Gaussian 09 GINC-KIMIK2034 CBGUSER 000191384 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.00452199999995 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17003.inp" -scrdir="/scratch/" chk=000191384.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000191384 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 4 4 5 5 6 6 7 7 8 8 10 12 13 15 15 15 16 16 17 17 18 18 19 19 20 3 9 10 11 9 12 13 14 15 16 27 17 28 18 29 19 30 20 31 32 33 34 16 17 21 18 22 19 23 20 24 20 25 26 1.7089 1.6446 1.6062 1.4485 1.6858 1.6255 1.622 1.4727 1.4306 1.4412 1.0178 1.435 0.995 1.432 0.9861 1.4344 0.9891 1.4264 0.9812 1.0659 1.0002 1.0328 1.5467 1.5423 1.1162 1.5452 1.1211 1.5458 1.1152 1.5494 1.1119 1.5443 1.1128 1.1233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 10 9 9 9 12 12 13 1 16 17 18 19 20 1 1 2 2 3 3 3 16 16 17 4 4 4 15 15 18 5 5 5 15 15 19 6 6 6 16 16 20 7 7 7 17 17 20 8 8 8 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 12 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 13 14 13 14 14 15 27 28 29 30 31 2 32 33 34 16 17 21 17 21 21 15 18 22 18 22 22 15 19 23 19 23 23 16 20 24 20 24 24 17 20 25 20 25 25 18 19 26 19 26 26 85.4802 100.6751 119.8798 108.8037 119.2345 117.3748 96.9063 105.5502 113.87 99.2755 115.706 121.8525 119.7122 107.5043 109.0606 110.0308 110.0068 111.9015 118.945 117.48 116.6392 118.1209 107.904 104.9586 111.3186 110.7568 110.9341 110.7816 107.1673 106.9301 109.4337 111.042 111.9536 110.133 105.565 109.7561 108.1053 109.9756 111.8434 111.4006 103.3482 107.6678 109.0615 112.4138 111.3783 112.4541 102.6516 109.7979 108.1739 112.3999 111.6962 111.6601 110.1894 109.2797 102.4039 114.6089 109.465 110.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 10 11 3 10 11 3 9 11 12 13 14 9 13 14 9 12 14 1 1 1 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 3 3 17 17 17 21 21 21 3 3 3 16 16 16 21 21 21 4 4 4 15 15 15 22 22 22 5 5 5 15 15 15 23 23 23 6 6 6 16 16 16 24 24 24 7 7 7 17 17 17 25 25 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 3 3 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 15 15 15 2 2 2 32 32 32 1 1 1 33 33 33 34 34 34 16 17 21 15 18 22 15 19 23 16 20 24 17 20 25 18 19 26 4 18 22 4 18 22 4 18 22 5 19 23 5 19 23 5 19 23 6 20 24 6 20 24 6 20 24 7 20 25 7 20 25 7 20 25 8 19 26 8 19 26 8 19 26 8 18 26 8 18 26 8 18 26 149.6366 41.3286 -89.0583 -15.224 84.5276 -137.1239 28.3367 -60.487 160.2873 174.5844 72.9169 -63.3162 -60.4309 46.6308 178.8585 -87.7317 172.3692 44.1344 -107.6486 134.199 14.2986 -124.2049 116.6609 -2.6092 173.1183 54.6386 -67.0518 179.3926 -61.4733 60.8138 166.2376 46.509 -75.5679 60.1452 -66.6296 176.5305 70.0184 -173.5324 -49.9803 -175.6178 -59.1686 64.3835 -52.166 64.2833 -172.1646 58.0911 176.4241 -59.2445 -58.1119 60.2211 -175.4476 178.3484 -63.3186 61.0127 -76.3547 167.8423 40.6033 167.0503 51.2472 -75.9918 42.4624 -73.3406 159.4203 -56.217 61.6863 -171.8972 -171.9332 -54.0299 72.3866 63.4797 -178.617 -52.2005 76.9196 -159.3446 -34.9626 -169.9098 -46.174 78.208 -43.2462 80.4896 -155.1284 -74.44 161.34 37.3485 171.9723 47.7524 -76.2391 45.5364 -78.6836 157.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10781 LenP2D= 33767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.33D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00499 0.00613 0.00802 0.01136 0.01241 0.01328 0.01515 0.01994 0.02103 0.02295 0.02469 0.02679 0.03076 0.03921 0.04263 0.04474 0.04578 0.04712 0.04885 0.04969 0.05504 0.05742 0.05824 0.06000 0.06653 0.06970 0.06979 0.07285 0.07426 0.07632 0.09720 0.10115 0.10596 0.10831 0.12392 0.12578 0.13121 0.13663 0.14116 0.15569 0.15819 0.15888 0.15999 0.16022 0.16121 0.16295 0.16796 0.16894 0.17531 0.17782 0.19114 0.19709 0.20012 0.21269 0.21842 0.22359 0.25877 0.26586 0.26753 0.27700 0.28243 0.29127 0.30278 0.31278 0.31449 0.31980 0.32070 0.32376 0.32415 0.34024 0.34993 0.36989 0.37229 0.38648 0.39678 0.40491 0.40709 0.41316 0.42015 0.42029 0.44009 0.44539 0.46768 0.47813 0.48736 0.49260 0.49838 0.50221 0.51152 0.52892 0.69997 0.91117 1.04421 1.55811 3.00823 RFO step: Lambda=-3.98129625D-06. 1 2 3 0.00260052 0.00000566 0.00000000 0.00000464 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.33920 3.33216 3.16736 2.97021 3.31073 3.18617 3.18116 3.01195 2.75829 2.76810 1.93954 2.79246 1.87669 2.75043 1.87778 2.77072 1.87487 2.79621 1.87822 2.03486 1.87275 1.93789 2.94162 2.89913 2.09669 2.90638 2.08948 2.91210 2.08883 2.92774 2.11020 2.91245 2.10484 2.08704 1.57121 1.80112 2.07400 1.94536 1.96393 2.04919 1.75442 1.91816 1.97068 1.77906 1.95021 2.05802 2.20595 1.84192 1.87672 1.88532 1.89615 1.91032 2.15342 1.96212 2.01598 2.06838 1.92972 1.81274 1.94037 1.92092 1.93080 1.92620 1.93453 1.97345 1.87223 1.90898 1.89282 1.87909 1.85554 1.92091 1.90585 1.93695 1.92076 1.92258 1.88823 1.91158 1.93295 1.88196 1.92529 1.92279 1.83972 1.93137 1.92793 1.96431 1.89289 1.90666 1.94385 1.92441 1.79443 2.00057 1.88020 1.90811 2.39930 0.44315 -1.86026 -0.44212 1.37667 -2.56238 0.45554 -1.20802 2.77348 3.10705 1.24110 -1.09615 -1.08852 0.88631 3.09988 -1.31098 3.12283 0.98115 -1.51059 2.71257 0.64117 -1.93482 2.19760 0.12865 2.93580 0.83675 -1.27571 -2.85775 -0.81073 1.31341 2.91288 0.78468 -1.32905 1.09338 -1.14797 3.10241 0.98078 -3.11490 -1.07014 2.97341 -1.12227 0.92248 -1.17651 1.01099 3.05575 0.97586 3.06449 -1.08599 -1.09023 0.99840 3.13110 