Gaussian 09 GINC-KIMIK2031 CBGUSER 000298736 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6518.inp" -scrdir="/scratch/" chk=000298736.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 000298736 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 16 16 16 16 16 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 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 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 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 8 14 9 15 11 16 13 14 14 7 8 10 9 22 23 24 11 12 25 12 26 17 18 27 28 29 30 31 32 19 33 20 34 21 35 21 36 37 1.4759 1.367 1.386 1.4483 1.3721 1.4505 1.4103 1.3797 1.2061 1.4067 1.4972 1.3984 1.3929 1.0875 1.1075 1.1062 1.4249 1.3965 1.0942 1.402 1.0902 1.4046 1.3932 1.094 1.0936 1.0975 1.0947 1.0955 1.0958 1.3939 1.0882 1.4002 1.0933 1.4022 1.09 1.3972 1.0903 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 13 7 7 8 6 6 9 1 1 1 6 6 23 2 2 7 6 6 12 3 3 9 10 10 11 4 4 17 1 1 4 2 2 2 27 27 28 3 3 3 30 30 31 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 16 14 8 10 10 9 22 22 6 23 24 23 24 24 7 11 11 12 25 25 9 12 12 11 26 26 17 18 18 4 5 5 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 115.31 117.2817 118.3118 121.2556 119.7353 120.2594 120.0051 119.8087 119.4397 120.75 109.8891 99.6288 108.9575 113.9425 113.2226 110.2856 124.8199 115.1764 120.0006 120.3387 120.0391 119.6151 127.6574 112.7966 119.5447 120.0408 121.022 118.9365 110.7566 126.0462 123.1959 104.5249 127.0996 128.3581 110.5589 110.27 101.6188 111.9873 111.0005 110.9515 110.0655 110.0087 101.7605 111.0742 111.8008 111.7616 117.8128 120.1024 122.0848 117.6081 121.6323 120.7596 120.4331 119.6385 119.9284 120.7156 119.2324 120.052 120.2345 119.7646 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 15 15 9 9 9 16 16 11 11 11 14 14 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 22 22 2 2 7 7 6 6 25 25 3 3 9 9 4 4 18 18 4 4 17 17 13 13 33 33 13 13 34 34 17 17 35 35 18 18 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 14 14 9 9 15 15 15 11 11 16 16 16 13 13 14 14 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 23 24 4 5 7 11 27 28 29 9 12 30 31 32 17 18 1 5 9 22 9 22 1 23 24 1 23 24 12 25 12 25 2 11 2 11 3 12 3 12 11 26 11 26 10 26 10 26 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -81.5401 158.5191 43.0453 175.3012 -6.1201 8.1139 -172.5325 58.595 -65.7922 176.4915 2.7295 -177.6928 60.9074 -61.8043 179.5865 -177.4035 2.9991 178.0769 -0.4774 -179.45 1.0091 0.7334 -178.8075 -89.6043 21.2051 148.3119 90.2128 -158.9779 -31.871 -0.9283 178.0966 179.2556 -1.7195 179.3207 -0.0039 -1.1446 179.5308 -0.3675 -179.92 179.0198 -0.5327 0.3835 -179.9215 -178.6455 1.0495 -179.2725 1.0262 0.3433 -179.3581 -179.5693 0.3447 0.0416 179.9557 179.5406 -0.4782 -0.0094 179.9718 -0.0533 179.9596 -179.9655 0.0474 -0.0113 -179.9883 -179.9927 0.0303 0.0345 -179.9821 -179.9784 0.005 -0.0011 -179.9845 179.9757 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10323 LenP2D= 32509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.71D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00207 0.00487 0.00604 0.00844 0.01188 0.01572 0.01640 0.01772 0.01974 0.01989 0.02016 0.02055 0.02067 0.02085 0.02095 0.02098 0.02102 0.02105 0.02111 0.02118 0.02122 0.02138 0.02152 0.02200 0.02240 0.02368 0.06390 0.07094 0.09935 0.10022 0.10600 0.10674 0.11071 0.11676 0.13961 0.15402 0.15726 0.15958 0.15996 0.16000 0.16001 0.16002 0.16012 0.16022 0.16079 0.16111 0.16217 0.16260 0.16426 0.21200 0.21893 0.22002 0.22417 0.23166 0.23629 0.23834 0.24617 0.24788 0.24875 0.25285 0.25688 0.26241 0.27890 0.30214 0.31526 0.32901 0.33018 0.33821 0.33956 0.34053 0.34168 0.34279 0.34331 0.34374 0.34409 0.34559 0.34771 0.34798 0.34834 0.35009 0.35063 0.35327 0.37607 0.38629 0.39160 0.40233 0.41526 0.41875 0.42371 0.44184 0.44546 0.45098 0.45717 0.45812 0.45984 0.46365 0.46870 0.47726 0.50356 0.50750 0.54858 0.61658 0.67447 0.88992 RFO step: Lambda=-5.90812211D-09. 1 2 0.00074048 0.00000022 0.00000008 0.00000001 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 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 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 2.86983 2.60484 2.65796 2.76919 2.64860 2.79393 2.70810 2.62614 2.36383 2.68090 2.84866 2.67302 2.66761 2.06918 2.08076 2.08388 2.70798 2.66469 2.06832 2.66815 2.06769 2.66876 2.67047 2.09233 2.09217 2.07845 2.09199 2.08075 2.07982 2.66416 2.06704 2.67436 2.06079 2.67494 2.06974 2.66925 2.07046 2.06949 2.00605 2.05097 2.07450 2.16287 2.09401 2.08213 2.10702 2.11253 2.07362 2.09703 1.94959 1.77366 1.88131 1.96578 1.95194 1.93243 2.16301 2.03459 2.08525 2.09291 2.08983 2.10009 2.17415 2.02948 2.07678 2.11654 2.11890 2.04775 1.96380 2.19472 2.12466 1.84426 2.20743 2.23143 1.94388 1.93977 1.83418 1.91448 1.91556 1.91447 1.92474 1.94009 1.82519 1.91931 1.91679 1.93592 2.08156 2.07583 2.12580 2.05969 2.10746 2.11602 2.09772 2.08572 2.09974 2.11627 2.07273 2.09419 2.08646 2.09834 2.09838 -1.50175 2.68162 0.64925 3.06644 -0.08607 -0.00686 3.10659 1.08055 -1.05987 -3.12953 0.86536 -2.35727 1.00449 -1.12893 3.06418 3.12332 -0.02160 3.10749 -0.02298 3.14114 -0.00257 -0.00768 3.13180 -1.40832 0.57494 2.76448 1.74061 -2.55932 -0.36978 0.01578 3.12892 -3.13309 -0.01996 3.10176 -0.01093 -0.03769 3.13281 -0.03500 -3.09351 3.07978 0.02127 -0.00523 3.13545 -3.11820 0.02249 -3.07869 0.06378 -0.01338 3.12909 3.13855 -0.00275 0.00014 -3.14117 -3.13731 0.00768 0.00067 -3.13753 -0.00075 3.14123 3.14054 -0.00066 -0.00088 3.14157 3.13730 -0.00344 0.00055 -3.14123 -3.14144 -0.00003 0.00028 -3.14113 3.14101 -0.00039 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00000 