Gaussian 09 GINC-KIMIK2021 CBGUSER 000222588 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.09329999999994 0 1 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21281.inp" -scrdir="/scratch/" chk=000222588.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 000222588 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 (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 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 10 11 27 12 28 13 29 14 30 7 8 11 15 9 12 16 10 13 17 10 14 18 19 20 21 22 23 24 25 26 1.2078 1.4482 0.9781 1.4342 0.9779 1.4273 0.9926 1.425 0.9997 1.5577 1.5423 1.5346 1.1232 1.5434 1.5363 1.1249 1.5177 1.5362 1.1289 1.5251 1.544 1.1165 1.1033 1.1066 1.1081 1.1046 1.1071 1.1051 1.1074 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 14 7 7 7 8 8 11 6 6 6 9 9 12 6 6 6 10 10 13 7 7 7 10 10 14 1 1 8 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 28 29 30 8 11 15 11 15 15 9 12 16 12 16 16 10 13 17 13 17 17 10 14 18 14 18 18 8 9 9 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 110.0508 110.6376 110.2072 110.9853 107.8358 112.2649 108.2955 111.2849 109.5912 107.5128 107.7612 111.1491 109.4939 112.6885 108.2124 107.4715 106.4339 113.3562 110.061 111.8632 107.1308 107.8323 106.0565 112.6458 111.4435 110.6101 108.3353 107.6946 124.918 124.4551 110.6202 106.9328 109.3114 107.1124 112.144 111.3472 109.8098 112.3279 102.2362 109.2806 111.5914 111.9697 108.9694 110.6685 103.1447 109.3264 111.5857 112.0925 109.6443 112.9281 109.0423 102.7614 111.1743 111.1903 109.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 29 29 29 30 30 30 8 8 8 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 8 8 8 15 15 15 6 6 6 12 12 12 16 16 16 6 6 6 9 9 9 16 16 16 6 6 13 13 17 17 6 6 6 10 10 10 17 17 17 7 7 14 14 18 18 7 7 7 10 10 10 18 18 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 19 20 7 21 22 8 23 24 9 25 26 9 12 16 9 12 16 9 12 16 10 13 17 10 13 17 10 13 17 2 19 20 2 19 20 2 19 20 10 14 18 10 14 18 10 14 18 3 21 22 3 21 22 3 21 22 1 9 1 9 1 9 4 23 24 4 23 24 4 23 24 1 8 1 8 1 8 5 25 26 5 25 26 5 25 26 -166.0526 -44.4387 74.4836 63.1691 -177.0869 -61.7305 56.0096 175.4735 -67.9275 -50.2897 73.828 -170.1718 2.7809 -121.15 120.2668 -120.1609 115.9082 -2.675 121.2947 -2.6361 -121.2193 4.377 127.7632 -111.386 127.9161 -108.6977 12.1532 -113.3039 10.0823 130.9332 73.0898 -46.7194 -170.2161 -47.8873 -167.6965 68.8068 -167.9054 72.2854 -51.2113 -8.7757 112.3537 -126.4688 114.218 -124.6526 -3.4752 -127.0881 -5.9588 115.2187 44.9856 -69.1531 168.3931 -76.0953 169.766 47.3122 164.779 50.6403 -71.8135 168.8965 -10.2011 44.5831 -134.5144 -73.3837 107.5188 169.7152 55.4703 -67.9499 -69.9325 175.8226 52.4024 47.6146 -66.6303 169.9494 -167.2066 11.896 70.3612 -110.5362 -47.4608 131.6417 -26.342 -149.2816 88.5695 92.153 -30.7866 -152.9355 -149.6334 87.427 -34.7219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6461 LenP2D= 22187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.81D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00187 0.00401 0.00460 0.00530 0.00656 0.00908 0.01096 0.01500 0.01922 0.02230 0.02740 0.03751 0.04211 0.04259 0.04414 0.04465 0.04659 0.04931 0.05145 0.05242 0.05505 0.05634 0.05745 0.05784 0.05943 0.06014 0.06127 0.06215 0.06737 0.07993 0.10349 0.11297 0.11534 0.11671 0.12076 0.13158 0.13669 0.13932 0.13960 0.14582 0.15207 0.16000 0.16333 0.17034 0.17440 0.18354 0.19881 0.21581 0.22858 0.22918 0.24907 0.25499 0.26246 0.27636 0.28186 0.28289 0.28734 0.29371 0.29892 0.30761 0.31208 0.31316 0.31625 0.32124 0.32731 0.32798 0.32908 0.32954 0.33103 0.33246 0.33267 0.33322 0.36673 0.38491 0.40279 0.41731 0.43086 0.49494 0.50861 0.51711 0.52617 0.62924 0.85503 RFO step: Lambda=-3.24554704D-08. 1 2 0.00082458 0.00000051 0.00000049 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.38936 2.80887 1.86593 2.79253 1.87209 2.76225 1.88479 2.73591 1.90376 2.98601 2.94241 2.89473 2.09640 2.93090 2.91465 2.09090 2.90153 2.92765 2.09884 2.87528 3.02258 2.08801 2.09631 2.09560 2.08625 2.09724 2.08682 2.09973 2.09795 2.08102 1.92935 1.91589 1.85976 1.86199 1.86541 1.99608 1.88113 1.98614 1.88216 1.84770 1.85276 1.92746 1.94823 1.93872 1.91232 1.88496 1.82624 2.00640 1.92764 1.94780 1.86850 1.88290 1.80289 1.98548 1.96070 1.88721 1.94196 1.88425 2.18071 2.20105 1.90141 1.90992 1.90610 1.90057 1.92531 1.91879 1.90291 1.95928 1.81720 1.93445 1.92677 1.92866 1.89365 1.94802 1.84038 1.94862 1.92700 1.90202 1.89674 1.98510 1.92805 1.85774 1.91198 1.88908 1.88850 2.89652 -1.27752 0.79873 1.31982 -2.87907 -0.84625 0.99958 3.09237 -1.13404 -1.32355 0.83478 2.88110 0.23215 -1.87098 2.31497 -1.98257 2.19748 0.10024 2.25135 0.14821 -1.94903 0.10980 2.25248 -1.89543 2.33041 -1.81010 0.32518 -1.90871 0.23397 2.36925 1.07846 -1.01898 -3.11812 -1.07245 3.11329 1.01415 -3.13642 1.04933 -1.04981 -0.48116 1.56020 -2.57562 1.61467 -2.62716 -0.47980 -2.58734 -0.54598 1.60138 0.96511 -1.05391 3.13439 -1.08577 -3.10478 1.08351 3.09993 1.08092 -1.01397 2.70640 -0.42834 0.52612 -2.60862 -1.53050 1.61795 3.09283 1.05183 -1.03018 -1.11431 3.12788 1.04587 0.93364 -1.10736 3.09381 -2.56256 0.57208 1.61114 -1.53741 -0.45530 2.67934 0.34399 -1.82304 2.40457 2.33568 0.16865 -1.88693 -1.84463 2.27152 0.21594 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00003 0.00003 0.00001 0.00015 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00029 0.00002 0.00004 -0.00003 -0.00009 -0.00001 0.00007 0.00003 0.00003 -0.00007 0.00003 -0.00007 0.00004 0.00001 -0.00003 -0.00008 0.00006 0.00000 0.00004 0.00008 -0.00010 -0.00001 -0.00002 0.00001 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-0.00003 0.00001 -0.00003 0.00006 -0.00001 0.00000 0.00011 0.00005 0.00002 -0.00010 -0.00010 0.00002 0.00004 0.00006 0.00002 -0.00010 0.00005 -0.00007 0.00241 0.00241 0.00253 0.00017 0.00023 0.00022 -0.00054 -0.00058 -0.00051 0.00069 0.00063 0.00060 -0.00067 -0.00076 -0.00078 -0.00063 -0.00072 -0.00075 -0.00070 -0.00079 -0.00082 0.00040 0.00049 0.00032 0.00046 0.00054 0.00037 0.00043 0.00052 0.00034 0.00029 0.00023 0.00026 0.00026 0.00019 0.00022 0.00033 0.00026 0.00029 0.00064 0.00054 0.00045 0.00073 0.00063 0.00054 0.00073 0.00063 0.00054 0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00011 0.00002 -0.00002 -0.00004 0.00037 0.00002 0.00037 0.00001 0.00037 0.00001 -0.00007 -0.00013 -0.00004 0.00002 -0.00004 0.00005 0.00010 0.00004 0.00013 -0.00077 -0.00041 -0.00078 -0.00042 -0.00058 -0.00022 -0.00138 -0.00141 -0.00130 -0.00127 -0.00130 -0.00119 -0.00137 -0.00140 -0.00129 2.38936 2.80883 1.86595 2.79254 1.87208 2.76208 1.88479 2.73589 1.90378 2.98603 2.94237 2.89470 2.09641 2.93090 2.91459 2.09090 2.90143 2.92774 2.09886 2.87528 3.02270 2.08801 2.09631 2.09561 2.08625 2.09723 2.08682 2.09974 2.09796 2.08104 1.92928 1.91591 1.85982 1.86206 1.86545 1.99615 1.88111 1.98605 1.88212 1.84774 1.85278 1.92750 1.94819 1.93877 1.91223 1.88498 1.82630 2.00634 1.92758 1.94786 1.86857 1.88284 1.80307 1.98548 1.96076 1.88703 1.94200 1.88416 2.18072 2.20104 1.90140 1.90984 1.90620 1.90062 1.92530 1.91871 1.90293 1.95926 1.81721 1.93443 1.92682 1.92865 1.89365 1.94813 1.84043 1.94864 1.92689 1.90192 1.89676 1.98514 1.92811 1.85776 1.91188 1.88913 1.88843 2.89892 -1.27511 0.80125 1.31999 -2.87884 -0.84603 0.99904 3.09180 -1.13455 -1.32286 0.83542 2.88170 0.23149 -1.87174 2.31418 -1.98320 2.19676 0.09949 2.25065 0.14742 -1.94984 0.11021 2.25297 -1.89511 2.33087 -1.80955 0.32555 -1.90827 0.23449 2.36959 1.07876 -1.01875 -3.11786 -1.07219 3.11348 1.01438 -3.13609 1.04959 -1.04952 -0.48051 1.56074 -2.57517 1.61540 -2.62653 -0.47925 -2.58661 -0.54535 1.60192 0.96513 -1.05391 3.13435 -1.08582 -3.10487 1.08340 3.09995 1.08090 -1.01402 2.70677 -0.42832 0.52648 -2.60861 -1.53014 1.61796 3.09276 1.05170 -1.03021 -1.11429 3.12784 1.04592 0.93374 -1.10733 3.09394 -2.56333 0.57167 1.61036 -1.53783 -0.45587 2.67912 0.34262 -1.82445 2.40327 2.33441 0.16735 -1.88812 -1.84601 2.27011 0.21465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.003735 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 10 11 27 12 28 13 29 14 30 7 8 11 15 9 12 16 10 13 17 10 14 18 19 20 21 22 23 24 25 26 1.2644 1.4864 0.9874 1.4777 0.9907 1.4617 0.9974 1.4478 1.0074 1.5801 1.5571 1.5318 1.1094 1.551 1.5424 1.1065 1.5354 1.5492 1.1107 1.5215 1.5995 1.1049 1.1093 1.1089 1.104 1.1098 1.1043 1.1111 1.1102 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 13 14 7 7 7 8 8 11 6 6 6 9 9 12 6 6 6 10 10 13 7 7 7 10 10 14 1 1 8 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 28 29 30 8 11 15 11 15 15 9 12 16 12 16 16 10 13 17 13 17 17 10 14 18 14 18 18 8 9 9 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 110.5435 109.7722 106.5562 106.6843 106.88 114.3669 107.7809 113.7974 107.8397 105.8655 106.1551 110.4352 111.6254 111.0806 109.568 108.0004 104.6356 114.9582 110.4458 111.6007 107.057 107.8825 103.2979 113.7598 112.3399 108.1291 111.2661 107.9597 124.9453 126.1108 108.9426 109.4303 109.2117 108.8944 110.3119 109.9387 109.0286 112.2587 104.1176 110.836 110.3956 110.5042 108.4979 111.6132 105.4457 111.6474 110.4088 108.9776 108.6752 113.7379 110.4691 106.4409 109.5483 108.2364 108.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 27 27 27 28 28 28 29 29 29 30 30 30 8 8 8 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 8 8 8 15 15 15 6 6 6 12 12 12 16 16 16 6 6 6 9 9 9 16 16 16 6 6 13 13 17 17 6 6 6 10 10 10 17 17 17 7 7 14 14 18 18 7 7 7 10 10 10 18 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 6 19 20 7 21 22 8 23 24 9 25 26 9 12 16 9 12 16 9 12 16 10 13 17 10 13 17 10 13 17 2 19 20 2 19 20 2 19 20 10 14 18 10 14 18 10 14 18 3 21 22 3 21 22 3 21 22 1 9 1 9 1 9 4 23 24 4 23 24 4 23 24 1 8 1 8 1 8 5 25 26 5 25 26 5 25 165.9581 -73.1965 45.7636 75.6201 -164.9586 -48.4863 57.2716 177.1798 -64.9759 -75.8336 47.8296 165.075 13.3014 -107.1994 132.6378 -113.5932 125.9061 5.7433 128.9926 8.4919 -111.6709 6.2912 129.0576 -108.6001 133.5227 -103.7109 18.6314 -109.3608 13.4056 135.748 61.7913 -58.3834 -178.655 -61.4471 178.3783 58.1066 -179.7034 60.1219 -60.1497 -27.5682 89.393 -147.5723 92.5138 -150.525 -27.4904 -148.2436 -31.2823 91.7523 55.2965 -60.3843 179.5871 -62.2101 -177.8909 62.0806 177.6129 61.9321 -58.0965 155.0652 -24.5418 30.1442 -149.4628 -87.6914 92.7016 177.2062 60.2657 -59.0248 -63.845 179.2144 59.9239 53.4934 -63.4472 177.2624 -146.8237 32.7776 92.3115 -88.0873 -26.0865 153.5148 19.7093 -104.4527 137.7715 133.8247 9.6627 -108.1131 -105.6896 130.