3.05697 -1.13758 0.99512 -0.99319 -3.05920 1.12356 3.12516 1.05916 -1.04127 1.07177 -0.99423 -3.09466 -0.91734 1.18942 -2.98225 -2.96648 -0.85972 1.25180 1.18507 -2.99136 -0.87984 1.08693 -2.99631 -0.86842 3.13789 -0.94535 1.18254 -1.04330 1.15664 -2.99865 -1.16516 2.90802 0.79540 3.06473 0.85473 -1.25789 0.96111 -1.24888 2.92168 0.00009 0.00021 0.00001 0.00008 0.00007 0.00006 0.00061 -0.00019 0.00019 0.00006 -0.00003 -0.00021 -0.00012 0.00000 -0.00006 -0.00017 0.00000 0.00002 0.00002 0.00014 -0.00002 -0.00032 -0.00019 -0.00012 -0.00004 0.00013 -0.00002 -0.00011 0.00004 0.00007 -0.00003 0.00008 0.00001 -0.00002 0.00004 -0.00007 -0.00004 0.00003 -0.00011 0.00012 0.00015 -0.00004 0.00001 -0.00013 -0.00017 0.00016 0.00039 0.00025 0.00005 0.00000 -0.00007 0.00000 0.00063 -0.00005 0.00006 -0.00010 0.00013 -0.00025 0.00011 0.00003 -0.00014 0.00011 -0.00022 0.00010 0.00012 0.00003 0.00004 -0.00007 -0.00018 0.00008 0.00008 0.00006 0.00002 -0.00005 -0.00001 0.00006 0.00001 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00035 0.00031 0.00023 0.00006 0.00001 0.00011 0.00004 0.00002 0.00003 0.00000 0.00009 -0.00010 -0.00001 -0.00004 -0.00003 -0.00011 -0.00020 0.00002 0.00027 0.00030 0.00026 0.00007 0.00012 0.00007 0.00003 0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00020 0.00020 0.00016 -0.00001 -0.00001 -0.00005 0.00007 0.00006 0.00002 -0.00003 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00013 -0.00015 -0.00010 0.00006 0.00004 0.00009 0.00004 0.00002 0.00007 -0.00009 -0.00008 -0.00009 0.00005 0.00006 0.00006 0.00002 0.00003 0.00003 0.00007 0.00004 0.00003 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00013 0.00008 0.00001 -0.00003 0.00000 -0.00011 -0.00003 0.00000 -0.00002 0.00012 -0.00005 0.00004 0.00006 0.00000 0.00010 0.00001 -0.00007 0.00000 0.00011 0.00003 -0.00021 0.00009 0.00001 0.00003 0.00014 -0.00002 0.00009 -0.00002 0.00004 0.00000 0.00011 -0.00008 -0.00003 -0.00010 0.00008 0.00007 -0.00013 -0.00001 0.00005 0.00007 -0.00041 -0.00001 0.00002 0.00003 0.00028 -0.00003 -0.00019 -0.00009 0.00003 0.00007 -0.00008 -0.00002 -0.00005 -0.00004 -0.00006 0.00013 0.00015 -0.00017 0.00000 -0.00017 0.00008 0.00004 0.00001 -0.00005 -0.00013 0.00001 0.00013 0.00020 0.00003 -0.00015 -0.00009 0.00005 -0.00004 0.00008 -0.00006 -0.00003 -0.00006 0.00001 0.00007 0.00005 -0.00006 0.00007 0.00000 -0.00011 0.00004 0.00005 -0.00007 0.00001 0.00004 0.00001 -0.00004 0.00036 0.00051 0.00030 0.00004 0.00008 0.00002 -0.00036 -0.00025 -0.00015 0.00026 0.00033 0.00033 -0.00007 -0.00048 -0.00012 -0.00132 -0.00127 -0.00149 0.00013 -0.00002 -0.00012 0.00107 0.00121 0.00107 -0.00056 -0.00058 -0.00046 0.00008 0.00001 0.00003 0.00088 0.00088 0.00082 -0.00037 -0.00041 -0.00034 -0.00048 -0.00054 -0.00045 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1.92954 1.81148 1.94109 1.92113 1.93057 1.92690 1.93404 1.97353 1.87300 1.90848 1.89301 1.87910 1.85482 1.92189 1.90620 1.93704 1.92058 1.92207 1.88797 1.91147 1.93328 1.88136 1.92560 1.92306 1.83953 1.93117 1.92818 1.96494 1.89248 1.90656 1.94409 1.92390 1.79496 2.00045 1.88009 1.90815 2.39937 0.44355 -1.86027 -0.44299 1.37542 -2.56308 0.45342 -1.20946 2.77157 3.10908 1.24363 -1.09432 -1.08996 0.88399 3.09869 -1.31957 3.11371 0.97221 -1.51049 2.71322 0.64136 -1.93021 2.20319 0.13368 2.93512 0.83586 -1.27681 -2.85884 -0.81272 1.31190 2.91516 0.78643 -1.32722 1.09097 -1.15001 3.10026 0.98194 -3.11435 -1.06975 2.97306 -1.12323 0.92137 -1.17599 1.01091 3.05550 0.97353 3.06295 -1.08824 -1.09176 0.99766 3.12966 3.05512 -1.13864 0.99336 -0.99339 -3.05880 1.12382 3.12593 1.06052 -1.04005 1.07258 -0.99283 -3.09340 -0.91600 1.19075 -2.98091 -2.96491 -0.85816 1.25336 1.18714 -2.98929 -0.87777 1.08767 -2.99615 -0.86836 3.13794 -0.94589 1.18191 -1.04308 1.15628 -2.99911 -1.16611 2.90728 0.79485 3.06374 0.85395 -1.25849 0.96030 -1.24950 2.92125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000634 0.000123 0.009755 0.002601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.046285e-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 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 4 4 5 5 6 6 7 7 8 8 10 12 13 15 15 15 16 16 17 17 18 18 19 19 20 3 9 10 11 9 12 13 14 15 16 27 17 28 18 29 19 30 20 31 32 33 34 16 17 21 18 22 19 23 20 24 20 25 26 1.767 1.7633 1.6761 1.5718 1.752 1.686 1.6834 1.5939 1.4596 1.4648 1.0264 1.4777 0.9931 1.4555 0.9937 1.4662 0.9921 1.4797 0.9939 1.0768 0.991 1.0255 1.5566 1.5342 1.1095 1.538 1.1057 1.541 1.1054 1.5493 1.1167 1.5412 1.1138 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 9 9 10 9 9 9 12 12 13 1 16 17 18 19 20 1 1 2 2 3 3 3 16 16 17 4 4 4 15 15 18 5 5 5 15 15 19 6 6 6 16 16 20 7 7 7 17 17 20 8 8 8 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 12 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 13 14 13 14 14 15 27 28 29 30 31 2 32 33 34 16 17 21 17 21 21 15 18 22 18 22 22 15 19 23 19 23 23 16 20 24 20 24 24 17 20 25 20 25 25 18 19 26 19 26 26 90.0237 103.1965 118.8313 111.4607 112.5246 117.4097 100.5207 109.9023 112.9117 101.9328 111.7388 117.916 126.3914 105.5342 107.5283 108.0207 108.6417 109.4532 123.382 112.421 115.5072 118.5096 110.5647 103.8625 111.175 110.0607 110.6268 110.3634 110.8407 113.0704 107.2709 109.3764 108.4504 107.6637 106.3147 110.0598 109.1973 110.9792 110.0512 110.1557 108.1874 109.5256 110.7496 107.8282 110.311 