Gaussian 09 GINC-KIMIK2030 CBGUSER 000235840 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:15,8,22,20,21,18,19,13,14,16,17,9,12,5,7,10,4,11,6,3,1,2/E:(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3s4;s5;s3;s4s5;s3;s1s4;s7s11;s5;s7;s8;s10;s10;s13;s14s18;s16;s17;s20s21;s8;s8;s9;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15774.inp" -scrdir="/scratch/" chk=000235840.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 000235840 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 16 16 14 12 12 12 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 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 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 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 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 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 R41 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 11 39 6 6 8 10 6 9 11 7 9 13 12 14 15 23 24 25 16 17 12 26 18 27 19 28 29 30 31 20 32 21 33 19 34 35 22 36 22 37 38 1.3715 0.9912 1.2174 1.4099 1.4933 1.4457 1.5013 1.3751 1.4325 1.4223 1.4296 1.4307 1.4263 1.4322 1.5265 1.1158 1.1132 1.0935 1.4078 1.4089 1.3785 1.0851 1.3722 1.09 1.3721 1.0885 1.0966 1.098 1.096 1.3953 1.0927 1.3954 1.0891 1.4261 1.0885 1.0902 1.3986 1.0899 1.3979 1.0893 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 8 6 6 9 7 7 9 2 2 3 5 5 12 3 3 3 15 15 23 4 4 5 3 3 16 1 1 4 7 7 11 5 5 18 7 7 19 8 8 8 29 29 30 10 10 20 10 10 21 13 13 19 14 14 18 16 16 22 17 17 22 20 20 21 1 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 8 10 10 9 11 11 9 13 13 3 4 4 12 14 14 15 23 24 23 24 24 5 25 25 16 17 17 4 12 12 11 26 26 18 27 27 19 28 28 29 30 31 30 31 31 20 32 32 21 33 33 19 34 34 18 35 35 22 36 36 22 37 37 21 38 38 112.2631 120.9319 121.5117 117.4608 119.8184 121.4332 118.5469 119.5041 119.2359 121.2578 121.6583 121.1626 117.1545 119.4341 119.0486 121.517 111.2774 109.2311 109.5492 110.2064 110.8528 105.5559 121.0288 120.2313 118.7373 120.7221 119.5126 119.7645 114.7298 122.9158 122.335 119.1453 119.2229 121.6313 120.5059 118.6591 120.8347 120.3315 118.6777 120.9906 111.8265 111.5885 111.0465 107.1459 107.4861 107.5153 119.638 120.452 119.8885 119.7796 120.3999 119.8181 120.2251 120.9903 118.7844 120.6528 120.7624 118.5848 120.7017 119.3903 119.908 120.546 119.5254 119.9279 119.5678 120.1995 120.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 39 39 8 8 10 10 6 6 6 10 10 10 6 6 8 8 9 9 11 11 6 6 11 11 6 6 9 9 9 9 13 13 7 7 13 13 7 7 9 9 5 5 14 14 5 5 12 12 3 3 3 23 23 23 24 24 24 3 3 17 17 3 3 16 16 1 1 4 4 5 5 27 27 7 7 28 28 10 10 32 32 10 10 33 33 13 13 34 34 16 16 36 36 17 17 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 6 6 6 6 8 8 8 8 8 8 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 4 12 2 4 2 4 15 23 24 15 23 24 16 17 16 17 2 3 2 3 5 25 5 25 1 12 1 12 12 14 12 14 4 25 4 25 18 27 18 27 11 26 11 26 19 28 19 28 29 30 31 29 30 31 29 30 31 20 32 20 32 21 33 21 33 7 26 7 26 19 34 19 34 18 35 18 35 22 36 22 36 22 37 22 37 14 35 14 35 21 38 21 38 20 38 20 38 173.7361 -7.8339 -177.4405 0.7723 -1.0874 177.1253 88.4043 -149.6965 -34.5286 -88.092 33.8073 148.9752 -32.0397 148.302 144.4349 -35.2233 74.232 -103.9902 -100.5342 81.2436 -175.5628 3.8433 -0.6462 178.7599 -6.6994 174.8604 178.4697 0.0295 -0.6246 179.5486 179.9014 0.0746 0.9484 -178.4663 -179.5885 0.9967 -0.115 179.7085 -179.5795 0.2441 0.0287 179.7681 179.8512 -0.4095 -0.012 -179.8813 -179.8351 0.2956 -63.6389 56.3617 176.2997 175.0297 -64.9697 54.9683 58.5427 178.5433 -61.5187 -179.4271 2.2604 0.2302 -178.0822 179.2049 -1.3552 -0.4567 178.9833 -178.0342 2.233 0.2781 -179.4547 0.0907 179.9379 -179.7289 0.1182 -0.0133 -179.9288 179.8529 -0.0626 0.2428 -179.6524 178.5649 -1.3304 0.2132 179.9111 -179.23 0.4678 -0.0264 179.8909 -179.8769 0.0405 -0.4871 179.8779 179.4076 -0.2274 0.2566 179.8915 -179.44 0.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11945 LenP2D= 38242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00341 0.00429 0.00607 0.01171 0.01624 0.01707 0.01715 0.01732 0.01808 0.01895 0.01933 0.01938 0.01984 0.02003 0.02032 0.02064 0.02072 0.02091 0.02097 0.02102 0.02111 0.02117 0.02121 0.02132 0.02136 0.02141 0.02169 0.02194 0.02273 0.03208 0.04175 0.04958 0.05307 0.05542 0.05738 0.09405 0.13187 0.14657 0.15432 0.15791 0.15995 0.15997 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16018 0.16048 0.16136 0.16462 0.20425 0.21614 0.21999 0.22004 0.22524 0.22689 0.23232 0.23509 0.23889 0.24456 0.24626 0.24948 0.25165 0.25556 0.26427 0.29552 0.31537 0.32126 0.32170 0.32681 0.33913 0.34089 0.34151 0.34378 0.34431 0.34798 0.34822 0.34848 0.34903 0.34953 0.34987 0.35073 0.35215 0.35367 0.35720 0.37583 0.38558 0.38701 0.39293 0.39671 0.40445 0.40913 0.41584 0.41816 0.42263 0.43118 0.45652 0.45873 0.46344 0.46901 0.47767 0.48597 0.48914 0.49263 0.50078 0.52155 0.53772 0.86223 RFO step: Lambda=-2.07543024D-08. 