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00008 -0.00009 0.00005 0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00003 0.00002 0.00004 0.00025 0.00024 0.00023 -0.00011 -0.00011 0.00020 0.00022 -0.00006 -0.00003 0.00000 0.00003 0.00020 0.00013 0.00023 0.00014 0.00008 0.00017 0.00000 -0.00003 0.00006 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 0.00004 0.00003 0.00004 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00003 0.00007 -0.00004 0.00009 0.00013 -0.00014 -0.00014 -0.00013 -0.00011 -0.00005 0.00053 0.00049 0.00050 -0.00069 -0.00074 0.00038 0.00048 0.00000 0.00006 0.00000 0.00007 0.00050 0.00044 0.00052 0.00049 0.00043 0.00051 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00008 0.00004 -0.00002 0.00007 0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.86992 2.60486 2.65795 2.76919 2.64861 2.79395 2.70808 2.62611 2.36383 2.68090 2.84865 2.67302 2.66762 2.06918 2.08076 2.08387 2.70798 2.66469 2.06832 2.66817 2.06769 2.66876 2.67047 2.09233 2.09217 2.07845 2.09200 2.08074 2.07982 2.66417 2.06703 2.67436 2.06079 2.67495 2.06974 2.66925 2.07046 2.06949 2.00602 2.05099 2.07451 2.16290 2.09403 2.08213 2.10701 2.11253 2.07363 2.09703 1.94956 1.77360 1.88131 1.96582 1.95195 1.93246 2.16300 2.03460 2.08525 2.09291 2.08984 2.10008 2.17418 2.02946 2.07678 2.11654 2.11890 2.04775 1.96382 2.19469 2.12467 1.84425 2.20743 2.23144 1.94388 1.93977 1.83418 1.91448 1.91557 1.91446 1.92472 1.94009 1.82517 1.91935 1.91679 1.93592 2.08154 2.07583 2.12581 2.05970 2.10746 2.11602 2.09773 2.08572 2.09973 2.11626 2.07274 2.09418 2.08647 2.09833 2.09838 -1.50171 2.68166 0.64928 3.06651 -0.08611 -0.00678 3.10672 1.08041 -1.06001 -3.12966 0.86526 -2.35732 1.00502 -1.12843 3.06469 3.12264 -0.02234 3.10787 -0.02249 3.14114 -0.00250 -0.00768 3.13186 -1.40782 0.57537 2.76500 1.74110 -2.55889 -0.36927 0.01580 3.12889 -3.13308 -0.01998 3.10179 -0.01095 -0.03773 3.13273 -0.03496 -3.09353 3.07986 0.02129 -0.00525 3.13540 -3.11817 0.02248 -3.07875 0.06375 -0.01338 3.12912 3.13852 -0.00279 0.00016 -3.14116 -3.13728 0.00774 0.00064 -3.13753 -0.00076 3.14123 3.14054 -0.00065 -0.00086 3.14158 3.13730 -0.00345 0.00055 -3.14123 -3.14144 -0.00004 0.00027 -3.14113 3.14101 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002332 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391929e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 8 14 9 15 11 16 13 14 14 7 8 10 9 22 23 24 11 12 25 12 26 17 18 27 28 29 30 31 32 19 33 20 34 21 35 21 36 37 1.5187 1.3784 1.4065 1.4654 1.4016 1.4785 1.4331 1.3897 1.2509 1.4187 1.5074 1.4145 1.4116 1.095 1.1011 1.1027 1.433 1.4101 1.0945 1.4119 1.0942 1.4122 1.4132 1.1072 1.1071 1.0999 1.107 1.1011 1.1006 1.4098 1.0938 1.4152 1.0905 1.4155 1.0953 1.4125 1.0956 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 13 7 7 8 6 6 9 1 1 1 6 6 23 2 2 7 6 6 12 3 3 9 10 10 11 4 4 17 1 1 4 2 2 2 27 27 28 3 3 3 30 30 31 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 16 14 8 10 10 9 22 22 6 23 24 23 24 24 7 11 11 12 25 25 9 12 12 11 26 26 17 18 18 4 5 5 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 114.9384 117.5119 118.8602 123.9233 119.9781 119.2972 120.7234 121.0389 118.8099 120.1512 111.7032 101.623 107.7912 112.6308 111.8381 110.72 123.9312 116.5736 119.4758 119.915 119.7385 120.3262 124.5697 116.2806 118.9909 121.2688 121.4039 117.3272 112.5174 125.7481 121.7342 105.6686 126.4766 127.8514 111.3763 111.1406 105.0907 109.6914 109.7535 109.691 110.2797 111.1589 104.5757 109.9684 109.8241 110.9201 119.2644 118.936 121.7996 118.0116 120.7488 121.2392 120.1908 119.5027 120.3065 121.2534 118.7584 119.9882 119.5456 120.2261 120.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 15 15 9 9 9 16 16 11 11 11 14 14 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 22 22 2 2 7 7 6 6 25 25 3 3 9 9 4 4 18 18 4 4 17 17 13 13 33 33 13 13 34 34 17 17 35 35 18 18 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 14 14 9 9 15 15 15 11 11 16 16 16 13 13 14 14 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 23 24 4 5 7 11 27 28 29 9 12 30 31 32 17 18 1 5 9 22 9 22 1 23 24 1 23 24 12 25 12 25 2 11 2 11 3 12 3 12 11 26 11 26 10 26 10 26 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -86.0439 153.6454 37.1994 175.6942 -4.9316 -0.3933 177.9948 61.9107 -60.7261 -179.3091 49.5815 -135.0618 57.5532 -64.6827 175.5648 178.9533 -1.2375 178.0463 -1.3164 179.9742 -0.1471 -0.4399 179.4388 -80.6906 32.9414 158.3931 99.7296 -146.6384 -21.1868 0.9043 179.2737 -179.513 -1.1436 177.7179 -0.6261 -2.1592 179.4968 -2.0051 -177.245 176.4587 1.2187 -0.2999 179.648 -178.6596 1.2883 -176.3959 3.6541 -0.7666 179.2835 179.8257 -0.1576 0.0078 -179.9755 -179.7545 0.4402 0.0382 -179.767 -0.043 179.9794 179.9398 -0.0378 -0.0502 179.9985 179.7541 -0.1972 0.0314 -179.9792 -179.9913 -0.0018 0.0162 -179.9733 179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598741 0.000000 6.333248 2.857799 0.000000 2.172132 7.071429 7.426986 0.000000 2.304880 6.761660 6.499547 2.328889 0.000000 2.433803 3.725227 4.169086 4.197225 3.269525 0.000000 3.266281 2.462950 3.743691 5.024438 4.553734 1.406689 0.000000 1.475931 4.974319 5.665011 3.551102 2.753464 1.497173 2.511868 0.000000 4.489823 1.386044 2.510403 5.996344 5.444739 2.422198 1.392916 3.790577 0.000000 3.269231 4.186368 3.612561 4.547517 3.099264 1.398449 2.432493 2.508232 2.803858 0.000000 5.006895 2.373159 1.372128 6.260671 5.348223 2.804695 2.440380 4.301828 1.424923 2.423999 0.000000 4.498641 3.666405 2.310604 5.608078 4.304371 2.424584 2.812755 3.794118 2.442540 1.396461 1.401954 0.000000 3.523771 8.186342 8.212276 