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541100 0.000000 4.466194 5.148359 0.000000 2.937211 4.781797 5.136847 0.000000 4.076942 2.824543 5.172641 5.913152 0.000000 3.611391 2.397280 2.851379 3.813011 3.519099 0.000000 3.607887 3.052991 2.468012 4.834659 2.766825 1.557667 0.000000 2.420856 2.765151 3.601247 2.438183 3.751526 1.542308 2.505335 0.000000 2.422527 3.612056 3.169078 4.501373 2.475655 2.505009 1.543379 2.501886 0.000000 1.207765 3.555925 3.621336 3.043540 3.293814 2.450826 2.451494 1.517694 1.525053 0.000000 4.745645 1.448200 4.168636 4.631533 3.605115 1.534630 2.567653 2.540115 3.617553 3.621694 0.000000 4.541093 4.437439 1.434158 5.660102 4.089843 2.552118 1.536291 3.614375 2.563466 3.521835 3.619756 0.000000 2.955758 4.048964 3.860666 1.427296 5.278887 2.572364 3.695595 1.536161 3.717990 2.529742 3.558372 4.392679 0.000000 3.112205 3.687171 4.604007 5.469920 1.424957 3.559095 2.569282 3.510356 1.544047 2.523420 4.198249 3.713767 4.905120 0.000000 4.220366 3.351611 2.335392 3.968843 4.572608 1.123233 2.187796 2.191374 3.255096 3.157877 2.157349 2.492287 2.561356 4.508408 0.000000 4.383818 2.782407 3.392519 5.685972 2.204507 2.204793 1.124880 3.261218 2.175451 3.247414 2.540761 2.159451 4.599200 2.518122 2.942490 0.000000 2.827170 2.248772 4.672438 2.587394 3.659164 2.201696 3.203377 1.128857 3.134841 2.141731 2.527406 4.514470 2.167068 3.709867 3.005475 3.666705 0.000000 2.690580 4.710102 2.981352 4.991938 3.347962 3.316912 2.210976 3.309560 1.116467 2.154885 4.580455 2.573133 4.238377 2.162984 3.811023 2.910704 4.089434 0.000000 5.585672 2.090804 4.291354 5.678004 3.799931 2.202024 2.749113 3.504502 4.054726 4.406730 1.103338 3.524184 4.518067 4.536030 2.600566 2.397431 3.592406 4.933420 0.000000 5.255264 2.065205 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13243 0.85923 0.97258 0.83431 1.24307 1.18613 0.98446 0.33533 0.28464 0.32998 1.13226 0.85963 0.93516 0.90437 1.32738 1.15648 0.98535 0.52857 0.43738 0.21847 1.13230 0.85953 0.94470 0.89017 1.18604 1.13787 1.13678 0.39055 0.37258 0.37169 1.13228 0.85955 0.94156 0.89142 1.09030 1.02850 1.34551 0.37427 0.23691 0.52972 1.13227 0.85954 0.94092 0.89312 1.18142 1.16440 1.12107 0.40775 0.36338 0.37219 1.17429 0.81405 0.71915 0.60331 0.85235 0.88506 0.89544 0.01748 0.11090 0.04934 1.17429 0.81406 0.71895 0.59333 0.88012 0.84122 0.91184 0.09263 0.00932 0.12408 1.17424 0.81399 0.72280 0.59673 0.89291 0.85774 0.91066 0.05388 0.03098 0.18824 1.17427 0.81395 0.72366 0.60109 0.87254 0.88621 0.89440 0.06862 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22.7501 -19.5220 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 0 188.09329999999994 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.983696 0.000000 3.610134 5.281621 0.000000 2.863060 5.198941 4.745239 0.000000 4.672414 2.708242 5.225395 6.254898 0.000000 3.635159 2.463880 2.966439 3.899341 3.607690 0.000000 3.575621 3.049934 2.507848 4.872247 2.847728 1.580129 0.000000 2.486008 3.021961 3.381059 2.490995 4.003225 1.557054 2.519929 0.000000 2.486235 3.525100 3.032265 4.516158 2.553191 2.503213 1.550965 2.487839 0.000000 1.264394 3.814531 3.068068 3.035180 3.681606 2.447464 2.409598 1.535422 1.521535 0.000000 4.895488 1.486390 4.399928 4.773156 3.628886 1.531826 2.615450 2.587612 3.580402 3.689006 0.000000 4.127076 4.485281 1.477743 5.472050 4.189183 2.564672 1.542366 3.491599 2.550532 3.237456 3.737306 0.000000 2.928463 4.313967 3.667856 1.461722 5.551459 2.619223 3.749963 1.549248 3.804637 2.551293 3.587895 4.280576 0.000000 3.334845 3.176928 4.613746 5.237201 1.447781 3.367936 2.638717 3.257446 1.599480 2.527433 3.880273 3.930109 4.739110 0.000000 4.123530 3.394409 2.602037 4.031090 4.629850 1.109365 2.190460 2.171052 3.292443 3.095644 2.122810 2.494723 2.589985 4.388716 0.000000 4.509732 2.814483 3.439022 5.816520 2.312961 2.238239 1.106456 3.362714 2.186150 3.326347 2.648172 2.158211 4.693574 2.684319 2.896513 0.000000 2.966049 2.593100 4.459934 2.674603 3.857986 2.205942 3.186164 1.110658 2.981476 2.142780 2.617777 4.406229 2.165747 3.195451 2.998885 3.788235 0.000000 2.707343 4.577660 3.003800 5.166143 3.159126 3.431835 2.220160 3.421420 1.104926 2.180701 4.594537 2.623997 4.545413 2.206601 4.038497 2.771156 4.005096 0.000000 5.739544 2.127227 