Gaussian 09 GINC-KIMIK2070 CBGUSER 000131887 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.19009999999986 0 1 AuxInfo=1/0/N:15,14,9,21,20,19,18,10,11,7,6,17,8,16,13,12,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:38OO1NNN2C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s6;s6s8;s3;s2s4s8;s1s5s11;s7;s9;s1;s5s16;s16;s17;s18;s19s20;s9;s9;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1600.inp" -scrdir="/scratch/" chk=000131887.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131887 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 11 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 13 16 12 8 11 27 7 12 28 13 17 7 9 10 14 10 12 15 22 23 24 13 25 26 29 30 31 32 33 34 17 18 19 20 35 21 36 21 37 38 1.3494 1.3656 1.2297 1.3629 1.4408 1.0152 1.3821 1.3829 1.0164 1.2963 1.374 1.3484 1.5016 1.4544 1.501 1.3423 1.4989 1.5154 1.0975 1.0963 1.0864 1.5013 1.0969 1.0971 1.0956 1.095 1.093 1.0949 1.0952 1.0952 1.3869 1.3894 1.4022 1.399 1.0829 1.4025 1.085 1.4003 1.0874 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 8 8 11 7 7 12 13 7 7 9 4 4 6 3 3 10 6 6 6 15 15 22 6 6 8 3 3 3 13 13 25 2 2 4 1 1 5 7 7 7 29 29 30 9 9 9 32 32 33 1 1 17 5 5 16 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 11 27 27 12 28 28 17 9 10 10 6 14 14 10 12 12 15 22 23 22 23 23 8 24 24 13 25 26 25 26 26 4 8 8 5 11 11 29 30 31 30 31 31 32 33 34 33 34 34 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38 102.4216 123.4331 117.1852 119.3805 124.9941 117.3074 117.6985 102.2631 126.4134 118.7699 114.8142 119.4089 114.2832 126.3062 125.5084 116.7924 117.6992 111.6156 110.8877 110.4519 109.6951 109.1519 104.8097 123.2014 116.2985 120.4995 111.9701 110.1196 110.5155 107.9973 108.464 107.6369 122.9975 121.0774 115.925 117.866 114.7832 127.3508 110.3175 110.2461 113.0329 108.3166 106.9606 107.7943 110.1398 111.4683 111.4916 107.7394 107.7615 108.0857 107.7896 127.4689 124.7415 109.6596 131.4381 118.9023 115.6436 122.3342 122.0222 118.0179 121.3568 120.6253 121.4468 119.2626 119.2906 121.248 119.3258 119.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 16 16 13 13 11 11 27 27 8 8 8 27 27 27 12 12 28 28 7 7 28 28 17 17 13 13 9 9 10 10 7 7 7 10 10 10 7 7 9 9 4 4 4 6 6 6 3 3 12 12 3 3 10 10 6 6 6 22 22 22 23 23 23 3 3 25 25 26 26 1 1 18 18 1 1 17 17 5 5 16 16 16 16 35 35 17 17 36 36 18 18 37 37 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 16 16 8 8 8 8 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 17 17 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 11 17 18 10 12 10 12 13 25 26 13 25 26 6 14 6 14 2 8 2 8 1 11 16 19 4 14 4 14 15 22 23 15 22 23 8 24 8 24 29 30 31 29 30 31 6 24 6 24 2 4 2 4 32 33 34 32 33 34 32 33 34 1 5 1 5 1 5 5 19 5 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 0.0463 179.9982 -0.0305 179.9824 -0.008 -179.959 179.5957 -0.3553 -177.9905 61.8369 -56.9534 2.4141 -117.7585 123.4512 0.1104 -179.4335 -179.9059 0.5502 -179.8852 0.2075 0.1312 -179.7761 -0.04 -179.9851 0.0163 -179.9962 178.9804 -1.5355 -0.4085 179.0755 90.5918 -146.7776 -31.0362 -89.9983 32.6323 148.3738 0.4056 -179.3187 -179.0527 1.2231 54.0387 -65.5488 173.7369 -125.4682 114.9443 -5.77 179.9662 -0.3207 -0.0832 179.6299 -0.164 179.7453 179.8811 -0.2097 -179.3277 61.1375 -59.7502 57.3619 -62.1729 176.9394 -56.9507 -176.4855 62.6268 90.0558 -89.9976 -148.5409 31.4057 -32.1603 147.7863 0.0099 -179.9794 179.9974 0.0081 179.9755 -0.0082 -0.0095 -179.9932 -179.9923 0.0068 -0.0058 179.9934 0.009 -179.9932 179.9928 -0.0094 0.0058 -179.9985 -179.9933 0.0024 -0.0077 179.9966 179.9945 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10437 LenP2D= 32983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.77D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00220 0.00423 0.00559 0.00770 0.01143 0.01369 0.01537 0.01593 0.01701 0.01900 0.01927 0.02042 0.02057 0.02067 0.02073 0.02081 0.02102 0.02128 0.02166 0.02173 0.02211 0.02254 0.02439 0.02505 0.03014 0.03514 0.04276 0.05147 0.05560 0.05635 0.05687 0.06606 0.07142 0.07175 0.09468 0.10257 0.12374 0.12928 0.14407 0.15775 0.15858 0.15978 0.16000 0.16000 0.16002 0.16004 0.16006 0.16012 0.16028 0.16087 0.16209 0.16528 0.21728 0.22011 0.22062 0.22376 0.22638 0.22994 0.23397 0.24473 0.24793 0.24919 0.25007 0.25070 0.25301 0.25856 0.30186 0.30433 0.31320 0.32142 0.32539 0.33194 0.33831 0.33944 0.34064 0.34183 0.34210 0.34223 0.34225 0.34271 0.34450 0.34579 0.35128 0.35132 0.35302 0.35428 0.35658 0.35936 0.36990 0.39708 0.40942 0.41961 0.44860 0.45093 0.45195 0.45629 0.45780 0.46563 0.47049 0.47825 0.49880 0.51848 0.52041 0.54369 0.56656 0.63028 0.86817 RFO step: Lambda=-5.65468301D-08. 1 2 3 0.00158181 0.00000197 0.00000000 0.00000084 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D91 D92 D93 2.71662 2.67671 2.42288 2.61121 2.74881 1.93791 2.65470 2.64434 1.93722 2.49422 2.69489 2.63558 2.87800 2.72586 2.85736 2.64325 2.78248 2.93342 2.09188 2.09042 2.07175 2.82978 2.09559 2.10940 2.09398 2.09372 2.07859 2.08976 2.08816 2.08895 2.69003 2.64403 2.66357 2.67574 2.06527 2.67056 2.06636 2.69153 2.06939 2.06931 1.80537 2.13908 2.02145 2.11194 2.21303 2.07560 1.99455 1.83653 2.14049 2.07250 2.06956 2.06040 2.00768 2.21502 2.20722 1.98177 2.09417 1.97037 1.89866 1.93660 1.89999 1.90544 1.84845 2.13043 2.05724 2.09552 1.95389 1.94795 1.93319 1.86731 1.90281 1.85468 2.13401 2.15344 1.99571 1.99914 2.03878 2.24459 1.94552 1.94616 1.94124 1.87532 1.87385 1.87820 1.93876 1.93369 1.93692 1.88820 1.88777 1.87634 1.87894 2.24112 2.16312 1.90471 2.28474 2.09368 2.01641 2.13480 2.13197 2.04650 2.10935 2.12733 2.12388 2.07760 2.08170 2.12277 2.08353 2.07688 0.00255 3.10815 -0.00889 3.13317 -0.07026 3.06472 -3.05635 0.07863 3.12368 1.03105 -1.03172 -0.18128 -2.27392 1.94649 0.00803 -3.12046 -3.12817 0.02652 -3.13032 0.00398 0.00610 3.14040 0.00485 -3.09563 -0.01047 -3.14093 -3.11151 0.01524 -0.00879 3.11796 1.52293 -2.64926 -0.62251 -1.57985 0.53114 2.55789 -0.00241 3.13866 3.10191 -0.04021 1.11453 -0.98136 -3.07799 -2.01261 2.17469 0.07806 -3.13368 0.00845 0.01491 -3.12614 -0.01638 3.13260 3.11907 -0.01514 3.10586 1.00663 -1.07648 0.99562 -1.10360 3.09648 -1.01464 -3.11386 1.08621 0.60035 -2.58314 2.73957 -0.44393 -1.54475 1.55494 0.01231 -3.13899 -3.12972 0.00217 3.13748 -0.00376 -0.00358 3.13837 3.13009 -0.01057 0.00063 -3.14002 0.00236 -3.13970 -3.13959 0.00153 -0.00177 3.14103 3.13888 -0.00151 0.00024 3.14063 -3.14088 -0.00049 -0.00005 0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -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 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00005 -0.00013 -0.00005 0.00005 0.00007 0.00004 0.00010 -0.00004 0.00000 0.00005 -0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00004 0.00009 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00008 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00012 -0.00003 0.00003 -0.00001 -0.00010 0.00011 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00010 -0.00010 0.00002 -0.00008 0.00007 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00015 0.00003 0.00012 -0.00006 0.00003 0.00008 -0.00004 -0.00004 -0.00006 0.00006 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0.00005 -0.00020 -0.00012 -0.00148 -0.00150 -0.00146 -0.00193 -0.00194 -0.00191 0.00024 0.00016 0.00012 0.00004 -0.00013 -0.00023 -0.00003 -0.00012 0.00020 0.00024 0.00027 0.00033 0.00037 0.00040 0.00035 0.00039 0.00042 0.00101 0.00095 0.00089 0.00083 0.00102 0.00096 -0.00034 -0.00002 -0.00036 -0.00004 0.00003 -0.00001 0.00006 0.00002 0.00043 0.00029 0.00003 -0.00012 -0.00007 -0.00001 -0.00003 0.00003 -0.00004 -0.00006 0.00011 0.00009 0.00007 0.00008 0.00000 0.00002 2.71674 2.67656 2.42289 2.61133 2.74894 1.93792 2.65475 2.64432 1.93722 2.49421 2.69485 2.63557 2.87804 2.72583 2.85734 2.64324 2.78246 2.93340 2.09189 2.09042 2.07173 2.82972 2.09557 2.10936 2.09398 2.09373 2.07859 2.08975 2.08816 2.08894 2.69008 2.64405 2.66356 2.67573 2.06527 2.67055 2.06636 2.69153 2.06939 2.06931 1.80539 2.13888 2.02132 2.11188 2.21300 2.07554 1.99464 1.83658 2.14040 2.07252 2.06963 2.06040 2.00770 2.21500 2.20718 1.98179 2.09420 1.97039 1.89862 1.93662 1.89986 1.90560 1.84842 2.13040 2.05726 2.09553 1.95390 1.94786 1.93317 1.86729 1.90282 1.85480 2.13403 2.15342 1.99571 1.99907 2.03873 2.24471 1.94554 1.94615 1.94121 1.87532 1.87386 1.87819 1.93874 1.93357 1.93707 1.88825 1.88776 1.87631 1.87898 2.24114 2.16306 1.90468 2.28475 2.09371 2.01645 2.13477 2.13197 2.04651 2.10935 2.12733 2.12388 2.07761 2.08169 2.12276 2.08354 2.07688 0.00279 3.10834 -0.00881 3.13327 -0.07213 3.06296 -3.05542 0.07967 3.12558 1.03303 -1.02981 -0.18234 -2.27489 1.94544 0.00807 -3.12083 -3.12804 0.02624 -3.13036 0.00403 0.00597 3.14036 0.00440 -3.09602 -0.00999 -3.14082 -3.11139 0.01582 -0.00884 3.11837 1.52127 -2.65111 -0.62440 -1.58134 0.52947 2.55618 -0.00243 3.13871 3.10171 -0.04033 1.11304 -0.98286 -3.07945 -2.01454 2.17274 0.07615 -3.13345 0.00861 0.01503 -3.12610 -0.01651 3.13237 3.11904 -0.01526 3.10606 1.00688 -1.07621 0.99596 -1.10323 3.09688 -1.01428 -3.11347 1.08664 0.60137 -2.58219 2.74046 -0.44310 -1.54372 1.55590 0.01197 -3.13901 -3.13008 0.00213 3.13751 -0.00376 -0.00352 3.13839 3.13052 -0.01028 0.00066 -3.14014 0.00228 -3.13971 -3.13963 0.00156 -0.00181 3.14098 3.13898 -0.00142 0.00031 3.14071 -3.14088 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.006556 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.977056e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 11 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 13 16 12 8 11 27 7 12 28 13 17 7 9 10 14 10 12 15 22 23 24 13 25 26 29 30 31 32 33 34 17 18 19 20 35 21 36 21 37 38 1.4376 1.4165 1.2821 1.3818 1.4546 1.0255 1.4048 1.3993 1.0251 1.3199 1.4261 1.3947 1.523 1.4425 1.512 1.3987 1.4724 1.5523 1.107 1.1062 1.0963 1.4975 1.1089 1.1162 1.1081 1.108 1.0999 1.1059 1.105 1.1054 1.4235 1.3992 1.4095 1.4159 1.0929 1.4132 1.0935 1.4243 1.0951 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 8 8 11 7 7 12 13 7 7 9 4 4 6 3 3 10 6 6 6 15 15 22 6 6 8 3 3 3 13 13 25 2 2 4 1 1 5 7 7 7 29 29 30 9 9 9 32 32 33 1 1 17 5 5 16 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 11 27 27 12 28 28 17 9 10 10 6 14 14 10 12 12 15 22 23 22 23 23 8 24 24 13 25 26 25 26 26 4 8 8 5 11 11 29 30 31 30 31 31 32 33 34 33 34 34 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38 103.44 122.5604 115.8206 121.0051 126.7971 118.923 114.2793 105.2256 122.6411 118.7456 118.5769 118.0523 115.0316 126.9112 126.4645 113.5473 119.9872 112.8937 108.7851 110.9591 108.8615 109.1739 105.9083 122.0645 117.8712 120.0642 111.9496 111.6092 110.7637 106.9891 109.0231 106.2653 122.2696 123.3832 114.3458 114.5424 116.8137 128.6054 111.4701 111.507 111.2249 107.4479 107.3635 107.6127 111.0826 110.7921 110.9775 108.1859 108.1614 107.5065 107.6555 128.4069 123.9377 109.132 130.906 119.9591 115.5318 122.3152 122.1531 117.256 120.857 121.887 121.6895 119.0379 119.2726 121.6257 119.3776 118.