110.168 105.4081 110.6593 110.4623 112.5468 108.4545 109.2434 111.3746 110.2605 102.8133 114.6242 107.7274 109.3265 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 9 10 11 3 10 11 3 9 11 12 13 14 9 13 14 9 12 14 1 1 1 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 3 3 17 17 17 21 21 21 3 3 3 16 16 16 21 21 21 4 4 4 15 15 15 22 22 22 5 5 5 15 15 15 23 23 23 6 6 6 16 16 16 24 24 24 7 7 7 17 17 17 25 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 3 3 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 15 15 15 2 2 2 32 32 32 1 1 1 33 33 33 34 34 34 16 17 21 15 18 22 15 19 23 16 20 24 17 20 25 18 19 26 4 18 22 4 18 22 4 18 22 5 19 23 5 19 23 5 19 23 6 20 24 6 20 24 6 20 24 7 20 25 7 20 25 7 20 25 8 19 26 8 19 26 8 19 26 8 18 26 8 18 26 8 18 137.4698 25.3909 -106.5849 -25.3316 78.8775 -146.8135 26.1006 -69.2147 158.9086 178.0211 71.1096 -62.8047 -62.3676 50.782 177.6102 -75.1138 178.9248 56.2155 -86.5507 155.419 36.7362 -110.857 125.9132 7.3712 168.209 47.9423 -73.093 -163.7373 -46.4511 75.2531 166.8955 44.9588 -76.1488 62.646 -65.774 177.7552 56.1948 -178.4706 -61.3147 170.3638 -64.3015 52.8544 -67.409 57.9256 175.0815 55.9126 175.5824 -62.2228 -62.4656 57.2042 179.399 175.1515 -65.1786 57.0162 -56.9059 -175.279 64.3755 179.0584 60.6853 -59.6602 61.4078 -56.9653 -177.3108 -52.5598 68.1486 -170.8706 -169.9667 -49.2582 71.7226 67.8993 -171.3922 -50.4114 62.2763 -171.6761 -49.7567 179.7877 -54.1646 67.7548 -59.7768 66.2708 -171.8098 -66.7589 166.6175 45.5733 175.596 48.9724 -72.0718 55.0677 -71.5558 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 326.00452199999995 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868888 0.000000 1.708901 2.374469 0.000000 3.472205 3.618182 2.878428 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1.24594 1.09381 1.13008 0.48089 0.32914 0.38027 1.13223 0.85962 0.92991 0.92883 1.24731 1.24219 0.98370 0.49572 0.45813 0.23088 1.13230 0.85949 0.94301 0.91723 1.07209 1.11661 1.27106 0.28169 0.35883 0.46636 1.13227 0.85955 0.93794 0.91103 1.07855 1.23188 1.15578 0.30599 0.45445 0.38673 1.13227 0.85952 0.94116 0.90795 1.04830 1.33551 1.08372 0.31197 0.52035 0.28024 1.13224 0.85951 0.91510 0.97865 1.20392 1.21333 1.06921 0.49459 0.50126 0.38355 1.13224 0.85953 0.92601 0.96194 1.19161 1.10066 1.18855 0.46808 0.37046 0.48021 1.13254 0.85908 0.96660 0.98039 1.17158 1.05403 1.17855 0.44052 0.33582 0.41765 1.13222 0.85963 0.92856 0.94291 1.03553 1.16764 1.28853 0.31606 0.46267 0.53982 1.13222 0.85960 0.92419 0.95010 1.15160 1.12049 1.21749 0.43820 0.42033 0.48564 1.13241 0.85928 0.94160 0.99568 1.12445 1.11206 1.20008 0.41504 0.38829 0.50599 1.17440 0.81400 0.73909 0.58493 0.69907 0.91084 0.95514 -0.00331 0.06662 0.21804 1.17441 0.81397 0.74208 0.56858 0.87808 0.80669 0.87362 0.02732 0.05950 0.08814 1.17441 0.81399 0.73906 0.59642 0.88396 0.93667 0.73741 0.07643 0.17280 -0.04052 1.17441 0.81397 0.74010 0.57249 0.90177 0.76965 0.89153 0.18022 0.03049 0.10943 1.17441 0.81400 0.74261 0.54988 0.89496 0.83963 0.83046 0.13730 0.07070 0.11110 1.17442 0.81403 0.74293 0.55134 0.71743 0.89560 0.94890 -0.00823 0.13077 0.28495 0.50890 0.19906 0.49557 0.17914 0.51023 0.22174 0.51255 0.23599 0.51365 0.26036 0.50243 0.20587 0.44457 0.13042 0.46573 0.13994 0.48615 0.15262 0.47889 0.14740 0.48972 0.17022 0.40756 0.16855 0.45621 0.12403 0.42034 0.11548 -7.4885 2.1310 -1.5309 7.9349 -120.3623 -141.6881 -141.4730 -2.9433 -12.9694 -8.6898 14.1455 -7.1803 -6.9652 -2.9433 -12.9694 -8.6898 -122.4890 10.5600 -121.0454 -64.5174 18.3793 -29.7350 -71.1728 4.4586 -27.4377 -21.6159 -4177.3029 -1473.8653 -1491.8412 239.8909 -539.9668 236.2976 -53.1276 -330.3681 -55.1668 -1050.0917 -1003.4363 -491.7703 -69.3450 -96.8816 11.7074 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 0 326.00452199999995 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094856 0.000000 1.767029 2.834001 0.000000 3.313532 3.544789 2.893196 0.000000 4.401663 3.865159 2.655567 4.146650 0.000000 5.941512 5.632218 4.903544 2.877333 4.602519 0.000000 6.437862 6.514998 4.734450 5.662358 2.734998 4.901201 0.000000 7.124404 7.211690 5.672451 4.998596 4.425889 2.941529 2.985906 0.000000 1.763301 1.751965 2.496838 3.746067 4.555422 6.351114 7.052426 7.832524 0.000000 1.676094 3.853807 2.698879 2.512221 5.164604 5.250336 6.871070 6.842587 2.842730 0.000000 1.571767 4.346021 2.876022 4.804529 5.349944 7.343073 7.189309 8.199167 2.775445 2.775836 0.000000 4.356104 1.686047 4.408557 5.066608 5.258328 7.090817 7.970152 8.769217 2.644022 5.169416 5.336089 0.000000 3.744701 1.683397 2.789696 4.318346 2.741964 5.836935 5.471575 6.758708 2.812680 4.825465 4.760747 2.617307 0.000000 3.677078 1.593854 3.333797 2.590647 4.186597 4.477185 6.530846 6.550591 2.789975 3.740968 5.176761 2.715466 2.808294 0.000000 2.883291 3.829347 1.459626 2.488222 2.410584 3.797713 3.766589 4.291364 3.805259 3.110200 3.962176 5.501506 3.681530 3.803717 0.000000 3.637270 3.710075 2.479889 1.464817 2.897999 2.425115 4.207533 3.824667 4.148220 3.361086 5.022601 5.353529 3.874035 3.055226 1.556636 0.000000 4.045250 4.527951 2.357365 3.823823 1.477705 4.318367 2.392722 3.858169 4.763417 4.592316 4.868119 6.099069 3.776475 4.705898 1.534153 2.532798 0.000000 5.000962 5.199522 3.819852 2.505343 3.620439 1.455466 3.864845 2.502167 5.675576 4.501482 6.270150 6.809628 5.215995 4.387903 2.525297 