1.410307 2.871730 5.353340 6.249540 4.806430 7.092629 5.429431 7.161849 6.385536 0.000000 1.366970 6.400818 6.604642 1.379687 1.206146 3.098465 4.166554 2.402508 5.191000 3.383628 5.376562 4.590856 2.431392 0.000000 5.693576 1.448296 4.299758 7.226637 7.270799 4.258574 2.854039 5.196528 2.420522 5.079273 3.696778 4.858592 8.442316 6.699587 0.000000 7.220283 2.541906 1.450545 8.364555 7.699059 5.111137 4.324582 6.586647 2.934957 4.842031 2.423782 3.657399 9.214480 7.648894 3.862198 0.000000 4.457306 8.939187 9.178368 2.316466 4.240428 6.428965 7.147639 5.866038 7.977058 6.636751 8.160214 7.527443 1.404621 3.618911 9.043827 10.058165 0.000000 4.269130 8.736077 8.318483 2.498442 2.790513 5.737554 6.804724 5.298067 7.542927 5.488575 7.361632 6.382245 1.393170 2.947055 9.188035 9.458444 2.461032 0.000000 5.780090 10.138214 10.158137 3.610766 5.221422 7.658463 8.420243 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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 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 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0.81417 0.75491 0.51592 0.89412 0.89362 0.83730 0.17430 0.04782 0.14524 0.51787 0.23129 0.51385 0.26335 0.50977 0.24966 0.51252 0.21548 0.51306 0.22873 0.51600 0.25270 0.51747 0.25691 0.51471 0.24438 0.51613 0.25494 0.51503 0.24972 0.51818 0.26091 0.51354 0.21898 0.50472 0.19232 0.51855 0.24784 0.51793 0.24946 0.51903 0.24887 -1.9077 2.2175 -1.0917 3.1222 -101.2064 -114.7841 -118.3501 -14.6115 0.6004 -0.9804 10.2404 -3.3372 -6.9032 -14.6115 0.6004 -0.9804 10.5494 5.2414 -46.9175 -0.3037 21.6625 -96.7066 6.6303 13.5364 -15.7183 -8.9665 -9211.2414 -1245.5943 -1042.5005 -212.7263 87.1048 -60.4257 -71.6804 158.2847 -35.1175 -1719.6383 -1778.2119 -369.0801 -47.5870 58.7875 46.3136 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 0 272.16819999999984 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609795 0.000000 6.484654 2.859673 0.000000 2.205899 7.126947 7.707753 0.000000 2.348375 6.898273 6.806623 2.372619 0.000000 2.504364 3.774787 4.245700 4.330415 3.393673 0.000000 3.264481 2.487505 3.770494 5.065422 4.634841 1.418674 0.000000 1.518651 5.021493 5.752857 3.618422 2.789065 1.507445 2.534202 0.000000 4.532307 1.406533 2.509413 6.096228 5.592344 2.463854 1.411639 3.838662 0.000000 3.441363 4.243086 3.700988 4.844108 3.370371 1.414499 2.444866 2.540066 2.838829 0.000000 5.110941 2.415602 1.401580 6.463206 5.569740 2.848463 2.457022 4.355868 1.433000 2.459414 0.000000 4.649383 3.708725 2.389639 5.899905 4.582988 2.445121 2.812053 3.831512 2.451180 1.410093 1.411926 0.000000 3.590627 8.296316 8.595407 1.433064 2.963984 5.538523 6.337460 4.909517 7.250360 5.806424 7.444730 6.776654 0.000000 1.378421 6.475517 6.867992 1.389695 1.250884 3.216148 4.209111 2.443693 5.295354 3.654562 5.566534 4.851665 2.491544 0.000000 5.677706 1.465390 4.323883 7.264747 7.375535 4.292303 2.874301 5.216038 2.455586 5.130180 3.752853 4.905348 8.528547 6.744843 0.000000 7.173754 2.901867 1.478484 8.200045 7.663503 5.191428 4.465879 6.670512 3.108484 4.843948 2.480070 3.620735 9.037183 7.569164 4.258285 0.000000 4.536131 8.978985 9.501481 2.366058 4.341893 6.597601 7.200472 5.981852 8.081605 6.989617 8.392362 7.880923 1.412247 3.687752 9.073251 9.768971 0.000000 4.363412 8.971254 8.846565 2.533166 2.900983 5.985542 6.978040 5.426558 7.809657 5.944817 7.763447 6.886628 1.413151 3.034332 9.384637 9.398847 2.467966 0.000000 5.881986 10.222364 10.556283 3.680364 5.352706 7.863664 8.509496 7.285876 9.319708 8.118126 9.520513 8.950121 2.434868 4.909187 10.377911 10.780755 1.409814 2.844848 0.000000 5.749761 10.217038 9.977914 3.783848 4.276356 7.363048 8.324739 6.841621 9.088273 7.247292 8.977480 8.097669 2.424529 4.440996 10.650086 10.450950 2.821034 1.415212 2.443515 0.000000 6.397263 10.794336 10.779264 4.238166 5.331751 8.202663 9.014267 7.661268 9.778665 8.236000 9.789521 9.051770 2.812027 5.218028 11.108579 11.101306 2.449161 2.464193 1.415520 1.412505 0.000000 3.253353 2.755840 4.677450 5.125658 5.082354 2.169967 1.094963 2.721692 2.178169 3.430876 3.453477 3.906939 6.486911 4.430153 2.542274 5.195443 7.212159 7.302428 8.576977 8.653128 9.226113 0.000000 2.047559 5.093487 6.265577 4.233969 3.756590 2.182242 2.723305 1.101092 4.108717 3.408580 4.884440 4.584711 5.602046 3.245234 5.008374 7.137754 6.543885 6.257353 7.896957 7.663773 8.392164 2.514123 0.000000 2.132073 5.885138 6.231988 3.880028 2.444110 2.173741 3.434458 1.102743 4.617004 2.678898 4.879952 4.075214 4.997323 2.551858 6.197476 7.291919 6.208296 5.259287 7.420652 6.654560 7.617557 3.754465 1.813183 0.000000 3.570151 5.337435 4.567292 4.730500 2.815609 2.175932 3.437508 2.749452 3.933257 1.094508 3.448899 2.178271 5.532237 3.453647 6.200561 5.750342 6.828768 5.441843 7.868415 6.712218 7.823347 4.333757 3.729145 2.457236 0.000000 5.509491 4.560675 2.551712 6.550278 5.036870 3.446458 3.905843 4.726338 3.429043 2.189403 2.146903 1.094176 7.263126 5.507069 5.857327 3.806083 8.407856 7.181070 9.366794 8.294879 9.321162 5.000793 5.545260 4.793841 2.532987 0.000000 5.148157 2.134493 4.856515 6.551728 6.981893 4.226403 2.867123 4.975252 2.784206 5.200632 4.131070 5.151258 7.797560 6.209267 1.107213 4.708315 8.221802 8.757744 9.522779 9.985835 10.338418 2.330710 4.778662 6.033599 6.225957 6.147645 0.000000 5.591089 2.131514 4.804409 7.404999 7.382570 4.189446 2.853095 4.943183 2.772176 5.146029 4.101851 5.100867 8.746410 6.772793 1.107130 5.011071 9.361010 9.592838 10.713536 10.916400 11.432672 2.348136 4.546971 5.877510 6.169452 6.091417 1.810457 0.000000 6.749649 2.048488 4.743717 8.259953 8.438595 5.361742 3.947008 