2.08517 2.08884 2.02774 2.05434 2.17317 2.05516 1.98395 1.88711 1.91102 1.90494 1.91414 1.85831 1.96096 1.90748 1.90671 1.91240 1.91535 1.85808 1.95116 1.90279 1.89826 1.91885 1.90258 1.88908 1.96531 1.90829 1.90932 1.91071 1.91109 1.85592 1.94760 1.92568 1.92028 1.91919 1.88089 1.86799 2.10963 2.11701 2.05650 1.93740 1.94419 1.93734 1.88202 1.87853 1.88169 2.14737 1.93661 2.19910 1.87446 1.94229 1.96636 1.89025 1.90309 1.88582 1.86213 1.89056 1.88845 1.96669 1.96647 1.88673 1.93512 1.93665 1.91661 1.89108 1.89174 1.89144 0.00942 -3.11713 -3.12794 1.03362 -1.00775 1.45286 -0.66510 -2.68303 -1.65329 2.51193 0.49401 1.76875 -0.35639 -2.41273 -1.40584 2.75221 0.69586 3.14117 -0.01072 0.03503 -3.11685 -3.09698 -0.97029 1.05630 -0.98900 1.13770 -3.11890 1.04062 -3.11587 -1.08929 -3.12942 1.02574 -1.00018 1.02988 -1.09815 -3.12407 -1.00443 -3.13246 1.12481 -2.97432 1.16978 -0.88741 -0.85846 -2.99754 1.22845 1.20969 -0.92939 -2.98659 1.04165 3.13918 -1.04692 -3.11488 -1.01734 1.07974 -1.08659 1.01095 3.10803 -2.76567 0.39152 -0.62288 2.53431 1.40747 -1.71853 -0.16076 1.90531 -2.25668 2.99117 -1.22594 0.89525 1.05016 -1.05226 3.14024 3.12277 1.02035 -1.07033 -1.01974 -3.12216 1.07034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.004361 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.982203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 14 14 14 15 15 15 12 14 10 12 5 7 10 6 16 17 8 18 19 9 20 21 11 22 23 12 24 25 13 26 27 28 29 30 31 15 32 33 34 35 36 1.3945 1.4975 1.2738 1.2551 1.4789 1.4799 1.392 1.5483 1.1085 1.1043 1.546 1.1083 1.1084 1.5461 1.1032 1.1033 1.5439 1.1092 1.1095 1.5187 1.1024 1.1087 1.5293 1.1061 1.1052 1.106 1.0999 1.1062 1.1045 1.525 1.1053 1.1049 1.1033 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 12 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 4 4 4 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 2 2 4 8 8 8 26 26 27 1 1 3 10 10 10 29 29 30 1 1 1 15 15 32 14 14 14 34 34 35 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 10 10 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 4 13 13 26 27 28 27 28 28 3 9 9 29 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 116.1855 117.7044 124.5176 117.749 113.6635 108.1263 109.4919 109.1501 109.6718 106.4765 112.3631 109.2884 109.2448 109.5692 109.7381 106.4613 111.7981 109.021 108.7674 109.9414 109.0082 108.2291 112.5949 109.3386 109.3985 109.4776 109.4986 106.3378 111.5911 110.3279 110.0343 109.958 107.7729 107.019 120.8705 121.2999 117.827 111.001 111.3969 110.9994 107.8337 107.6321 107.8135 123.0341 110.959 126.0007 107.3992 111.3031 112.6433 108.3103 109.0371 108.0478 106.6939 108.3222 108.2069 112.6801 112.6712 108.0951 110.8741 110.963 109.8112 108.3521 108.3884 108.3724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 2 2 2 4 4 4 1 1 1 32 32 32 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 9 15 32 33 6 16 17 6 16 17 9 20 21 9 20 21 2 13 2 13 8 18 19 8 18 19 8 18 19 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 1 3 1 3 1 3 29 30 31 29 30 31 34 35 36 34 35 36 34 35 0.5363 -178.6097 -179.16 59.2821 -57.6765 83.2269 -38.1263 -153.7493 -94.7643 143.8825 28.2595 101.3881 -20.3751 -138.1891 -80.4822 157.7547 39.9407 179.9773 -0.5901 1.9869 -178.5804 -177.4157 -55.565 60.5496 -56.6356 65.215 -178.6703 59.6591 -178.4902 -62.3756 -179.273 58.8022 -57.2789 59.0363 -62.8886 -178.9696 -57.5188 -179.4437 64.4753 -170.4045 67.0424 -50.8183 -49.1727 -171.7258 70.4135 69.3134 -53.2398 -171.1004 59.6877 179.8697 -59.9749 -178.4661 -58.2841 61.8712 -62.2497 57.9323 178.0876 -158.5835 22.3015 -35.8187 145.0663 80.5023 -98.6127 -9.0693 109.327 -129.1413 171.5006 -70.1031 51.4286 60.1875 -60.274 179.9386 178.94 58.4784 -61.309 -58.4186 -178.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.495738 0.000000 2.306886 5.046214 0.000000 4.803745 2.325697 4.271727 0.000000 5.513004 3.657404 5.096139 1.468732 0.000000 6.645371 4.439929 5.783435 2.488393 1.525082 0.000000 3.710360 2.854316 2.844633 1.438618 2.465561 3.293617 0.000000 7.615556 5.870705 6.904410 3.850046 2.542003 1.530439 4.619167 0.000000 2.343803 3.521216 2.434997 2.460124 3.287068 4.454512 1.523374 5.575853 0.000000 5.556575 1.233981 5.144022 1.404770 2.513475 3.349415 2.486933 4.711035 3.320805 0.000000 8.802710 6.859222 7.797460 5.008375 3.886830 2.520752 5.668806 1.520710 6.789554 5.780757 0.000000 1.366501 4.632716 1.223234 3.807746 4.609760 5.579563 2.532300 6.662296 