Gaussian 09 GINC-KIMIK2066 CBGUSER 000136670 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24336.inp" -scrdir="/scratch/" chk=000136670.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 000136670 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 16 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 15.9949146 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 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 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 1 2 2 2 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 3 6 7 8 5 12 13 5 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2319 1.5493 1.5376 1.538 1.5443 1.5315 1.0976 1.0938 1.5459 1.5345 1.5341 1.5395 1.0927 1.0956 1.0967 1.0956 1.0957 1.0956 1.096 1.0949 1.0964 1.0944 1.096 1.096 1.0959 1.0962 1.0962 1.0962 1.0954 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 2 2 2 5 5 12 5 5 5 9 9 10 1 1 3 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 5 12 13 12 13 13 9 10 11 10 11 11 3 4 4 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.2851 111.8115 107.6755 110.0281 108.1172 107.76 117.3739 109.4462 107.8452 106.4244 109.0446 106.1701 110.9314 108.9074 109.4358 110.3686 108.3399 108.8245 121.6043 120.7281 117.6673 113.3238 110.8752 110.613 108.2478 106.2204 107.2751 111.2036 111.5296 110.6538 107.7824 107.7121 107.7951 111.1172 112.4429 110.8362 107.7608 107.481 106.9679 112.7106 110.7589 111.0089 107.3855 106.9798 107.7642 111.2362 111.2029 111.5177 107.5433 107.5821 107.5601 110.8903 111.8605 111.22 107.1392 107.9505 107.5816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 12 12 13 13 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 4 1 4 1 4 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -62.0318 59.3322 174.415 174.4771 -64.159 50.9238 56.2892 177.6532 -67.264 69.35 -52.6133 -171.4952 -166.148 71.8887 -46.9932 -48.7049 -170.6682 70.4499 -57.6982 -178.0427 61.9699 178.1039 57.7595 -62.228 60.4392 -59.9053 -179.8927 57.5582 -63.3274 176.9997 177.8983 57.0127 -62.6601 -63.2088 175.9056 56.2328 33.5654 -146.6375 -89.3555 90.4417 156.5084 -23.6944 -120.1919 60.0091 1.4705 -178.3285 120.3223 -59.4767 -68.846 51.4881 171.1636 170.3514 -69.3145 50.361 51.2941 171.6283 -68.6963 178.8015 -61.3559 58.6975 -59.1944 60.6482 -179.2984 59.5679 179.4104 -60.5362 -55.751 63.7864 -175.8879 -176.8207 -57.2833 63.0425 63.1521 -177.3105 -56.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5467 LenP2D= 18735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00200 0.00253 0.00262 0.00292 0.00309 0.00321 0.00444 0.00849 0.02972 0.03536 0.04492 0.04679 0.04885 0.05083 0.05114 0.05254 0.05360 0.05397 0.05410 0.05441 0.05510 0.05519 0.05547 0.05571 0.05586 0.05613 0.05667 0.05791 0.05847 0.10328 0.13376 0.14066 0.14720 0.14926 0.15209 0.15478 0.15684 0.15950 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16015 0.16046 0.16105 0.16150 0.16195 0.16691 0.23878 0.25063 0.26474 0.27635 0.28057 0.28547 0.28656 0.28972 0.29138 0.29404 0.30573 0.33717 0.33940 0.33964 0.34050 0.34081 0.34104 0.34109 0.34114 0.34125 0.34128 0.34131 0.34144 0.34161 0.34175 0.34196 0.34264 0.34316 0.34361 0.34505 0.34591 0.41028 0.83830 RFO step: Lambda=-5.64114153D-07. 1 2 3 0.00200560 0.00000282 0.00000000 0.00000205 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.38411 2.94416 2.93470 2.93673 2.93305 2.89922 2.10160 2.09778 2.94461 2.95339 2.92631 2.93485 2.08238 2.09300 2.09147 2.09246 2.09021 2.09248 2.09351 2.08390 2.09057 2.08915 2.08797 2.08965 2.08973 2.08327 2.08845 2.08997 2.08673 2.08974 1.93589 1.87283 1.93078 1.90031 1.91964 1.90330 2.06753 1.89882 1.90765 1.86071 1.88389 1.83071 1.86137 1.91372 1.95482 1.90584 1.91106 1.91586 2.13563 2.09663 2.05061 1.93346 1.93707 1.92247 1.89503 1.89518 1.87921 1.94472 1.92561 1.94267 1.88173 1.88576 1.88094 1.93978 1.93664 1.92310 1.89376 1.87918 1.88963 1.95492 1.93552 1.90809 1.89239 1.88293 1.88808 1.91919 1.93702 1.93885 1.90228 1.89141 1.87376 1.94404 1.96161 1.90828 1.89040 1.87940 1.87715 -1.13200 0.99500 2.98476 3.07753 -1.07866 0.91111 1.00314 3.13014 -1.16328 1.09231 -1.01425 -3.09376 -3.13387 1.04275 -1.03675 -1.04930 3.12732 1.04782 -1.06479 3.12877 1.04146 3.12194 1.03231 -1.05500 1.02722 -1.06240 3.13347 0.97639 -1.13254 3.05800 3.12101 1.01208 -1.08057 -1.07943 3.09483 1.00218 0.21831 -2.89673 -1.92784 1.24030 2.39640 -0.71864 -1.71068 1.40498 0.35075 -2.81677 2.48210 -0.68542 -1.08217 1.03460 3.11495 3.13441 -1.03200 1.04835 1.03630 -3.13011 -1.04976 -3.06634 -0.96019 1.12312 -1.03276 1.07338 -3.12649 1.06241 -3.11464 -1.03132 -1.04414 1.08088 -3.11913 -3.10521 -0.98019 1.10299 1.08599 -3.07218 -0.98900 0.00003 0.00016 -0.00004 -0.00003 -0.00008 0.00003 -0.00004 -0.00008 -0.00003 -0.00008 -0.00005 -0.00002 -0.00006 0.00001 -0.00006 -0.00002 -0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00010 -0.00002 -0.00006 -0.00007 0.00000 0.00004 0.00010 -0.00005 -0.00003 0.00001 -0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00009 -0.00014 