6.315714 3.331699 6.114859 4.463651 5.735956 9.492283 7.800433 1.099867 4.410533 9.965613 10.369047 11.244081 11.601393 12.009535 3.635967 6.088008 7.291822 7.199690 6.608002 1.805212 1.804451 0.000000 6.894575 3.329572 2.132144 7.646855 7.283216 5.192921 4.566178 6.611175 3.366114 4.834899 2.768082 3.709420 8.370993 7.155645 4.590309 1.107035 9.026017 8.732246 9.966485 9.704481 10.285487 5.290729 7.173167 7.250035 5.680570 3.881087 4.789355 5.445389 4.818370 0.000000 7.225546 2.252144 2.138580 8.379403 8.039057 5.302198 4.318646 6.728693 2.944808 5.235827 2.828087 4.168918 9.322884 7.795755 3.441650 1.101084 9.978807 9.829236 11.060658 10.928567 11.506465 4.852372 7.039364 7.465034 6.239162 4.570541 3.972991 4.260068 3.418830 1.808439 0.000000 8.204988 3.857495 2.053345 9.197502 8.550175 6.151540 5.491143 7.649007 4.118976 5.663678 3.341106 4.338288 9.975638 8.543962 5.184767 1.100594 10.722850 10.253501 11.681149 11.257342 11.935029 6.242899 8.134360 8.202355 6.495575 4.289236 5.714983 5.903358 5.202035 1.806442 1.813590 0.000000 4.439545 8.671176 9.509735 2.517121 4.803055 6.574618 6.993282 5.947886 7.900025 7.159510 8.383190 8.035293 2.164650 3.905441 8.605630 9.689490 1.093829 3.445276 2.193000 3.914467 3.451885 6.854828 6.363496 6.337961 7.147132 8.672504 7.681677 8.896228 9.455604 8.967564 9.780874 10.686048 0.000000 4.159404 8.684403 8.349204 2.817018 2.217760 5.482539 6.616575 4.960140 7.432369 5.276164 7.266733 6.252870 2.182217 2.782998 9.201926 9.044220 3.454798 1.090524 3.935346 2.189256 3.455863 7.052450 5.870534 4.624498 4.632947 6.473833 8.687586 9.350285 10.216540 8.459647 9.533465 9.862737 4.339690 0.000000 6.697104 10.861089 11.333704 4.535778 6.382238 8.723821 9.261868 8.151123 10.052434 9.051866 10.323773 9.846252 3.426740 5.840755 10.930101 11.454325 2.169795 3.940095 1.095259 3.439318 2.183574 9.251302 8.691487 8.359612 8.867006 10.292396 10.014045 11.302453 11.743469 10.604983 11.682038 12.359064 2.525694 5.030579 0.000000 6.493012 10.855450 10.362528 4.687637 4.724675 7.911869 8.961621 7.438246 9.671373 7.627499 9.421586 8.434667 3.415716 5.134077 11.389798 10.899616 3.916667 2.166854 3.438014 1.095639 2.177760 9.380169 8.315483 7.123809 6.976653 8.502747 10.790050 11.646279 12.349710 10.165917 11.461575 11.640846 5.010034 2.508062 4.348007 0.000000 7.491223 11.805442 11.701705 5.332694 6.351313 9.263211 10.076431 8.742725 10.800996 9.239885 10.762661 10.010701 3.907150 6.299659 12.141650 11.987279 3.441846 3.453733 2.182603 2.179912 1.095128 10.303607 9.481956 8.669556 8.796181 10.218813 11.363204 12.494092 13.023053 11.134255 12.425203 12.783865 4.362009 4.359013 2.519518 2.511470 0.000000 0.5845523 0.1147831 0.1126510 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= 224 225 225 226 226 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10237 LenP2D= 32099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.15D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.757566774429 -993.744127831864 0.013438942565 -993.996185967776 -0.252058135911 -993.935045170840 0.061140796935 -994.096874042398 -0.161828871558 -994.116796883878 -0.019922841480 -994.117663805479 -0.000866921601 -994.117848875600 -0.000185070121 -994.117865685099 -0.000016809500 -994.117877268348 -0.000011583248 -994.117876704513 0.000000563835 -994.117877697598 -0.000000993085 -994.117877752808 -0.000000055210 -994.117877784952 -0.000000032144 -994.117877789706 -0.000000004754 -994.117877789863 -0.000000000156 -994.117877789858 0.000000000005 -994.117877790 17 9.905669225663e+02 -5.475469318193e+03 1.914799781687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50553920e-01 8.72425627e-01 -4.29489684e-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 8 8 8 8 8 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 0.008637262 0.009351443 -0.007033343 -0.003495186 0.007923328 -0.002130683 -0.002291820 -0.004709433 -0.001174482 -0.003956454 0.002214665 0.000643816 0.000583324 -0.055277739 0.034449688 0.003030999 0.008878681 0.009326011 0.002994106 0.001974392 0.002258823 -0.005350492 0.009737944 0.008181049 -0.002549686 -0.012333560 -0.002044682 0.006118362 -0.011253678 0.006308431 0.011201603 -0.005241709 0.008435020 0.005510072 0.000523123 0.002514392 -0.002422489 0.013893838 -0.006091473 -0.002655649 0.051834507 -0.026682120 -0.010332661 -0.006039645 -0.005249201 -0.010151713 -0.013766766 -0.005453192 0.001333806 -0.001340139 -0.000351055 -0.004856415 -0.012122216 0.009879150 0.007227142 0.005384871 -0.008088094 0.003591614 -0.007497400 0.001670614 0.009592670 -0.004934426 -0.004117191 -0.000400915 0.004682432 0.000223963 -0.004763266 -0.005820212 0.002848891 -0.001263285 -0.000561341 -0.001406890 -0.000523386 0.001249595 0.001006916 -0.001755646 -0.001953205 -0.001115224 0.005978378 0.005691762 -0.002814104 -0.000277835 0.007745376 0.005214973 -0.000615133 0.008564107 -0.001253059 -0.003648941 0.001490081 -0.004816962 -0.005138968 0.000879143 -0.002804525 -0.006339369 -0.000168634 -0.004829225 -0.002097482 0.002682864 0.000014465 0.001873445 0.001935974 -0.002344913 0.002270816 0.001698241 -0.002566581 0.000767153 -0.003115769 0.001158266 0.004176038 -0.002200494 -0.001767469 0.055277739 0.009912657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.135115566425 -994.135123635233 -0.000008068808 -994.135123585452 0.000000049781 -994.135123668311 -0.000000082860 -994.135123676661 -0.000000008350 -994.135123679595 -0.000000002934 -994.135123679799 -0.000000000204 -994.135123679824 -0.000000000025 -994.135123680 8 9.894377749258e+02 -5.413779600369e+03 1.884651138978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825056 -18.812815 -18.802362 -18.781148 -18.770254 -10.078132 -9.977600 -9.971791 -9.965297 -9.964371 -9.959415 -9.935754 -9.918947 -9.914071 -9.913861 -9.912894 -9.912491 -9.909621 -9.909514 -9.905506 -9.905175 -1.050344 -0.979650 -0.971764 -0.951623 -0.945006 -0.785180 -0.781511 -0.717966 -0.692844 -0.688157 -0.683031 -0.655329 -0.646804 -0.613174 -0.586792 -0.557763 -0.553414 -0.533611 -0.516060 -0.490424 -0.480654 -0.458089 -0.452682 -0.446481 -0.436474 -0.433616 -0.422204 -0.410844 -0.406103 -0.402897 -0.397904 -0.397578 -0.389221 -0.383163 -0.382092 -0.371103 -0.358712 -0.347266 -0.342155 -0.340150 -0.326443 -0.320699 -0.312444 -0.304858 -0.301047 -0.296318 -0.287065 -0.279402 -0.264335 -0.245262 -0.242729 -0.232363 -0.215258 -0.214182 -0.188751 -0.051730 -0.048189 -0.043278 -0.032206 -0.016321 0.023967 0.034637 0.056989 0.076895 0.081723 0.090919 0.096262 0.097709 0.100911 0.127058 0.128826 0.129639 0.137097 0.140778 0.149362 0.152531 0.155316 0.158572 0.160311 0.161869 0.171126 0.172505 0.177889 0.185120 0.195004 0.197183 0.208550 0.211142 0.217624 0.225728 0.233307 0.241159 0.243986 0.254366 0.261833 0.263200 0.267844 0.274323 0.280269 0.285135 0.293079 0.298178 0.304176 0.312576 0.314280 0.325113 0.329470 0.330928 0.339975 0.345813 0.351034 0.359705 0.362864 0.366317 0.375735 0.377992 0.384252 0.385015 0.393407 0.398696 0.402301 0.412178 0.413272 0.423156 0.431163 0.433444 0.440901 0.443059 0.448833 0.455471 0.466024 0.475814 0.482914 0.489406 0.512468 0.521594 0.542732 0.585151 0.589711 0.595691 0.597942 0.608851 0.617465 0.635761 0.638998 0.647188 0.657979 0.665324 0.705141 0.718267 0.738080 0.746666 0.763851 0.773915 0.789620 0.807232 0.818086 0.828011 0.840792 0.860338 0.871363 0.883528 0.887611 0.904094 0.911016 0.920307 0.936854 0.953155 0.954058 0.968346 0.995067 1.007297 1.016039 1.029517 1.035256 1.052919 1.059252 1.064925 1.084386 1.100278 1.119399 1.125732 1.136596 1.159508 1.173216 1.198102 1.203472 1.218128 1.222888 1.270765 1.337984 1.345646 1.388276 1.461557 1.472958 1.667610 1.676910 1.744752 1.764215 1.789429 22.258177 22.292730 22.353406 22.506760 22.519335 22.521195 22.530219 22.549902 22.575894 22.606521 22.623243 22.655672 22.664508 22.701778 22.762787 22.786013 41.485222 41.513575 41.534875 41.551956 41.559362 29.114803 29.115590 29.116512 29.117202 29.117117 15.958970 15.957609 15.956011 15.956354 15.957747 15.958308 15.958576 15.954861 15.956186 15.953527 15.955981 15.954691 15.954485 15.956313 15.954232 15.954769 2.455315 2.498893 2.677910 2.585981 2.822110 1.556513 1.572364 1.687766 1.766843 1.681167 1.628801 1.686996 1.636326 1.783605 1.791033 1.507318 1.506126 1.677341 1.561449 1.634642 1.541199 1.605736 1.335477 1.442113 1.539635 2.086341 1.177445 1.622162 1.439302 1.444003 1.269257 1.260229 1.442070 1.356202 1.231882 1.471113 1.514501 1.551963 1.449181 1.338627 1.579202 1.664992 1.626683 1.875553 1.960959 1.743469 1.941093 1.591695 2.317056 2.086725 2.403273 1.142631 1.574794 1.595593 1.898392 1.839859 1.783428 1.384505 1.600937 2.232058 1.972840 2.538370 1.976463 2.061379 1.156544 1.561802 1.589499 1.761209 1.766572 1.377896 1.414042 1.212778 1.240988 1.648489 1.399589 1.406778 1.404952 1.490670 1.514597 1.674594 1.682922 1.420915 1.381840 1.313984 1.400176 1.808267 1.947252 1.404969 1.491641 1.446866 1.856489 1.178121 1.388735 1.316679 1.397137 1.289747 1.599374 1.512137 1.400764 1.495564 1.634522 1.727819 1.677049 1.854487 1.783719 1.818360 1.431774 1.323059 1.616948 1.643557 1.995708 1.740850 1.897490 1.552240 1.662597 1.995369 1.588601 2.122472 1.561614 2.037534 2.113995 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0.97372 0.85834 1.22365 1.05553 1.10476 0.42612 0.27441 0.36166 1.17434 0.81400 0.75275 0.38012 0.85927 0.91165 0.83163 -0.03226 -0.24047 0.06025 1.17430 0.81401 0.74458 0.56608 0.87031 0.93398 0.83597 0.13791 0.20280 0.21850 1.17442 0.81403 0.74376 0.72312 0.78513 0.97456 0.82829 0.09303 0.22963 0.13743 1.17442 0.81394 0.76983 0.31562 0.82628 0.89575 0.82028 0.06639 -0.08773 0.15394 1.17438 0.81405 0.75207 0.55868 0.88154 0.91194 0.82179 0.16517 0.06488 0.23616 1.17442 0.81398 0.76826 0.34676 0.80979 0.87672 0.85172 0.02321 0.01976 0.12176 1.17437 0.81406 0.75205 0.54323 0.85820 0.94245 0.82159 0.08985 0.17072 0.16508 1.17449 0.81404 0.77710 0.31148 0.75429 0.88856 0.87880 0.01780 -0.00614 0.03512 1.17451 0.81427 0.80797 0.14097 0.80719 0.83636 0.80541 0.08153 0.10323 0.13086 1.17435 0.81430 0.74828 0.68901 0.97665 0.68844 0.96844 0.21711 0.05761 0.20177 1.17437 0.81432 0.74909 0.68810 0.94609 0.98953 0.69135 0.19503 0.20169 0.06847 1.17436 0.81411 0.75214 0.55079 0.87662 0.90394 0.84347 0.11275 0.20144 0.16017 1.17435 0.81412 0.75243 0.53667 0.88424 0.86693 0.87699 0.09698 0.11120 0.21136 1.17442 0.81418 0.75718 0.51487 0.86801 0.87917 0.85536 0.08843 0.05211 0.19151 1.17442 0.81414 0.75625 0.53121 0.86334 0.89497 0.84230 0.06268 0.16493 0.10117 1.17441 0.81419 0.75497 0.52832 0.88611 0.87549 0.84487 0.17685 0.06834 0.12408 0.51485 0.23699 0.51466 0.25856 0.50955 0.24785 0.51293 0.22717 0.51100 0.23432 0.51147 0.26238 0.51144 0.26209 0.51295 0.24249 0.51261 0.27400 0.50924 0.23162 0.51422 0.25557 0.51122 0.22719 0.50620 0.19207 0.51558 0.25267 0.51527 0.25554 0.51543 0.25436 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 O O O O O 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 -0.228691 -0.289514 -0.284301 -0.268469 -0.269892 0.488736 -0.498436 -0.503402 0.251270 -0.380647 0.193631 -0.331600 0.354465 0.297708 -0.535985 -0.518050 -0.389778 -0.325273 -0.195234 -0.205411 -0.247645 0.248157 0.226778 0.242605 0.259902 0.254682 