1.513781 4.656504 7.748000 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85931 0.94971 0.87652 1.00793 1.24784 1.19894 0.13225 0.44173 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0.74093 0.95553 0.92745 0.02075 0.17483 0.10360 1.17418 0.81434 0.72680 0.67237 0.90163 0.93788 0.89822 0.16641 0.22771 0.16350 0.51986 0.26104 0.52136 0.25107 0.51734 0.27923 0.51890 0.27331 0.51771 0.25319 0.51104 0.21505 0.51901 0.28114 0.51913 0.27984 0.50849 0.20881 0.51265 0.25255 0.51519 0.27017 0.51567 0.26343 0.51508 0.26876 0.50815 0.22189 0.51142 0.25728 0.51428 0.25194 0.51821 0.26020 0.51779 0.25597 0.51245 0.25679 0.51277 0.26044 0.51184 0.27253 0.9051 -3.2371 3.3086 4.7165 -72.4161 -101.5399 -97.4013 0.7250 -0.6022 2.2689 18.0363 -11.0875 -6.9489 0.7250 -0.6022 2.2689 -93.9038 -22.6114 -0.5153 -10.0016 3.3312 7.6612 6.1759 8.4672 14.0578 10.2393 -5421.6728 -1504.5552 -414.5101 152.0776 29.3705 44.0567 33.3136 3.6406 -14.5868 -1191.0643 -1112.4044 -307.0366 -24.7816 18.9468 2.6728 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096883 0.000000 2.329872 5.203251 0.000000 4.896378 2.319423 4.320528 0.000000 5.812717 3.695903 4.990097 1.478875 0.000000 6.871742 4.550256 5.600913 2.534194 1.548252 0.000000 3.733335 2.743498 2.894704 1.479929 2.532250 3.326288 0.000000 7.959613 5.998125 6.620787 3.898905 2.570749 1.546033 4.670277 0.000000 2.401243 3.223591 2.474372 2.505995 3.468986 4.600752 1.546115 5.775012 0.000000 5.444253 1.273763 5.269592 1.392013 2.541227 3.455925 2.458909 4.826989 3.208644 0.000000 9.139233 7.043981 7.554767 5.104040 3.950525 2.570580 5.756125 1.543869 7.011319 5.946893 0.000000 1.394496 4.460386 1.255143 3.841229 4.687071 5.600976 2.534724 6.700967 1.518653 4.613717 7.812635 0.000000 6.838550 2.446503 6.710644 2.502811 2.947006 3.694150 3.859807 4.793338 4.582217 1.529331 5.870410 6.048082 0.000000 1.497543 6.467446 2.755053 6.249560 7.102917 8.036339 4.964698 9.065726 3.792114 6.861075 10.154324 2.455669 8.290320 0.000000 2.424948 7.224963 4.243758 7.301542 8.215481 9.283625 6.141624 10.325002 4.809897 7.735707 11.492802 3.723263 9.099344 1.525015 0.000000 5.389393 4.375382 4.530060 2.106131 1.108472 2.179855 2.638922 2.782891 3.238515 3.347045 4.229594 4.280334 3.902351 6.599104 7.730025 0.000000 6.469855 3.941151 5.928846 2.120437 1.104251 2.183462 3.416877 2.813277 4.133452 2.691660 4.245122 5.479018 2.539932 7.832304 8.826015 1.772682 0.000000 6.527739 4.712324 4.963382 2.759740 2.181510 1.108284 3.048399 2.183193 4.427730 3.820460 2.809408 5.177904 4.396797 7.559828 8.899904 2.541952 3.094551 0.000000 7.467884 4.350452 6.288558 2.796745 2.181024 1.108391 3.771094 2.185450 5.141586 3.294083 2.800142 6.228667 3.270150 8.680222 9.889919 3.093250 2.527814 1.775672 0.000000 4.066045 3.782188 2.609351 2.114590 2.574429 3.021638 1.103211 4.202144 2.184269 3.342465 5.182252 2.703900 4.593623 5.096409 6.426329 2.426710 3.626741 2.478414 3.684088 0.000000 3.953253 2.473931 3.102868 2.111442 3.347747 3.869844 1.103329 5.331599 2.172332 2.607857 6.235127 2.848560 4.085300 5.079740 6.239373 3.651490 4.201429 3.459375 4.074249 1.787718 0.000000 7.637389 6.428761 6.258083 4.169741 2.802700 2.180907 4.712449 1.109220 5.624775 5.290079 2.180807 6.403351 5.436409 8.655485 9.923535 2.555994 3.150450 2.531600 3.098559 4.093990 5.507690 0.000000 8.447068 6.165491 7.350030 4.188545 2.791677 2.181913 5.205614 1.109529 6.194363 4.918747 2.181309 7.273068 4.567346 9.642613 10.811819 3.090356 2.578793 3.097716 2.545913 4.916232 5.913487 1.775901 0.000000 2.512206 2.709828 3.280392 2.827058 4.016420 5.230889 2.188585 6.487956 1.102378 3.031158 7.744558 2.159725 4.381493 3.982138 4.721946 3.984810 4.496002 5.168938 5.599151 3.095222 2.470423 6.454887 6.796115 0.000000 2.811945 3.820814 3.033177 2.700501 3.261331 4.570377 2.189578 5.523157 1.108720 3.523862 6.885744 2.136232 4.661902 4.173112 5.090394 2.780323 3.769532 4.566788 5.241533 2.595454 3.089145 5.243950 5.828869 1.777629 0.000000 9.633712 6.958271 8.115747 5.278187 4.270682 2.835220 6.065093 2.197956 7.415763 5.893461 1.106105 8.312672 5.646099 10.709085 12.025790 4.792585 4.457595 3.172898 2.611823 5.633730 6.408264 3.107344 2.548224 8.037273 7.382167 0.000000 9.953675 8.039322 8.372190 6.035967 4.767091 3.534242 6.703132 2.202261 7.869113 6.897837 1.105188 8.647256 6.724429 10.941416 12.273753 4.910670 4.934557 3.824280 3.817430 6.090350 7.255218 2.527684 2.525941 8.633800 