1 2 0.00082156 0.00000051 0.00000025 0.00000014 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 R41 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 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 D94 D95 D96 D97 2.65986 1.86969 2.40139 2.64896 2.81713 2.73654 2.86828 2.64214 2.71987 2.73825 2.70428 2.70915 2.70475 2.71008 2.91327 2.08840 2.07913 2.07078 2.68193 2.68264 2.64009 2.07587 2.63952 2.07197 2.64035 2.07237 2.08731 2.08480 2.08898 2.66773 2.06118 2.66668 2.06871 2.70591 2.06958 2.07047 2.67122 2.07073 2.67109 2.07089 2.07013 1.93243 2.12554 2.11014 2.04747 2.06776 2.14105 2.06382 2.07294 2.08016 2.13004 2.14996 2.06721 2.06588 2.07329 2.07514 2.13472 1.96333 1.91803 1.87660 1.93671 1.90610 1.85910 2.13259 2.06895 2.08149 2.12159 2.08115 2.08033 2.02475 2.14145 2.11693 2.10613 2.07790 2.09914 2.10697 2.07498 2.10123 2.10520 2.07893 2.09906 1.93394 1.95123 1.91215 1.88820 1.88918 1.88748 2.09347 2.08869 2.10085 2.10216 2.09659 2.08427 2.09571 2.09961 2.08786 2.10318 2.09478 2.08522 2.10924 2.07953 2.09441 2.10085 2.08474 2.09757 2.08030 2.10196 2.10092 3.02117 -0.10904 -2.98318 0.14025 0.16840 -2.99135 2.13274 -1.98325 0.03352 -1.01850 1.14870 -3.11772 -0.73992 2.41809 2.41123 -0.71395 0.94945 -2.17485 -2.03366 1.12523 -3.03128 0.09193 -0.04108 3.08214 -0.11855 3.01184 -3.10199 0.02840 0.00181 3.13526 -3.13027 0.00319 0.02638 -3.09670 -3.12501 0.03509 -0.00313 3.13549 -3.13488 0.00374 -0.01383 3.12109 3.13619 -0.01208 -0.00063 -3.14050 3.13252 -0.00735 -1.03331 1.07447 -3.11662 3.09305 -1.08236 1.00974 1.04880 -3.12660 -1.03451 -3.12981 0.03169 -0.00462 -3.12631 3.12551 -0.03528 -0.00006 3.12233 3.12841 -0.00643 -0.00122 -3.13606 0.00047 3.14036 -3.13810 0.00179 -0.00206 -3.14142 3.13780 -0.00157 0.00643 -3.13783 3.12798 -0.01628 0.00304 3.13615 -3.11949 0.01362 0.00217 3.14154 -3.13774 0.00164 -0.00344 3.14003 3.14084 0.00112 -0.00130 3.13842 -3.13435 0.00537 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 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 0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00011 0.00015 -0.00019 0.00002 0.00000 0.00002 -0.00002 0.00005 0.00003 -0.00009 0.00001 0.00001 -0.00002 0.00012 -0.00002 -0.00011 0.00006 0.00000 -0.00007 -0.00002 0.00008 -0.00006 -0.00008 0.00007 0.00001 -0.00007 0.00008 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00037 -0.00049 -0.00111 -0.00120 -0.00018 -0.00028 0.00123 0.00138 0.00122 0.00034 0.00048 0.00033 0.00026 0.00030 0.00115 0.00119 0.00092 0.00101 0.00101 0.00110 0.00013 0.00015 0.00003 0.00004 -0.00017 -0.00005 -0.00009 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00006 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00026 0.00029 0.00028 0.00015 0.00019 0.00018 0.00020 0.00023 0.00022 -0.00004 -0.00004 -0.00008 -0.00008 0.00006 0.00010 0.00010 0.00014 0.00005 0.00006 -0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00008 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00008 -0.00002 2.65987 1.86967 2.40137 2.64902 2.81713 2.73660 2.86837 2.64210 2.71991 2.73822 2.70434 2.70915 2.70480 2.71009 2.91322 2.08840 2.07914 2.07078 2.68196 2.68265 2.64009 2.07589 2.63955 2.07198 2.64038 2.07238 2.08732 2.08480 2.08900 2.66774 2.06117 2.66669 2.06871 2.70593 2.06959 2.07048 2.67125 2.07074 2.67111 2.07089 2.07015 1.93244 2.12547 2.11008 2.04758 2.06791 2.14086 2.06385 2.07294 2.08017 2.13003 2.15002 2.06724 2.06579 2.07331 2.07515 2.13469 1.96345 1.91800 1.87649 1.93677 1.90610 1.85903 2.13258 2.06904 2.08143 2.12151 2.08122 2.08034 2.02467 2.14153 2.11692 2.10612 2.07788 2.09917 2.10696 2.07498 2.10124 2.10519 2.07892 2.09908 1.93395 1.95128 1.91213 1.88819 1.88916 1.88746 2.09347 2.08869 2.10085 2.10216 2.09661 2.08426 2.09571 2.09962 2.08785 2.10317 2.09480 2.08521 2.10923 2.07956 2.09439 2.10085 2.08475 2.09755 2.08030 2.10196 2.10092 3.02080 -0.10954 -2.98429 0.13904 0.16822 -2.99163 2.13398 -1.98187 0.03475 -1.01816 1.14918 -3.11739 -0.73966 2.41839 2.41238 -0.71276 0.95037 -2.17384 -2.03265 1.12633 -3.03114 0.09208 -0.04105 3.08218 -0.11872 3.01179 -3.10208 0.02843 0.00180 3.13528 -3.13027 0.00321 0.02634 -3.09676 -3.12506 0.03503 -0.00314 3.13548 -3.13489 0.00374 -0.01377 3.12115 3.13623 -0.01204 -0.00064 -3.14052 3.13253 -0.00734 -1.03306 1.07476 -3.11634 3.09320 -1.08217 1.00991 1.04900 -3.12637 -1.03429 -3.12984 0.03165 -0.00470 -3.12639 3.12556 -0.03519 0.00004 3.12247 3.12846 -0.00637 -0.00130 -3.13613 0.00047 3.14037 -3.13811 0.00179 -0.00206 -3.14142 3.13780 -0.00156 0.00643 -3.13782 3.12798 -0.01627 0.00300 3.13615 -3.11957 0.01358 0.00217 3.14155 -3.13773 0.00164 -0.00338 3.14003 3.14089 0.00111 -0.00134 3.13844 -3.13443 0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004168 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.895363e-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 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 11 39 6 6 8 10 6 9 11 7 9 13 12 14 15 23 24 25 16 17 12 26 18 27 19 28 29 30 31 20 32 21 33 19 34 35 22 36 22 37 38 1.4075 0.9894 1.2708 1.4018 1.4908 1.4481 1.5178 1.3982 1.4393 1.449 1.431 1.4336 1.4313 1.4341 1.5416 1.1051 1.1002 1.0958 1.4192 1.4196 1.3971 1.0985 1.3968 1.0964 1.3972 1.0967 1.1046 1.1032 1.1054 1.4117 1.0907 1.4111 1.0947 1.4319 1.0952 1.0956 1.4135 1.0958 1.4135 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 8 6 6 9 7 7 9 2 2 3 5 5 12 3 3 3 15 15 23 4 4 5 3 3 16 1 1 4 7 7 11 5 5 18 7 7 19 8 8 8 29 29 30 10 10 20 10 10 21 13 13 19 14 14 18 16 16 22 17 17 22 20 20 21 1 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 8 10 10 9 11 11 9 13 13 3 4 4 12 14 14 15 23 24 23 24 24 5 25 25 16 17 17 4 12 12 11 26 26 18 27 27 19 28 28 29 30 31 30 31 31 20 32 32 21 33 33 19 34 34 18 35 35 22 36 36 22 37 37 21 38 38 110.7198 121.7842 120.902 117.3115 118.4737 122.6729 118.2485 118.7709 119.1843 122.0424 123.1838 118.4422 118.366 118.791 118.8969 122.3104 112.4907 109.8948 107.521 110.9652 109.2113 106.5188 122.1886 118.5424 119.2607 121.5584 119.241 119.1941 116.0094 122.696 121.2913 120.6723 119.0549 120.2717 120.7206 118.8877 120.3914 120.6191 119.1138 120.2671 110.8064 111.7971 109.5582 108.186 108.2419 108.1445 119.9472 119.673 120.3699 120.4452 120.1257 119.4201 120.0756 120.2987 119.6256 120.5031 120.0222 119.4745 120.8504 119.1484 120.001 120.3696 119.4466 120.182 119.1925 120.4333 120.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 39 39 8 8 10 10 6 6 6 10 10 10 6 6 8 8 9 9 11 11 6 6 11 11 6 6 9 9 9 9 13 13 7 7 13 13 7 7 9 9 5 5 14 14 5 5 12 12 3 3 3 23 23 23 24 24 24 3 3 17 17 3 3 16 16 1 1 4 4 5 5 27 27 7 7 28 28 10 10 32 32 10 10 33 33 13 13 34 34 16 16 36 36 17 17 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 6 6 6 6 8 8 8 8 8 8 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 4 12 2 4 2 4 15 23 24 15 23 24 16 17 16 17 2 3 2 3 5 25 5 25 1 12 1 12 12 14 12 14 4 25 4 25 18 27 18 27 11 26 11 26 19 28 19 28 29 30 31 29 30 31 29 30 31 20 32 20 32 21 33 21 33 7 26 7 26 19 34 19 34 18 35 18 35 22 36 22 36 22 37 22 37 14 35 14 35 21 38 21 38 20 38 20 173.1004 -6.2476 -170.9237 8.0356 9.6488 -171.392 122.1973 -113.6317 1.9207 -58.3555 65.8155 -178.6322 -42.3944 138.5462 138.1533 -40.9061 54.3994 -124.61 -116.5199 64.4707 -173.6794 5.2674 -2.3534 176.5934 -6.7922 172.5658 -177.7309 1.627 0.1036 179.6373 -179.351 0.1826 1.5116 -177.4279 -179.0501 2.0104 -0.1793 179.6504 -179.6153 0.2143 -0.7925 178.8251 179.6905 -0.6919 -0.036 -179.9376 179.4804 -0.4212 -59.2044 61.5627 -178.5693 177.2185 -62.0144 57.8537 60.0917 -179.1412 -59.2732 -179.3247 1.8156 -0.2649 -179.1246 179.0784 -2.0216 -0.0034 178.8966 179.2444 -0.3685 -0.0699 -179.6828 0.027 179.9296 -179.8001 0.1025 -0.118 -179.9901 179.7825 -0.0897 0.3684 -179.7842 179.22 -0.9325 0.174 179.6883 -178.7337 0.7806 0.1242 179.997 -179.7791 0.0937 -0.1971 179.9103 179.9568 0.0642 -0.0744 179.8182 -179.5851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:15,8,22,20,21,18,19,13,14,16,17,9,12,5,7,10,4,11,6,3,1,2/E:(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3s4;s5;s3;s4s5;s3;s1s4;s7s11;s5;s7;s8;s10;s10;s13;s14s18;s16;s17;s20s21;s8;s8;s9;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.515660 0.000000 3.232618 2.296009 0.000000 2.361569 2.372192 2.484691 0.000000 4.165100 4.438282 4.707356 2.441592 0.000000 2.793323 1.217393 1.409919 1.501258 3.814464 0.000000 3.699686 5.033376 5.186570 2.839604 1.422301 4.338145 0.000000 3.360797 3.646757 1.493277 2.863233 4.668681 2.526298 