0.226151 0.226473 0.244556 0.213394 0.259134 0.230213 0.261593 0.301731 0.231747 0.229190 0.230211 0.00000 -2.71348733e-01 8.21275925e-01 -6.89249662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6897 2.0875 -1.7519 2.8111 -111.0137 -112.4274 -115.6541 -15.0497 2.6679 0.7490 2.0180 0.6044 -2.6224 -15.0497 2.6679 0.7490 112.2800 3.6060 -58.9868 -11.1457 23.3640 -119.4895 8.9008 7.9188 -22.3332 -17.8928 -9996.0656 -1252.0839 -1217.2318 -336.5890 282.8297 -50.0426 -65.1863 268.1418 -28.0804 -1734.7563 -1808.3717 -388.9971 -7.7756 120.6323 76.4255 0 -994.1351237 7.337E-9 8.145E-6 1.5003426,0.4493294,-1.9496721,-11.1890602,1.9835485,0.5568284 C01 [X(C16H16O5)] -0.2713487 0.8212759 -0.6892497 @ 0.000016628 0.000024173 -0.000021470 0.000002987 -0.000002844 0.000009641 0.000012778 -0.000001478 0.000002156 0.000018499 0.000010009 0.000017686 0.000006373 0.000003882 0.000001671 0.000010025 0.000000893 0.000002852 0.000004872 -0.000003440 0.000010266 -0.000030474 -0.000017403 0.000023732 -0.000008668 -0.000001417 -0.000005214 -0.000002490 -0.000004031 -0.000003479 -0.000008593 0.000001136 -0.000000342 0.000001273 -0.000003171 -0.000002555 -0.000011938 0.000003879 -0.000008629 -0.000009434 -0.000036268 -0.000007332 -0.000000589 0.000007765 0.000000381 -0.000007291 0.000008553 -0.000012799 0.000001359 0.000001045 -0.000000194 -0.000000596 0.000004742 -0.000002342 -0.000003642 0.000005111 0.000000673 -0.000000490 -0.000003551 -0.000000954 0.000000999 0.000001960 -0.000001294 0.000000153 -0.000001101 0.000000354 0.000001068 -0.000005431 0.000001855 0.000003121 -0.000006317 -0.000001911 -0.000000979 -0.000006479 -0.000002528 0.000001372 -0.000003059 -0.000005919 0.000000925 0.000001481 0.000007144 -0.000001725 -0.000000053 0.000006349 -0.000000480 0.000002948 0.000006540 0.000001067 0.000000833 -0.000003817 0.000001766 0.000001680 0.000001034 0.000000656 0.000003120 -0.000002787 -0.000001294 0.000004453 0.000003316 0.000001611 -0.000002342 -0.000001711 0.000000711 0.000005587 0.000000759 -0.000000037 0.000000150 -0.000006158 0.000000475 0.000004987 -0.000004972 272.16819999999984 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000298736 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11772.inp" -scrdir="/scratch/" chk=000298736-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 000298736 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 16 16 16 16 16 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 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 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 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 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| 0.000085 0.000033 0.076601 0.028433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.623270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.5555909035 242 568 242 76 76 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 37 37 37 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 0 272.16819999999984 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609795 0.000000 6.484653 2.859673 0.000000 2.205900 7.126947 7.707753 0.000000 2.348374 6.898273 6.806623 2.372619 0.000000 2.504364 3.774787 4.245699 4.330415 3.393673 0.000000 3.264481 2.487505 3.770494 5.065421 4.634841 1.418674 0.000000 1.518650 5.021494 5.752857 3.618422 2.789065 1.507446 2.534203 0.000000 4.532307 1.406533 2.509412 6.096228 5.592344 2.463854 1.411639 3.838663 0.000000 3.441362 4.243085 3.700987 4.844108 3.370371 1.414499 2.444865 2.540067 2.838829 0.000000 5.110941 2.415603 1.401580 6.463206 5.569740 2.848463 2.457022 4.355869 1.433000 2.459413 0.000000 4.649382 3.708725 2.389639 5.899904 4.582988 2.445121 2.812053 3.831513 2.451179 1.410093 1.411926 0.000000 3.590627 8.296316 8.595407 1.433064 2.963983 5.538523 6.337459 4.909517 7.250360 5.806424 7.444730 6.776654 0.000000 1.378421 6.475518 6.867992 1.389695 1.250883 3.216148 4.209111 2.443693 5.295354 3.654562 5.566534 4.851665 2.491544 0.000000 5.677706 1.465391 4.323883 7.264747 7.375536 4.292303 2.874302 5.216039 2.455587 5.130180 3.752854 4.905349 8.528547 6.744844 0.000000 7.173754 2.901868 1.478484 8.200045 7.663503 5.191428 4.465879 6.670513 3.108484 4.843948 2.480071 3.620735 9.037182 7.569165 4.258285 0.000000 4.536131 8.978985 9.501480 2.366057 4.341892 6.597600 7.200471 5.981851 8.081605 6.989616 8.392362 7.880923 1.412246 3.687752 9.073252 9.768971 0.000000 4.363413 8.971254 8.846565 2.533166 2.900983 5.985542 6.978040 5.426558 7.809658 5.944818 7.763447 6.886628 1.413151 3.034332 9.384638 9.398847 2.467965 0.000000 5.881987 10.222364 10.556283 3.680365 5.352707 7.863664 8.509496 7.285876 9.319708 8.118126 9.520513 8.950121 2.434869 4.909187 10.377912 10.780755 1.409814 2.844848 0.000000 5.749761 10.217038 9.977914 3.783848 4.276355 7.363048 8.324738 6.841620 9.088273 7.247292 8.977480 8.097669 2.424529 4.440996 10.650086 10.450950 2.821034 1.415212 2.443515 0.000000 6.397263 10.794336 10.779264 4.238166 5.331751 8.202663 9.014266 7.661268 9.778665 8.236000 9.789521 9.051770 2.812027 5.218027 11.108580 11.101305 2.449160 2.464193 1.415520 1.412505 0.000000 3.253353 2.755840 4.677450 5.125658 5.082354 2.169967 1.094963 2.721693 2.178169 3.430875 3.453477 3.906939 6.486911 4.430154 2.542274 5.195443 7.212159 7.302428 8.576978 8.653128 9.226113 0.000000 2.047559 5.093487 6.265576 4.233969 3.756590 2.182242 2.723305 1.101093 4.108717 3.408580 4.884440 4.584711 5.602046 3.245235 5.008375 7.137754 6.543885 6.257353 7.896957 7.663774 8.392164 2.514123 0.000000 2.132072 5.885138 6.231988 3.880028 2.444110 2.173741 3.434458 1.102742 4.617004 2.678898 