7.636039 1.787085 0.000000 8.930759 7.197455 7.139173 5.266092 4.279667 2.837383 5.648522 2.197822 6.946974 6.211521 1.105955 7.561897 6.375766 9.827154 11.231770 4.465748 4.813621 2.624329 3.159367 4.931876 6.037998 2.545170 3.107593 7.752004 6.928703 1.785410 1.786735 0.000000 7.350769 2.525941 7.388808 3.385731 4.018467 4.669006 4.588752 5.796617 5.240144 2.134176 6.764363 6.671500 1.099924 8.796347 9.506684 4.973140 3.635106 5.303590 4.101255 5.420589 4.605466 6.496578 5.554530 4.846123 5.436865 6.418825 7.634162 7.256408 0.000000 6.927384 3.116533 6.998475 2.894093 3.057822 4.062347 4.273553 4.926187 4.723638 2.189032 6.158028 6.238637 1.106230 8.411183 9.132424 3.829557 2.334952 4.887413 3.839529 4.982808 4.713442 5.447611 4.519354 4.517051 4.556993 6.040882 6.893015 6.768621 1.788324 0.000000 7.524232 3.235635 7.083425 2.787904 2.815038 3.117778 4.197066 4.093182 5.175249 2.204401 5.007219 6.585400 1.104496 8.935352 9.861497 3.881602 2.397101 3.921655 2.478940 4.718262 4.428110 4.894616 3.833938 5.160258 5.238134 4.667519 5.850132 5.578675 1.795069 1.789058 0.000000 2.122505 7.069944 2.711906 6.498026 7.147897 8.022873 5.215101 8.901579 4.106757 7.291822 9.965919 2.716415 8.687772 1.105307 2.201651 6.501195 7.905248 7.515828 8.776917 5.136434 5.485615 8.370565 9.511555 4.534830 4.291839 10.617606 10.675685 9.605147 9.302658 8.755933 9.252141 0.000000 2.120722 6.512281 2.682193 6.418016 7.355209 8.132508 5.030555 9.239370 4.112822 7.000046 10.208861 2.702856 8.492163 1.104914 2.201239 6.948080 8.171871 7.542238 8.709745 5.119890 4.930991 8.894577 9.899756 4.306389 4.715485 10.714256 11.046729 9.790874 8.949180 8.750604 9.086647 1.789184 0.000000 2.676659 6.874871 4.655669 7.301414 8.363417 9.455443 6.198649 10.606028 4.899996 7.543185 11.777828 3.994937 8.894558 2.177585 1.103269 8.011099 8.933632 9.105498 9.953721 6.642400 6.156364 10.310687 11.059154 4.579878 5.315899 12.221305 12.616726 11.547309 9.180047 8.975462 9.719738 3.114611 2.548659 0.000000 2.678779 7.405668 4.674317 7.372636 8.182591 9.362435 6.350324 10.314265 4.895671 7.815235 11.569193 4.005223 9.081914 2.178823 1.103425 7.627720 8.691120 9.084918 10.013599 6.656404 6.609931 9.863428 10.714060 4.795685 4.944629 12.137915 12.294481 11.391700 9.525232 8.980927 9.875212 2.550798 3.115116 1.789230 0.000000 3.398619 8.246678 4.888786 8.290224 9.174586 10.176327 7.065117 11.187579 5.799591 8.769173 12.303383 4.587122 10.158395 2.165674 1.105366 8.650595 9.828744 9.723782 10.808420 7.257221 7.123071 10.741146 11.724262 5.777205 6.087028 12.868852 13.068301 11.977359 10.570022 10.213559 10.894825 2.552006 2.551813 1.791215 1.791159 0.000000 0.8625462 0.2141465 0.1798408 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= 186 186 186 186 187 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7582 LenP2D= 24109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.55D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.843619175607 -710.778821068338 0.064798107269 -711.117536469900 -0.338715401562 -711.047854423550 0.069682046350 -711.235676901831 -0.187822478281 -711.285778361414 -0.050101459583 -711.286032387970 -0.000254026556 -711.286086272284 -0.000053884314 -711.286091250450 -0.000004978166 -711.286045581942 0.000045668508 -711.286044562218 0.000001019724 -711.286045981289 -0.000001419072 -711.286045985637 -0.000000004348 -711.286046019696 -0.000000034059 -711.286046020139 -0.000000000442 -711.286046020176 -0.000000000038 -711.286046020155 0.000000000022 -711.286046020 17 7.087473199535e+02 -3.690995750586e+03 1.255517351983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56093874e-01 -1.27359198e+00 1.30171162e+00 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 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 1 1 1 1 1 1 1 0.004492556 0.006406896 0.017543394 -0.036049068 0.027144010 -0.027607189 -0.008588953 -0.016209348 -0.039618419 0.017346372 0.011767046 0.013734163 0.001189159 0.005423204 0.000544344 0.000268235 -0.006463971 0.000929840 -0.010643134 0.004843704 -0.018705048 -0.001915859 0.002776615 -0.002882342 -0.001934048 -0.001912884 0.000341248 0.016733280 -0.028993919 0.014037429 0.004081291 -0.003846817 0.001200740 0.029254210 0.017354905 0.028399957 0.005551922 0.001708487 0.002822859 -0.029933394 -0.008739818 -0.006081394 0.003334480 0.003487064 0.007804786 -0.003727076 -0.005907243 0.001700327 0.003121673 0.002652925 0.005933170 -0.003367404 -0.003015710 -0.005989370 0.003854090 0.006281975 -0.001929385 0.000433161 -0.005525944 -0.001186129 -0.001477897 0.002886718 -0.004100602 -0.005209597 -0.004812682 0.004400121 0.002579476 0.003145992 0.007350550 -0.000205325 0.004325555 0.003877377 -0.000521441 -0.001130737 0.008176786 0.004813670 0.004153026 -0.003525049 0.005418506 -0.005423384 0.001393924 -0.002184009 -0.003209386 -0.005928831 -0.002650361 0.003174226 -0.001931536 0.003459455 -0.001704208 0.008557479 0.008080112 -0.005452047 0.001985667 0.001430143 -0.005324287 -0.006055020 0.000134631 0.000914326 -0.008035298 -0.002064641 0.006066366 0.000944408 0.000333163 -0.004679172 0.004691294 -0.005437379 -0.002161480 -0.002794252 0.039618419 0.010492848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.299960386280 -711.299974922666 -0.000014536387 -711.299974812684 0.000000109982 -711.299974953722 -0.000000141038 -711.299974967201 -0.000000013478 -711.299974969198 -0.000000001997 -711.299974969296 -0.000000000098 -711.299974969318 -0.000000000023 -711.299974969296 0.000000000022 -711.299974969 9 7.077930755680e+02 -3.665081224076e+03 1.243318266375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 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 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 -18.802081 -18.758061 -18.720583 -14.027350 -10.026276 -9.991131 -9.954889 -9.941929 -9.931382 -9.910441 -9.902886 -9.902679 -9.898446 -9.894655 -9.888872 -1.003552 -0.935487 -0.926048 -0.849864 -0.730843 -0.718190 -0.696095 -0.669014 -0.657620 -0.605166 -0.586278 -0.564379 -0.531367 -0.505110 -0.484595 -0.458340 -0.440712 -0.435241 -0.427686 -0.414332 -0.408962 -0.400040 -0.397573 -0.383047 -0.369943 -0.364756 -0.355302 -0.354456 -0.350947 -0.343283 -0.340784 -0.329157 -0.320403 -0.316973 -0.313440 -0.305178 -0.299962 -0.296948 -0.294269 -0.290472 -0.254247 -0.225825 -0.199646 -0.191406 -0.043639 -0.015869 0.055825 0.065286 0.074890 0.083987 0.088318 0.095899 0.098463 0.102246 0.116429 0.124056 0.128345 0.135625 0.142254 0.143189 0.147114 0.155140 0.161304 0.164293 0.167324 0.171192 0.172448 0.177074 0.184640 0.187530 0.191144 0.192399 0.200630 0.203219 0.211245 0.221876 0.226773 0.232206 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15.955139 15.959326 15.957531 15.954970 15.956595 15.957693 2.485618 2.391339 2.812535 2.081006 1.400650 1.506828 1.494736 1.522148 1.474824 1.566562 1.511468 1.544776 1.252611 1.720390 1.385937 1.288267 1.243237 1.100197 1.359990 1.374959 1.231551 1.179272 1.831710 1.036676 1.176706 1.243550 1.235127 1.337456 1.269341 1.432507 1.399014 1.840389 1.220601 1.180167 1.433528 1.364968 1.473559 1.861794 1.566341 1.068684 2.252693 2.413599 2.050477 2.347522 2.258566 2.115678 2.183834 1.075781 1.020010 1.467844 1.178966 1.023689 1.202794 1.273747 1.328755 1.226415 1.239299 1.107143 1.241972 1.172440 1.149852 1.427980 1.162389 1.111606 1.347217 1.224876 1.026865 1.306340 1.178961 1.222455 1.313123 1.258538 1.739416 1.368363 1.475909 1.483384 1.343081 1.487482 1.550624 1.318763 1.265296 1.369414 1.363536 1.498580 1.596017 1.447501 1.580135 1.412078 1.787412 1.669039 1.528072 1.461416 1.573882 1.752896 1.874451 2.119595 2.008981 2.027400 1.965114 2.154560 2.178228 2.623282 1.922294 1.891470 2.162775 2.536003 2.448067 2.099439 2.561220 2.368151 3.089267 1.825553 1.901576 2.145125 2.365856 2.294120 2.422962 2.486646 2.470950 2.561869 2.494828 2.555895 2.724216 2.769018 2.998456 2.741535 2.916037 2.794253 2.701554 2.861139 2.974226 2.948612 3.071862 2.922498 2.974292 2.691494 2.720367 2.820302 2.774248 2.547329 2.595142 2.590969 2.627866 2.634804 2.630105 2.623584 2.682538 2.695754 2.788286 2.826889 2.656640 2.627428 2.759886 2.702806 2.706834 2.794507 3.226524 3.500156 2.961553 5.068656 5.092421 5.343290 57.406396 57.405553 57.413140 57.405632 57.401302 57.405553 57.382527 57.387957 57.386594 57.375876 57.382507 80.073367 105.850486 105.841524 105.845316 7.077930755680D+02 PT3841.500S 2017-07-28T23:35:27.000+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 34 35 36 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 H H H H H H H -0.228341 -0.253172 -0.217757 -0.091273 -0.403380 -0.343436 -0.405951 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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 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 -18.80208 -18.75806 -18.72058 -14.02735 -10.02628 -9.99113 -9.95489 -9.94193 -9.93138 -9.91044 -9.90289 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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 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85924 0.95445 0.89606 0.97656 1.21006 1.22200 0.14902 0.42530 0.43515 1.13251 0.85921 0.96963 0.86904 1.12633 1.20634 1.04524 0.33419 0.37645 0.37478 1.13253 0.85917 0.97576 0.85773 1.30807 1.03832 1.03023 0.45753 0.28408 0.31065 1.15921 0.83110 0.82082 0.69064 0.99846 0.95603 1.12124 0.17142 0.01603 0.33835 1.17433 0.81420 0.73156 0.65878 0.86635 0.87321 0.89239 0.12015 0.12106 0.14972 1.17431 0.81424 0.72723 0.60089 0.88022 0.89393 0.87967 0.09672 0.13757 0.12766 1.17430 0.81425 0.73329 0.64108 0.79368 0.94495 0.90049 0.04204 0.19065 0.14954 1.17430 0.81431 0.72396 0.60793 0.88008 0.88809 0.88373 0.10145 0.12547 0.13414 1.17423 0.81414 0.72703 0.65100 0.85608 0.93696 0.89980 0.07434 0.21606 0.15647 1.17457 0.81422 0.79216 0.23709 0.86477 0.83954 0.76934 0.06412 0.06833 0.15060 1.17426 0.81437 0.72481 0.68686 0.89607 0.91241 0.89248 0.18966 0.21716 0.18313 1.17468 0.81396 0.80834 0.24993 0.84487 0.80604 0.77286 0.03556 0.11107 0.12475 1.17419 0.81427 0.72527 0.71934 0.88467 0.93602 0.91500 0.16894 0.25451 0.20347 1.17444 0.81423 0.75065 0.60048 0.73025 0.90110 0.94255 0.02729 0.13060 0.15450 1.17422 0.81437 0.72618 0.68217 0.88413 0.91813 0.91837 0.15117 0.20072 0.20263 0.51407 0.26922 0.51660 0.25773 0.51269 0.28461 0.51302 0.28765 0.51309 0.25039 0.50926 0.22699 0.51352 0.29021 0.51379 0.29303 0.50424 0.19991 0.50580 0.25862 0.51064 0.27679 0.51105 0.27017 0.51054 0.27433 0.50564 0.22756 0.50568 0.26083 0.50858 0.26015 0.51323 0.26193 0.51288 0.25696 0.50848 0.25829 0.50879 0.26225 0.50729 0.28219 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 34 35 36 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 H H H H H H H -0.260268 -0.293727 -0.254062 -0.103302 -0.401759 -0.332444 -0.384276 -0.333458 -0.506109 0.225252 -0.691216 0.257937 -0.795690 -0.226098 -0.672095 0.216710 0.225670 0.202696 0.199331 0.236525 0.263751 0.196274 0.193183 0.295853 0.235586 0.212566 0.218774 0.215138 0.266799 0.233485 0.231277 0.224840 0.230159 0.233227 0.228954 0.210516 0.00000 5.66591151e-01 -9.41316584e-01 9.80341752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4401 -2.3926 2.4918 3.7426 -69.7701 -104.1277 -92.6573 1.2889 1.1299 -0.1171 19.0816 -15.2760 -3.8056 1.2889 1.1299 -0.1171 -98.9628 6.4858 -26.0360 6.7916 4.0949 -4.3483 -2.5004 13.9760 6.2652 11.7105 -5624.5128 -1532.5552 -316.6331 218.2613 80.7647 100.7257 -69.1297 55.3936 -84.6907 -1253.5245 -1115.2331 -299.5575 -51.4420 15.6106 33.6682 0 -711.299975 2.625E-9 1.515E-5 14.1866936,-11.3573136,-2.82938,0.9582764,0.8400326,-0.0870346 C01 [X(C11H21N1O3)] 0.5665912 -0.9413166 0.9803418 @ 0.000040118 0.000036604 0.000016118 0.000013254 -0.000006705 0.000022826 -0.000000737 0.000044217 0.000036430 -0.000017550 -0.000010794 0.000036591 -0.000003611 0.000013283 -0.000013951 0.000013558 -0.000011099 0.000002676 -0.000004167 -0.000005417 -0.000003664 -0.000005153 0.000012510 -0.000014222 0.000010329 0.000020167 0.000015508 -0.000001989 0.000015072 -0.000010041 -0.000006227 0.000003014 -0.000003584 -0.000007166 -0.000057314 -0.000052693 0.000007522 -0.000017278 -0.000006049 -0.000048446 -0.000046880 -0.000023589 0.000000838 -0.000007125 -0.000009181 0.000001182 -0.000000668 -0.000008026 0.000001411 -0.000008108 0.000007892 0.000003721 0.000003493 -0.000005800 -0.000003649 0.000003803 -0.000001030 0.000002156 0.000003134 -0.000002530 0.000000576 0.000005515 0.000001337 -0.000002673 -0.000002771 -0.000004565 0.000000277 -0.000001652 -0.000004990 -0.000001022 -0.000006202 0.000002318 0.000003149 -0.000010179 -0.000005758 0.000003188 -0.000000258 -0.000005533 0.000002142 0.000001794 -0.000006869 0.000003397 0.000004265 -0.000006605 0.000002017 0.000001291 0.000010715 -0.000009748 -0.000001831 0.000009573 -0.000000800 0.000006935 0.000015886 0.000003550 0.000009500 -0.000001281 -0.000000055 0.000013699 0.000004532 0.000001389 -0.000000127 0.000006715 -0.000000788 -0.000004994 0.000001396 0.000000004 0.000001106 -0.000000551 194.12259999999992 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000104150 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-702.inp" -scrdir="/scratch/" chk=000104150-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 000104150 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000305 0.000069 