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 16 16 13 13 11 11 27 27 8 8 8 27 27 27 12 12 28 28 7 7 28 28 17 17 13 13 9 9 10 10 7 7 7 10 10 10 7 7 9 9 4 4 4 6 6 6 3 3 12 12 3 3 10 10 6 6 6 22 22 22 23 23 23 3 3 25 25 26 26 1 1 18 18 1 1 17 17 5 5 16 16 16 16 35 35 17 17 36 36 18 18 37 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 16 16 8 8 8 8 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 17 17 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 11 17 18 10 12 10 12 13 25 26 13 25 26 6 14 6 14 2 8 2 8 1 11 16 19 4 14 4 14 15 22 23 15 22 23 8 24 8 24 29 30 31 29 30 31 6 24 6 24 2 4 2 4 32 33 34 32 33 34 32 33 34 1 5 1 5 1 5 5 19 5 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 0.1461 178.0837 -0.5094 179.5171 -4.0254 175.5955 -175.116 4.5049 178.9739 59.0748 -59.1133 -10.3869 -130.286 111.5259 0.4603 -178.7894 -179.231 1.5193 -179.3539 0.2282 0.3497 179.9318 0.2778 -177.3666 -0.5998 -179.962 -178.2764 0.8734 -0.5037 178.6461 87.2574 -151.7916 -35.6673 -90.5189 30.4321 146.5564 -0.138 179.8319 177.7264 -2.3038 63.8576 -56.2278 -176.3557 -115.3142 124.6003 4.4725 -179.5469 0.4839 0.8544 -179.1148 -0.9384 179.4848 178.7096 -0.8672 177.9526 57.6759 -61.6775 57.0451 -63.2316 177.415 -58.1345 -178.4111 62.2354 34.3976 -148.0033 156.9656 -25.4353 -88.5074 89.0917 0.7055 -179.8508 -179.3195 0.1241 179.7642 -0.2153 -0.2054 179.8152 179.3408 -0.6055 0.0363 -179.91 0.1351 -179.8918 -179.8854 0.0877 -0.1014 179.968 179.8444 -0.0863 0.0139 179.9448 -179.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85925 0.96021 0.86823 1.06070 1.21700 1.18935 0.17379 0.42291 0.29148 1.13240 0.85930 0.96354 0.85147 1.22100 1.13526 1.06200 0.37658 0.28442 0.38677 1.15898 0.83127 0.81194 0.71379 0.96082 0.97944 1.21778 0.12787 0.12223 0.46374 1.15913 0.83108 0.83064 0.72510 0.99585 1.00566 1.14059 0.07405 0.14439 0.44836 1.15976 0.83022 0.89400 0.74352 0.93957 0.88598 1.11896 -0.04725 0.26483 0.21419 1.17426 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0.79162 0.95132 0.03258 0.22734 0.18089 1.17435 0.81404 0.75189 0.55779 0.90526 0.76847 0.95348 0.02849 0.21587 0.17832 1.17438 0.81412 0.75592 0.51367 0.92669 0.77145 0.92338 0.09182 0.23837 0.00342 1.17438 0.81412 0.75511 0.51453 0.93455 0.77325 0.91588 0.13085 0.23274 -0.01868 0.51856 0.26097 0.51950 0.27294 0.52287 0.22644 0.51384 0.24018 0.51454 0.25138 0.48752 0.17456 0.49489 0.17778 0.51273 0.24957 0.51262 0.24309 0.51355 0.23284 0.51637 0.26502 0.51480 0.25604 0.51501 0.26530 0.51566 0.22357 0.51653 0.22463 0.51858 0.24316 0.51859 0.24418 -0.8702 2.0650 -1.7346 2.8338 -81.4811 -128.4606 -124.3292 -1.0521 -1.8385 0.2417 29.9425 -17.0370 -12.9056 -1.0521 -1.8385 0.2417 47.5886 13.1516 -7.4812 -11.0709 -60.2562 -9.5564 40.1954 -9.3492 -9.2259 5.4537 -10051.2660 -1321.7659 -512.3088 142.5320 16.5308 84.9317 -0.3769 -16.3067 -4.2181 -2161.7738 -1965.8704 -305.8914 1.8088 13.3799 19.1459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,14,9,21,20,19,18,10,11,7,6,17,8,16,13,12,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:38OO1NNN2C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s6;s6s8;s3;s2s4s8;s1s5s11;s7;s9;s1;s5s16;s16;s17;s18;s19s20;s9;s9;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570820 0.000000 2.800709 2.737040 0.000000 6.212656 2.348991 3.636837 0.000000 2.320555 6.114821 3.667574 7.280655 0.000000 6.521227 4.182295 3.789552 2.400299 6.916946 0.000000 6.967398 3.665662 4.234021 1.404806 7.708709 1.394689 0.000000 4.151685 2.426815 1.381794 2.413487 4.924451 2.485842 2.856004 0.000000 7.662746 5.704443 5.032062 3.825706 7.729502 1.522972 2.560457 3.853650 0.000000 5.156156 3.672121 2.482588 2.749184 5.479674 1.442462 2.441491 1.398746 2.549861 0.000000 2.500224 4.185663 1.454607 4.895652 2.539868 4.440076 5.223958 2.487713 5.372013 2.998794 0.000000 4.846825 1.282135 2.388106 1.399325 6.035465 2.900980 2.507294 1.472425 4.422658 2.486619 3.768732 0.000000 1.437573 4.879420 2.446762 6.083284 1.319887 5.906376 6.592277 3.758531 6.867401 4.471246 1.497456 4.809975 0.000000 8.446222 4.798117 5.731766 2.461157 9.215460 2.600863 1.512049 4.359567 3.125164 3.885522 6.733295 3.809520 8.103379 0.000000 8.379570 6.446492 5.735030 4.607856 8.157611 2.562901 3.398939 4.638830 1.552300 3.408366 6.007343 5.204188 7.447666 3.739575 0.000000 1.416454 5.839183 4.149534 7.588365 2.321792 7.877962 8.356048 5.522374 8.968663 6.486124 3.650902 6.208495 2.240428 9.838010 9.608864 0.000000 2.292550 6.647679 4.539823 8.147710 1.426074 8.078438 8.743388 5.894835 8.999479 6.642126 3.659256 6.814940 2.182757 10.250474 9.488025 1.423505 0.000000 2.535036 6.527969 5.278411 8.492357 3.664720 9.033251 9.385769 6.617046 10.197526 7.684551 4.968699 7.101456 3.617505 10.830394 10.887402 1.399161 2.491571 0.000000 3.625974 7.983878 5.933307 9.533062 2.579306 9.434243 10.125711 7.283542 10.301504 7.996224 5.016411 8.196254 3.568866 11.631735 10.718332 2.452959 1.409500 2.909149 0.000000 3.748259 7.871933 6.494828 9.818063 4.208205 10.249689 10.673677 7.862498 11.348952 8.864414 6.012641 8.422579 4.555182 12.136271 11.960190 2.381245 2.805847 1.415943 2.477229 0.000000 4.164176 8.503366 6.765651 10.274777 3.793550 10.424609 10.999381 8.145506 11.394350 8.997963 6.031748 8.895718 4.536260 12.493612 11.884708 2.767666 2.410035 2.480392 1.413198 1.424297 0.000000 7.436285 6.140662 5.017973 4.525556 7.329621 2.151886 3.401863 4.031690 1.106973 2.648692 5.076939 4.878155 6.551245 4.123757 2.178543 8.690829 8.629661 9.955264 9.894101 11.053894 11.026488 0.000000 8.490469 6.213523 5.864641 4.126730 8.706861 2.179077 2.758435 4.616777 1.106204 3.414756 6.292726 4.958495 7.788764 2.828716 2.182036 9.831535 9.942600 11.015277 11.266197 12.210682 12.321753 1.766455 0.000000 5.125725 4.582614 2.773979 3.845257 5.033605 2.182014 3.420389 2.166764 2.709014 1.096322 2.716596 3.485665 4.200498 4.773478 3.443546 6.358464 6.307392 7.645208 7.602925 8.726032 8.707515 2.393563 3.680849 0.000000 3.372818 4.770983 2.129255 5.171322 2.684969 4.365818 5.302557 2.824861 5.096999 2.975686 1.108938 4.195838 2.107731 6.773782 5.478263 4.329647 4.016921 5.702229 5.252169 6.605012 6.419409 4.783883 6.115549 2.462883 