0.00005 0.00004 0.00002 -0.00006 -0.00005 0.00004 0.00001 0.00000 0.00004 -0.00006 -0.00001 0.00003 0.00001 -0.00005 -0.00003 0.00005 0.00006 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00008 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 0.00006 0.00004 0.00007 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00038 -0.00015 0.00006 -0.00027 -0.00019 -0.00013 -0.00019 -0.00022 -0.00031 0.00001 -0.00004 -0.00005 0.00000 -0.00022 -0.00006 -0.00002 -0.00008 -0.00011 -0.00006 -0.00015 -0.00001 -0.00012 -0.00004 -0.00009 -0.00002 -0.00006 -0.00014 -0.00007 -0.00001 0.00022 -0.00025 0.00007 -0.00027 0.00007 0.00013 0.00006 -0.00020 0.00018 -0.00003 -0.00018 0.00019 0.00022 0.00012 -0.00071 0.00028 -0.00010 0.00021 -0.00008 0.00004 0.00007 0.00002 -0.00012 -0.00009 -0.00030 0.00039 0.00011 0.00000 0.00031 -0.00036 -0.00001 0.00008 -0.00001 -0.00022 -0.00008 0.00012 0.00037 0.00011 -0.00030 -0.00009 -0.00014 -0.00003 0.00018 0.00002 0.00007 -0.00008 -0.00017 0.00013 0.00006 0.00011 -0.00005 -0.00012 -0.00023 0.00005 0.00017 0.00007 0.00008 -0.00230 -0.00246 -0.00225 -0.00195 -0.00211 -0.00190 -0.00200 -0.00216 -0.00195 -0.00024 0.00020 0.00020 -0.00058 -0.00013 -0.00014 -0.00054 -0.00009 -0.00010 0.00102 0.00083 0.00086 0.00104 0.00085 0.00089 0.00104 0.00084 0.00088 0.00071 0.00045 0.00079 0.00110 0.00083 0.00118 0.00089 0.00063 0.00097 0.00183 0.00109 0.00208 0.00134 0.00196 0.00121 0.00060 0.00133 0.00112 0.00185 0.00100 0.00172 0.00120 0.00127 0.00125 0.00079 0.00086 0.00084 0.00043 0.00050 0.00048 -0.00030 -0.00038 -0.00047 0.00019 0.00011 0.00002 0.00037 0.00028 0.00020 -0.00216 -0.00219 -0.00220 -0.00193 -0.00196 -0.00197 -0.00233 -0.00237 -0.00238 0.00002 0.00015 -0.00011 -0.00004 -0.00012 0.00010 -0.00006 -0.00007 0.00023 -0.00006 -0.00024 0.00000 -0.00003 0.00004 -0.00005 0.00000 -0.00002 -0.00005 -0.00007 -0.00003 0.00006 0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00003 0.00033 -0.00013 -0.00009 -0.00014 0.00012 -0.00010 -0.00009 0.00008 -0.00029 0.00025 0.00014 -0.00007 -0.00007 -0.00048 0.00072 -0.00012 0.00014 -0.00021 0.00001 -0.00055 0.00053 0.00018 0.00015 -0.00017 -0.00042 0.00024 0.00002 -0.00001 0.00006 -0.00012 -0.00007 0.00005 0.00008 -0.00010 -0.00022 0.00017 0.00035 0.00006 -0.00024 0.00013 -0.00008 0.00017 -0.00008 -0.00022 0.00007 0.00003 -0.00035 -0.00005 0.00018 -0.00002 0.00024 0.00000 0.00020 -0.00006 0.00010 -0.00013 -0.00013 -0.00100 -0.00066 -0.00086 -0.00094 -0.00060 -0.00080 -0.00068 -0.00035 -0.00055 0.00198 0.00230 0.00229 0.00194 0.00225 0.00224 0.00180 0.00211 0.00210 -0.00028 -0.00023 -0.00030 -0.00052 -0.00047 -0.00054 -0.00052 -0.00047 -0.00054 0.00248 0.00226 0.00260 0.00292 0.00270 0.00303 0.00276 0.00254 0.00287 -0.00033 -0.00017 -0.00058 -0.00042 -0.00068 -0.00052 0.00165 0.00150 0.00122 0.00107 0.00110 0.00095 -0.00018 -0.00025 -0.00010 0.00048 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-0.00251 -0.00249 0.00174 0.00250 0.00249 0.00136 0.00212 0.00210 0.00126 0.00202 0.00200 0.00074 0.00060 0.00057 0.00053 0.00038 0.00035 0.00052 0.00037 0.00034 0.00320 0.00271 0.00339 0.00402 0.00353 0.00421 0.00365 0.00317 0.00385 0.00150 0.00092 0.00151 0.00092 0.00128 0.00069 0.00226 0.00283 0.00234 0.00292 0.00210 0.00268 0.00102 0.00102 0.00115 0.00128 0.00128 0.00140 0.00116 0.00116 0.00128 0.00231 0.00224 0.00218 0.00238 0.00231 0.00226 0.00253 0.00245 0.00240 -0.00173 -0.00148 -0.00157 -0.00195 -0.00171 -0.00179 -0.00217 -0.00193 -0.00201 2.38418 2.94469 2.93444 2.93675 2.93266 2.89914 2.10142 2.09753 2.94462 2.95302 2.92608 2.93480 2.08229 2.09304 2.09120 2.09240 2.09017 2.09236 2.09333 2.08382 2.09047 2.08917 2.08777 2.08960 2.08963 2.08325 2.08838 2.08981 2.08670 2.08976 1.93645 1.87245 1.93076 1.89990 1.91984 1.90333 2.06749 1.89870 1.90753 1.86094 1.88385 1.83083 1.86152 1.91337 1.95484 1.90600 1.91110 1.91586 2.13556 2.09612 2.05122 1.93366 1.93710 1.92221 1.89430 1.89581 1.87934 1.94471 1.92598 1.94219 1.88165 1.88589 1.88102 1.93946 1.93634 1.92338 1.89448 1.87935 1.88910 1.95496 1.93530 1.90823 1.89249 1.88274 1.88822 1.91915 1.93650 1.93892 1.90251 1.89150 1.87395 1.94392 1.96158 1.90827 1.89068 1.87933 1.87710 -1.13530 0.99187 2.98165 3.07465 -1.08137 0.90841 1.00046 3.12763 -1.16578 1.09406 -1.01175 -3.09127 -3.13251 1.04487 -1.03465 -1.04804 3.12934 1.04982 -1.06405 3.12936 1.04202 3.12247 1.03269 -1.05465 1.02774 -1.06203 3.13381 0.97959 -1.12983 3.06139 3.12503 1.01561 -1.07636 -1.07578 3.09799 1.00602 0.21982 -2.89581 -1.92633 1.24123 2.39768 -0.71794 -1.70842 1.40782 0.35309 -2.81385 2.48420 -0.68274 -1.08115 1.03562 3.11610 3.13569 -1.03072 1.04976 1.03745 -3.12896 -1.04848 -3.06402 -0.95796 1.12531 -1.03038 1.07569 -3.12423 1.06494 -3.11218 -1.02892 -1.04587 1.07940 -3.12070 -3.10716 -0.98190 1.10119 1.08381 -3.07411 -0.99102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000037 0.008340 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210466e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 3 6 7 8 5 12 