1.537992 3.015428 0.000000 5.358056 5.776813 3.751883 4.371317 2.473964 3.849576 1.466202 2.478755 6.151146 5.567732 6.213006 7.366441 5.063011 5.637329 2.534016 2.965254 1.541018 2.601043 0.000000 5.762404 5.762758 4.250409 3.826551 3.073344 2.454795 2.473775 1.479690 6.383944 5.631707 6.891264 7.338201 5.311250 5.211923 2.933534 2.494952 2.563473 1.549293 1.541205 0.000000 3.032482 4.703219 2.128735 2.820347 3.389235 4.108523 4.179240 4.439072 4.353624 2.948140 3.864853 6.360866 4.702931 4.625264 1.109519 2.207035 2.183868 2.761131 2.829547 3.308819 0.000000 4.039864 3.220699 2.728490 2.080863 2.457721 2.654468 4.156946 4.047658 4.107123 4.046602 5.470665 4.768222 3.195175 2.557083 2.176039 1.105704 2.696290 2.149420 3.208596 2.665226 3.102716 0.000000 4.124585 5.032286 2.614457 4.648008 2.116512 5.365724 2.704418 4.650212 4.992732 4.904358 4.590578 6.523647 4.172880 5.473206 2.176760 3.498692 1.105360 4.002288 2.184132 3.512552 2.504113 3.726628 0.000000 5.085819 5.870976 4.128191 2.817847 4.353216 2.125314 4.297844 2.768020 6.053509 4.378201 6.209655 7.518051 5.988038 5.107901 2.768238 2.191957 3.414656 1.116672 2.918534 2.200049 2.536329 3.086035 4.212738 0.000000 5.556727 6.494877 4.147096 4.728494 3.420700 4.273313 2.128899 2.687166 6.619240 5.632589 6.243878 8.130479 5.904187 6.351573 2.861219 3.481286 2.168419 2.945231 1.113834 2.178873 2.710133 3.998721 2.443149 2.828193 0.000000 6.088088 5.507719 4.496729 4.087684 2.849818 2.598150 2.615797 2.033237 6.411972 6.087742 7.304819 6.961461 4.934123 4.937996 3.404465 2.763517 2.904572 2.159174 2.172943 1.104413 4.045229 2.470337 3.916289 3.089295 3.082423 0.000000 3.464025 2.862244 3.113992 1.026360 4.240061 3.286188 6.096396 5.584397 3.383580 2.899417 5.029432 4.248543 3.848450 1.646853 3.062479 2.001095 4.264575 3.179344 4.942468 4.354679 3.625241 2.073214 5.112030 3.709208 5.462762 4.368239 0.000000 5.349806 4.713358 3.605940 5.039041 0.993103 5.075902 2.238464 4.396673 5.481040 6.136057 6.198395 5.982960 3.407702 5.040932 3.266305 3.709209 2.013413 4.150853 2.543691 3.246823 4.145585 3.222525 2.447914 4.896008 3.536608 2.892317 5.136840 0.000000 6.835448 6.549972 5.714111 3.845938 5.120010 0.993677 4.916304 2.465722 7.300125 6.151415 8.187146 7.998890 6.623378 5.420733 4.500393 3.272529 4.796179 2.000152 4.018315 2.515022 4.736430 3.466776 5.817472 2.477916 4.370804 2.667665 4.278720 5.438453 0.000000 7.273328 7.271544 5.583734 6.151863 3.574868 4.916099 0.992137 2.540916 7.891847 7.562446 8.080875 8.726126 6.278409 7.130399 4.495973 4.707965 3.258775 4.062979 2.015949 2.541679 4.838752 4.660123 3.647742 4.468905 2.494748 2.650119 6.608388 3.043364 4.731215 0.000000 7.183608 7.666588 5.855876 5.165978 4.950092 3.302475 3.397650 0.993911 8.090574 6.788307 8.158468 9.282861 7.301672 7.018899 4.410926 4.102925 4.108013 2.712853 2.711636 2.038854 4.306042 4.557368 4.771769 2.558530 2.498182 2.877603 5.891623 4.993210 2.837879 2.999149 0.000000 2.312043 3.667989 2.660056 1.462038 4.743875 4.213799 6.365291 6.028363 3.160367 1.076802 3.664364 5.111967 4.621056 3.168264 2.698060 2.500419 4.223503 3.594654 5.025435 4.843807 2.681835 3.222888 4.762183 3.566180 5.179731 5.258675 1.987061 5.703841 5.134354 6.972678 6.033574 0.000000 4.580144 2.294325 4.681495 5.800741 5.503467 7.864636 8.237945 9.330709 2.873318 5.637243 5.305363 0.991016 2.775915 3.597897 5.904899 5.980465 6.374861 7.459669 7.731858 7.876170 6.749257 5.414424 6.650737 8.144149 8.481938 7.511827 5.064458 6.167337 8.759526 9.049155 9.835470 5.719531 0.000000 3.674784 2.352316 2.301918 4.036414 1.730132 5.291198 4.463343 5.883760 3.229838 4.701326 4.687977 3.586594 1.025486 3.147237 2.932243 3.287840 2.791309 4.512855 4.071323 4.442000 3.985275 2.669291 3.222646 5.269434 4.923416 4.128126 3.783108 2.457050 6.012727 5.292545 6.407518 4.427266 3.774957 0.000000 0.4409711 0.1915714 0.1871734 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10694 LenP2D= 33217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.46D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.87345674018 -1820.13460610878 -0.261149368595 -1820.36622680762 -0.231620698837 -1818.13026797971 2.235958827909 -1820.49409213375 -2.363824154044 -1820.68803501340 -0.193942879648 -1820.69842184869 -0.010386835288 -1820.69990018792 -0.001478339235 -1820.70013057489 -0.000230386968 -1820.70014279903 -0.000012224136 -1820.70035531859 -0.000212519566 -1820.70035306957 0.000002249026 -1820.70035614686 -0.000003077292 -1820.70035612886 0.000000017997 -1820.70035617638 -0.000000047516 -1820.70035618007 -0.000000003697 -1820.70035618030 -0.000000000231 -1820.70035618028 0.000000000019 -1820.70035618030 -0.000000000016 -1820.70035618 19 1.815712299128e+03 -9.021116672696e+03 3.024482759304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94621446e+00 8.38388581e-01 -6.02305802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 15 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027540207 -0.082693342 -0.044295957 0.060392108 0.056827291 -0.016639773 -0.022605602 0.015736072 0.006377732 0.024116780 -0.032002377 0.009427641 0.012083595 -0.004235837 -0.022765751 -0.004379589 -0.023306508 -0.008207211 -0.009510595 0.015809305 -0.018991459 -0.033619920 -0.001792731 -0.007467990 0.045791441 -0.005410740 0.010401129 -0.025191382 -0.045669749 0.025754892 0.040508748 