0.084684 0.028775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.343237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.6698948202 192 444 192 59 59 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 36 36 36 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096883 0.000000 2.329872 5.203251 0.000000 4.896379 2.319423 4.320528 0.000000 5.812717 3.695903 4.990098 1.478874 0.000000 6.871742 4.550256 5.600912 2.534193 1.548253 0.000000 3.733335 2.743498 2.894705 1.479930 2.532251 3.326288 0.000000 7.959613 5.998126 6.620787 3.898905 2.570749 1.546033 4.670277 0.000000 2.401244 3.223591 2.474373 2.505995 3.468987 4.600752 1.546115 5.775012 0.000000 5.444253 1.273764 5.269592 1.392013 2.541227 3.455925 2.458908 4.826989 3.208644 0.000000 9.139233 7.043981 7.554767 5.104040 3.950525 2.570580 5.756126 1.543869 7.011319 5.946892 0.000000 1.394496 4.460386 1.255144 3.841229 4.687072 5.600976 2.534724 6.700967 1.518653 4.613717 7.812635 0.000000 6.838550 2.446503 6.710644 2.502811 2.947005 3.694150 3.859806 4.793338 4.582217 1.529331 5.870410 6.048081 0.000000 1.497543 6.467446 2.755054 6.249561 7.102917 8.036338 4.964698 9.065726 3.792114 6.861075 10.154324 2.455669 8.290320 0.000000 2.424948 7.224963 4.243758 7.301542 8.215481 9.283625 6.141623 10.325001 4.809897 7.735707 11.492802 3.723263 9.099344 1.525015 0.000000 5.389393 4.375382 4.530060 2.106131 1.108471 2.179855 2.638922 2.782890 3.238515 3.347044 4.229594 4.280335 3.902350 6.599105 7.730025 0.000000 6.469854 3.941151 5.928846 2.120436 1.104250 2.183462 3.416877 2.813277 4.133452 2.691660 4.245122 5.479018 2.539932 7.832304 8.826015 1.772681 0.000000 6.527739 4.712324 4.963382 2.759740 2.181510 1.108284 3.048399 2.183192 4.427731 3.820460 2.809408 5.177904 4.396797 7.559829 8.899904 2.541951 3.094550 0.000000 7.467884 4.350453 6.288558 2.796745 2.181025 1.108392 3.771095 2.185451 5.141586 3.294083 2.800142 6.228667 3.270150 8.680222 9.889919 3.093250 2.527814 1.775672 0.000000 4.066046 3.782189 2.609351 2.114591 2.574430 3.021637 1.103212 4.202144 2.184269 3.342465 5.182251 2.703901 4.593623 5.096410 6.426330 2.426710 3.626740 2.478413 3.684088 0.000000 3.953254 2.473930 3.102868 2.111442 3.347747 3.869844 1.103329 5.331598 2.172332 2.607856 6.235126 2.848560 4.085299 5.079741 6.239373 3.651489 4.201429 3.459375 4.074249 1.787718 0.000000 7.637389 6.428762 6.258083 4.169741 2.802700 2.180908 4.712450 1.109220 5.624775 5.290079 2.180808 6.403351 5.436409 8.655485 9.923535 2.555994 3.150450 2.531600 3.098560 4.093990 5.507690 0.000000 8.447068 6.165492 7.350030 4.188545 2.791677 2.181913 5.205614 1.109529 6.194363 4.918747 2.181309 7.273068 4.567345 9.642613 10.811819 3.090355 2.578793 3.097715 2.545913 4.916231 5.913486 1.775901 0.000000 2.512205 2.709828 3.280392 2.827059 4.016420 5.230889 2.188585 6.487956 1.102377 3.031158 7.744558 2.159724 4.381493 3.982138 4.721945 3.984810 4.496002 5.168939 5.599152 3.095222 2.470423 6.454887 6.796115 0.000000 2.811945 3.820814 3.033178 2.700500 3.261330 4.570377 2.189577 5.523156 1.108720 3.523862 6.885743 2.136232 4.661901 4.173113 5.090395 2.780323 3.769532 4.566788 5.241533 2.595454 3.089145 5.243949 5.828868 1.777628 0.000000 9.633712 6.958272 8.115747 5.278187 4.270682 2.835221 6.065093 2.197956 7.415763 5.893461 1.106104 8.312672 5.646099 10.709085 12.025790 4.792585 4.457595 3.172897 2.611823 5.633730 6.408264 3.107344 2.548224 8.037274 7.382166 0.000000 9.953676 8.039322 8.372190 6.035968 4.767092 3.534242 6.703133 2.202261 7.869113 6.897837 1.105188 8.647256 6.724430 10.941416 12.273753 4.910670 4.934558 3.824280 3.817431 6.090349 7.255218 2.527685 2.525942 8.633800 7.636039 1.787085 0.000000 8.930759 7.197456 7.139173 5.266092 4.279668 2.837384 5.648522 2.197823 6.946974 6.211521 1.105955 7.561897 6.375767 9.827155 11.231770 4.465748 4.813621 2.624329 3.159367 4.931876 6.037998 2.545171 3.107594 7.752004 6.928703 1.785410 1.786734 0.000000 7.350769 2.525942 7.388809 3.385732 4.018467 4.669007 4.588752 5.796617 5.240145 2.134176 6.764363 6.671501 1.099925 8.796347 9.506685 4.973140 3.635106 5.303591 4.101255 5.420590 4.605466 6.496578 5.554530 4.846124 5.436865 6.418825 7.634163 7.256409 0.000000 6.927384 3.116534 6.998475 2.894092 3.057821 4.062347 4.273553 4.926186 4.723638 2.189032 6.158028 6.238637 1.106230 8.411183 9.132424 3.829556 2.334952 4.887412 3.839529 4.982807 4.713441 5.447610 4.519353 4.517052 4.556992 6.040881 