4.997843 0.000000 3.621176 3.123644 3.423612 1.375073 1.429640 2.489497 2.463662 3.654767 0.000000 4.375141 2.811440 1.445702 3.836475 6.059937 2.491721 6.607031 2.512168 4.707021 0.000000 1.371505 3.365911 3.311116 1.432529 2.796815 2.559103 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2.176356 5.408052 6.678531 7.023978 8.449339 4.301101 1.090730 3.437089 8.403724 9.038433 2.177056 3.917637 3.444933 4.730321 4.628414 4.290195 7.574875 6.714576 9.179127 4.049879 4.149819 5.405282 0.000000 4.043188 4.628019 2.695362 4.868199 7.263388 3.922864 7.319574 2.710553 6.134501 2.184854 4.969993 6.264145 8.556134 8.651620 3.307600 3.443779 1.094715 9.681906 9.721587 3.910959 2.169651 3.437428 2.135696 3.696003 6.428439 6.646309 8.765483 8.936148 4.191954 2.900090 3.890027 4.346680 0.000000 7.586727 7.444597 8.198105 5.912787 3.454722 7.172832 3.949547 8.207644 4.669027 9.514450 6.191186 5.380460 2.166539 3.441429 8.793172 9.835369 10.666728 1.095177 2.190929 11.215723 11.949420 12.207675 8.940391 7.242338 4.839027 6.007122 2.503993 4.348564 8.243329 9.801469 8.987428 9.123593 10.659662 0.000000 7.128166 8.182982 8.621803 6.214897 3.942317 7.691663 3.453220 8.411385 5.373091 10.031660 5.896108 4.670556 3.436688 2.164377 9.226135 10.647711 10.965245 2.189672 1.095646 12.050016 12.331668 12.837633 8.876757 7.351175 5.999070 4.840641 4.346975 2.498153 8.951955 10.282578 9.252446 10.133669 10.724159 2.512383 0.000000 7.337332 4.585042 4.667265 6.603481 8.672385 5.099792 9.450864 5.817871 7.243326 3.438759 7.599401 8.943851 9.513329 10.873002 5.829817 2.168082 3.912182 10.894210 11.515140 1.095784 3.433987 2.178957 6.230658 6.664305 6.777903 9.742556 9.167651 11.544871 5.764405 5.223800 6.879883 2.496982 5.006713 11.600000 12.609931 0.000000 6.352175 6.077212 4.643514 7.015510 9.461428 5.782588 9.654897 4.985654 8.205701 3.445138 7.290755 8.634654 10.688959 11.025503 5.134908 3.922797 2.170885 11.901982 12.052870 3.435276 1.095865 2.180905 4.579712 6.048758 8.293743 9.035542 10.755137 11.347386 5.858855 4.293687 5.759323 5.013434 2.487656 12.836935 13.083047 4.345673 0.000000 7.706923 6.077657 5.388346 7.713247 10.059387 6.244172 10.562319 6.194264 8.667218 3.940567 8.368534 9.765203 11.108372 11.991555 6.176321 3.449532 3.444388 12.437724 12.841799 2.183325 2.182629 1.095467 6.192918 7.230747 8.452304 10.366259 10.943096 12.491968 6.513572 5.298461 7.040229 4.349990 4.341860 13.261097 13.921952 2.516354 2.518346 0.000000 0.989396 4.727298 4.032034 3.257666 4.722231 3.856377 3.948813 3.863560 4.412525 5.037472 1.986320 2.527255 6.135349 4.951324 5.350283 6.204843 5.231736 6.790582 6.281669 7.301650 6.502475 7.442388 3.473769 3.473306 5.364342 2.363701 6.854467 4.877695 5.916705 5.956401 5.586483 6.422886 4.642855 7.884133 7.106866 8.223496 6.921257 8.441722 0.000000 0.7958468 0.1323899 0.1259621 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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11864 LenP2D= 37764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.52D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.791495598296 -937.752888195257 0.038607403039 -938.024249688468 -0.271361493211 -938.026298332874 -0.002048644406 -938.157234577917 -0.130936245043 -938.187361192069 -0.030126614152 -938.188907012646 -0.001545820577 -938.189325411205 -0.000418398559 -938.189346044541 -0.000020633335 -938.189347262602 -0.000001218062 -938.189346224553 0.000001038049 -938.189347868263 -0.000001643710 -938.189347889057 -0.000000020794 -938.189347947081 -0.000000058024 -938.189347953476 -0.000000006395 -938.189347953665 -0.000000000189 -938.189347953713 -0.000000000048 -938.189347953706 0.000000000007 -938.189347954 18 9.343682371811e+02 -5.531095719468e+03 1.985443914223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36810321e-01 -4.07174387e-02 -1.56037325e+00 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 8 8 7 6 6 6 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 -0.016870268 0.021982871 -0.007492873 -0.013300992 0.015020604 0.069445158 0.001971941 0.000671328 -0.009171873 -0.001746911 0.005796240 -0.006427963 -0.004305830 -0.013063246 0.007893232 0.002894897 -0.010884419 -0.061057711 0.008015918 0.011166382 -0.006671219 0.002011788 0.010210078 -0.003784294 0.009456053 -0.009202176 0.003682856 0.015400961 0.002293334 -0.002510840 -0.001066433 -0.007955773 0.003679897 0.008580831 -0.007899491 0.003652714 -0.016252194 -0.000564125 0.002644703 -0.010882586 0.011366616 -0.003692462 -0.000393240 -0.006250030 -0.001244450 0.006702632 -0.003416203 0.009501279 0.003696535 0.000970258 -0.003312192 0.016931824 -0.001977452 -0.001627318 0.013449313 -0.011293637 0.003375729 -0.003811662 -0.002963755 0.007639083 -0.007124648 0.002038559 -0.007881932 -0.010265601 -0.000776324 0.002317976 0.007496517 -0.002962115 0.006419957 -0.005678161 -0.004007706 0.002973866 -0.001126818 -0.001096222 0.000958826 0.002353469 0.006980472 -0.004110919 -0.001619248 -0.003553580 0.002022388 0.002562134 0.004105753 -0.002419973 0.004217995 0.000618260 0.003104441 -0.004883312 -0.001093391 0.000750784 0.001770932 -0.000576640 -0.006444794 -0.001422654 -0.000119692 -0.002456363 -0.001282821 0.002301179 -0.002044440 0.002119418 -0.003908790 0.001596341 0.003685105 0.000960164 -0.001061104 -0.001117715 -0.001525054 0.003518366 -0.002851035 0.001130636 -0.003365993 -0.005857796 -0.000384733 0.000825203 -0.001458341 -0.002138179 0.000775914 0.069445158 0.010754473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.201262594465 -938.201283506002 -0.000020911536 -938.201283243157 0.000000262845 -938.201283601415 -0.000000358258 -938.201283627475 -0.000000026060 -938.201283639284 -0.000000011810 -938.201283639560 -0.000000000276 -938.201283639563 -0.000000000003 -938.201283639571 -0.000000000008 -938.201283640 9 9.334523513866e+02 -5.488349496132e+03 1.964681983677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.805624 -18.728693 -14.036822 -9.999847 -9.982506 -9.943882 -9.935373 -9.928077 -9.927508 -9.921889 -9.917828 -9.916838 -9.913474 -9.911887 -9.911856 -9.910500 -9.904525 -9.904159 -9.901325 -9.900965 -9.897411 -9.889718 -0.984016 -0.942476 -0.858402 -0.803209 -0.768105 -0.754673 -0.712166 -0.692198 -0.688968 -0.672143 -0.665582 -0.658757 -0.597922 -0.581089 -0.575583 -0.555614 -0.549287 -0.539006 -0.507050 -0.502957 -0.478349 -0.466993 -0.457103 -0.428793 -0.422465 -0.420723 -0.411966 -0.404537 -0.398068 -0.390080 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 1.13230 0.85943 0.94669 0.90792 1.15397 1.06625 1.23543 0.39822 0.28034 0.45080 1.13253 0.85916 0.97313 0.87175 1.29718 1.03679 1.03895 0.42213 0.38594 0.22959 1.15920 0.83100 0.81698 0.75202 0.95232 1.15779 0.96398 0.08987 0.44319 0.07441 1.17430 0.81383 0.74588 0.47342 0.90555 0.87229 0.84136 -0.03528 -0.04582 0.11900 1.17433 0.81383 0.75299 0.44215 0.92095 0.86784 0.82711 -0.09118 -0.12168 0.02851 1.17450 0.81391 0.78472 0.28825 0.88760 0.75306 0.84959 0.11647 0.19047 0.04631 1.17436 0.81383 0.75642 0.44582 0.92437 0.86297 0.81543 -0.11294 -0.14907 0.02329 1.17432 0.81423 0.73496 0.63591 0.94761 0.91433 0.77051 0.17256 0.08437 0.07654 1.17438 0.81385 0.75071 0.60179 0.91710 0.87772 0.81541 0.15385 0.25828 0.21477 1.17439 0.81408 0.76211 0.33391 0.80640 0.84276 0.91834 -0.14355 0.07152 -0.05867 1.17444 0.81382 0.76782 0.37095 0.87395 0.83010 0.82517 -0.01095 0.04510 0.12135 1.17426 0.81402 0.73755 0.57347 0.90415 0.89099 0.85515 0.17409 0.22599 0.26134 1.17439 0.81401 0.75367 0.55323 0.92468 0.87089 0.81505 0.09149 0.19944 0.22343 1.17437 0.81403 0.75146 0.54705 0.90920 0.88200 0.82567 0.06435 0.21581 0.23660 1.17423 0.81433 0.72423 0.69317 0.92771 0.87035 0.91365 0.22015 0.13707 0.20713 1.17439 0.81404 0.75622 0.53719 0.93150 0.79551 0.88662 0.05547 0.22483 0.15537 1.17436 0.81407 0.75079 0.53557 0.91801 0.80849 0.89667 0.04894 0.21624 0.20409 1.17440 0.81415 0.75329 0.53282 0.92869 0.86589 0.81299 0.05622 0.12785 0.18066 1.17442 0.81414 0.75499 0.53438 0.94133 0.85640 0.80374 0.14725 0.06130 0.15246 1.17442 0.81413 0.75525 0.53170 0.91370 0.80165 0.88902 -0.00743 0.19851 0.15460 1.17441 0.81414 0.75424 0.52821 0.91737 0.80536 0.88303 0.04898 0.20815 0.09609 1.17441 0.81417 0.75438 0.53654 0.93528 0.80109 0.86881 0.14046 0.17257 0.05226 0.51586 0.26810 0.51579 0.24454 0.51281 0.22282 0.51257 0.25817 0.51573 0.23883 0.51617 0.24613 0.50897 0.26828 0.50971 0.24651 0.50933 0.27341 0.51095 0.21100 0.51670 0.25333 0.51580 0.25388 0.51599 0.25547 0.51596 0.25821 0.51633 0.25971 0.51595 0.25636 0.48328 0.15800 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 39 O O N C C C 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 -0.431343 -0.247146 -0.240753 0.135471 0.385142 0.095108 0.445511 -0.325345 -0.577846 0.478715 0.188228 -0.611014 -0.420257 -0.420544 -0.682018 -0.331137 -0.367238 -0.246966 -0.240402 -0.225534 -0.229988 -0.249970 0.216034 0.239666 0.264374 0.229254 