4.605719 5.762358 3.932532 2.181014 2.860592 3.543024 4.120142 4.500076 1.109318 3.721257 4.477980 4.460309 2.458489 2.592049 3.704214 5.015714 0.000000 5.298487 2.122885 4.981301 4.536302 4.598996 2.175963 3.566814 2.826639 4.429416 4.207120 1.108943 4.564790 3.416230 4.739600 2.452883 3.737090 2.709622 5.468075 1.806242 0.000000 5.069950 4.680488 2.048994 6.006850 4.782285 2.809509 2.187355 4.028785 3.511849 4.119085 3.700829 1.103994 4.675047 4.766283 2.428721 2.510361 4.920274 3.701261 3.409695 4.452748 0.000000 4.567761 5.156803 2.140582 6.330134 4.277855 3.537737 2.193110 4.371805 2.821530 3.808451 4.618159 1.109810 5.247207 4.067430 3.593486 2.489649 5.224417 2.497080 4.524533 5.536216 1.796646 0.000000 4.004199 4.323643 4.354234 2.053264 6.044085 2.886124 4.294419 2.193815 4.614213 3.508826 3.449111 4.851416 1.104296 5.431489 2.692453 5.112520 2.527393 5.448263 4.296470 2.952455 5.028185 5.899078 0.000000 3.052117 4.985613 2.936606 2.137645 5.975744 2.857019 3.741387 2.180454 3.919940 2.787171 4.071889 3.852870 1.111129 5.144009 2.489510 4.776593 3.083805 4.457536 4.780906 4.022674 4.210235 4.805281 1.799963 0.000000 3.168055 3.018482 5.124782 4.680527 2.110153 3.496935 3.254108 2.993978 2.231406 2.485521 3.873685 4.639661 4.402968 1.110188 4.560541 3.434895 2.601380 2.993506 4.660375 4.529835 5.438670 4.954223 5.043438 5.013518 0.000000 3.648673 4.235089 5.146513 5.927136 2.052135 4.377954 3.450708 4.179899 2.207592 3.157491 4.969388 4.510403 5.576745 1.101231 5.342445 3.465733 4.150222 2.295953 5.495714 5.839807 5.435206 4.406013 6.363627 5.906387 1.791383 0.000000 5.861328 0.987410 6.204461 5.803107 3.382843 3.319705 4.004443 3.832704 4.499172 4.733927 2.052901 5.396415 4.984008 4.005655 4.136765 3.674996 3.253541 5.546559 2.494615 2.325302 5.487652 6.071166 4.822316 5.730888 3.740992 5.014688 0.000000 3.040058 5.633266 0.990667 4.653028 5.234746 3.454512 2.826974 3.514189 2.819666 2.782764 4.953641 2.038529 3.829372 4.406073 3.319821 3.792807 4.550983 2.534046 5.286163 5.562209 2.877254 2.353027 4.696208 3.136357 4.913339 4.767729 6.595739 0.000000 2.078326 5.441446 4.546823 0.997387 6.049266 4.094471 4.762690 2.620326 4.131390 2.610578 5.144144 5.318525 1.990549 4.872110 4.330234 5.742076 2.890161 4.627777 6.122140 5.103015 6.007479 6.047243 2.870799 2.406837 4.364871 5.411993 6.140043 4.252469 0.000000 4.821278 1.737237 5.248780 5.937450 1.007425 3.113463 2.767766 3.627731 2.837609 3.709630 2.798023 4.230675 5.150893 1.987072 4.151282 2.223149 3.367393 3.680155 3.137583 3.720176 4.663912 4.546791 5.480983 5.670356 2.276414 2.865949 2.383745 5.406174 5.891598 0.000000 0.7656699 0.5630305 0.5163761 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6464 LenP2D= 22165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.66D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -727.441622854275 -727.544095713632 -0.102472859357 -727.692535610261 -0.148439896629 -727.383062835156 0.309472775105 -727.702685908795 -0.319623073638 -727.733856230104 -0.031170321309 -727.733925739268 -0.000069509164 -727.733940733293 -0.000014994025 -727.733941800604 -0.000001067311 -727.734026323649 -0.000084523045 -727.734026659696 -0.000000336046 -727.734026625082 0.000000034614 -727.734026689945 -0.000000064864 -727.734026693785 -0.000000003840 -727.734026694228 -0.000000000443 -727.734026694228 0.000000000000 -727.734026694244 -0.000000000016 -727.734026694 17 7.250599719305e+02 -3.767092360010e+03 1.283328764904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13971024e+00 8.59318761e-01 5.12267891e-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 8 8 8 8 8 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 0.051878785 -0.061280106 -0.020747916 0.001914156 -0.018722086 0.014204595 0.010033566 0.011769593 -0.020854079 0.025631792 -0.011794710 0.002030571 -0.000813785 0.011709499 0.021335130 -0.002051379 0.015276489 -0.002306677 -0.017369239 0.000398790 0.008388030 0.000685480 0.010557627 0.010915228 -0.002951591 0.002112197 -0.012673037 -0.044764129 0.053264633 0.015151984 0.004028050 0.006476729 -0.009409655 -0.009196480 0.006700882 0.007475435 0.003734807 0.005341860 0.000747396 -0.008703037 -0.016710642 0.003947131 0.000515781 -0.006435693 0.006800225 0.006055544 -0.001782069 -0.008625916 -0.003218042 0.000127183 -0.011255607 0.003162578 -0.000605908 0.004280884 -0.003493467 0.002885029 -0.004467363 -0.000887553 0.003989475 -0.004490989 -0.001414803 -0.003851957 0.004168033 -0.004690412 -0.002891238 0.004790334 -0.007243791 -0.000143422 -0.001280651 -0.007744311 0.003170644 -0.003047576 0.000960673 -0.004025315 -0.006962011 0.004395968 -0.002308278 -0.004637297 -0.000057423 0.002300573 0.009016825 0.005102128 -0.009308993 -0.004473211 -0.002240993 -0.000302802 -0.000023760 -0.001258874 0.004082016 0.002003946 0.061280106 0.013888937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.750977058393 -727.750984206954 -0.000007148562 -727.750983673847 0.000000533107 -727.750984441250 -0.000000767403 -727.750984462057 -0.000000020807 -727.750984468811 -0.000000006754 -727.750984469143 -0.000000000332 -727.750984469188 -0.000000000045 -727.750984469172 0.000000000015 -727.750984469 9 7.243850146659e+02 -3.755497261107e+03 1.278026625307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806527 -18.773256 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0.496701 0.520825 0.538167 0.561423 0.585102 0.611151 0.625273 0.646039 0.665347 0.677824 0.691363 0.702637 0.751587 0.768446 0.795452 0.814850 0.826020 0.843367 0.862374 0.870376 0.884938 0.899738 0.925261 0.943541 0.952106 0.961629 0.976922 0.997558 1.021067 1.024285 1.033366 1.039694 1.068558 1.095399 1.105864 1.113634 1.128617 1.144838 1.158479 1.172044 1.204007 1.237258 1.265129 1.337858 1.366061 1.416580 1.473101 1.626667 1.655652 1.686680 1.716890 1.752822 22.384860 22.488348 22.511217 22.557785 22.577898 22.628508 22.668808 22.676364 22.693201 41.431451 41.465939 41.517375 41.522734 41.549549 29.119261 29.116894 29.119099 29.117966 29.118630 15.955390 15.959615 15.959333 15.960040 15.959447 15.957435 15.955657 15.957184 15.955312 2.550925 2.611546 2.537920 2.531145 2.547547 1.487510 1.547629 1.601699 1.609742 1.577792 1.547819 1.708210 1.423082 1.496795 1.322636 1.354864 1.606101 1.432970 1.305491 1.244047 1.458027 1.561961 1.728728 1.348939 1.632186 1.501767 1.680135 1.556201 1.615204 1.594725 1.828995 1.621899 1.532670 1.908706 2.159097 2.061112 2.175347 2.196136 2.232795 2.259209 2.281934 2.088848 1.539553 1.494223 1.457630 1.408887 1.713242 1.228300 1.426305 1.558439 1.817159 1.548521 1.531735 1.344404 1.558782 1.402375 1.667088 1.442572 1.492409 1.425206 1.309143 1.450087 1.717493 1.641890 1.566555 1.755573 1.807883 1.747830 1.531390 1.826674 1.539862 1.798210 1.532053 1.754014 1.815093 1.823584 1.739757 1.865629 2.004120 1.913896 2.107348 2.243739 2.141676 2.305078 2.047626 2.114249 2.328029 1.848094 1.844658 2.193711 2.197900 2.023691 2.149480 2.685140 2.211250 1.911902 2.107274 1.848626 2.374498 2.304278 2.501193 2.136259 2.306571 2.553559 2.567961 2.720776 2.858755 2.669410 2.929088 3.063903 2.878890 2.971356 2.774534 2.962123 2.771526 2.869302 3.009190 2.921445 2.922155 2.709535 2.855653 2.982532 2.914943 2.997721 2.879721 2.762529 2.699523 2.866256 2.805808 2.749004 2.788969 2.878414 2.821962 2.750642 3.020837 3.044947 3.051810 3.494199 3.296066 4.681033 4.604538 4.943928 4.825636 4.750595 57.419829 57.404430 57.405724 57.393220 57.397030 57.393939 57.396334 57.384522 57.387934 105.852258 105.851863 105.849878 105.847766 105.843127 7.243850146659D+02 PT7063.600S Mon Dec 4 14:20:56 2017 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 O O O O O 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 -0.162164 -0.485048 -0.422199 -0.430025 -0.436062 -0.121367 -0.159844 -0.242166 -0.261643 0.037873 -0.403407 -0.436251 -0.383942 -0.376720 0.272682 0.272290 0.315554 0.247409 0.217127 0.215795 0.223590 0.208842 0.221815 0.191325 0.221005 0.221062 0.371784 0.341046 0.364355 0.377282 0.00000 -9.99872 -9.97741 -9.95661 -9.95177 -9.94241 -9.92836 -9.92075 -9.92030 -9.91779 -0.96803 -0.96625 -0.93677 -0.91822 -0.91012 -0.78794 -0.70975 -0.68860 -0.65850 -0.60688 -0.57622 -0.57235 -0.52501 -0.49896 -0.49083 -0.46610 -0.45525 -0.44977 -0.43415 -0.42207 -0.41386 -0.40158 -0.39062 -0.37901 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22.51122 22.55779 22.57790 22.62851 22.66881 22.67636 22.69320 41.43145 41.46594 41.51738 41.52273 41.54955 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80653 -18.77326 -18.77216 -18.74473 -18.74013 -9.99872 -9.97741 -9.95661 -9.95177 -9.94241 -9.92836 -9.92075 -9.92030 -9.91779 -0.96803 -0.96625 -0.93677 -0.91822 -0.91012 -0.78794 -0.70975 -0.68860 -0.65850 -0.60688 -0.57622 -0.57235 -0.52501 -0.49896 -0.49083 -0.46610 -0.45525 -0.44977 -0.43415 -0.42207 -0.41386 -0.40158 -0.39062 -0.37901 -0.37175 -0.36740 -0.35497 -0.34485 -0.33668 -0.33085 -0.32229 -0.30756 -0.30527 -0.28283 -0.27466 -0.26671 -0.25469 -0.23408 -0.21822 -0.20889 -0.20398 -0.07955 -0.00111 0.02386 0.04981 0.06002 0.07645 0.08305 0.09488 0.09597 0.10727 0.11286 0.11997 0.12479 0.13121 0.13714 0.14432 0.15176 0.16369 0.16586 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13252 0.85916 0.97409 0.86488 1.22979 1.14016 1.00158 0.37465 0.32882 0.31701 1.13228 0.85964 0.93339 0.91480 1.33877 1.13034 0.98526 0.54544 0.42599 0.23919 1.13236 0.85950 0.94655 0.90734 1.19507 1.08462 1.15322 0.43670 0.32131 0.40639 1.13234 0.85950 0.94513 0.90548 1.09342 1.02653 1.32046 0.39906 0.24831 0.51391 1.13231 0.85951 0.94311 0.90348 1.16746 1.11935 1.16232 0.43212 0.32021 0.40125 1.17432 0.81406 0.72202 0.59465 0.84974 0.88861 0.88482 0.03751 0.12047 -0.01055 1.17433 0.81406 0.72206 0.59405 0.88343 0.83474 0.89986 0.12595 0.03205 0.10651 1.17428 0.81402 