0.000000 2.998022 4.685129 2.124414 5.127195 3.058000 4.388204 5.290244 2.815414 5.165241 3.013251 1.116245 4.141095 2.139636 6.765357 5.997490 4.121791 4.138571 5.392417 5.454130 6.432983 6.458102 4.691362 6.003431 2.557141 1.780211 0.000000 2.426279 2.283355 1.025498 3.843091 3.850904 4.532263 4.720688 2.048265 5.882130 3.355771 2.168943 2.455647 2.600924 6.158729 6.596519 3.758252 4.423874 4.704148 5.795960 5.991997 6.443157 5.946967 6.649084 3.775106 2.953906 2.862324 0.000000 6.832389 2.509854 4.427738 1.025134 8.075781 3.326300 2.101751 3.327817 4.654429 3.774076 5.769197 2.046631 6.856511 2.584153 5.372156 8.180088 8.846231 8.970492 10.219723 10.318217 10.871746 5.429443 4.801834 4.870232 6.097799 6.036883 4.447676 0.000000 8.880179 4.990955 6.158035 2.799494 9.626947 3.298739 2.177306 4.828827 3.830696 4.487343 7.230539 4.135233 8.546581 1.108089 4.058467 10.238163 10.642900 11.208964 12.000235 12.495889 12.850184 4.901133 3.650622 5.397782 7.201324 7.411060 6.513309 2.694369 0.000000 8.757570 4.928745 6.171911 2.745422 9.749358 3.347590 2.177661 4.841034 3.934467 4.528794 7.244848 4.101056 8.567100 1.107951 4.748195 10.164200 10.701102 11.066550 12.101190 12.417327 12.880765 4.821208 3.471815 5.454823 7.431048 7.205869 6.488157 2.584097 1.786517 0.000000 9.065863 5.745062 6.322858 3.398485 9.640780 2.750612 2.168039 4.943418 2.688920 4.178372 7.154221 4.656495 8.591705 1.099941 3.223583 10.454055 10.762203 11.516487 12.130655 12.794560 13.068995 3.690900 2.111631 4.883489 7.091384 7.085323 6.875393 3.658278 1.779103 1.781832 0.000000 9.258416 7.524017 6.693191 5.647482 8.882375 3.520110 4.373547 5.643706 2.206245 4.343953 6.824375 6.269257 8.255123 4.527753 1.105851 10.456445 10.251152 11.764698 11.440093 12.799351 12.653967 2.512508 2.523866 4.207515 6.238792 6.718097 7.594424 6.390454 4.864518 5.474714 3.805465 0.000000 7.807193 6.292675 5.271994 4.774991 7.377538 2.814625 3.788635 4.357160 2.201922 3.206348 5.409754 5.105294 6.778483 4.424583 1.105006 8.958293 8.729418 10.268552 9.906228 11.269851 11.109483 2.547716 3.105322 3.068152 4.735411 5.523436 6.161312 5.610885 4.652301 5.464772 4.111798 1.790727 0.000000 8.839902 6.382934 6.105196 4.413155 8.769541 2.848493 3.233736 4.923844 2.204592 3.881608 6.585751 5.200698 8.003266 3.251870 1.105425 10.091951 10.052262 11.322655 11.299845 12.430209 12.419567 3.104855 2.548466 4.168810 6.098954 6.693797 6.863510 5.018227 3.308101 4.321344 2.775002 1.790788 1.782665 0.000000 2.869415 6.240732 5.421050 8.324994 4.506375 9.112639 9.321214 6.675836 10.363140 7.839778 5.366921 6.956615 4.187717 10.711115 11.140073 2.187908 3.485318 1.092893 4.002019 2.201452 3.479503 10.187178 11.109863 7.933602 6.217199 5.755022 4.702822 8.700113 11.087252 10.846955 11.460984 12.059010 10.601652 11.514320 0.000000 4.474681 8.717001 6.502250 10.109829 2.907508 9.801145 10.593621 7.799500 10.544482 8.370584 5.446770 8.818596 4.116505 12.096058 10.851863 3.450569 2.182515 4.002608 1.093471 3.475592 2.196679 10.085095 11.544904 7.864901 5.481720 5.858710 6.497944 10.850243 12.456040 12.637298 12.524233 11.501783 9.982317 11.477676 5.095465 0.000000 4.678121 8.575096 7.422318 10.619806 5.302252 11.188713 11.542262 8.770874 12.330611 9.826744 7.032098 9.225894 5.599348 12.980933 12.972713 3.381332 3.900642 2.170101 3.457406 1.095076 2.180162 12.056468 13.166338 9.737502 7.663935 7.434765 6.839866 11.054391 13.327743 13.208648 13.679122 13.830677 12.301763 13.415146 2.529304 4.367752 0.000000 5.258475 9.572890 7.835547 11.351918 4.724859 11.469764 12.067003 9.213147 12.405647 10.038628 7.062322 9.973854 5.573856 13.562687 12.852862 3.862372 3.407407 3.458485 2.171292 2.177113 1.095031 12.014570 13.348128 9.710399 7.384721 7.474504 7.524333 11.947770 13.906219 13.965029 14.127495 13.596808 12.045961 13.399891 4.369541 2.528133 2.490578 0.000000 0.8742517 0.1107338 0.0998929 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= 231 231 231 231 233 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10355 LenP2D= 32661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.40D-04 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.958959477078 -933.094420248991 -0.135460771914 -933.228138217938 -0.133717968946 -932.395955624103 0.832182593835 -933.307397811065 -0.911442186962 -933.372895966291 -0.065498155226 -933.383166835980 -0.010270869690 -933.384228734813 -0.001061898833 -933.384338872829 -0.000110138016 -933.384349895167 -0.000011022338 -933.384404309314 -0.000054414147 -933.384408403295 -0.000004093981 -933.384406655713 0.000001747582 -933.384408903332 -0.000002247619 -933.384408970058 -0.000000066726 -933.384408972117 -0.000000002058 -933.384408972248 -0.000000000132 -933.384408972259 -0.000000000011 -933.384408972253 0.000000000006 -933.384408972 19 9.305410476714e+02 -5.249660297474e+03 1.848514822571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42359780e-01 8.12449311e-01 -6.82460065e-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 35 36 37 38 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002318555 -0.005398073 -0.041164936 0.035716844 -0.059489542 0.012745420 0.010211325 -0.017230057 0.001654346 0.001448092 0.000019290 0.000627074 -0.009771672 0.006601059 0.029838719 0.035565640 0.028502770 -0.009680642 -0.028913701 -0.009369991 0.001002572 -0.002862622 -0.036204946 0.006729210 -0.009683027 -0.007194346 -0.006938177 -0.032560565 0.036014236 -0.007648905 0.005717835 0.004776602 0.004743725 -0.003242923 0.047815818 -0.008513680 -0.084255569 0.017670569 0.013884635 -0.000632066 0.001240726 -0.000624990 -0.004267937 0.010524151 0.006931173 0.035644065 -0.011163596 -0.028611052 0.043553432 -0.005493260 0.021160441 -0.000085757 -0.000430600 -0.004711235 0.004546012 0.000239858 0.007084491 0.006810455 -0.003109640 -0.013055040 0.001851509 0.001695388 0.013781744 0.005679304 0.001333360 -0.002228936 -0.006716796 -0.000808252 -0.003498769 0.002847846 0.006393835 -0.001344871 -0.001184797 0.006826760 0.005335933 -0.001431212 0.004384972 -0.007571587 0.000012606 -0.007277037 0.001875106 0.002593138 -0.007983387 0.001764442 -0.003786926 -0.004494013 0.005811418 -0.004370036 -0.005547917 -0.005681100 -0.000683265 0.004666740 -0.001022823 -0.003786424 0.007449913 0.000422224 0.004906282 0.000450341 0.004143404 -0.003094522 -0.003620364 0.004251424 -0.001071230 -0.000874020 -0.006868451 -0.001157524 0.000976379 0.006134189 0.004144941 -0.001298241 -0.003169125 0.004627800 -0.000595483 0.002412628 0.084255569 0.016609877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.414617400940 -933.414644586277 -0.000027185338 -933.414644652412 -0.000000066135 -933.414644720885 -0.000000068473 -933.414644800422 -0.000000079537 -933.414644807846 -0.000000007423 -933.414644808637 -0.000000000792 -933.414644808645 -0.000000000008 -933.414644808655 -0.000000000010 -933.414644809 9 9.289143353588e+02 -5.205680538379e+03 1.827604982679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842908 -18.720300 -14.045235 -14.018878 -14.015151 -10.008772 -9.990464 -9.975666 -9.962366 -9.949756 -9.948141 -9.946168 -9.927280 -9.922693 -9.922213 -9.919132 -9.911222 -9.909417 -9.904376 -9.902888 -9.888277 -1.039540 -0.937647 -0.866985 -0.865435 -0.860623 -0.790334 -0.746201 -0.724941 -0.696644 -0.693880 -0.680106 -0.658894 -0.619136 -0.589549 -0.575855 -0.573430 -0.564948 -0.544209 -0.534229 -0.493290 -0.486605 -0.468560 -0.457878 -0.447374 -0.436881 -0.424306 -0.415945 -0.409721 -0.406912 -0.403652 -0.397725 -0.385337 -0.381545 -0.372103 -0.367236 -0.364177 -0.362074 -0.343292 -0.339917 -0.335487 -0.327108 -0.323042 -0.319496 -0.304649 -0.302758 -0.298443 -0.285902 -0.270762 -0.247369 -0.230397 -0.225508 -0.212499 -0.200855 -0.155271 -0.072333 -0.049080 -0.041509 -0.017626 -0.011606 0.046012 0.056599 0.075760 0.077498 0.088089 0.091628 0.097629 0.100858 0.107290 0.112776 0.119797 0.121755 0.125603 0.132383 0.140131 0.141085 0.146399 0.153249 0.155499 0.163496 0.167677 0.170752 0.176265 0.177481 0.183270 0.191115 0.199171 0.211734 0.217069 0.221739 0.231219 0.236593 0.245426 0.249941 0.253845 0.257702 0.259730 0.261479 0.266466 0.279546 0.283884 0.290658 0.296742 0.309868 0.314654 0.321881 0.323641 0.327320 0.328576 0.333987 0.337613 0.344504 0.351440 0.356220 0.362414 0.366331 0.369836 0.374953 0.386385 0.392182 0.395818 0.398669 0.403351 0.408812 0.413155 0.421507 0.429483 0.434954 0.442948 0.446015 0.451586 0.467235 0.473419 0.476784 0.486399 0.500390 0.511249 0.534083 0.542814 0.545456 0.557248 0.574081 0.585019 0.589503 0.591595 0.609997 0.613924 0.626044 0.638947 0.641580 0.665303 0.687152 0.695500 0.699703 0.712300 0.723048 0.756929 0.791056 0.814929 0.821964 0.835160 0.842255 0.864809 0.877683 0.887828 0.894919 0.904570 0.920069 0.920803 0.946850 0.950053 0.973327 0.984606 0.995513 1.006708 1.026821 1.041172 1.057042 1.071910 1.079420 1.085213 1.088779 1.098093 1.111401 1.120167 1.127985 1.146079 1.166259 1.181576 1.185539 1.195178 1.214579 1.265115 1.274335 1.334337 1.385217 1.402704 1.425155 1.445703 1.454206 1.557614 1.736245 1.739676 22.312281 22.336853 22.435386 22.513035 22.523603 22.555793 22.585776 22.594401 22.612084 22.619530 22.632774 22.652735 22.656050 22.688425 22.754565 22.779181 31.480711 31.528889 31.547249 41.507563 41.590999 29.115496 29.118162 22.044259 22.046069 22.045565 15.954264 15.955864 15.953253 15.957124 15.952894 15.956501 15.954982 15.954969 15.956514 15.954969 15.956402 15.954995 15.955717 15.957651 15.954186 15.957617 2.370876 2.291406 2.150909 2.128743 2.009049 1.571974 1.574459 1.623920 1.627926 1.680350 1.546841 1.645684 1.633013 1.523204 1.535719 1.710613 1.593229 1.636258 1.541197 1.456718 1.563470 1.585817 1.443729 1.314983 1.299620 1.465322 1.345723 1.322201 1.229788 1.293592 1.149635 1.125963 1.502651 1.465477 1.709875 1.285400 1.178009 1.680963 1.445477 1.373686 1.636565 1.345476 1.731593 1.393998 1.531014 1.178353 1.385736 1.524990 1.992543 1.407116 1.350868 1.671027 2.342776 1.674193 1.695170 1.776493 1.642071 1.773891 1.810245 2.097378 1.238160 1.631650 1.262581 1.440954 1.822879 1.844403 0.963956 1.217888 1.483628 1.527112 1.224430 1.231263 1.277611 1.313793 1.280277 1.331030 1.796227 1.488668 1.283898 1.516774 1.273905 1.429132 1.192488 1.718192 1.421384 1.269617 1.537894 1.474241 1.534237 1.569653 1.584315 1.422468 1.399639 1.370120 1.408861 1.413529 1.427794 1.483543 1.860644 1.283433 1.753901 1.477861 1.486977 1.899108 1.234037 1.361774 1.725125 1.545493 1.690204 1.760699 1.960494 1.760753 1.612997 1.633803 2.165855 2.119851 2.403624 1.945175 1.500693 2.075104 1.655947 1.715985 2.516588 2.343668 2.228597 2.400636 2.131524 1.956754 2.117581 2.009952 1.648766 1.916224 1.900524 2.311141 2.383552 2.299737 2.191415 2.213021 2.428419 2.188770 2.245027 2.307690 2.250773 2.491742 2.476534 2.066948 2.639789 2.049146 2.255029 2.493614 2.745332 2.500374 2.333041 2.399542 2.430909 2.361561 2.649054 2.496504 2.866134 2.807983 2.780265 2.653814 2.797199 2.710519 2.741673 2.760619 2.779920 2.798504 2.880699 2.934243 2.848694 2.925043 2.716448 2.881498 2.770276 2.939347 2.776724 2.812034 2.790619 2.808238 2.624451 2.803844 2.655801 2.638488 2.574517 2.638164 2.936882 2.837176 2.568681 2.856708 3.155063 2.697713 2.590705 2.723515 3.110395 3.018138 3.484258 2.918486 4.035772 3.850666 5.405421 5.260072 57.408174 57.409797 57.412443 57.408310 57.413899 57.405727 57.406114 57.397475 57.393228 57.391837 57.390740 57.383912 