6.893015 6.768621 1.788325 0.000000 7.524232 3.235635 7.083425 2.787904 2.815038 3.117778 4.197066 4.093182 5.175250 2.204401 5.007219 6.585401 1.104497 8.935353 9.861497 3.881602 2.397102 3.921655 2.478940 4.718262 4.428110 4.894616 3.833938 5.160258 5.238134 4.667520 5.850132 5.578676 1.795069 1.789058 0.000000 2.122505 7.069944 2.711906 6.498027 7.147898 8.022873 5.215101 8.901579 4.106757 7.291822 9.965919 2.716415 8.687772 1.105307 2.201651 6.501195 7.905248 7.515828 8.776917 5.136435 5.485616 8.370565 9.511555 4.534830 4.291840 10.617606 10.675686 9.605147 9.302659 8.755932 9.252141 0.000000 2.120722 6.512281 2.682193 6.418017 7.355209 8.132508 5.030555 9.239370 4.112822 7.000046 10.208861 2.702856 8.492162 1.104913 2.201239 6.948081 8.171871 7.542239 8.709746 5.119891 4.930992 8.894577 9.899756 4.306389 4.715485 10.714256 11.046729 9.790874 8.949181 8.750603 9.086647 1.789183 0.000000 2.676658 6.874871 4.655669 7.301414 8.363417 9.455443 6.198648 10.606027 4.899996 7.543185 11.777827 3.994937 8.894558 2.177585 1.103269 8.011099 8.933632 9.105498 9.953721 6.642401 6.156364 10.310687 11.059154 4.579878 5.315900 12.221304 12.616726 11.547309 9.180048 8.975462 9.719738 3.114611 2.548658 0.000000 2.678779 7.405668 4.674317 7.372636 8.182591 9.362434 6.350323 10.314265 4.895671 7.815235 11.569193 4.005223 9.081913 2.178823 1.103425 7.627720 8.691120 9.084918 10.013599 6.656405 6.609931 9.863428 10.714059 4.795685 4.944629 12.137915 12.294481 11.391700 9.525233 8.980926 9.875212 2.550797 3.115115 1.789230 0.000000 3.398619 8.246678 4.888787 8.290224 9.174586 10.176327 7.065116 11.187579 5.799591 8.769173 12.303383 4.587122 10.158395 2.165674 1.105366 8.650595 9.828743 9.723782 10.808420 7.257221 7.123072 10.741146 11.724261 5.777204 6.087028 12.868852 13.068302 11.977359 10.570023 10.213558 10.894826 2.552006 2.551813 1.791214 1.791159 0.000000 C11H21NO3 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,15,13,8,14,6,9,5,7,10,12,4,2,3,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s2s4;s8;s1s3s9;s10;s1;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8625462 0.2141465 0.1798409 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= 8778 NPrTT= 43743 LenC2= 7582 LenP2D= 24109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.55D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.872262836150 -710.744819152753 0.127443683397 -711.124404723233 -0.379585570480 -711.044682584766 0.079722138467 -711.256492013239 -0.211809428473 -711.299392893850 -0.042900880612 -711.299742348329 -0.000349454479 -711.299997483261 -0.000255134932 -711.300016538034 -0.000019054773 -711.299952429146 0.000064108888 -711.299951905502 0.000000523644 -711.299952711019 -0.000000805516 -711.299952719668 -0.000000008650 -711.299952758134 -0.000000038465 -711.299952759160 -0.000000001026 -711.299952759175 -0.000000000015 -711.299952759183 -0.000000000008 -711.299952759169 0.000000000015 -711.299952759 18 7.077930999175e+02 -3.665081220124e+03 1.243318272627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257628. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.63D+02 6.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 4.19D+01 1.63D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 9.80D-02 2.90D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 2.57D-05 4.30D-04. 50 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 1.37D-09 2.72D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 9.83D-14 2.37D-08. 1 vectors produced by pass 6 Test12= 7.85D-15 1.00D-09 XBig12= 7.84D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.948 -3.350 137.924 2.999 1.319 106.636 222.875 -15.936 240.073 10.230 1.256 186.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749.200S 2017-07-28T23:43:04.000+02:00 -18.80208 -18.75806 -18.72058 -14.02736 -10.02628 -9.99114 -9.95489 -9.94192 -9.93139 -9.91044 -9.90288 -9.90267 -9.89845 -9.89466 -9.88887 -1.00355 -0.93549 -0.92605 -0.84987 -0.73084 -0.71819 -0.69610 -0.66901 -0.65762 -0.60517 -0.58628 -0.56438 -0.53136 -0.50511 -0.48460 -0.45834 -0.44071 -0.43524 -0.42768 -0.41433 -0.40896 -0.40004 -0.39757 -0.38304 -0.36994 -0.36476 -0.35530 -0.35446 -0.35094 -0.34328 -0.34078 -0.32916 -0.32040 -0.31697 -0.31344 -0.30518 -0.29996 -0.29695 -0.29427 -0.29047 -0.25425 -0.22583 -0.19965 -0.19140 -0.04364 -0.01587 0.05582 0.06529 0.07490 0.08400 0.08831 0.09589 0.09847 0.10224 0.11643 0.12406 0.12834 0.13562 0.14226 0.14318 