4.879952 4.075214 4.997323 2.551858 6.197476 7.291919 6.208296 5.259287 7.420652 6.654560 7.617557 3.754465 1.813183 0.000000 3.570150 5.337434 4.567291 4.730501 2.815609 2.175932 3.437507 2.749452 3.933256 1.094508 3.448898 2.178270 5.532237 3.453647 6.200561 5.750342 6.828767 5.441843 7.868416 6.712219 7.823347 4.333756 3.729145 2.457236 0.000000 5.509491 4.560675 2.551712 6.550279 5.036871 3.446458 3.905843 4.726339 3.429043 2.189403 2.146903 1.094176 7.263126 5.507070 5.857327 3.806083 8.407856 7.181070 9.366795 8.294879 9.321162 5.000793 5.545261 4.793842 2.532986 0.000000 5.148157 2.134494 4.856515 6.551728 6.981893 4.226403 2.867124 4.975252 2.784207 5.200632 4.131071 5.151258 7.797560 6.209268 1.107213 4.708316 8.221802 8.757745 9.522779 9.985836 10.338418 2.330710 4.778662 6.033599 6.225957 6.147646 0.000000 5.591089 2.131514 4.804409 7.404999 7.382569 4.189446 2.853095 4.943183 2.772177 5.146029 4.101852 5.100867 8.746410 6.772793 1.107129 5.011072 9.361009 9.592838 10.713536 10.916400 11.432672 2.348136 4.546971 5.877510 6.169451 6.091418 1.810456 0.000000 6.749650 2.048488 4.743717 8.259954 8.438595 5.361743 3.947008 6.315715 3.331700 6.114859 4.463652 5.735956 9.492283 7.800434 1.099867 4.410534 9.965614 10.369047 11.244082 11.601394 12.009535 3.635967 6.088009 7.291822 7.199690 6.608003 1.805212 1.804451 0.000000 6.894574 3.329571 2.132144 7.646854 7.283215 5.192920 4.566177 6.611175 3.366113 4.834898 2.768082 3.709419 8.370992 7.155645 4.590308 1.107035 9.026017 8.732246 9.966485 9.704481 10.285487 5.290728 7.173167 7.250035 5.680569 3.881087 4.789355 5.445389 4.818370 0.000000 7.225546 2.252145 2.138580 8.379402 8.039056 5.302198 4.318646 6.728694 2.944808 5.235827 2.828087 4.168918 9.322883 7.795755 3.441650 1.101084 9.978806 9.829236 11.060658 10.928566 11.506465 4.852372 7.039364 7.465034 6.239161 4.570542 3.972992 4.260068 3.418830 1.808438 0.000000 8.204987 3.857495 2.053345 9.197502 8.550175 6.151540 5.491142 7.649008 4.118976 5.663678 3.341106 4.338288 9.975637 8.543962 5.184767 1.100593 10.722849 10.253501 11.681149 11.257342 11.935028 6.242899 8.134360 8.202355 6.495575 4.289236 5.714983 5.903358 5.202035 1.806442 1.813590 0.000000 4.439546 8.671176 9.509734 2.517121 4.803055 6.574618 6.993282 5.947886 7.900025 7.159510 8.383189 8.035293 2.164650 3.905441 8.605630 9.689490 1.093829 3.445276 2.193001 3.914467 3.451885 6.854828 6.363497 6.337961 7.147132 8.672504 7.681676 8.896227 9.455604 8.967563 9.780873 10.686047 0.000000 4.159404 8.684404 8.349204 2.817018 2.217761 5.482539 6.616575 4.960140 7.432369 5.276165 7.266733 6.252870 2.182216 2.782998 9.201927 9.044220 3.454798 1.090524 3.935346 2.189255 3.455862 7.052451 5.870535 4.624499 4.632948 6.473833 8.687587 9.350285 10.216541 8.459646 9.533464 9.862737 4.339690 0.000000 6.697104 10.861089 11.333704 4.535778 6.382237 8.723821 9.261867 8.151122 10.052434 9.051866 10.323773 9.846251 3.426739 5.840755 10.930101 11.454325 2.169795 3.940094 1.095259 3.439318 2.183573 9.251302 8.691487 8.359611 8.867006 10.292396 10.014045 11.302452 11.743469 10.604982 11.682038 12.359064 2.525694 5.030578 0.000000 6.493012 10.855450 10.362529 4.687637 4.724675 7.911870 8.961621 7.438247 9.671374 7.627500 9.421587 8.434667 3.415716 5.134077 11.389799 10.899616 3.916667 2.166854 3.438014 1.095640 2.177761 9.380169 8.315484 7.123809 6.976653 8.502748 10.790051 11.646279 12.349711 10.165917 11.461575 11.640846 5.010035 2.508062 4.348007 0.000000 7.491223 11.805442 11.701705 5.332693 6.351312 9.263211 10.076431 8.742725 10.800996 9.239884 10.762661 10.010701 3.907149 6.299658 12.141650 11.987278 3.441845 3.453733 2.182603 2.179912 1.095128 10.303606 9.481956 8.669556 8.796180 10.218813 11.363204 12.494091 13.023053 11.134254 12.425202 12.783865 4.362009 4.359012 2.519517 2.511470 0.000000 C16H16O5 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 0 272.16819999999984 AuxInfo=1/0/N:16,15,21,19,20,17,18,10,12,7,8,6,13,11,9,14,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1C3C3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s6;s3s9;s10s11;s4;s1s4s5;s2;s3;s13;s13;s17;s18;s19s20;s7;s8;s8;s10;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5845523 0.1147831 0.1126510 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= 12561 NPrTT= 64750 LenC2= 10237 LenP2D= 32099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.15D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.785273662184 -993.706171431282 0.079102230902 -993.989131322800 -0.282959891519 -993.962860990125 0.026270332675 -994.089424726164 -0.126563736039 -994.134030440864 -0.044605714700 -994.134834251120 -0.000803810256 -994.135108003374 -0.000273752254 -994.135129214877 -0.000021211503 -994.135081041756 0.000048173121 -994.135082988774 -0.000001947018 -994.135081924120 0.000001064654 -994.135083960712 -0.000002036592 -994.135084088684 -0.000000127972 -994.135084096088 -0.000000007405 -994.135084096241 -0.000000000152 -994.135084096315 -0.000000000074 -994.135084096350 -0.000000000035 -994.135084096 18 9.894379079231e+02 -5.413779795188e+03 1.884651212265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.93D+02 6.81D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D+02 2.33D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 6.29D-01 7.72D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.49D-04 1.46D-03. 85 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.58D-08 2.74D-05. 10 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 4.02D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.23D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.258 9.261 170.016 -7.953 -19.888 166.652 382.510 13.015 332.107 -25.386 -73.057 329.