0.128771573 0.064687376 0.042679719 -0.009310474 -0.017259932 -0.022410042 0.035542987 -0.039271217 -0.071254971 -0.097612195 0.007395152 -0.019604524 0.011162165 -0.015126778 -0.014613174 0.011152689 0.001120841 -0.009180433 0.000473970 0.023872417 0.010301230 0.008631087 -0.013678203 0.010988092 -0.000919900 -0.000024816 0.019461150 0.001483494 0.001854552 -0.000923042 -0.001892892 -0.004741473 -0.007322902 0.007732964 0.009821931 -0.004892099 -0.004609116 0.005666975 0.002969576 0.007846284 0.002403772 0.003695908 -0.006445541 0.004442529 0.007510520 0.002283820 0.012723276 -0.008281891 0.013036566 0.005709207 -0.000129054 -0.001836586 0.002839958 -0.004027139 -0.000994690 -0.000399093 -0.001614043 0.000759024 -0.000221659 -0.000585283 0.001405678 0.008693234 -0.000754354 0.018034958 0.006135884 -0.007425118 -0.009610385 0.001107151 0.015366495 -0.008346864 -0.001344338 0.128771573 0.027134842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1820.78191018510 -1820.78196228945 -0.000052104351 -1820.78195522758 0.000007061865 -1820.78196381892 -0.000008591336 -1820.78179522688 0.000168592036 -1820.78179567310 -0.000000446215 -1820.78179555698 0.000000116112 -1820.78179618078 -0.000000623793 -1820.78179623746 -0.000000056682 -1820.78179623807 -0.000000000607 -1820.78179623906 -0.000000000990 -1820.78179623907 -0.000000000019 -1820.78179623904 0.000000000038 -1820.78179624 13 1.813788265429e+03 -8.874988689530e+03 2.952345399055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.561177 -76.545413 -18.824792 -18.823258 -18.822739 -18.822359 -18.821098 -18.815100 -18.805767 -18.805377 -18.797365 -18.788589 -18.779008 -18.774036 -10.016395 -10.012415 -10.012323 -10.003119 -9.998882 -9.997394 -6.527804 -6.513251 -4.744590 -4.744056 -4.743782 -4.730011 -4.729515 -4.728929 -1.024731 -1.006912 -1.000582 -0.990134 -0.976936 -0.972353 -0.956364 -0.954272 -0.951525 -0.938570 -0.911341 -0.904805 -0.796764 -0.718809 -0.713178 -0.638530 -0.622742 -0.604663 -0.583875 -0.569168 -0.537096 -0.532069 -0.524878 -0.516671 -0.514100 -0.502735 -0.491324 -0.483161 -0.454745 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14.677834 14.681013 14.673917 2.391265 2.403762 2.475802 2.492046 2.543313 2.646669 2.641657 2.777810 2.732682 2.813479 2.876704 2.895235 1.726960 1.815449 1.858230 2.184237 2.063925 1.755363 1.882582 1.699470 1.529460 1.827686 1.892317 1.931189 1.674157 1.637773 1.506302 1.838744 1.842125 1.745474 1.896606 1.703914 1.766340 2.042557 1.832490 2.036888 2.193479 2.209591 2.244955 2.345024 2.051369 2.141699 2.226980 2.204839 2.187441 2.292347 2.326741 2.321358 2.309167 2.350286 2.300395 2.414701 2.306269 2.280262 2.263245 2.335889 2.342194 2.385397 2.449267 2.308718 3.486314 3.531645 2.492025 2.079348 2.490674 2.107309 2.097184 2.527389 1.956129 1.749245 2.533505 2.133393 1.940461 2.070677 2.254480 1.883337 2.340873 2.213834 1.699430 1.822921 1.744442 1.635515 2.225545 2.127989 2.248855 1.802965 2.185362 2.287147 2.176423 2.372614 2.469940 2.546648 2.295818 2.588726 1.629442 1.797274 1.872603 1.699867 1.931375 1.798965 2.093886 2.197285 2.013405 2.066094 2.290754 2.222312 2.440406 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431.274176 431.389705 1.813788265429D+03 PT7040.500S 2017-10-20T08:18:17.000+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 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.508349 1.548064 -0.697028 -0.514890 -0.508519 -0.418674 -0.454155 -0.420997 -0.751355 -0.679291 -0.536749 -0.673573 -0.699854 -0.674875 -0.158827 -0.032389 -0.090635 -0.184057 -0.165058 -0.252140 0.292042 0.325289 0.268030 0.251460 0.225981 0.291697 0.425013 0.394328 0.361228 0.373709 0.340057 0.423882 0.419757 0.464180 0.00000 -18.82236 -18.82110 -18.81510 -18.80577 -18.80538 -18.79736 -18.78859 -18.77901 -18.77404 -10.01639 -10.01241 -10.01232 -10.00312 -9.99888 -9.99739 -6.52780 -6.51325 -4.74459 -4.74406 -4.74378 -4.73001 -4.72952 -4.72893 -1.02473 -1.00691 -1.00058 -0.99013 -0.97694 -0.97235 -0.95636 -0.95427 -0.95152 -0.93857 -0.91134 -0.90480 -0.79676 -0.71881 -0.71318 -0.63853 -0.62274 -0.60466 -0.58388 -0.56917 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22729 0.95417 1.02773 1.04416 0.21920 1.82879 1.83101 1.82789 0.16565 0.16481 0.16596 0.54383 0.57243 0.53207 0.26166 0.22126 0.23462 0.74224 1.22736 0.95325 1.02881 1.04826 0.18728 1.83009 1.83012 1.82764 0.16522 0.16535 0.16620 0.56110 0.56026 0.52791 0.22047 0.20985 0.26162 1.13239 0.85940 0.92813 0.96035 0.97470 1.29589 1.14481 0.30091 0.54142 0.47219 1.13221 0.85961 0.92443 0.94059 1.18276 1.14693 1.14552 0.44561 0.38248 0.37463 1.13224 0.85963 0.92907 0.93133 1.20586 1.27327 0.98354 0.48323 0.48733 0.25224 1.13236 0.85942 0.94727 0.92920 1.07192 1.05211 1.31265 0.28045 0.34428 0.48380 1.13232 0.85951 0.94092 0.92158 1.09303 1.23769 1.11510 0.32114 0.46903 0.36873 1.13238 0.85942 0.94689 0.92802 0.99656 1.31914 1.11258 0.28961 0.51897 0.32907 1.13251 0.85930 0.93644 0.98753 1.15283 1.22447 1.00428 0.50493 0.51958 0.39603 1.13241 0.85937 0.94120 0.96720 1.14752 1.11254 1.16154 0.43764 0.41291 0.48351 1.13278 0.85895 0.97798 1.00117 1.13680 1.02690 1.13575 0.45012 0.39026 0.43209 1.13235 0.85950 0.94087 0.95405 1.03223 1.14746 1.26593 0.33718 0.45375 0.52941 1.13232 0.85951 0.93325 0.95809 1.15525 1.12627 1.16696 0.43605 0.43036 0.49679 1.13260 0.85922 0.95106 