0.14712 0.15514 0.16130 0.16429 0.16732 0.17119 0.17245 0.17708 0.18464 0.18752 0.19114 0.19240 0.20063 0.20322 0.21125 0.22188 0.22677 0.23221 0.24982 0.25457 0.25913 0.26693 0.26922 0.27024 0.27192 0.27616 0.28460 0.29751 0.30261 0.31171 0.32192 0.32469 0.32818 0.34206 0.35280 0.35950 0.37538 0.39535 0.40100 0.41811 0.42652 0.43134 0.43658 0.43836 0.45392 0.47313 0.48111 0.48416 0.50251 0.50818 0.52053 0.54237 0.54619 0.57352 0.66085 0.66748 0.69402 0.72582 0.75460 0.76830 0.77887 0.80324 0.83041 0.84394 0.84790 0.85960 0.86668 0.87502 0.88608 0.92192 0.92784 0.93752 0.94151 0.96519 0.97192 1.00160 1.00893 1.03350 1.05706 1.06689 1.07066 1.07780 1.08073 1.08779 1.09466 1.11375 1.12231 1.14460 1.15688 1.16672 1.18955 1.19928 1.23737 1.26159 1.27700 1.32273 1.36559 1.48151 1.52132 1.64644 1.69111 1.72878 22.38177 22.42692 22.48498 22.49128 22.55513 22.58506 22.61683 22.62133 22.63596 22.65838 22.67344 31.50148 41.50621 41.54535 41.56971 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 34 35 36 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 H H H H H H H -0.260248 -0.293754 -0.254046 -0.103322 -0.401659 -0.332337 -0.384443 -0.333276 -0.505900 0.225197 -0.691366 0.257831 -0.795691 -0.226080 -0.672086 0.216709 0.225636 0.202639 0.199316 0.236597 0.263757 0.196230 0.193125 0.295807 0.235550 0.212583 0.218805 0.215171 0.266805 0.233498 0.231271 0.224841 0.230150 0.233226 0.228950 0.210516 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 O O O N C C C C C C C C C C C -0.260248 -0.293754 -0.254046 -0.103322 0.040687 0.069617 0.115910 0.056079 0.025457 0.225197 -0.044807 0.257831 -0.064116 0.228911 0.000605 0.00000 5.80965756e-01 -7.65609075e-01 1.11550098e+00 1.68948243e+02 -3.34956889e+00 1.37923548e+02 2.99942918e+00 1.31931262e+00 1.06635927e+02 -11.4767 -0.0009 -0.0007 -0.0005 2.4178 3.4208 10.3398 21.7403 43.7477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3936 21.4625 43.7179 44.1833 53.5742 65.8535 72.1670 85.6684 120.0422 123.0473 154.9181 157.4997 182.7917 213.0996 237.8317 248.1431 251.5736 291.6848 340.4184 367.7767 381.9856 415.2700 453.5981 480.2653 561.9657 577.4014 612.3853 686.6748 732.9268 753.0594 773.1385 787.5625 798.2531 815.2782 900.2898 917.2410 925.7530 962.1159 997.5688 1018.7903 1022.7195 1032.3030 1047.7908 1063.5238 1067.9035 1111.1966 1113.0340 1129.3095 1134.7541 1149.4576 1179.1001 1220.0905 1237.5533 1247.5891 1264.6664 1278.9912 1289.0230 1293.8666 1315.0222 1339.3178 1355.1424 1358.8868 1375.0639 1376.1900 1393.5522 1400.3391 1416.2994 1441.4830 1447.7645 1458.5832 1462.8944 1466.9594 1472.1781 1474.1830 1476.2149 1479.0847 1483.2029 1486.8717 1489.9170 1590.6476 1629.7694 2963.4195 2975.1138 2977.0028 2986.6796 2988.1504 2992.6063 2996.1259 3005.4510 3009.8650 3028.3199 3033.9020 3062.1936 3068.4067 3073.2894 3075.0417 3076.4544 3077.6594 3092.6298 3099.7304 3108.2227 3128.4073 4.2357 4.3569 2.5985 3.2920 2.5873 3.5210 1.8856 4.2631 2.5072 3.1477 1.5195 1.4442 2.5216 3.9605 1.1456 2.4157 1.5582 3.1082 4.0861 3.5575 2.3076 3.2040 3.4631 3.3488 2.9694 3.1553 4.6627 4.5901 1.0773 3.7737 1.4316 1.2372 1.1008 3.2840 1.7514 2.8964 1.5620 2.2414 2.5139 2.2927 2.4281 1.7263 2.5668 2.6369 2.5590 2.3145 2.2593 1.7724 1.4751 2.6907 1.9963 1.5163 1.8502 1.1404 1.2846 1.3016 1.1113 1.5560 1.3149 1.4409 1.3654 1.4003 1.4251 1.2145 1.2135 1.2675 2.3857 1.1264 1.0834 1.0784 1.0402 1.0879 1.0877 1.0607 1.0621 1.0434 1.1066 1.0688 1.1062 5.6909 9.5194 1.0590 1.0497 1.0470 1.0604 1.0418 1.0662 1.0359 1.0995 1.0582 1.0595 1.0999 1.1009 1.1066 1.1007 1.0978 1.0995 1.0956 1.0985 1.1034 1.1025 1.0982 0.0002 0.0012 0.0029 0.0038 0.0044 0.0090 0.0058 0.0184 0.0213 0.0281 0.0215 0.0211 0.0496 0.1060 0.0382 0.0876 0.0581 0.1558 0.2790 0.2835 0.1984 0.3255 0.4198 0.4551 0.5525 0.6198 1.0302 1.2752 0.3410 1.2609 0.5042 0.4521 0.4133 1.2861 0.8364 1.4357 0.7887 1.2224 1.4740 1.4021 1.4964 1.0839 1.6603 1.7573 1.7195 1.6838 1.6491 1.3318 1.1191 2.0946 1.6352 1.3299 1.6696 1.0458 1.2105 1.2544 1.0880 1.5348 1.3397 1.5228 1.4774 1.5235 1.5876 1.3552 1.3884 1.4644 2.8195 1.3790 1.3379 1.3517 1.3116 1.3793 1.3890 1.3581 1.3637 1.3449 1.4343 1.3921 1.4468 8.4836 14.8975 5.4794 5.4744 5.4672 5.5732 5.4810 5.6258 5.4789 5.8513 5.6482 5.7246 5.9647 6.0824 6.1384 6.1251 6.1161 6.1314 6.1143 6.1903 6.2462 6.2757 6.3326 1.3949 0.7854 1.6095 0.1446 0.6845 1.3339 0.5236 5.5846 0.2452 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