57.393546 57.397380 57.382373 57.391813 80.073439 80.068115 80.070441 105.842767 105.842133 9.289143353588D+02 PT7432.200S 2017-07-15T23:10:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.175224 -0.272743 -0.387856 -0.354865 -0.003787 0.351149 0.184408 0.244886 -0.572061 -0.424667 -0.465471 -0.011687 0.101305 -0.818025 -0.686303 0.225316 0.007520 -0.376161 -0.347962 -0.213214 -0.226737 0.220474 0.207553 0.250694 0.245976 0.234082 0.337917 0.327328 0.237694 0.244286 0.253615 0.218612 0.229156 0.219693 0.260776 0.258843 0.238254 0.237227 0.00000 -10.00877 -9.99046 -9.97567 -9.96237 -9.94976 -9.94814 -9.94617 -9.92728 -9.92269 -9.92221 -9.91913 -9.91122 -9.90942 -9.90438 -9.90289 -9.88828 -1.03954 -0.93765 -0.86699 -0.86543 -0.86062 -0.79033 -0.74620 -0.72494 -0.69664 -0.69388 -0.68011 -0.65889 -0.61914 -0.58955 -0.57586 -0.57343 -0.56495 -0.54421 -0.53423 -0.49329 -0.48661 -0.46856 -0.45788 -0.44737 -0.43688 -0.42431 -0.41594 -0.40972 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.264627 -0.311084 -0.404897 -0.369900 -0.053760 0.369353 0.178877 0.279430 -0.552501 -0.418517 -0.460729 -0.025953 0.159553 -0.802429 -0.679443 0.250040 0.033172 -0.363084 -0.343600 -0.210981 -0.222240 0.212597 0.202541 0.244430 0.254277 0.240017 0.361186 0.327822 0.242426 0.236026 0.248719 0.217429 0.226430 0.219295 0.258345 0.256675 0.233283 0.231822 0.00000 -6.40469618e-01 6.71226735e-01 -2.24677322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6279 1.7061 -0.5711 2.4263 -79.9935 -126.8201 -127.0706 -4.0314 0.5485 0.9352 31.3012 -15.5254 -15.7758 -4.0314 0.5485 0.9352 36.8650 -4.4405 21.8341 2.8934 -60.8898 0.2718 12.8211 -10.4700 2.0158 11.5867 -10272.4576 -1501.7140 -387.1171 231.0972 62.6972 112.2619 -180.7100 -105.1937 -180.8888 -2097.7793 -2173.0020 -297.2143 68.1802 -45.2301 67.2355 0 -933.4146448 6.538E-9 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000131887 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:15,14,9,21,20,19,18,10,11,7,6,17,8,16,13,12,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:38OO1NNN2C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s6;s6s8;s3;s2s4s8;s1s5s11;s7;s9;s1;s5s16;s16;s17;s18;s19s20;s9;s9;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2607.inp" -scrdir="/scratch/" chk=000131887-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131887 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000038 0.106151 0.027839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.093097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.7465521675 244 572 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,14,9,21,20,19,18,10,11,7,6,17,8,16,13,12,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:38OO1NNN2C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s6;s6s8;s3;s2s4s8;s1s5s11;s7;s9;s1;s5s16;s16;s17;s18;s19s20;s9;s9;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570820 0.000000 2.800709 2.737040 0.000000 6.212656 2.348991 3.636837 0.000000 2.320555 6.114821 3.667574 7.280654 0.000000 6.521227 4.182295 3.789551 2.400299 6.916946 0.000000 6.967399 3.665663 4.234021 1.404807 7.708710 1.394689 0.000000 4.151685 2.426815 1.381794 2.413487 4.924450 2.485842 2.856004 0.000000 7.662747 5.704443 5.032062 3.825706 7.729502 1.522972 2.560457 3.853650 0.000000 5.156157 3.672122 2.482588 2.749184 5.479674 1.442461 2.441492 1.398746 2.549861 0.000000 2.500224 4.185663 1.454607 4.895652 2.539868 4.440075 5.223959 2.487713 5.372014 2.998795 0.000000 4.846825 1.282135 2.388106 1.399325 6.035464 2.900980 2.507295 1.472425 4.422658 2.486620 3.768732 0.000000 1.437573 4.879420 2.446762 6.083283 1.319887 5.906375 6.592277 3.758530 6.867401 4.471247 1.497456 4.809974 0.000000 8.446223 4.798118 5.731766 2.461157 9.215459 2.600863 1.512049 4.359568 3.125163 3.885522 6.733296 3.809520 8.103379 0.000000 8.379570 6.446492 5.735030 4.607856 8.157610 2.562901 3.398939 4.638830 1.552300 3.408365 6.007343 5.204188 7.447665 3.739575 0.000000 1.416453 5.839182 4.149534 7.588365 2.321792 7.877962 8.356048 5.522373 8.968663 6.486124 3.650901 6.208495 2.240428 9.838010 9.608864 0.000000 2.292550 6.647679 4.539823 8.147710 1.426074 8.078438 8.743388 5.894835 8.999480 6.642126 3.659256 6.814940 2.182757 10.250474 9.488025 1.423505 0.000000 2.535035 6.527969 5.278412 8.492357 3.664720 9.033251 9.385770 6.617046 10.197527 7.684551 4.968699 7.101456 3.617505 10.830394 10.887402 1.399161 2.491571 0.000000 3.625974 7.983878 5.933307 9.533061 2.579305 9.434243 10.125711 7.283542 10.301504 7.996224 5.016411 8.196254 3.568866 11.631736 10.718331 2.452959 1.409500 2.909150 0.000000 3.748258 7.871933 6.494828 9.818063 4.208205 10.249689 10.673677 7.862498 11.348953 8.864415 6.012641 8.422579 4.555183 12.136271 11.960190 2.381245 2.805847 1.415943 2.477229 0.000000 4.164176 8.503366 6.765651 10.274777 3.793550 10.424609 10.999382 8.145506 11.394351 8.997964 6.031747 8.895718 4.536260 12.493612 11.884708 2.767666 2.410035 2.480392 1.413199 1.424297 0.000000 7.436285 6.140663 5.017973 4.525556 7.329621 2.151887 3.401864 4.031690 1.106974 2.648692 5.076939 4.878156 6.551246 4.123757 2.178543 8.690829 8.629661 9.955264 9.894101 11.053895 11.026489 0.000000 8.490469 6.213523 5.864641 4.126730 8.706861 2.179078 2.758435 4.616777 1.106203 3.414756 6.292726 4.958495 7.788763 2.828716 2.182036 9.831535 9.942601 11.015277 11.266197 12.210682 12.321753 1.766455 0.000000 5.125726 4.582614 2.773979 3.845256 5.033605 2.182014 3.420389 2.166763 2.709014 1.096321 2.716597 3.485665 4.200498 4.773477 3.443545 6.358464 6.307392 7.645208 7.602925 8.726032 8.707515 2.393563 3.680849 0.000000 3.372819 4.770983 2.129255 5.171323 2.684969 4.365818 5.302557 2.824861 5.097000 2.975686 1.108938 