0.72577 0.58187 0.88676 0.84932 0.90997 0.03855 0.06287 0.17209 1.17432 0.81395 0.72364 0.62048 0.86749 0.88065 0.88305 0.06282 0.08617 0.13506 1.17475 0.81368 0.79706 0.38046 0.88764 0.83614 0.69543 0.06916 0.09753 0.15964 1.17446 0.81414 0.74541 0.65338 0.96284 0.82325 0.78176 0.23794 0.12308 0.07456 1.17445 0.81414 0.74213 0.65159 0.82777 0.96408 0.78053 0.12064 0.27837 0.08097 1.17442 0.81418 0.74117 0.63917 0.78483 0.86204 0.93291 0.10081 0.14103 0.19451 1.17444 0.81418 0.74148 0.63303 0.88093 0.89642 0.79198 0.17003 0.16672 0.10111 0.51149 0.24141 0.50978 0.21815 0.50402 0.21083 0.51441 0.22461 0.51453 0.26702 0.51502 0.26994 0.51673 0.25923 0.51491 0.26993 0.51717 0.27606 0.51162 0.27301 0.51586 0.27901 0.51749 0.24974 0.48236 0.14056 0.48688 0.15293 0.47299 0.16322 0.46070 0.16412 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 O O O O O 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 -0.222673 -0.505096 -0.443061 -0.444139 -0.441133 -0.075654 -0.187056 -0.215492 -0.247622 0.088517 -0.390813 -0.434670 -0.385065 -0.370336 0.247104 0.272070 0.285148 0.260979 0.218449 0.215037 0.224048 0.215166 0.206775 0.215369 0.205126 0.232768 0.377081 0.360196 0.363798 0.375182 0.00000 -1.05081182e+00 1.31837171e+00 1.07017216e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6709 3.3510 2.7201 5.0756 -100.2220 -79.8400 -83.6586 -0.9750 10.4204 11.9427 -12.3151 8.0669 4.2483 -0.9750 10.4204 11.9427 -29.9490 13.3563 58.1783 6.2140 2.7526 0.1641 22.1716 15.0153 21.8433 -16.1081 -1547.6902 -813.7713 -1087.4714 -89.9323 228.6964 -11.3044 6.0834 144.3215 153.5997 -342.0211 -462.3587 -337.2010 43.6327 61.9442 -20.0135 0 -727.7509845 3.617E-9 1.491E-5 -9.1559901,5.9975105,3.1584796,-0.7248625,7.7473084,8.8791011 C01 [X(C9H16O5)] -1.0508118 1.3183717 1.0701722 @ -0.000004123 -0.000000298 0.000018647 0.000021226 0.000001642 -0.000004498 0.000015640 -0.000020049 0.000003176 -0.000040979 0.000042380 -0.000007117 -0.000028219 -0.000012646 -0.000020295 -0.000003442 0.000001405 0.000011476 -0.000007792 0.000006745 -0.000016725 -0.000018406 -0.000008524 -0.000007308 0.000006301 0.000035658 -0.000028657 0.000010810 -0.000008094 -0.000009458 -0.000010868 -0.000004448 0.000013663 -0.000012614 0.000000632 0.000023123 0.000060163 -0.000031578 -0.000007356 -0.000012492 -0.000005723 0.000036468 0.000001010 0.000002613 -0.000004574 0.000002455 -0.000006395 0.000005075 0.000006022 0.000010456 0.000008318 -0.000005386 -0.000005969 0.000003131 0.000000781 0.000003359 -0.000003840 0.000007343 -0.000000662 -0.000015651 -0.000008829 -0.000002970 -0.000003600 0.000004441 -0.000004768 -0.000002039 -0.000005235 0.000002149 0.000008934 -0.000001789 0.000000409 0.000004854 0.000006331 0.000000516 -0.000007623 0.000009076 -0.000009216 -0.000004439 -0.000020387 0.000010566 0.000005040 -0.000003139 0.000006632 -0.000013164 0.000003754 -0.000004780 0.000009113 0.000028346 0.000000955 0.000005326 188.09329999999994 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222588 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14328.inp" -scrdir="/scratch/" chk=000222588-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 000222588 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000364 0.000084 0.026524 0.008973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.622266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.3346703469 172 400 172 55 55 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 30 30 30 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 0 188.09329999999994 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.983697 0.000000 3.610133 5.281620 0.000000 2.863060 5.198942 4.745238 0.000000 4.672413 2.708242 5.225394 6.254897 0.000000 3.635159 2.463881 2.966439 3.899341 3.607691 0.000000 3.575621 3.049934 2.507848 4.872247 2.847727 1.580130 0.000000 2.486008 3.021961 3.381059 2.490996 4.003224 1.557054 2.519929 0.000000 2.486235 3.525100 3.032265 4.516158 2.553191 2.503213 1.550965 2.487839 0.000000 1.264394 3.814531 3.068067 3.035180 3.681606 2.447464 2.409598 1.535422 1.521535 0.000000 4.895488 1.486389 4.399928 4.773156 3.628885 1.531826 2.615450 2.587611 3.580401 3.689006 0.000000 4.127076 4.485281 1.477743 5.472049 4.189183 2.564672 1.542366 3.491600 2.550532 3.237456 3.737306 0.000000 2.928462 4.313968 3.667855 1.461723 5.551458 2.619222 3.749963 1.549248 3.804637 2.551292 3.587895 4.280576 0.000000 3.334845 3.176928 4.613746 5.237201 1.447780 3.367937 2.638716 3.257446 1.599479 2.527434 3.880273 3.930109 4.739110 0.000000 4.123530 3.394408 2.602036 4.031091 4.629849 1.109364 2.190460 2.171052 3.292443 3.095644 2.122809 2.494723 2.589985 4.388716 0.000000 4.509732 2.814484 3.439022 5.816520 2.312961 2.238239 1.106456 3.362714 2.186149 3.326347 2.648172 2.158210 4.693574 2.684319 2.896512 0.000000 2.966050 2.593101 4.459934 2.674604 3.857985 2.205942 3.186165 1.110659 2.981476 2.142780 2.617777 4.406230 