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3244.900S 2018-04-18T20:55:32.000+02:00 -18.82505 -18.81281 -18.80236 -18.78115 -18.77024 -10.07812 -9.97760 -9.97179 -9.96530 -9.96437 -9.95942 -9.93576 -9.91895 -9.91407 -9.91386 -9.91289 -9.91249 -9.90963 -9.90951 -9.90551 -9.90518 -1.05034 -0.97965 -0.97176 -0.95163 -0.94500 -0.78517 -0.78151 -0.71797 -0.69285 -0.68816 -0.68303 -0.65533 -0.64681 -0.61318 -0.58679 -0.55776 -0.55341 -0.53361 -0.51606 -0.49042 -0.48065 -0.45809 -0.45268 -0.44648 -0.43647 -0.43361 -0.42221 -0.41084 -0.40610 -0.40290 -0.39791 -0.39758 -0.38922 -0.38317 -0.38210 -0.37111 -0.35871 -0.34727 -0.34216 -0.34015 -0.32644 -0.32070 -0.31244 -0.30486 -0.30105 -0.29632 -0.28707 -0.27941 -0.26433 -0.24526 -0.24272 -0.23237 -0.21526 -0.21418 -0.18875 -0.05173 -0.04819 -0.04328 -0.03221 -0.01632 0.02397 0.03464 0.05699 0.07690 0.08172 0.09093 0.09626 0.09771 0.10092 0.12706 0.12883 0.12964 0.13709 0.14078 0.14936 0.15253 0.15533 0.15858 0.16032 0.16188 0.17112 0.17250 0.17789 0.18512 0.19501 0.19718 0.20856 0.21115 0.21762 0.22572 0.23331 0.24115 0.24403 0.25435 0.26182 0.26320 0.26784 0.27432 0.28028 0.28515 0.29307 0.29816 0.30415 0.31257 0.31427 0.32513 0.32944 0.33093 0.33996 0.34582 0.35103 0.35970 0.36285 0.36631 0.37571 0.37801 0.38425 0.38501 0.39339 0.39869 0.40230 0.41216 0.41328 0.42314 0.43116 0.43347 0.44090 0.44307 0.44884 0.45550 0.46604 0.47580 0.48293 0.48940 0.51251 0.52159 0.54273 0.58517 0.58972 0.59568 0.59795 0.60887 0.61747 0.63578 0.63903 0.64719 0.65801 0.66537 0.70516 0.71828 0.73809 0.74665 0.76386 0.77394 0.78962 0.80726 0.81810 0.82801 0.84078 0.86035 0.87136 0.88353 0.88763 0.90409 0.91101 0.92030 0.93684 0.95314 0.95405 0.96836 0.99508 1.00729 1.01605 1.02952 1.03525 1.05293 1.05925 1.06492 1.08438 1.10029 1.11939 1.12573 1.13658 1.15949 1.17321 1.19810 1.20346 1.21810 1.22289 1.27076 1.33800 1.34564 1.38827 1.46156 1.47297 1.66761 1.67692 1.74476 1.76426 1.78943 22.25818 22.29273 22.35342 22.50676 22.51934 22.52119 22.53022 22.54990 22.57589 22.60652 22.62324 22.65567 22.66451 22.70178 22.76279 22.78601 41.48523 41.51359 41.53488 41.55195 41.55936 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 O O O O O 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 -0.228749 -0.289558 -0.284294 -0.268503 -0.269922 0.488686 -0.498324 -0.503489 0.251295 -0.380690 0.193603 -0.331567 0.354543 0.297900 -0.535931 -0.518110 -0.389828 -0.325406 -0.195250 -0.205433 -0.247617 0.248132 0.226787 0.242627 0.259914 0.254678 0.226143 0.226455 0.244553 0.213408 0.259147 0.230238 0.261607 0.301807 0.231749 0.229193 0.230204 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 O O O C C C C C C C C C C C C C C C C -0.228749 -0.289558 -0.284294 -0.268503 -0.269922 0.488686 -0.250192 -0.034075 0.251295 -0.120776 0.193603 -0.076889 0.354543 0.297900 0.161221 0.184683 -0.128221 -0.023599 0.036499 0.023761 -0.017413 0.00000 -2.54223788e-01 -5.05179328e-01 9.50753829e-01 2.49257892e+02 9.26106008e+00 1.70015767e+02 -7.95313379e+00 -1.98878475e+01 1.66652412e+02 -11.7812 -2.8268 -0.0006 -0.0005 -0.0003 7.5368 12.8431 20.9960 24.0627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5619 20.9365 23.5728 50.5217 61.8076 66.1130 97.6058 99.5309 108.6356 157.2544 173.5668 182.8151 214.3877 227.6698 245.3514 266.7684 283.4565 310.5405 330.2931 342.2814 370.0102 410.9290 430.4513 456.2171 481.0785 497.8138 537.8041 543.3191 588.0239 604.8991 645.2863 658.6684 681.0330 692.8403 706.8145 717.9869 748.1844 762.3694 774.9614 814.6627 838.0011 843.4492 863.5929 910.5528 921.5950 951.2273 955.7448 959.8122 976.7424 986.5867 989.2507 993.7955 1012.0824 1026.5092 1081.2285 1111.3482 1112.5772 1115.6975 1148.9642 1150.2996 1155.4733 1162.6022 1163.1504 1170.5091 1197.1101 1219.1954 1235.0406 1263.8209 1277.9651 1312.6084 1345.6378 1385.1898 1385.4360 1408.5659 1427.7893 1443.5165 1446.5005 1455.9450 1459.1277 1466.8712 1471.9583 1473.6363 1479.7215 1500.4594 1583.9618 1592.5285 1609.0148 1609.9496 1623.6494 2962.7856 2978.8098 3042.9062 3052.0962 3089.0513 3116.5143 3125.6519 3130.5264 3133.0058 3144.6448 3149.4287 3151.0791 3161.9887 3172.6905 3176.2237 3204.0239 5.1268 4.7012 4.1252 4.1658 8.9309 3.4362 3.1825 2.6748 5.5208 2.3389 2.1457 3.3723 4.5612 2.5935 3.7445 2.8829 2.8519 3.9718 5.6841 4.4711 2.9082 2.9604 4.2499 5.3819 3.9542 3.1246 5.7759 4.5021 6.5385 6.5566 4.7510 7.8194 11.2441 2.3912 5.0799 5.0008 3.6255 1.4798 5.8835 3.7485 1.6296 1.2507 1.8376 4.2579 1.3910 1.3807 5.0690 7.6482 1.3578 5.9020 3.5223 1.3001 2.7083 2.0380 1.5067 1.2481 1.2588 2.1415 1.7892 2.3072 1.6197 1.7891 2.0016 1.0874 1.7269 1.8764 1.1624 2.4216 2.1708 1.3222 1.2817 6.0540 9.6558 2.1587 1.2229 2.2897 1.3656 1.0749 1.1253 1.0500 2.0925 1.1355 1.0559 2.6973 7.5916 6.3321 6.3289 6.5505 9.8943 1.0326 1.0347 1.0581 1.1042 1.0969 1.1087 1.0997 1.1050 1.0854 1.0906 1.0900 1.0891 1.0956 1.0969 1.0987 1.0946 0.0005 0.0012 0.0014 0.0063 0.0201 0.0088 0.0179 0.0156 0.0384 0.0341 0.0381 0.0664 0.1235 0.0792 0.1328 0.1209 0.1350 0.2257 0.3653 0.3086 0.2346 0.2945 0.4640 0.6600 0.5392 0.4562 0.9843 0.7830 1.3320 1.4135 1.1656 1.9987 3.0726 0.6763 1.4953 1.5189 1.1957 0.5067 2.0818 1.4658 0.6742 0.5242 0.8074 2.0800 0.6961 0.7361 2.7281 4.1513 0.7632 3.3847 2.0309 0.7565 1.6345 1.2652 1.0378 0.9082 0.9181 1.5705 1.3916 1.7987 1.2741 1.4248 1.5955 0.8778 1.4581 1.6433 1.0447 2.2789 2.0888 1.3422 1.3674 6.8440 10.9197 2.5235 1.4688 2.8110 1.6835 1.3424 1.4115 1.3312 2.6712 1.4528 1.3622 3.5779 11.2220 9.4618 9.6539 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