4.195839 2.107731 6.773782 5.478263 4.329646 4.016921 5.702229 5.252169 6.605012 6.419409 4.783883 6.115549 2.462883 0.000000 2.998023 4.685129 2.124414 5.127195 3.058000 4.388204 5.290244 2.815413 5.165241 3.013251 1.116245 4.141094 2.139636 6.765356 5.997490 4.121791 4.138571 5.392417 5.454130 6.432983 6.458102 4.691362 6.003431 2.557141 1.780211 0.000000 2.426279 2.283355 1.025498 3.843091 3.850903 4.532262 4.720688 2.048265 5.882130 3.355771 2.168943 2.455646 2.600925 6.158729 6.596519 3.758252 4.423874 4.704148 5.795960 5.991998 6.443158 5.946967 6.649084 3.775105 2.953906 2.862324 0.000000 6.832389 2.509854 4.427738 1.025134 8.075781 3.326299 2.101751 3.327818 4.654428 3.774076 5.769197 2.046631 6.856512 2.584153 5.372156 8.180088 8.846231 8.970492 10.219723 10.318217 10.871746 5.429443 4.801834 4.870231 6.097799 6.036883 4.447676 0.000000 8.880179 4.990956 6.158036 2.799495 9.626947 3.298740 2.177306 4.828828 3.830696 4.487343 7.230539 4.135233 8.546581 1.108089 4.058468 10.238163 10.642901 11.208965 12.000235 12.495889 12.850184 4.901133 3.650623 5.397782 7.201325 7.411060 6.513309 2.694369 0.000000 8.757571 4.928746 6.171911 2.745423 9.749358 3.347589 2.177660 4.841034 3.934466 4.528794 7.244848 4.101057 8.567100 1.107950 4.748195 10.164200 10.701102 11.066551 12.101191 12.417327 12.880765 4.821208 3.471814 5.454822 7.431048 7.205869 6.488158 2.584096 1.786517 0.000000 9.065863 5.745062 6.322857 3.398485 9.640779 2.750612 2.168038 4.943418 2.688919 4.178372 7.154221 4.656495 8.591705 1.099941 3.223584 10.454054 10.762202 11.516487 12.130654 12.794560 13.068995 3.690900 2.111631 4.883489 7.091384 7.085323 6.875393 3.658277 1.779104 1.781831 0.000000 9.258416 7.524018 6.693191 5.647482 8.882375 3.520110 4.373547 5.643706 2.206245 4.343952 6.824376 6.269257 8.255123 4.527753 1.105851 10.456445 10.251152 11.764698 11.440093 12.799352 12.653967 2.512508 2.523866 4.207516 6.238793 6.718097 7.594424 6.390454 4.864519 5.474713 3.805465 0.000000 7.807194 6.292675 5.271994 4.774992 7.377539 2.814625 3.788635 4.357160 2.201922 3.206348 5.409755 5.105295 6.778483 4.424583 1.105006 8.958293 8.729418 10.268553 9.906229 11.269852 11.109484 2.547717 3.105322 3.068153 4.735412 5.523436 6.161312 5.610886 4.652301 5.464772 4.111798 1.790727 0.000000 8.839903 6.382935 6.105196 4.413156 8.769542 2.848493 3.233736 4.923844 2.204592 3.881608 6.585751 5.200698 8.003266 3.251869 1.105425 10.091951 10.052262 11.322655 11.299845 12.430209 12.419567 3.104855 2.548465 4.168810 6.098954 6.693797 6.863510 5.018227 3.308101 4.321343 2.775002 1.790788 1.782664 0.000000 2.869414 6.240732 5.421051 8.324994 4.506375 9.112639 9.321214 6.675836 10.363140 7.839778 5.366921 6.956615 4.187717 10.711115 11.140073 2.187908 3.485318 1.092893 4.002019 2.201452 3.479503 10.187178 11.109864 7.933602 6.217199 5.755022 4.702822 8.700113 11.087253 10.846955 11.460984 12.059010 10.601652 11.514320 0.000000 4.474680 8.717001 6.502250 10.109828 2.907508 9.801145 10.593622 7.799500 10.544482 8.370584 5.446770 8.818595 4.116504 12.096058 10.851862 3.450569 2.182515 4.002608 1.093471 3.475593 2.196679 10.085095 11.544904 7.864901 5.481719 5.858710 6.497944 10.850243 12.456040 12.637298 12.524233 11.501783 9.982317 11.477676 5.095465 0.000000 4.678120 8.575095 7.422318 10.619805 5.302252 11.188712 11.542263 8.770873 12.330611 9.826744 7.032097 9.225893 5.599348 12.980933 12.972713 3.381332 3.900642 2.170101 3.457406 1.095076 2.180162 12.056468 13.166337 9.737502 7.663935 7.434764 6.839866 11.054391 13.327743 13.208648 13.679122 13.830677 12.301764 13.415146 2.529304 4.367752 0.000000 5.258475 9.572890 7.835547 11.351918 4.724859 11.469764 12.067004 9.213147 12.405648 10.038628 7.062321 9.973854 5.573856 13.562687 12.852861 3.862373 3.407407 3.458485 2.171292 2.177113 1.095031 12.014570 13.348128 9.710400 7.384721 7.474504 7.524333 11.947770 13.906219 13.965029 14.127495 13.596809 12.045961 13.399891 4.369541 2.528133 2.490579 0.000000 C16H17N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:15,14,9,21,20,19,18,10,11,7,6,17,8,16,13,12,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:38OO1NNN2C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s6;s6s8;s3;s2s4s8;s1s5s11;s7;s9;s1;s5s16;s16;s17;s18;s19s20;s9;s9;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8742516 0.1107338 0.0998929 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= 12880 NPrTT= 66195 LenC2= 10355 LenP2D= 32661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.40D-04 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= 230 230 230 231 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.017189367321 -933.130627916159 -0.113438548838 -933.227758642297 -0.097130726138 -932.453799690665 0.773958951633 -933.350844652994 -0.897044962329 -933.383123766233 -0.032279113238 -933.411737616854 -0.028613850622 -933.414329035912 -0.002591419058 -933.414629006416 -0.000299970504 -933.414644119856 -0.000015113440 -933.414648079019 -0.000003959163 -933.414590653874 0.000057425145 -933.414594422919 -0.000003769045 -933.414590793842 0.000003629078 -933.414594666831 -0.000003872989 -933.414594853740 -0.000000186910 -933.414594854911 -0.000000001171 -933.414594855035 -0.000000000123 -933.414594855077 -0.000000000042 -933.414594855 19 9.289146423624e+02 -5.205681170274e+03 1.827605380889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.82D+02 1.90D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.18D+02 4.02D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.78D-01 8.50D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.17D-04 2.01D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 7.74D-08 1.87D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.23D-12 4.12D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.97D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.113 12.808 201.375 10.820 -1.479 104.530 579.250 41.632 433.836 38.851 -0.659 174.