13 5 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2616 1.558 1.553 1.5541 1.5521 1.5342 1.1121 1.1101 1.5582 1.5629 1.5485 1.5531 1.1019 1.1076 1.1068 1.1073 1.1061 1.1073 1.1078 1.1028 1.1063 1.1055 1.1049 1.1058 1.1058 1.1024 1.1052 1.106 1.1043 1.1058 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 3 3 6 6 7 2 2 2 5 5 12 5 5 5 9 9 10 1 1 3 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 5 12 13 12 13 13 9 10 11 10 11 11 3 4 4 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.9185 107.3052 110.6258 108.8798 109.9874 109.0513 118.4607 108.7943 109.3 106.6111 107.9388 104.892 106.6485 109.6484 112.003 109.1968 109.4957 109.7705 122.3628 120.1282 117.4915 110.7791 110.9859 110.1493 108.5772 108.586 107.6706 111.4241 110.3292 111.3069 107.8154 108.0462 107.7702 111.1413 110.9614 110.1857 108.5044 107.669 108.2681 112.0089 110.8969 109.3257 108.4259 107.8842 108.1789 109.9616 110.9829 111.0878 108.9926 108.3697 107.3588 111.3855 112.3921 109.3364 108.3119 107.6816 107.5526 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 12 12 13 13 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 4 1 4 1 4 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -64.8587 57.0092 171.0141 176.3297 -61.8024 52.2025 57.4759 179.3438 -66.6513 62.585 -58.1124 -177.2592 -179.5575 59.7452 -59.4017 -60.1202 179.1825 60.0356 -61.0081 179.2651 59.6711 178.874 59.1472 -60.4469 58.8555 -60.8713 179.5347 55.9433 -64.8896 175.2105 178.8208 57.9879 -61.912 -61.8466 177.3205 57.4206 12.5084 -165.9704 -110.457 71.0642 137.3039 -41.1749 -98.0148 80.4996 20.0965 -161.3891 142.2138 -39.2718 -62.0038 59.2784 178.4737 179.5887 -59.1291 60.0662 59.3755 -179.3423 -60.1471 -175.6882 -55.0151 64.3502 -59.173 61.5002 -179.1346 60.8714 -178.4555 -59.0903 -59.825 61.9296 -178.7132 -177.9153 -56.1606 63.1965 62.2225 -176.0228 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989497 0.000000 2.416720 1.549307 0.000000 2.419404 3.960537 2.633286 0.000000 1.231879 2.632104 1.531535 1.545913 0.000000 2.945394 1.537578 2.548332 4.689929 3.159126 0.000000 4.486355 1.537975 2.556637 5.112810 3.966702 2.519778 0.000000 3.254451 1.544296 2.497621 4.147165 3.033946 2.495143 2.489813 0.000000 3.481383 4.246456 3.133713 1.534548 2.537652 5.325795 5.188423 4.036626 0.000000 2.701300 5.089779 3.932815 1.534078 2.506031 5.522165 6.409225 5.099331 2.519319 0.000000 3.464785 4.636666 3.101050 1.539526 2.518703 5.360205 5.518986 5.202153 2.492327 2.499534 0.000000 2.893379 2.176530 1.097577 3.091476 2.121525 2.779607 2.828899 3.458444 3.851539 4.351767 3.059673 0.000000 3.252820 2.153006 1.093818 2.672773 2.152975 3.474553 2.698200 2.757415 2.679091 4.151567 3.010230 1.752083 0.000000 2.348575 2.210965 2.912593 4.488446 2.965200 1.092650 3.484904 2.687325 5.233555 5.037263 5.351177 3.271034 3.903572 0.000000 3.246818 2.182884 2.745787 4.889444 3.407562 1.095589 2.870843 3.459294 5.728111 5.735268 5.271523 2.526154 3.725760 1.773100 0.000000 3.935823 2.180414 3.499927 5.718887 4.200133 1.096701 2.668836 2.824589 6.228283 6.539137 6.425404 3.743584 4.301998 1.751025 1.765413 0.000000 4.959525 2.187390 2.800295 5.101257 4.225254 3.483603 1.095628 2.740355 4.886781 6.499995 5.455580 3.184132 2.489911 4.348102 3.864473 3.697549 0.000000 5.142985 2.191528 3.516709 6.031974 4.804669 2.763912 1.095707 2.740824 6.056939 7.245799 6.555470 3.834499 3.714272 3.714342 3.249451 2.457726 1.770378 0.000000 4.833297 2.180447 2.825657 5.427165 4.295096 2.786598 1.095591 3.459431 5.695857 6.749545 5.558382 2.656623 3.046572 3.840383 2.703740 2.986381 1.769491 1.770491 0.000000 3.822110 2.192206 2.722361 4.067713 3.308149 3.465619 2.764160 1.096038 3.568465 5.138438 5.089180 3.746381 2.532289 3.717547 4.325443 3.826324 2.560481 3.127148 3.771703 0.000000 2.651014 2.207867 2.789273 3.805383 2.731362 2.739516 3.469591 1.094904 3.815499 4.465659 5.073304 3.783055 3.200847 2.475382 3.715571 3.194537 3.774766 3.742594 4.339662 1.769819 0.000000 4.125686 2.188943 3.468826 5.233234 4.070485 2.762215 2.702460 1.096405 5.084782 6.118725 6.287732 4.322616 3.738848 3.005235 3.803014 2.648492 3.040124 2.493205 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-0.24206 -0.25725 -0.35877 -0.29619 -0.95913 -0.22375 0.70247 0.13084 -0.26378 -1.44542 -0.41326 -0.23846 1.58771 -0.75507 -0.75255 -0.10574 0.37289 -0.61901 0.59460 -0.11166 -0.20802 -0.02004 0.13451 -0.03618 -0.07981 -0.07992 -0.04422 -0.01235 -0.14009 0.05136 -0.04025 -0.03409 0.00646 -0.06633 -0.00414 -0.00964 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13247 0.85918 0.97362 0.85562 1.33937 1.08452 0.97009 0.41634 0.20018 0.34725 1.17437 0.81405 0.72788 0.45903 0.84030 0.86833 0.85831 0.00103 -0.03085 -0.02734 1.17424 0.81403 0.72406 0.66788 0.87422 0.90682 0.91287 0.07555 0.18935 0.20408 1.17434 0.81393 0.72798 0.49039 0.85954 0.87461 0.85790 0.04223 -0.01618 -0.02444 1.17468 0.81370 0.79169 0.39499 0.92928 0.86120 0.65107 0.03213 0.01552 0.17921 1.17423 0.81425 0.72537 0.69640 0.92082 0.88705 