2.165747 3.195452 2.998885 3.788235 0.000000 2.707342 4.577661 3.003799 5.166143 3.159126 3.431835 2.220161 3.421421 1.104926 2.180702 4.594537 2.623997 4.545413 2.206601 4.038497 2.771156 4.005096 0.000000 5.739543 2.127227 4.605719 5.762358 3.932532 2.181014 2.860592 3.543024 4.120142 4.500076 1.109318 3.721257 4.477980 4.460309 2.458489 2.592049 3.704214 5.015715 0.000000 5.298487 2.122886 4.981301 4.536302 4.598996 2.175963 3.566814 2.826638 4.429416 4.207120 1.108944 4.564790 3.416229 4.739600 2.452882 3.737091 2.709622 5.468075 1.806242 0.000000 5.069950 4.680488 2.048994 6.006850 4.782285 2.809509 2.187356 4.028786 3.511849 4.119085 3.700830 1.103994 4.675047 4.766284 2.428721 2.510361 4.920275 3.701262 3.409696 4.452748 0.000000 4.567761 5.156803 2.140582 6.330134 4.277855 3.537737 2.193110 4.371806 2.821530 3.808451 4.618159 1.109810 5.247206 4.067430 3.593486 2.489649 5.224417 2.497081 4.524533 5.536216 1.796645 0.000000 4.004199 4.323643 4.354234 2.053265 6.044084 2.886124 4.294419 2.193815 4.614213 3.508826 3.449111 4.851416 1.104296 5.431489 2.692453 5.112520 2.527393 5.448263 4.296470 2.952454 5.028185 5.899078 0.000000 3.052118 4.985613 2.936605 2.137646 5.975743 2.857019 3.741388 2.180454 3.919940 2.787171 4.071889 3.852870 1.111129 5.144009 2.489510 4.776593 3.083805 4.457536 4.780905 4.022673 4.210235 4.805281 1.799963 0.000000 3.168055 3.018483 5.124781 4.680527 2.110153 3.496935 3.254108 2.993978 2.231406 2.485521 3.873685 4.639661 4.402968 1.110189 4.560541 3.434896 2.601380 2.993507 4.660376 4.529836 5.438670 4.954223 5.043438 5.013518 0.000000 3.648672 4.235089 5.146512 5.927136 2.052135 4.377955 3.450708 4.179899 2.207592 3.157491 4.969388 4.510403 5.576745 1.101231 5.342445 3.465733 4.150222 2.295953 5.495714 5.839808 5.435207 4.406014 6.363627 5.906387 1.791383 0.000000 5.861329 0.987411 6.204461 5.803108 3.382843 3.319706 4.004444 3.832705 4.499172 4.733927 2.052902 5.396416 4.984009 4.005655 4.136765 3.674997 3.253541 5.546559 2.494615 2.325303 5.487653 6.071166 4.822316 5.730888 3.740993 5.014688 0.000000 3.040057 5.633267 0.990667 4.653028 5.234746 3.454512 2.826974 3.514189 2.819666 2.782764 4.953640 2.038529 3.829371 4.406073 3.319822 3.792807 4.550983 2.534047 5.286163 5.562209 2.877255 2.353027 4.696208 3.136357 4.913339 4.767729 6.595740 0.000000 2.078325 5.441447 4.546823 0.997387 6.049266 4.094471 4.762690 2.620326 4.131389 2.610578 5.144144 5.318525 1.990550 4.872110 4.330234 5.742076 2.890161 4.627776 6.122140 5.103015 6.007479 6.047243 2.870800 2.406838 4.364870 5.411992 6.140043 4.252468 0.000000 4.821277 1.737237 5.248779 5.937449 1.007425 3.113463 2.767765 3.627731 2.837609 3.709630 2.798022 4.230675 5.150893 1.987071 4.151281 2.223149 3.367393 3.680155 3.137582 3.720176 4.663913 4.546791 5.480982 5.670356 2.276415 2.865949 2.383745 5.406174 5.891597 0.000000 C9H16O5 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 0 188.09329999999994 AuxInfo=1/0/N:11,12,13,14,6,7,8,9,10,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:30O1OOOOCCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s2s6;s3s7;s4s8;s5s9;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7656701 0.5630305 0.5163762 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= 6786 NPrTT= 34272 LenC2= 6464 LenP2D= 22165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.66D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -727.473975015796 -727.568899614427 -0.094924598631 -727.696402081731 -0.127502467303 -727.183478950955 0.512923130776 -727.695324742264 -0.511845791310 -727.750862548983 -0.055537806719 -727.751095418809 -0.000232869826 -727.751170472483 -0.000075053674 -727.751173531213 -0.000003058730 -727.751130441279 0.000043089934 -727.751130650634 -0.000000209355 -727.751130670945 -0.000000020311 -727.751130720832 -0.000000049888 -727.751130726739 -0.000000005907 -727.751130727167 -0.000000000427 -727.751130727240 -0.000000000073 -727.751130727247 -0.000000000007 -727.751130727 17 7.243842921528e+02 -3.755496625389e+03 1.278026532162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.51D+02 4.44D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 4.37D+01 1.39D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 8.53D-02 2.90D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 2.67D-05 3.78D-04. 51 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 1.90D-09 8.53D-06. 3 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 3.15D-13 8.99D-08. 1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 2.18D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.682 0.518 104.125 -3.062 5.106 107.759 206.778 -4.001 164.701 -14.747 11.039 182.