0.245435 0.237697 0.222748 0.243780 0.217256 0.278053 0.229975 0.230326 0.228534 0.225825 0.223958 0.227690 0.358719 0.00000 7.26041254e-01 1.19414424e-01 -1.69907394e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8454 0.3035 -4.3186 4.7062 -110.1618 -118.5536 -127.9019 2.8927 1.9579 -13.1866 8.7106 0.3188 -9.0294 2.8927 1.9579 -13.1866 3.5656 60.5927 -14.1447 22.9193 14.8345 6.4590 -16.8423 9.7731 -7.2499 -11.4542 -8599.5555 -816.1995 -1089.3682 -167.7721 -199.2962 -69.9333 30.3290 -158.6887 76.6834 -1786.0380 -1797.7518 -277.5645 -163.9197 -58.9633 -22.0861 0 -938.2012836 5.08E-9 1.01E-5 6.4761447,0.2370195,-6.7131642,2.1506523,1.4556205,-9.8039354 C01 [X(C19H17N1O2)] 0.7260413 0.1194144 -1.6990739 @ -0.000016460 0.000001310 -0.000013128 -0.000009639 0.000007632 0.000012840 0.000003809 -0.000036043 -0.000052601 0.000024800 -0.000019803 -0.000014398 0.000013008 -0.000002120 0.000000415 -0.000015086 0.000024108 0.000026564 0.000002294 -0.000004247 0.000004516 -0.000000776 0.000012705 0.000012395 -0.000004725 -0.000001974 -0.000004163 -0.000002998 0.000017133 0.000005740 -0.000006661 0.000022946 0.000007458 0.000005133 -0.000014440 0.000006090 -0.000015712 -0.000004496 0.000003916 -0.000007799 0.000009207 -0.000006995 0.000001328 0.000003079 0.000007586 0.000017608 -0.000005773 0.000003521 0.000011335 -0.000006253 0.000005239 0.000009896 -0.000003115 0.000000639 0.000010438 -0.000003174 0.000002014 0.000002040 -0.000005028 0.000007450 0.000000732 0.000007076 -0.000007525 -0.000011934 -0.000000007 0.000003684 0.000002157 -0.000004481 0.000000194 -0.000001757 0.000004087 0.000007417 0.000001037 -0.000004640 0.000000810 0.000003487 0.000007526 -0.000006589 -0.000003452 -0.000004420 0.000001597 0.000000713 0.000004784 -0.000003292 0.000000296 -0.000002614 -0.000001628 -0.000007956 0.000005682 -0.000003533 0.000003673 0.000002696 -0.000008929 -0.000002963 -0.000003539 -0.000001761 -0.000003527 0.000004502 -0.000006430 0.000004897 -0.000003428 -0.000000097 0.000004204 -0.000001996 0.000000490 -0.000001604 -0.000002189 0.000003258 -0.000003075 0.000002909 -0.000002818 -0.000006297 0.000000241 0.000000462 -0.000000464 -0.000003845 0.000009595 274.2087999999998 AuxInfo=1/0/N:15,8,22,20,21,18,19,13,14,16,17,9,12,5,7,10,4,11,6,3,1,2/E:(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3s4;s5;s3;s4s5;s3;s1s4;s7s11;s5;s7;s8;s10;s10;s13;s14s18;s16;s17;s20s21;s8;s8;s9;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000235840 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:15,8,22,20,21,18,19,13,14,16,17,9,12,5,7,10,4,11,6,3,1,2/E:(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3s4;s5;s3;s4s5;s3;s1s4;s7s11;s5;s7;s8;s10;s10;s13;s14s18;s16;s17;s20s21;s8;s8;s9;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16850.inp" -scrdir="/scratch/" chk=000235840-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235840 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 16 16 14 12 12 12 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 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 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 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 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 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| 0.000101 0.000036 0.094376 0.027684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.864102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.0138198100 254 596 254 77 77 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 39 39 39 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 0 274.2087999999998 AuxInfo=1/0/N:15,8,22,20,21,18,19,13,14,16,17,9,12,5,7,10,4,11,6,3,1,2/E:(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3s4;s5;s3;s4s5;s3;s1s4;s7s11;s5;s7;s8;s10;s10;s13;s14s18;s16;s17;s20s21;s8;s8;s9;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809590 0.000000 3.075115 2.351537 0.000000 2.414431 2.399148 2.508080 0.000000 4.248460 4.334802 4.865467 2.476780 0.000000 2.879883 1.270764 1.401769 1.517829 3.844103 0.000000 3.764651 5.044889 5.272975 2.874774 1.449019 4.386236 0.000000 3.051343 3.702350 1.490760 2.914620 4.968380 2.527588 5.164303 0.000000 3.690484 2.990360 3.588701 1.398158 1.431042 2.506423 2.478634 3.943007 0.000000 4.146531 2.853199 1.448117 3.850561 6.220856 2.479319 6.674421 2.510067 4.878768 0.000000 1.407535 3.512210 3.235360 1.439295 2.842722 2.595006 2.457754 3.252585 2.435427 4.555483 0.000000 2.461188 