0.91452 0.20641 0.16383 0.23278 1.17425 0.81422 0.72680 0.69668 0.89861 0.89719 0.92092 0.19440 0.18704 0.22342 1.17424 0.81423 0.72471 0.70244 0.92552 0.92410 0.86765 0.23459 0.23785 0.13781 1.17423 0.81425 0.72579 0.69871 0.92999 0.89230 0.89880 0.23314 0.17860 0.18171 1.17423 0.81426 0.72561 0.69445 0.88973 0.90094 0.92974 0.18793 0.15565 0.24909 1.17423 0.81425 0.72609 0.69884 0.92224 0.91608 0.88054 0.21725 0.22692 0.15083 0.51157 0.25225 0.51884 0.25774 0.51108 0.22100 0.51629 0.28118 0.51586 0.28545 0.51576 0.27641 0.51426 0.26392 0.51545 0.27192 0.51681 0.27903 0.51569 0.23938 0.51516 0.27152 0.51679 0.27402 0.51486 0.25198 0.51291 0.26154 0.51502 0.28057 0.51286 0.25779 0.51266 0.25740 0.51484 0.25819 0.51730 0.25846 0.51296 0.26391 0.4816 2.6407 -0.3941 2.7131 -68.0105 -75.7551 -69.8023 1.3751 -0.3280 0.1398 3.1788 -4.5658 1.3870 1.3751 -0.3280 0.1398 9.9317 -1.0794 -5.7342 1.6768 -2.3761 1.7765 2.1121 -6.3347 -0.0724 1.6655 -2021.4571 -548.5524 -421.7644 16.9086 -13.1751 -1.3620 1.6555 7.3745 -0.3604 -442.6256 -418.7570 -160.4222 2.4839 -3.9383 -4.7732 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 0 136.1064 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.979251 0.000000 2.453080 1.557982 0.000000 2.448104 4.054151 2.643659 0.000000 1.261616 2.656929 1.534204 1.558220 0.000000 3.091474 1.552978 2.562571 4.722263 3.216677 0.000000 4.485944 1.554051 2.506551 5.126908 3.947774 2.527586 0.000000 3.145892 1.552104 2.557338 4.482761 3.140799 2.543339 2.529575 0.000000 3.294524 4.538181 3.284572 1.562864 2.503200 5.547056 5.479749 4.548287 0.000000 2.772080 5.193732 3.938162 1.548537 2.539432 5.534953 6.435548 5.522319 2.536153 0.000000 3.665915 4.552638 3.000699 1.553053 2.579409 5.218362 5.270004 5.351256 2.544527 2.537108 0.000000 3.074605 2.186447 1.112121 2.950014 2.136849 2.766615 2.736987 3.513334 3.888163 4.163972 2.776570 0.000000 3.227259 2.191549 1.110099 2.750378 2.152957 3.514482 2.663115 2.847878 2.913568 4.244379 2.952299 1.761731 0.000000 2.401477 2.200056 2.837164 4.432486 2.922312 1.101947 3.498598 2.795456 5.339086 4.971599 5.155394 3.149883 3.875209 0.000000 3.614028 2.206914 2.806569 4.902094 3.551625 1.107570 2.777421 3.516333 5.923324 5.698650 5.094418 2.549683 3.778134 1.794059 0.000000 3.995306 2.195626 3.524294 5.768670 4.237377 1.106757 2.761480 2.787153 6.482274 6.570578 6.299929 3.772142 4.355524 1.793498 1.787680 0.000000 4.914152 2.213195 2.766689 5.167343 4.209398 3.508139 1.107282 2.779834 5.232647 6.599023 5.262775 3.122239 2.454103 4.373143 3.807195 3.781421 0.000000 5.154840 2.198379 3.484550 6.106227 4.818577 2.762152 1.106094 2.779300 6.426813 7.348082 6.342782 3.749543 3.702567 3.778142 3.112350 2.533433 1.788561 0.000000 4.881220 2.211723 2.753664 5.296493 4.235277 2.788254 1.107294 3.508547 5.854562 6.589188 5.143881 2.516259 2.982773 3.806467 2.578681 3.126009 1.792154 1.788056 0.000000 3.666985 2.208314 2.785446 4.469515 3.406810 3.517919 2.799900 1.107837 4.178872 5.646012 5.304249 3.809490 2.628364 3.811382 4.381464 3.812458 2.592512 3.165442 3.817981 0.000000 2.487523 2.202202 2.852941 4.201531 2.861721 2.781133 3.501667 1.102753 4.305093 4.983266 5.321375 3.850756 3.297116 2.579314 3.809074 3.120824 3.811355 3.782715 4.374501 1.794109 0.000000 4.054770 2.194965 3.519273 5.575762 4.186914 2.802808 2.748145 1.106280 5.638914 6.569753 6.411299 4.354997 3.821545 3.168814 3.814606 2.590299 3.085251 2.536451 3.778105 1.787493 1.790179 0.000000 3.740246 4.184453 3.014013 2.227043 2.777865 5.421841 4.868708 4.192973 1.105529 3.516952 2.809353 3.663191 2.306248 5.425759 5.807047 6.291085 4.442561 5.822304 5.279208 3.631098 4.207087 5.247663 0.000000 3.135333 4.674189 3.688832 2.212516 2.737895 5.626025 5.768605 4.345117 1.104905 2.781540 3.515398 4.483853 3.444547 5.288302 6.175411 6.471986 5.560601 6.599527 6.304120 3.983283 3.900818 5.382934 1.793096 0.000000 4.244525 5.598517 4.267523 2.192984 3.474755 6.590613 6.462818 5.644595 1.105794 2.765575 2.774838 4.724042 3.827706 6.366829 6.892035 7.553303 6.151322 7.443745 6.762307 5.220219 5.396606 6.730917 1.787684 1.790519 0.000000 3.852027 6.145303 4.794499 2.188620 3.504055 6.584669 7.296209 6.453717 2.764031 1.105838 2.783298 4.963513 4.922178 6.064476 6.707372 7.632376 7.353498 8.256536 7.415709 6.452431 5.947718 7.526036 3.786757 3.108779 2.531988 0.000000 2.543041 5.298536 4.269994 2.199069 2.751034 5.583181 6.674769 5.351011 2.797485 1.102417 3.506739 4.707153 4.629091 4.878316 5.925088 6.530898 6.863731 7.489385 6.978824 5.510289 4.629159 6.344332 3.820289 2.588176 3.142825 1.797693 0.000000 2.915960 5.340042 4.148290 2.202465 2.829883 5.397307 6.584412 5.878376 3.512429 1.105161 2.785551 4.146465 4.664158 4.781798 5.398710 6.445618 6.903177 7.470533 6.603580 6.174876 5.349555 6.870994 4.389053 3.808085 3.780959 1.792919 1.778680 0.000000 3.776555 4.664337 3.213531 2.210828 2.846812 5.025754 5.379114 5.679496 3.521855 2.817162 1.105965 2.670675 3.467431 4.944171 4.701340 6.122963 5.566638 