1.00606 1.10674 1.03761 1.20756 0.44989 0.39283 0.52625 1.17443 0.81402 0.74165 0.56756 0.69649 0.90311 0.95235 0.00577 0.07064 0.20485 1.17439 0.81401 0.73732 0.55815 0.86271 0.79843 0.90037 0.07752 0.03497 0.08805 1.17444 0.81397 0.73986 0.60291 0.85526 0.95078 0.74255 0.04554 0.16797 -0.02089 1.17441 0.81402 0.73775 0.54946 0.89334 0.75271 0.91245 0.15687 0.01104 0.11780 1.17441 0.81404 0.73952 0.55409 0.89481 0.84806 0.81587 0.14133 0.06966 0.09240 1.17444 0.81401 0.74114 0.55405 0.69826 0.89582 0.95872 0.00535 0.13749 0.27898 0.51172 0.21093 0.50703 0.21727 0.51231 0.21169 0.51223 0.27532 0.51296 0.26767 0.51019 0.19757 0.43187 0.13136 0.46421 0.13419 0.48104 0.16028 0.47592 0.14838 0.48500 0.17280 0.41499 0.16469 0.46388 0.12263 0.42173 0.10901 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 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.435191 1.486968 -0.610195 -0.534771 -0.537752 -0.413451 -0.459035 -0.432661 -0.717899 -0.655845 -0.542793 -0.652731 -0.694848 -0.669823 -0.130876 -0.045919 -0.072394 -0.119847 -0.144207 -0.258254 0.277353 0.275700 0.276005 0.212450 0.219373 0.292242 0.436773 0.401606 0.358679 0.375699 0.342196 0.420317 0.413486 0.469265 0.00000 -3.29392632e+00 1.54484327e+00 -1.05353962e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3723 3.9266 -2.6778 9.6273 -117.7881 -148.5503 -145.4188 -5.5583 -17.2399 -5.6624 19.4643 -11.2979 -8.1664 -5.5583 -17.2399 -5.6624 -155.4870 51.2869 -138.3075 -63.2409 26.7878 -53.4288 -81.7507 12.3438 -31.3815 -26.8507 -4184.4698 -1554.8258 -1777.2484 211.9391 -651.5851 267.8787 -9.5307 -398.7595 -39.7250 -1121.3545 -1119.2493 -549.5684 -85.3651 -98.2553 19.8467 0 -1820.7817962 4.854E-9 1.415E-4 14.4712178,-8.3996779,-6.0715398,-4.1324423,-12.8174114,-4.2098561 C01 [X(C6H14O12P2)] -3.2939263 1.5448433 -1.0535396 @ 0.000155570 -0.000061313 0.000226615 -0.000038845 -0.000525900 0.000399594 -0.000026195 0.000024013 -0.000157239 -0.000084656 0.000070593 0.000053669 -0.000121169 -0.000048278 0.000181734 0.000011077 -0.000002959 -0.000071980 0.000060179 -0.000024323 0.000135208 -0.000016302 0.000079338 0.000016328 -0.000107374 0.000009508 -0.000129905 0.000070059 0.000009531 0.000027511 0.000002378 0.000096888 0.000004908 0.000004487 -0.000036880 -0.000083165 -0.000212389 0.000811354 -0.000264252 0.000219053 0.000072419 -0.000039190 -0.000156271 -0.000038123 0.000185950 0.000072337 0.000009097 -0.000139576 0.000058144 0.000008622 -0.000313869 -0.000152314 -0.000037345 0.000113384 0.000071177 0.000101659 -0.000125852 -0.000054122 -0.000062054 -0.000101768 -0.000011826 -0.000043410 -0.000038649 -0.000050784 0.000046640 -0.000002350 -0.000064258 0.000030375 0.000097453 -0.000015943 0.000024700 -0.000048203 0.000010916 -0.000001740 0.000028716 -0.000001931 -0.000019237 0.000035656 0.000117229 0.000034198 0.000143220 0.000079675 -0.000046644 0.000071752 0.000055550 -0.000011780 0.000037138 0.000003847 -0.000047109 0.000020416 -0.000004630 -0.000021120 0.000030499 -0.000050641 -0.000092744 -0.000112133 -0.000014745 -0.000022890 -0.000061428 0.000192716 -0.000285086 -0.000120193 326.00452199999995 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191384 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C6H14O12P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.00452199999995 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18013.inp" -scrdir="/scratch/" chk=000191384-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191384 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000792 0.000154 0.225778 0.028419 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.131204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2288.0731581768 244 560 244 88 88 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 34 34 34 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 0 326.00452199999995 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094856 0.000000 1.767029 2.834002 0.000000 3.313532 3.544789 2.893196 0.000000 4.401664 3.865159 2.655568 4.146650 0.000000 5.941513 5.632219 4.903544 2.877333 4.602518 0.000000 6.437862 6.514998 4.734450 5.662358 2.734998 4.901201 0.000000 7.124404 7.211690 5.672451 4.998596 4.425888 2.941529 2.985905 0.000000 1.763302 1.751965 2.496839 3.746067 4.555422 6.351115 7.052427 7.832524 0.000000 1.676094 3.853807 2.698879 2.512221 5.164604 5.250336 6.871070 6.842587 2.842730 0.000000 1.571766 4.346022 2.876022 4.804529 5.349944 7.343073 7.189310 8.199167 2.775445 2.775836 0.000000 4.356104 1.686047 4.408558 5.066609 5.258328 7.090817 7.970152 8.769217 2.644022 5.169416 5.336089 0.000000 3.744702 1.683398 2.789697 4.318347 2.741965 5.836936 5.471575 6.758709 2.812680 4.825465 4.760747 2.617307 0.000000 3.677079 1.593854 3.333798 2.590647 4.186597 4.477186 6.530847 6.550591 2.789975 3.740968 5.176761 2.715467 2.808294 0.000000 2.883291 3.829347 1.459626 2.488223 2.410583 3.797714 3.766589 4.291364 3.805260 3.110200 3.962177 5.501506 3.681530 3.803717 0.000000 3.637270 3.710074 2.479889 1.464817 2.897999 2.425116 4.207532 3.824667 4.148220 3.361086 5.022601 5.353529 3.874035 3.055226 1.556636 0.000000 4.045250 4.527952 2.357365 3.823823 1.477706 4.318368 2.392722 3.858169 4.763417 4.592316 4.868119 6.099069 3.776476 4.705899 1.534152 2.532798 0.000000 5.000963 5.199522 3.819852 2.505343 3.620439 1.455466 3.864844 2.502167 5.675577 