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1661S Mon Dec 4 14:28:04 2017 -18.80653 -18.77325 -18.77218 -18.74472 -18.74013 -9.99874 -9.97742 -9.95662 -9.95176 -9.94241 -9.92837 -9.92076 -9.92032 -9.91779 -0.96803 -0.96625 -0.93678 -0.91821 -0.91012 -0.78795 -0.70975 -0.68860 -0.65851 -0.60688 -0.57622 -0.57235 -0.52501 -0.49897 -0.49083 -0.46610 -0.45526 -0.44977 -0.43415 -0.42207 -0.41387 -0.40159 -0.39062 -0.37900 -0.37175 -0.36740 -0.35497 -0.34485 -0.33668 -0.33085 -0.32229 -0.30757 -0.30527 -0.28283 -0.27466 -0.26670 -0.25469 -0.23410 -0.21821 -0.20889 -0.20398 -0.07956 -0.00112 0.02386 0.04980 0.06002 0.07644 0.08305 0.09488 0.09597 0.10726 0.11286 0.11997 0.12479 0.13121 0.13714 0.14432 0.15176 0.16369 0.16586 0.17706 0.17906 0.18616 0.18916 0.20097 0.20945 0.21647 0.22723 0.24275 0.26091 0.26327 0.28068 0.29080 0.30099 0.30487 0.31021 0.33082 0.34702 0.34997 0.35626 0.37107 0.38227 0.38721 0.39338 0.41090 0.42290 0.42829 0.43328 0.45753 0.46341 0.47719 0.48629 0.49667 0.52078 0.53813 0.56137 0.58511 0.61115 0.62525 0.64603 0.66534 0.67781 0.69135 0.70262 0.75157 0.76844 0.79544 0.81483 0.82600 0.84335 0.86237 0.87037 0.88492 0.89973 0.92524 0.94352 0.95208 0.96161 0.97692 0.99755 1.02106 1.02428 1.03336 1.03970 1.06854 1.09539 1.10586 1.11363 1.12860 1.14483 1.15849 1.17204 1.20401 1.23725 1.26511 1.33784 1.36603 1.41659 1.47309 1.62667 1.65565 1.68666 1.71689 1.75282 22.38485 22.48834 22.51121 22.55778 22.57790 22.62850 22.66880 22.67636 22.69319 41.43144 41.46592 41.51737 41.52274 41.54956 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 O O O O O 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 -0.222601 -0.505169 -0.443005 -0.444106 -0.441173 -0.075462 -0.187760 -0.215811 -0.247362 0.088318 -0.390837 -0.434521 -0.384985 -0.370093 0.247144 0.272184 0.285269 0.260939 0.218459 0.215067 0.224061 0.215171 0.206784 0.215388 0.205064 0.232704 0.377100 0.360212 0.363816 0.375205 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 O O O O O C C C C C C C C C -0.222601 -0.128069 -0.082793 -0.080290 -0.065968 0.171682 0.084425 0.069458 0.013577 0.088318 0.042689 0.004711 0.037186 0.067675 0.00000 1.44152624e+00 -3.88772312e-01 -1.32653258e+00 1.19681986e+02 5.18000829e-01 1.04125083e+02 -3.06170316e+00 5.10618746e+00 1.07759099e+02 -5.6665 0.0009 0.0010 0.0010 10.5562 15.1265 52.5679 68.2008 83.4187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.5039 68.1631 83.3600 102.1774 123.2547 149.9730 155.5046 183.6908 200.9119 231.2129 247.9698 260.4402 296.2276 319.8057 333.7941 371.5945 374.7798 441.1927 487.8356 549.4004 580.3296 594.8893 644.0948 674.8214 701.5726 762.5138 811.8743 843.3144 855.7041 899.0482 919.5531 949.2745 951.7098 982.1203 991.5348 1004.1931 1012.8412 1028.1058 1056.7426 1061.7329 1081.4102 1107.3442 1148.6303 1162.6635 1165.2030 1185.9225 1198.5221 1212.0177 1223.6365 1239.6142 1259.7982 1274.1280 1280.2711 1288.2603 1321.8887 1326.1736 1336.1057 1354.7744 1368.2629 1379.5914 1391.7657 1394.2751 1446.1098 1464.9211 1469.8841 1471.3989 1479.6092 1617.5478 2959.5022 2960.5527 2961.7043 2972.3506 2976.6681 2991.4140 3016.9051 3023.4147 3027.2946 3057.8421 3065.4596 3086.1662 3254.4293 3452.7902 3564.2328 3603.4154 6.4086 3.7301 6.2807 4.6003 2.9613 4.0268 4.4061 4.5163 3.3064 3.8171 3.3772 4.7195 2.8595 1.2721 2.1759 2.0844 2.0853 4.0875 4.4131 3.8699 1.9181 1.7762 3.2037 4.3319 4.4034 2.7229 1.3634 2.2104 2.3192 3.2091 2.6579 2.0908 2.1109 2.7531 2.3193 2.8603 5.9615 2.4866 2.0823 2.2959 2.8590 2.0091 1.3967 1.2219 1.2387 1.2939 1.2989 1.6695 1.2040 1.1380 1.2155 1.3515 1.4581 1.5424 1.3145 1.5027 1.2530 1.4260 1.2083 1.3394 1.2693 1.2019 1.1724 1.0812 1.0839 1.0729 1.0859 10.1027 1.0666 1.0615 1.0663 1.0651 1.0768 1.0823 1.0873 1.1039 1.0870 1.0991 1.0999 1.0963 1.0674 1.0655 1.0666 1.0666 0.0104 0.0102 0.0257 0.0283 0.0265 0.0534 0.0628 0.0898 0.0786 0.1202 0.1223 0.1886 0.1478 0.0767 0.1428 0.1696 0.1726 0.4688 0.6188 0.6882 0.3806 0.3704 0.7831 1.1623 1.2770 0.9328 0.5295 0.9262 1.0005 1.5282 1.3242 1.1101 1.1265 1.5646 1.3435 1.6994 3.6032 1.5486 1.3700 1.5249 1.9699 1.4515 1.0857 0.9732 0.9909 1.0722 1.0993 1.4449 1.0621 1.0303 1.1366 1.2927 1.4081 1.5082 1.3533 1.5572 1.3179 1.5421 1.3328 1.5020 1.4486 1.3767 1.4445 1.3670 1.3798 1.3686 1.4007 15.5740 5.5042 5.4817 5.5106 5.5441 5.6217 5.7064 5.8310 5.9455 5.8692 6.0551 6.0897 6.1518 6.6606 7.4842 7.9830 8.1600 0.8110 2.2720 0.4421 4.7798 5.4170 15.2377 10.8130 1.6054 1.4882 20.5353 0.2641 4.1032 3.3383 101.6682 95.3901 123.8833 40.0584 6.5542 19.9138 6.9741 61.0899 141.2135 18.0241 0.3431 0.7788 1.8279 88.2938 82.8207 3.3031 9.1369 66.5155 20.0090 65.5523 48.4876 11.5723 13.4447 137.2229 62.0640 20.9586 17.5761 12.0284 6.1311 22.1254 18.2934 32.0095 13.9991 34.7403 2.1731 35.1724 4.0424 7.1480 27.1324 21.5856 15.3407 3.2175 4.7425 27.0570 13.0493 1.9920 7.7244 19.7259 52.8292 65.9416 7.7802 2.8066 4.9924 3.3360 170.1693 27.4183 80.5965 16.4155 61.3334 11.5803 42.1297 2.9964 40.8105 26.7755 30.6016 28.6066 50.0501 301.9961 43.4063 7.7256 17.0041 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 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