6.415951 5.080765 5.824261 5.643454 6.678912 3.825215 4.385688 3.803524 3.180324 3.822606 2.611872 0.000000 4.109877 4.243055 2.733515 2.222151 2.877899 5.125026 4.665643 5.106482 2.786423 3.517400 1.104252 2.460582 2.382221 5.286980 4.986820 6.147040 4.510061 5.768457 4.499005 4.936846 5.297984 6.125587 2.597317 3.816562 3.102526 3.785833 4.383045 3.826331 1.791633 0.000000 4.529875 5.621168 4.064369 2.184534 3.529216 6.314906 6.304328 6.324865 2.798280 2.740349 1.105842 3.866259 3.882675 6.205634 6.188430 7.397738 6.204070 7.388668 6.172317 6.181977 6.246899 7.405163 3.178119 3.804618 2.571535 2.525354 3.768046 3.077872 1.785770 1.782918 0.000000 1.8304276 0.6108353 0.5784508 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5453 LenP2D= 18649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.24D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.248818839245 -467.392908924634 -0.144090085389 -467.560822086616 -0.167913161982 -466.900789748816 0.660032337800 -467.564273249598 -0.663483500782 -467.638044466287 -0.073771216689 -467.638261340496 -0.000216874209 -467.638311990979 -0.000050650483 -467.638313256997 -0.000001266017 -467.638494537667 -0.000181280671 -467.638494810040 -0.000000272373 -467.638494784089 0.000000025951 -467.638494822438 -0.000000038349 -467.638494826166 -0.000000003728 -467.638494826315 -0.000000000149 -467.638494826331 -0.000000000016 -467.638494826 16 4.656211176281e+02 -2.450440657616e+03 8.354294537865e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89491816e-01 1.03894357e+00 -1.55062240e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 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 -0.003055462 -0.039677826 0.005742133 0.002360236 -0.012676935 0.015917934 -0.002325914 0.003889219 -0.000836680 0.007649070 -0.000821857 -0.004852087 -0.000037351 0.034771448 -0.002020902 -0.007156936 -0.003252052 -0.003159738 0.006527038 0.001498710 -0.006969535 -0.001360824 0.000556872 0.004170562 -0.004110828 0.000828468 0.007885645 0.002262711 -0.003104153 0.003414399 -0.004120225 0.000072308 -0.007774003 -0.000762557 0.000214513 -0.009450026 0.002975668 0.008039627 0.000364695 0.006940176 -0.001023841 0.000682045 0.000562077 -0.001654436 -0.007572397 -0.007994448 0.001623406 0.001270823 0.001907648 0.006921240 0.002458894 -0.004343100 -0.003071948 0.002946541 -0.001824681 0.001152971 -0.007764503 0.001948467 0.007205104 0.002878226 0.004135344 -0.004837293 0.000003121 -0.006176706 -0.000863061 0.001935479 -0.003887311 0.005251240 -0.002741858 -0.001581583 -0.001602739 0.006964792 0.006256701 0.000140162 0.000044237 0.005200830 0.004991589 0.000093436 -0.001931019 -0.003368289 0.003755188 -0.001439654 -0.003882336 -0.002894347 0.001698161 -0.004462633 -0.005210513 -0.003864459 0.005590024 -0.001528202 0.005548929 0.001552501 0.002246642 0.039677826 0.007151610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.645535973376 -467.645759784126 -0.000223810751 -467.645758341261 0.000001442866 -467.645760438796 -0.000002097536 -467.645824845204 -0.000064406408 -467.645825083348 -0.000000238143 -467.645825031948 0.000000051400 -467.645825139185 -0.000000107237 -467.645825153515 -0.000000014330 -467.645825153595 -0.000000000081 -467.645825153601 -0.000000000006 -467.645825154 11 4.650659148761e+02 -2.433319336972e+03 8.272406564140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 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 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 -18.750755 -9.983001 -9.923005 -9.912113 -9.901972 -9.893624 -9.892080 -9.879231 -9.878061 -9.870412 -9.867373 -0.946870 -0.747763 -0.736386 -0.650100 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1.122903 1.135714 1.147021 1.148908 1.155724 1.172018 1.185712 1.198420 1.220951 1.264579 1.279629 1.287723 1.304171 1.307002 1.355483 1.453743 1.709368 22.434048 22.549045 22.586951 22.623313 22.639823 22.652987 22.653655 22.668895 22.693155 22.705455 41.559524 29.116539 15.956135 15.959325 15.961376 15.955107 15.956706 15.956545 15.956483 15.956477 15.956523 15.956483 2.628418 1.409516 1.337855 1.418439 1.341597 1.381374 1.337505 1.327179 1.467439 1.391268 1.518263 1.082997 0.982098 1.137903 0.977924 1.059501 1.290026 1.033013 1.253090 1.021213 1.141374 1.271354 1.082233 1.153805 1.283768 1.173625 1.237096 1.359428 1.496441 1.354942 1.325032 1.304278 2.265261 2.025495 1.038323 1.038217 1.145673 1.154644 1.073611 1.091864 1.164978 1.155959 1.155639 1.017225 1.145514 1.363676 1.071887 0.916519 1.130863 0.833509 0.957951 0.880249 1.042528 1.100316 1.291018 1.292237 1.208628 1.244719 1.369167 1.495985 1.477497 1.559580 1.785797 1.280904 1.378614 1.463292 1.353973 1.120896 1.505015 1.441806 1.589905 1.598604 1.464868 1.685498 2.210915 2.243719 1.058544 1.304373 1.310269 1.915996 2.671264 2.630243 2.516023 2.148621 2.096852 1.874289 2.298353 2.295897 1.983668 2.490619 2.021491 1.857170 2.134290 2.219060 2.359704 2.181163 2.672075 2.979435 2.975973 2.936064 3.023386 3.096518 3.119646 3.083896 