4.501482 6.270150 6.809628 5.215995 4.387903 2.525297 1.537993 3.015428 0.000000 5.358055 5.776813 3.751883 4.371317 2.473963 3.849577 1.466202 2.478755 6.151146 5.567731 6.213006 7.366441 5.063011 5.637330 2.534016 2.965254 1.541018 2.601043 0.000000 5.762404 5.762758 4.250409 3.826551 3.073344 2.454796 2.473775 1.479690 6.383944 5.631706 6.891264 7.338201 5.311250 5.211923 2.933534 2.494951 2.563473 1.549292 1.541205 0.000000 3.032482 4.703219 2.128735 2.820347 3.389235 4.108523 4.179240 4.439072 4.353624 2.948140 3.864853 6.360866 4.702931 4.625264 1.109520 2.207035 2.183868 2.761131 2.829547 3.308818 0.000000 4.039864 3.220699 2.728490 2.080863 2.457720 2.654468 4.156945 4.047658 4.107123 4.046601 5.470665 4.768223 3.195175 2.557083 2.176038 1.105704 2.696290 2.149419 3.208596 2.665226 3.102715 0.000000 4.124585 5.032286 2.614457 4.648009 2.116513 5.365725 2.704419 4.650212 4.992732 4.904358 4.590578 6.523647 4.172881 5.473207 2.176760 3.498691 1.105360 4.002288 2.184132 3.512552 2.504113 3.726627 0.000000 5.085819 5.870976 4.128192 2.817848 4.353216 2.125314 4.297844 2.768020 6.053509 4.378202 6.209656 7.518051 5.988038 5.107902 2.768238 2.191957 3.414656 1.116672 2.918534 2.200049 2.536329 3.086034 4.212738 0.000000 5.556728 6.494877 4.147097 4.728495 3.420700 4.273313 2.128898 2.687165 6.619241 5.632590 6.243879 8.130480 5.904188 6.351574 2.861220 3.481286 2.168419 2.945230 1.113833 2.178873 2.710134 3.998721 2.443149 2.828193 0.000000 6.088088 5.507720 4.496730 4.087685 2.849817 2.598151 2.615797 2.033236 6.411973 6.087742 7.304820 6.961461 4.934123 4.937997 3.404466 2.763518 2.904573 2.159174 2.172944 1.104413 4.045229 2.470337 3.916289 3.089295 3.082423 0.000000 3.464025 2.862244 3.113992 1.026359 4.240060 3.286188 6.096396 5.584397 3.383579 2.899416 5.029431 4.248543 3.848450 1.646853 3.062479 2.001095 4.264575 3.179344 4.942468 4.354679 3.625241 2.073214 5.112029 3.709208 5.462762 4.368239 0.000000 5.349806 4.713358 3.605941 5.039041 0.993103 5.075902 2.238464 4.396672 5.481041 6.136057 6.198395 5.982960 3.407702 5.040933 3.266305 3.709209 2.013413 4.150853 2.543691 3.246823 4.145585 3.222525 2.447914 4.896007 3.536608 2.892317 5.136840 0.000000 6.835448 6.549972 5.714111 3.845938 5.120010 0.993677 4.916304 2.465722 7.300125 6.151415 8.187146 7.998890 6.623379 5.420733 4.500394 3.272529 4.796179 2.000152 4.018316 2.515022 4.736430 3.466776 5.817472 2.477916 4.370804 2.667666 4.278720 5.438454 0.000000 7.273328 7.271545 5.583735 6.151863 3.574868 4.916100 0.992136 2.540917 7.891847 7.562447 8.080875 8.726126 6.278409 7.130399 4.495973 4.707965 3.258775 4.062979 2.015950 2.541679 4.838752 4.660123 3.647742 4.468905 2.494748 2.650119 6.608388 3.043364 4.731215 0.000000 7.183608 7.666588 5.855876 5.165978 4.950092 3.302475 3.397650 0.993911 8.090574 6.788307 8.158469 9.282860 7.301672 7.018899 4.410926 4.102925 4.108013 2.712852 2.711636 2.038854 4.306042 4.557368 4.771769 2.558530 2.498182 2.877602 5.891623 4.993209 2.837879 2.999149 0.000000 2.312044 3.667989 2.660056 1.462038 4.743876 4.213799 6.365291 6.028363 3.160367 1.076802 3.664364 5.111967 4.621056 3.168264 2.698060 2.500419 4.223503 3.594654 5.025435 4.843807 2.681835 3.222887 4.762183 3.566180 5.179731 5.258675 1.987060 5.703841 5.134354 6.972678 6.033574 0.000000 4.580144 2.294325 4.681496 5.800741 5.503467 7.864636 8.237945 9.330709 2.873318 5.637243 5.305362 0.991016 2.775914 3.597898 5.904899 5.980464 6.374861 7.459669 7.731857 7.876169 6.749257 5.414424 6.650737 8.144149 8.481938 7.511827 5.064457 6.167337 8.759526 9.049154 9.835470 5.719531 0.000000 3.674785 2.352317 2.301919 4.036414 1.730132 5.291198 4.463343 5.883759 3.229839 4.701325 4.687977 3.586594 1.025487 3.147237 2.932242 3.287839 2.791309 4.512855 4.071323 4.441999 3.985275 2.669290 3.222646 5.269433 4.923416 4.128126 3.783107 2.457050 6.012726 5.292545 6.407518 4.427265 3.774957 0.000000 C6H14O12P2 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 0 326.00452199999995 AuxInfo=1/0/N:20,18,19,16,17,15,8,6,7,4,5,12,13,14,10,11,3,9,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:14.1,16.1,19.4,20.4/rA:34P4P4OOOOOOOOO1OOO1CCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;;s1s2;s1;s1;s2;s2;s2;s3;s4s15;s5s15;s6s16;s7s17;s8s18s19;s15;s16;s17;s18;s19;s20;s4;s5;s6;s7;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4409710 0.1915714 0.1871734 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= 12246 NPrTT= 61186 LenC2= 10694 LenP2D= 33217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.46D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.92999844039 -1820.12784434245 -0.197845902063 -1819.98072041053 0.147123931919 -1819.02898581457 0.951734595959 -1819.02879807639 0.000187738184 -1807.37558520097 11.653212875421 -1819.10302924291 -11.727444041946 -1819.82983404450 -0.726804801586 -1820.72696957088 -0.897135526377 -1820.73080906940 -0.003839498527 -1820.77600397493 -0.045194905530 -1820.78040620077 -0.004402225835 -1820.78169758363 -0.001291382866 -1820.78175499690 -0.000057413271 -1820.78178244493 -0.000027448029 -1820.78178474035 -0.000002295413 -1820.78178559619 -0.000000855839 -1820.78178571523 -0.000000119042 -1820.78178574937 -0.000000034143 -1820.78178575252 -0.000000003145 -1820.78178575312 -0.000000000609 -1820.78178575315 -0.000000000025 -1820.78178575 22 1.813788311054e+03 -8.874989395461e+03 2.952346140477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084172. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.99D+02 4.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.43D+01 8.88D-01. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.20D-01 5.09D-02. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.89D-04 1.10D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.98D-08 1.47D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.60D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.04D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.567 0.034 142.333 -5.379 -2.704 133.169 269.017 8.442 268.936 -19.566 -10.453 263.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3155.900S 2017-10-20T08:31:36.000+02:00 -76.56118 -76.54540 -18.82480 -18.82323 -18.82274 -18.82234 -18.82109 -18.81509 -18.80576 -18.80539 -18.79734 -18.78859 -18.77902 -18.77403 -10.01639 -10.01241 -10.01232 -10.00312 -9.99888 -9.99739 -6.52780 -6.51324 -4.74459 -4.74405 -4.74378 -4.73000 -4.72950 -4.72892 -1.02472 -1.00691 -1.00058 -0.99013 -0.97693 -0.97235 -0.95636 -0.95426 -0.95152 -0.93855 -0.91134 -0.90480 -0.79676 -0.71881 -0.71318 -0.63852 -0.62274 -0.60466 -0.58387 -0.56916 -0.53709 -0.53206 -0.52487 -0.51666 -0.51410 -0.50273 -0.49132 -0.48316 -0.45475 -0.45263 -0.44378 -0.42913 -0.42132 -0.40866 -0.40361 -0.39436 -0.38285 -0.37211 -0.36782 -0.35728 -0.35272 -0.34006 -0.33743 -0.33528 -0.32769 -0.31813 -0.31408 -0.30830 -0.30260 -0.30180 -0.29987 -0.29345 -0.28621 -0.28234 -0.27626 -0.27300 -0.27055 -0.26396 -0.25717 -0.24775 -0.10618 -0.06389 -0.03196 -0.02371 -0.01430 -0.00430 -0.00174 0.01531 0.02618 0.04200 0.04735 0.05177 0.05902 0.06345 0.06779 0.07965 0.08146 0.09188 0.10002 0.10170 0.11205 0.11894 0.13235 0.13742 0.14609 0.15360 0.16095 0.17042 0.17629 0.18744 0.20273 0.21589 0.24398 0.25222 0.26611 0.29550 0.30062 0.30628 0.32367 0.33415 0.34639 0.35292 0.36134 0.36495 0.37464 0.38061 0.39302 0.39408 0.40698 0.41333 0.43059 0.43672 0.44717 0.45409 0.46594 0.47597 0.49463 0.52082 0.54014 0.55617 0.56892 0.58097 0.58472 0.59697 0.60805 0.62027 0.63207 0.63294 0.64787 0.66631 0.66903 0.67251 0.70332 0.72102 0.72802 0.74136 0.74925 0.75695 0.76410 0.76935 0.78180 0.79721 0.81074 0.81915 0.82808 0.83297 0.84349 0.85134 0.87212 0.88328 0.89817 0.91236 0.91939 0.93321 0.94351 0.95802 0.97141 0.99001 0.99446 1.01171 1.02148 1.03852 1.05782 1.06415 1.08286 1.08431 1.09939 1.10845 1.14214 1.18449 1.18736 1.19306 1.25773 1.29499 1.35398 1.36979 1.41170 1.45725 1.49967 1.52009 1.60705 1.60965 1.66298 1.67358 1.73562 1.75478 1.81010 1.86448 4.56769 4.58103 4.60626 4.61955 4.66902 4.70569 6.07260 6.16774 22.34593 22.50121 22.51512 22.57445 22.59746 22.62795 41.37590 41.40173 41.42000 41.43222 41.44059 41.45808 41.46739 41.47933 41.50829 41.53759 41.54663 41.58392 166.39795 166.50982 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 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.435345 1.486462 -0.610251 -0.534751 -0.537860 -0.413499 -0.459028 -0.432664 -0.717784 -0.655927 -0.542873 -0.652719 -0.694719 -0.669706 -0.130341 -0.046246 -0.072122 -0.119556 -0.144487 -0.258130 0.277154 0.275754 0.275933 0.212368 0.219391 0.292192 0.436806 0.401598 0.358677 0.375697 0.342191 0.420328 0.413494 0.469274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P P O O O O O O O O O O O O C C C C C C 1.435345 1.486462 -0.610251 -0.097945 -0.136262 -0.054822 -0.083331 -0.090473 -0.717784 -0.235599 -0.542873 -0.239225 -0.225445 -0.669706 0.146812 0.229508 0.203811 0.092812 0.074904 0.034061 0.00000 -3.59058680e+00 -1.55744999e-01 -1.19662717e+00 1.77567075e+02 3.39520070e-02 1.42333463e+02 -5.37877056e+00 -2.70427753e+00 1.33168998e+02 -6.1100 -4.5074 0.0017 0.0021 0.0022 4.7644 51.2787 58.2960 68.0148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2454 58.2839 67.9878 87.6256 97.9847 109.9501 130.2954 132.8460 157.1417 178.8517 196.5871 205.3225 215.9671 226.2798 229.5563 241.0968 259.9482 265.7232 288.2289 304.9217 334.2734 343.4227 347.2517 353.8250 360.8474 376.6868 387.0069 405.5646 409.5380 431.7524 439.1551 445.3859 476.0118 482.3605 486.1123 541.6622 564.5264 572.6624 634.4780 683.2550 700.2717 723.5393 745.7303 784.6950 809.2510 810.3443 827.8740 853.1371 908.7204 961.9121 968.1834 970.2599 993.0690 1016.4364 1045.1502 1053.7413 1059.9631 1071.2007 1082.3925 1089.0499 1092.3666 1113.4880 1152.2720 1160.4655 1190.1997 1219.6916 1228.3821 1243.0946 1258.5197 1275.1867 1291.1804 1318.3080 1323.6814 1331.7054 1340.9040 1346.6973 1357.6016 1371.9978 1380.7708 1395.9781 1423.8663 1497.8439 2246.0811 2909.2826 2942.5161 2953.7463 2994.0315 2994.8014 3037.0456 3046.1928 3069.8283 3521.9505 3527.3855 3535.1784 3551.4126 3596.0270 5.5154 6.8177 1.9762 4.3784 6.8233 9.1266 7.2417 6.5193 8.6216 10.2482 7.6144 7.1760 5.3120 5.9056 4.0862 6.0484 6.4628 8.8955 5.1568 12.0429 3.0456 1.7234 7.7194 9.9547 6.9087 5.2721 6.1785 4.9719 6.0444 1.2217 3.5456 8.2264 3.3097 1.4859 1.2310 4.0374 8.7479 2.9782 5.2108 5.1635 9.7912 5.4524 10.1269 1.4153 3.0896 4.1238 1.6900 3.4461 3.9246 4.5395 2.2095 6.2513 3.5419 3.0935 3.4632 2.6543 4.0927 3.0540 2.9566 3.2858 4.1153 2.7916 1.2342 1.2420 1.2653 1.2325 1.1805 1.2127 1.1662 1.1956 1.1992 1.3482 1.3282 1.2592 1.2097 1.3881 1.4456 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