4.683342 4.576606 2.472282 2.479106 3.871542 1.431292 4.408184 2.827127 5.934547 1.397078 0.000000 5.682028 5.322127 6.051299 3.791445 1.433620 5.008874 2.486127 6.169363 2.506004 7.354650 4.276194 3.785591 0.000000 4.970534 6.435553 6.688942 4.308492 2.482883 5.818986 1.434111 6.478002 3.783273 8.098983 3.781132 2.509892 2.841099 0.000000 4.575696 4.654050 2.521366 4.107243 5.843691 3.633614 6.220218 1.541635 4.826248 3.048926 4.642028 5.672066 6.842728 7.465383 0.000000 5.280777 2.846546 2.502490 4.536387 6.726243 3.038659 7.406240 3.724043 5.305970 1.419217 5.497712 6.848768 7.694810 8.837023 3.985576 0.000000 4.502348 4.128447 2.473997 4.871251 7.300913 3.660926 7.553012 2.965230 6.043512 1.419590 5.255861 6.620956 8.520351 8.943110 3.403900 2.448435 0.000000 6.509286 6.624269 7.283687 4.936869 2.460110 6.269034 2.854463 7.270774 3.778026 8.632392 5.120707 4.285308 1.396773 2.456338 7.960277 9.046357 9.736029 0.000000 6.205913 7.102364 7.556555 5.143136 2.846737 6.609409 2.459680 7.401651 4.277455 8.959053 4.917298 3.780303 2.450702 1.397215 8.234365 9.555276 9.922379 1.431905 0.000000 6.434030 4.107527 3.787146 5.917447 8.129182 4.408965 8.791426 4.875976 6.707754 2.450999 6.803700 8.176716 9.083677 10.224274 4.965021 1.411704 2.816426 10.441848 10.957890 0.000000 5.818811 5.081194 3.771983 6.179626 8.610544 4.860606 8.916956 4.328528 7.304769 2.456974 6.613696 7.990272 9.791283 10.317527 4.513349 2.826976 1.411147 11.043472 11.279545 2.438259 0.000000 6.674418 5.081680 4.292898 6.630510 8.983744 5.171722 9.477344 5.131529 7.598890 2.845101 7.295061 8.690559 10.050885 10.906170 5.196357 2.457157 2.450743 11.370959 11.758811 1.413549 1.413481 0.000000 2.840043 4.346972 2.136573 3.544198 5.648593 3.206139 5.593268 1.105132 4.733080 2.836760 3.475967 4.604379 6.938620 6.851331 2.194797 4.218207 2.779356 7.952082 7.910666 5.200780 4.128163 5.177298 0.000000 2.713699 3.825982 2.102484 2.336008 4.060213 2.564560 4.175495 1.100229 3.232615 3.411429 2.544044 3.509061 5.268478 5.442558 2.168730 4.520940 4.002997 6.288467 6.359457 5.781004 5.388803 6.153328 1.767273 0.000000 4.560262 2.838410 3.749604 2.149361 2.186698 2.673379 3.471387 4.296940 1.095808 4.862598 3.427279 3.922273 2.739812 4.664938 4.937603 5.010316 6.161902 4.129992 4.920965 6.379721 7.317021 7.419188 5.223002 3.763903 0.000000 2.721402 5.587771 5.328073 3.468109 3.473152 4.759526 2.186883 5.029999 3.925506 6.628978 2.169290 1.098504 4.668559 2.742930 6.326652 7.645760 7.139400 4.929725 4.133253 8.921958 8.496598 9.310548 5.008808 4.172144 5.020411 0.000000 6.283783 5.247622 6.144733 4.128573 2.185447 5.096858 3.475512 6.390789 2.734274 7.342613 4.910342 4.661143 1.096441 3.937528 6.905169 7.495266 8.602512 2.168576 3.449293 8.846378 9.799460 9.916704 7.272656 5.597618 2.510217 5.621310 0.000000 5.111265 7.128033 7.227167 4.951537 3.475033 6.449064 2.188541 6.915980 4.663193 8.625179 4.134628 2.744282 3.937745 1.096650 7.971063 9.473113 9.337952 3.452739 2.167825 10.835156 10.719627 11.412080 7.130165 5.890257 5.620973 2.519181 5.034172 0.000000 5.075311 4.506100 2.788962 4.049720 5.508512 3.612897 6.116765 2.192352 4.470316 3.383489 4.854277 5.813512 6.332704 7.346090 1.104556 3.995538 4.071910 7.498814 7.947993 5.051041 5.110900 5.540036 3.112194 2.519419 4.378527 6.601046 6.249454 7.979916 0.000000 5.180438 4.970410 2.821513 4.878010 6.798535 4.111778 7.199664 2.203818 5.679273 2.787949 5.438885 6.574732 7.808507 8.484846 1.103227 3.626611 2.855743 8.974429 9.275650 4.342175 3.725183 4.393751 2.574722 3.099752 5.702379 7.203251 7.810800 8.978815 1.788238 0.000000 4.948696 5.621940 3.465684 4.715589 6.200598 4.512486 6.425428 2.177070 5.381912 4.068103 5.024928 5.875777 7.169565 7.547336 1.105440 5.073314 4.214100 8.160465 8.327217 5.999002 5.294626 6.104018 2.515721 2.495677 5.605531 6.412934 7.318696 7.967365 1.790663 1.788485 0.000000 5.459723 2.345714 2.732330 4.247095 6.192871 2.816834 7.041432 4.036519 4.763520 2.176355 5.408052 6.678531 7.023978 8.449339 4.301100 1.090730 3.437089 8.403724 9.038432 2.177056 3.917637 3.444933 4.730320 4.628414 4.290195 7.574874 6.714575 9.179126 4.049879 4.149818 5.405282 0.000000 4.043189 4.628020 2.695362 4.868200 7.263388 3.922865 7.319574 2.710553 6.134501 2.184854 4.969993 6.264145 8.556135 8.651620 3.307600 3.443780 1.094716 9.681906 9.721588 3.910959 2.169650 3.437429 2.135696 3.696003 6.428440 6.646309 8.765483 8.936148 4.191955 2.900090 3.890026 