3.019191 2.865881 2.769968 2.681324 2.732285 2.647768 2.687178 2.644456 2.605109 2.585986 2.634965 2.617014 2.659139 2.657790 2.633012 2.702257 2.716634 2.929137 2.709724 2.779031 2.724653 3.051859 2.978754 5.177453 57.415690 57.404543 57.400305 57.397376 57.397446 57.398508 57.397748 57.392196 57.385537 57.382592 105.843705 4.650659148761D+02 PT1853.300S 2017-07-10T17:01:01.000+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 O 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 -0.178642 0.314880 -0.543100 0.199697 0.156519 -0.735655 -0.733525 -0.743140 -0.727520 -0.721615 -0.727259 0.236176 0.223415 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0.63298 0.68159 0.75982 0.78881 0.81950 0.83504 0.89270 0.91831 0.93289 0.95711 0.97206 0.97765 0.98043 1.02467 1.04132 1.06182 1.07721 1.08647 1.09274 1.12290 1.13571 1.14702 1.14891 1.15572 1.17202 1.18571 1.19842 1.22095 1.26458 1.27963 1.28772 1.30417 1.30700 1.35548 1.45374 1.70937 22.43405 22.54905 22.58695 22.62331 22.63982 22.65299 22.65366 22.66890 22.69316 22.70546 41.55952 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 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 -18.75075 -9.98300 -9.92300 -9.91211 -9.90197 -9.89362 -9.89208 -9.87923 -9.87806 -9.87041 -9.86737 -0.94687 -0.74776 -0.73639 -0.65010 -0.62409 -0.61316 -0.60797 -0.60340 -0.54610 -0.47937 -0.44256 -0.42631 -0.41311 -0.39978 -0.39101 -0.38537 -0.37802 -0.36474 -0.35236 -0.34306 -0.33820 -0.32577 -0.32262 -0.31767 -0.31404 -0.31173 -0.30291 -0.28860 -0.28584 -0.27779 -0.27398 -0.27345 -0.19046 -0.06085 0.06051 0.08532 0.10225 0.11135 0.11347 0.11711 0.11857 0.12919 0.13439 0.13837 0.14396 0.14621 0.15364 0.16357 0.16506 0.16971 0.17296 0.17351 0.17944 0.18580 0.20050 0.20437 0.21181 0.21537 0.23206 0.23718 0.24077 0.25240 0.25961 0.28046 0.28531 0.29282 0.29671 0.29806 0.30266 0.30873 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85915 0.97418 0.87365 1.34678 1.04324 0.98103 0.43344 0.24213 0.32662 1.17441 0.81404 0.72567 0.48037 0.83238 0.85832 0.85812 0.02039 -0.03664 -0.02240 1.17428 0.81403 0.72220 0.68385 0.87111 0.89771 0.90433 0.06384 0.19989 0.20490 1.17439 0.81394 0.72503 0.51964 0.85193 0.86454 0.84911 0.05302 -0.01173 -0.02032 1.17474 0.81369 0.79110 0.41064 0.93276 0.80542 0.67678 0.01516 0.04272 0.15643 1.17426 0.81427 0.72328 0.70972 0.91920 0.87888 0.90503 0.22310 0.16408 0.21284 1.17429 0.81423 0.72533 0.70500 0.89830 0.89025 0.90556 0.20614 0.18662 0.21194 1.17426 0.81427 0.72310 0.71109 0.92102 0.92176 0.86035 0.22526 0.23780 0.13780 1.17428 0.81427 0.72516 0.70569 0.91977 0.88886 0.88715 0.22505 0.18462 0.17695 1.17426 0.81428 0.72437 0.70404 0.88175 0.89026 0.93227 0.18164 0.15275 0.25207 1.17426 0.81427 0.72440 0.71138 0.92168 0.90793 0.87291 0.21595 0.22438 0.15250 0.50631 0.25810 0.51012 0.26031 0.50767 0.22727 0.51158 0.29461 0.51115 0.28761 0.51145 0.28392 0.51083 0.27141 0.51131 0.28309 0.51142 0.29214 0.50917 0.23552 0.51106 0.28433 0.51225 0.27892 0.50999 0.25481 0.50934 0.27029 0.51081 0.28876 0.50846 0.24919 0.51031 0.27369 0.51063 0.26987 0.51361 0.26476 0.50964 0.27358 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 O 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 -0.212754 0.295336 -0.536163 0.180447 0.180553 -0.724653 -0.717650 -0.726706 -0.701791 -0.707684 -0.719656 0.235592 0.229571 0.265063 0.193807 0.201239 0.204635 0.217753 0.205599 0.196433 0.255319 0.204612 0.208835 0.235200 0.220377 0.200427 0.242353 0.215999 0.219501 0.221631 0.216779 0.00000 2.52755591e-01 9.78722706e-01 -4.62730301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6424 2.4877 -1.1761 2.8257 -68.2239 -74.8632 -71.1708 1.3912 -0.2674 2.2189 3.1954 -3.4439 0.2485 1.3912 -0.2674 2.2189 10.7311 -5.9629 -18.4782 2.2852 -3.8396 -2.4722 3.1612 -5.5016 -7.3514 1.4706 -2100.0180 -529.9497 -457.0282 17.0602 -19.9226 -12.5714 24.7667 2.1176 17.9955 -456.0666 -442.8974 -168.2180 5.7170 -8.4360 -7.0889 0 -467.6458252 8.512E-9 5.23E-5 2.3757151,-2.5604584,0.1847433,1.0343225,-0.1988275,1.6496772 C01 [X(C10H20O1)] 0.2527556 0.9787227 -0.4627303 @ 0.000087760 -0.000034085 0.000024341 -0.000064360 -0.000143401 0.000063922 0.000147211 0.000091496 -0.000096851 0.000074894 -0.000021999 0.000125636 -0.000040556 0.000165926 0.000044255 -0.000175291 0.000009960 0.000099463 -0.000021919 0.000006195 -0.000006364 0.000059062 0.000096903 -0.000022477 0.000017015 -0.000081254 -0.000027617 -0.000001855 -0.000035672 -0.000046732 -0.000040486 -0.000033161 -0.000041443 -0.000021468 -0.000004023 0.000040732 -0.000020398 -0.000072181 -0.000023083 -0.000010494 0.000039550 -0.000077197 0.000035702 -0.000033760 -0.000002505 0.000037822 0.000070986 -0.000027345 -0.000004578 -0.000015464 0.000001829 0.000008783 0.000025698 -0.000001038 0.000017200 -0.000031675 0.000041956 -0.000036935 -0.000012577 -0.000060868 -0.000044822 -0.000033143 -0.000021388 0.000046657 -0.000042500 0.000031335 0.000012951 0.000014029 0.000000305 0.000006852 0.000008288 -0.000055268 -0.000023074 