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3532.800S 2017-07-15T23:25:03.000+02:00 -18.84290 -18.72030 -14.04523 -14.01888 -14.01515 -10.00877 -9.99046 -9.97566 -9.96237 -9.94975 -9.94813 -9.94617 -9.92727 -9.92269 -9.92220 -9.91912 -9.91121 -9.90941 -9.90437 -9.90288 -9.88827 -1.03954 -0.93764 -0.86698 -0.86543 -0.86062 -0.79033 -0.74620 -0.72494 -0.69664 -0.69388 -0.68010 -0.65889 -0.61913 -0.58955 -0.57585 -0.57343 -0.56495 -0.54421 -0.53423 -0.49329 -0.48660 -0.46856 -0.45787 -0.44737 -0.43688 -0.42430 -0.41594 -0.40972 -0.40691 -0.40365 -0.39772 -0.38534 -0.38154 -0.37210 -0.36723 -0.36418 -0.36207 -0.34329 -0.33991 -0.33548 -0.32711 -0.32303 -0.31949 -0.30465 -0.30276 -0.29844 -0.28590 -0.27076 -0.24737 -0.23039 -0.22551 -0.21249 -0.20085 -0.15527 -0.07233 -0.04908 -0.04151 -0.01763 -0.01160 0.04601 0.05660 0.07576 0.07750 0.08809 0.09163 0.09763 0.10085 0.10729 0.11278 0.11979 0.12175 0.12560 0.13238 0.14014 0.14109 0.14640 0.15325 0.15549 0.16350 0.16768 0.17077 0.17626 0.17749 0.18326 0.19113 0.19918 0.21173 0.21707 0.22176 0.23123 0.23660 0.24543 0.24996 0.25385 0.25771 0.25975 0.26150 0.26648 0.27955 0.28391 0.29066 0.29676 0.30986 0.31465 0.32187 0.32366 0.32732 0.32859 0.33399 0.33762 0.34453 0.35144 0.35625 0.36242 0.36633 0.36987 0.37497 0.38641 0.39220 0.39584 0.39863 0.40335 0.40880 0.41317 0.42154 0.42950 0.43499 0.44294 0.44602 0.45159 0.46724 0.47341 0.47677 0.48640 0.50040 0.51126 0.53409 0.54281 0.54549 0.55727 0.57407 0.58504 0.58951 0.59160 0.61000 0.61391 0.62603 0.63895 0.64159 0.66530 0.68715 0.69550 0.69971 0.71231 0.72304 0.75695 0.79105 0.81493 0.82197 0.83516 0.84225 0.86483 0.87768 0.88787 0.89492 0.90457 0.92008 0.92081 0.94685 0.95005 0.97333 0.98461 0.99554 1.00668 1.02683 1.04119 1.05705 1.07192 1.07944 1.08522 1.08878 1.09811 1.11140 1.12017 1.12799 1.14609 1.16631 1.18158 1.18555 1.19518 1.21458 1.26510 1.27435 1.33435 1.38522 1.40271 1.42517 1.44569 1.45420 1.55762 1.73626 1.73969 22.31229 22.33686 22.43538 22.51304 22.52361 22.55580 22.58577 22.59440 22.61209 22.61953 22.63278 22.65273 22.65606 22.68843 22.75457 22.77919 31.48072 31.52888 31.54725 41.50757 41.59100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.264582 -0.311108 -0.404898 -0.369947 -0.053715 0.369393 0.179042 0.279332 -0.552427 -0.418535 -0.460829 -0.025844 0.159480 -0.802429 -0.679463 0.250079 0.033198 -0.363115 -0.343656 -0.210966 -0.222250 0.212554 0.202521 0.244430 0.254293 0.240062 0.361175 0.327804 0.242404 0.236010 0.248720 0.217422 0.226419 0.219295 0.258355 0.256683 0.233275 0.231817 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 21 O O N N N C C C C C C C C C C C C C C C C -0.264582 -0.311108 -0.043723 -0.042144 -0.053715 0.369393 0.179042 0.279332 -0.137351 -0.174105 0.033527 -0.025844 0.159480 -0.075294 -0.016326 0.250079 0.033198 -0.104760 -0.086973 0.022309 0.009567 0.00000 6.61458628e-01 5.60716311e-01 3.99328692e-01 3.32112698e+02 1.28082198e+01 2.01375322e+02 1.08199327e+01 -1.47877546e+00 1.04530240e+02 -12.4869 -5.7880 -0.0006 0.0004 0.0007 1.7443 14.6542 19.7980 35.7979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9421 19.6755 35.7402 46.2984 70.0422 93.9320 103.4278 118.5340 153.4049 158.9543 203.8526 211.6371 215.4129 251.3106 282.4116 301.0663 318.6087 342.7293 359.4159 417.6154 427.9175 429.5518 469.3821 481.3680 504.9032 549.5066 572.7265 577.1328 590.8181 610.7876 635.0962 657.1677 684.9466 703.8903 718.2323 726.3053 752.1663 763.2290 764.4414 781.4788 801.3543 840.7660 848.1105 864.2261 865.3326 876.3487 945.1140 962.8809 983.1897 992.2862 995.2177 1003.3834 1038.0027 1053.1919 1063.2933 1084.4525 1108.0992 1131.6787 1159.4464 1167.6021 1183.3426 1215.1041 1217.1312 1230.1007 1247.6625 1255.3180 1279.6339 1280.8757 1308.0946 1315.5864 1352.5709 1386.5390 1393.9571 1402.2074 1403.1769 1428.0193 1434.6085 1459.4924 1466.5058 1469.6651 1473.4368 1477.3327 1482.5255 1496.4413 1499.3069 1563.0331 1598.0674 1606.6737 1617.2978 1622.3785 1636.2778 2891.0018 2964.4922 2978.0888 2987.8089 2989.1168 3030.5307 3034.9427 3075.3764 3082.0645 3113.7803 3125.9847 3140.8891 3158.1533 3175.8127 3183.4255 3501.5562 3509.3032 5.1101 4.7103 4.6830 2.6605 3.8707 1.6581 3.4836 2.6761 3.2581 3.4306 4.2673 1.1773 4.0788 6.1571 3.6325 4.2407 3.2742 2.2790 5.1378 5.6074 3.0370 3.1607 5.5977 5.2310 5.2074 5.6558 2.6094 1.5589 2.6683 6.9758 5.3275 5.2232 4.8535 5.5170 1.6684 3.5397 2.5497 3.0069 1.6617 1.2272 6.0238 5.2958 1.5926 1.3976 7.6098 3.3950 1.3805 2.1218 1.3082 1.7826 1.6926 2.0205 1.4665 1.4844 2.0525 3.2633 3.3969 2.2450 1.5842 2.3037 2.3579 1.5768 1.5813 2.3054 2.6337 1.4226 1.8307 1.9484 1.6074 1.5727 1.6751 1.2192 2.5520 4.4741 1.2370 3.5010 3.0940 2.6669 1.1136 1.0468 1.0480 1.1039 1.0474 1.1920 1.7584 8.3759 7.3515 3.9703 7.9363 8.0193 7.3594 1.0701 1.0406 1.0350 1.0871 1.0609 1.0981 1.1005 1.0999 1.1009 1.0936 1.0905 1.0865 1.0916 1.0961 1.0990 1.0770 1.0765 0.0006 0.0011 0.0035 0.0034 0.0112 0.0086 0.0220 0.0222 0.0452 0.0511 0.1045 0.0311 0.1115 0.2291 0.1707 0.2265 0.1958 0.1577 0.3910 0.5762 0.3277 0.3436 0.7266 0.7141 0.7821 1.0062 0.5043 0.3059 0.5488 1.5333 1.2661 1.3291 1.3416 1.6105 0.5071 1.1001 0.8499 1.0320 0.5721 0.4416 2.2791 2.2056 0.6749 0.6150 3.3573 1.5362 0.7265 1.1591 0.7451 1.0341 0.9877 1.1985 0.9309 0.9701 1.3672 2.2612 2.4575 1.6940 1.2548 1.8504 1.9454 1.3717 1.3802 2.0553 2.4155 1.3208 1.7662 1.8834 1.6205 1.6038 1.8056 1.3809 2.9216 5.1830 1.4350 4.2064 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