0.000017182 -0.000007403 -0.000030516 -0.000003146 -0.000001262 -0.000038562 0.000020937 -0.000000752 0.000008301 0.000020868 0.000005322 0.000023848 0.000009646 0.000038095 -0.000006559 -0.000001763 0.000006145 -0.000002184 0.000002141 -0.000003746 136.1064 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000136670 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25075.inp" -scrdir="/scratch/" chk=000136670-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 000136670 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 16 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 15.9949146 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 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 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| 0.000262 0.000082 0.067458 0.027136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.947863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.3669424234 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.979251 0.000000 2.453079 1.557982 0.000000 2.448104 4.054151 2.643659 0.000000 1.261616 2.656929 1.534203 1.558219 0.000000 3.091474 1.552978 2.562571 4.722263 3.216678 0.000000 4.485943 1.554050 2.506552 5.126908 3.947774 2.527586 0.000000 3.145892 1.552103 2.557338 4.482761 3.140799 2.543339 2.529575 0.000000 3.294524 4.538181 3.284572 1.562864 2.503200 5.547056 5.479749 4.548287 0.000000 2.772080 5.193733 3.938162 1.548537 2.539432 5.534953 6.435548 5.522319 2.536152 0.000000 3.665915 4.552639 3.000699 1.553053 2.579409 5.218362 5.270004 5.351255 2.544527 2.537108 0.000000 3.074605 2.186447 1.112121 2.950015 2.136849 2.766614 2.736986 3.513333 3.888163 4.163973 2.776570 0.000000 3.227258 2.191549 1.110099 2.750378 2.152957 3.514482 2.663115 2.847877 2.913568 4.244379 2.952299 1.761731 0.000000 2.401477 2.200056 2.837164 4.432486 2.922313 1.101947 3.498598 2.795456 5.339087 4.971600 5.155394 3.149883 3.875209 0.000000 3.614028 2.206914 2.806568 4.902094 3.551625 1.107570 2.777421 3.516333 5.923324 5.698650 5.094418 2.549682 3.778134 1.794060 0.000000 3.995307 2.195625 3.524294 5.768670 4.237378 1.106758 2.761480 2.787154 6.482275 6.570579 6.299929 3.772142 4.355524 1.793498 1.787681 0.000000 4.914152 2.213196 2.766690 5.167343 4.209399 3.508140 1.107282 2.779834 5.232648 6.599024 5.262776 3.122239 2.454104 4.373143 3.807196 3.781421 0.000000 5.154840 2.198379 3.484551 6.106227 4.818577 2.762153 1.106094 2.779299 6.426813 7.348082 6.342782 3.749542 3.702567 3.778142 3.112351 2.533433 1.788560 0.000000 4.881220 2.211723 2.753664 5.296493 4.235276 2.788254 1.107294 3.508547 5.854562 6.589188 5.143881 2.516258 2.982772 3.806467 2.578681 3.126009 1.792154 1.788056 0.000000 3.666985 2.208314 2.785446 4.469515 3.406810 3.517920 2.799900 1.107837 4.178872 5.646012 5.304249 3.809489 2.628363 3.811382 4.381465 3.812459 2.592512 3.165442 3.817980 0.000000 2.487523 2.202201 2.852941 4.201531 2.861722 2.781133 3.501667 1.102753 4.305094 4.983266 5.321375 3.850756 3.297116 2.579315 3.809074 3.120824 3.811355 3.782715 4.374501 1.794109 0.000000 4.054770 2.194965 3.519273 5.575762 4.186915 2.802808 2.748145 1.106281 5.638914 6.569753 6.411299 4.354997 3.821545 3.168815 3.814606 2.590300 3.085252 2.536451 3.778106 1.787493 1.790179 0.000000 3.740246 4.184454 3.014013 2.227043 2.777865 5.421842 4.868708 4.192973 1.105530 3.516952 2.809353 3.663191 2.306248 5.425760 5.807047 6.291086 4.442562 5.822304 5.279208 3.631098 4.207088 5.247663 0.000000 3.135332 4.674190 3.688832 2.212515 2.737895 5.626025 5.768604 4.345116 1.104905 2.781539 3.515398 4.483853 3.444546 5.288302 6.175411 6.471987 5.560601 6.599526 6.304119 3.983283 3.900817 5.382933 1.793096 0.000000 4.244525 5.598518 4.267523 2.192984 3.474754 6.590613 6.462818 5.644595 1.105794 2.765574 2.774838 4.724043 3.827706 6.366830 6.892035 7.553303 6.151322 7.443745 6.762307 5.220219 5.396607 6.730917 1.787684 1.790519 0.000000 3.852026 6.145303 4.794498 2.188620 3.504054 6.584668 7.296209 6.453716 2.764030 1.105837 2.783298 4.963512 4.922178 6.064475 6.707372 7.632375 7.353498 8.256535 7.415708 6.452430 5.947718 7.526036 3.786757 3.108779 2.531988 0.000000 2.543041 5.298536 4.269993 2.199069 2.751034 5.583181 6.674769 5.351011 2.797485 1.102417 3.506739 4.707153 4.629090 4.878316 5.925088 6.530898 6.863731 7.489385 6.978824 5.510288 4.629159 6.344331 3.820289 2.588176 3.142825 1.797693 0.000000 2.915960 5.340042 4.148290 2.202465 2.829883 5.397306 6.584412 5.878376 3.512429 1.105162 2.785551 4.146465 4.664158 4.781798 5.398709 6.445618 6.903177 7.470533 6.603580 6.174876 5.349555 6.870994 4.389054 3.808086 3.780959 1.792919 1.778680 0.000000 3.776555 4.664337 3.213530 2.210828 2.846811 5.025754 5.379113 5.679495 3.521854 2.817162 1.105964 2.670675 3.467430 4.944171 4.701340 6.122963 5.566637 6.415950 5.080764 5.824260 5.643454 6.678912 3.825215 4.385688 3.803523 3.180324 3.822606 2.611872 0.000000 4.109877 4.243055 2.733515 2.222151 2.877898 5.125026 4.665642 5.106481 2.786423 3.517400 1.104253 2.460582 2.382221 5.286980 4.986820 6.147040 4.510061 5.768456 4.499005 4.936846 5.297984 6.125587 2.597317 3.816562 3.102526 3.785833 4.383045 3.826331 1.791632 0.000000 4.529876 5.621169 4.064368 2.184534 3.529216 6.314907 6.304329 6.324865 2.798280 2.740349 1.105842 3.866260 3.882675 6.205634 6.188431 7.397739 6.204071 7.388668 6.172316 6.181976 6.246900 7.405163 3.178119 3.804618 2.571534 2.525354 3.768047 3.077873 1.785770 1.782919 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:6,7,8,9,10,11,3,5,2,4,1/E:(1,2,3)(4,5,6)/CRV:8.3,11.1/rA:31O1CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s2;s4;s4;s4;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8304278 0.6108352 0.5784508 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= 5671 NPrTT= 27786 LenC2= 5453 LenP2D= 18649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.24D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.270183654491 -467.406526076992 -0.136342422501 -467.543410466806 -0.136884389814 -466.689403144388 0.854007322418 -467.548134408728 -0.858731264340 -467.645522452927 -0.097388044200 -467.645574736315 -0.000052283388 -467.645649202407 -0.000074466092 -467.645651865701 -0.000002663294 -467.645814943958 -0.000163078256 -467.645815134290 -0.000000190332 -467.645815041844 0.000000092446 -467.645815238096 -0.000000196251 -467.645815240785 -0.000000002689 -467.645815240952 -0.000000000167 -467.645815240947 0.000000000005 -467.645815241 16 4.650660155075e+02 -2.433319456897e+03 8.272406837255e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863820. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.18D+02 3.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 4.30D+01 1.70D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 3.14D-02 1.88D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 8.67D-06 3.30D-04. 36 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 3.83D-10 1.74D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 7.39D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.063 0.382 105.727 0.623 -0.210 98.952 173.107 4.975 192.408 1.464 -0.684 158.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.300S 2017-07-10T17:06:25.000+02:00 -18.75074 -9.98300 -9.92301 -9.91211 -9.90197 -9.89363 -9.89208 -9.87923 -9.87807 -9.87041 -9.86737 -0.94686 -0.74777 -0.73639 -0.65010 -0.62410 -0.61316 -0.60797 -0.60340 -0.54610 -0.47937 -0.44256 -0.42631 -0.41311 -0.39978 -0.39102 -0.38536 -0.37802 -0.36474 -0.35236 -0.34306 -0.33820 -0.32577 -0.32262 -0.31767 -0.31404 -0.31173 -0.30291 -0.28859 -0.28584 -0.27780 -0.27398 -0.27345 -0.19045 -0.06084 0.06052 0.08532 0.10225 0.11136 0.11346 0.11712 0.11856 0.12920 0.13438 0.13838 0.14396 0.14622 0.15364 0.16356 0.16507 0.16971 0.17297 0.17352 0.17944 0.18580 0.20050 0.20437 0.21181 0.21537 0.23206 0.23718 0.24077 0.25240 0.25961 0.28046 0.28532 0.29282 0.29672 0.29807 0.30266 0.30874 0.31715 0.31953 0.34126 0.35827 0.37053 0.37371 0.38355 0.39177 0.39425 0.39851 0.41880 0.43184 0.45295 0.47340 0.48669 0.49358 0.51204 0.53013 0.55345 0.55678 0.58402 0.59414 0.63298 0.68159 0.75982 0.78883 0.81953 0.83505 0.89271 0.91832 0.93287 0.95711 0.97207 0.97765 0.98042 1.02466 1.04131 1.06183 1.07721 1.08647 1.09274 1.12290 1.13571 1.14702 1.14891 1.15573 1.17201 1.18571 1.19842 1.22095 1.26458 1.27964 1.28773 1.30417 1.30701 1.35548 1.45373 1.70938 22.43405 22.54905 22.58695 22.62331 22.63982 22.65299 22.65366 22.66890 22.69315 22.70546 41.55954 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 O 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 -0.212810 0.295521 -0.536351 0.180315 0.180730 -0.724587 -0.717639 -0.726732 -0.701804 -0.707619 -0.719625 0.235618 0.229607 0.265025 0.193777 0.201217 0.204625 0.217733 0.205603 0.196410 0.255291 0.204603 0.208835 0.235213 0.220389 0.200428 0.242347 0.215988 0.219503 0.221611 0.216782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.212810 0.295521 -0.071127 0.180315 0.180730 -0.064570 -0.089678 -0.070430 -0.037367 -0.048856 -0.061729 0.00000 2.61040477e-01 1.08068866e+00 -2.47523263e-03 1.24063482e+02 3.81756015e-01 1.05727497e+02 6.22999990e-01 -2.10475520e-01 9.89523949e+01 -7.4962 -0.0007 -0.0007 0.0005 5.8709 12.5182 28.1993 46.0153 114.9190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1970 45.7592 114.9129 138.9922 172.6570 195.5065 210.0088 219.5503 243.2136 246.4236 258.3367 265.0816 279.0396 315.6107 329.3277 351.8204 362.4742 393.0787 396.2188 419.8886 478.0561 558.7663 581.5829 732.7148 776.3308 836.7562 880.4440 912.4571 925.3379 926.9607 930.8274 935.0453 945.9593 948.2052 1001.3808 1008.2276 1027.7545 1040.0067 1062.2626 1146.9594 1197.8316 1207.7784 1228.5250 1252.6832 1260.4772 1282.7379 1330.8448 1370.0293 1371.3280 1374.3817 1377.0279 1397.6342 1401.6972 1419.3077 1454.6329 1456.6739 1463.7814 1464.3257 1466.9353 1471.4663 1475.8087 1479.8654 1483.0073 1487.7783 1494.9387 1502.1824 1611.9134 2950.4662 2960.3115 2967.7344 2973.0739 2974.1621 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