4.346680 0.000000 7.586728 7.444597 8.198106 5.912787 3.454723 7.172832 3.949547 8.207644 4.669027 9.514450 6.191187 5.380461 2.166539 3.441429 8.793172 9.835369 10.666728 1.095177 2.190930 11.215723 11.949420 12.207675 8.940391 7.242338 4.839027 6.007123 2.503993 4.348565 8.243329 9.801470 8.987429 9.123593 10.659663 0.000000 7.128166 8.182983 8.621804 6.214897 3.942318 7.691664 3.453220 8.411386 5.373091 10.031661 5.896109 4.670556 3.436688 2.164377 9.226135 10.647711 10.965245 2.189673 1.095646 12.050017 12.331668 12.837634 8.876757 7.351175 5.999071 4.840641 4.346976 2.498153 8.951955 10.282578 9.252446 10.133669 10.724160 2.512384 0.000000 7.337332 4.585041 4.667265 6.603481 8.672384 5.099791 9.450863 5.817871 7.243325 3.438758 7.599400 8.943850 9.513328 10.873002 5.829816 2.168081 3.912181 10.894209 11.515139 1.095783 3.433987 2.178956 6.230658 6.664305 6.777902 9.742556 9.167650 11.544870 5.764404 5.223799 6.879883 2.496981 5.006713 11.599999 12.609931 0.000000 6.352175 6.077212 4.643514 7.015510 9.461428 5.782588 9.654898 4.985654 8.205701 3.445138 7.290755 8.634654 10.688959 11.025503 5.134908 3.922797 2.170885 11.901983 12.052871 3.435276 1.095865 2.180906 4.579713 6.048758 8.293744 9.035541 10.755137 11.347386 5.858856 4.293688 5.759323 5.013435 2.487656 12.836935 13.083048 4.345673 0.000000 7.706923 6.077657 5.388345 7.713247 10.059387 6.244171 10.562319 6.194264 8.667217 3.940566 8.368533 9.765203 11.108372 11.991554 6.176321 3.449531 3.444387 12.437724 12.841799 2.183324 2.182629 1.095466 6.192917 7.230746 8.452303 10.366259 10.943095 12.491967 6.513572 5.298460 7.040229 4.349989 4.341860 13.261096 13.921952 2.516354 2.518347 0.000000 0.989396 4.727298 4.032034 3.257666 4.722231 3.856377 3.948814 3.863560 4.412525 5.037472 1.986320 2.527255 6.135350 4.951325 5.350283 6.204843 5.231737 6.790583 6.281670 7.301650 6.502474 7.442388 3.473769 3.473306 5.364343 2.363701 6.854467 4.877695 5.916706 5.956401 5.586483 6.422885 4.642855 7.884133 7.106866 8.223495 6.921256 8.441721 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:15,8,22,20,21,18,19,13,14,16,17,9,12,5,7,10,4,11,6,3,1,2/E:(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3s4;s5;s3;s4s5;s3;s1s4;s7s11;s5;s7;s8;s10;s10;s13;s14s18;s16;s17;s20s21;s8;s8;s9;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7958467 0.1323899 0.1259621 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= 13861 NPrTT= 71389 LenC2= 11864 LenP2D= 37764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.52D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.815882372935 -937.694901293957 0.120981078978 -938.013883237154 -0.318981943197 -938.065856515029 -0.051973277875 -938.188673405200 -0.122816890171 -938.198904432505 -0.010231027305 -938.200767743947 -0.001863311442 -938.201087645831 -0.000319901884 -938.201109891003 -0.000022245172 -938.201242505774 -0.000132614771 -938.201240412828 0.000002092946 -938.201243138204 -0.000002725376 -938.201243108582 0.000000029621 -938.201243188192 -0.000000079610 -938.201243198528 -0.000000010335 -938.201243198938 -0.000000000410 -938.201243199011 -0.000000000073 -938.201243198986 0.000000000025 -938.201243199 18 9.334526494526e+02 -5.488350288851e+03 1.964682576389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712500. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 8.53D+02 1.40D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.90D+02 2.91D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 8.26D-01 8.26D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.72D-04 1.37D-03. 91 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.08D-08 1.78D-05. 13 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.12D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.55D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.785 11.923 207.580 -17.852 -9.239 121.108 647.025 38.391 471.262 -48.000 -23.134 204.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3785.200S 2017-12-16T23:37:49.000+01:00 -18.80561 -18.72869 -14.03681 -9.99985 -9.98249 -9.94387 -9.93538 -9.92807 -9.92749 -9.92188 -9.91781 -9.91683 -9.91347 -9.91188 -9.91185 -9.91049 -9.90452 -9.90415 -9.90132 -9.90096 -9.89740 -9.88973 -0.98401 -0.94247 -0.85840 -0.80321 -0.76810 -0.75467 -0.71216 -0.69220 -0.68896 -0.67214 -0.66558 -0.65875 -0.59792 -0.58109 -0.57558 -0.55561 -0.54928 -0.53900 -0.50705 -0.50295 -0.47835 -0.46699 -0.45710 -0.42879 -0.42246 -0.42072 -0.41196 -0.40453 -0.39807 -0.39007 -0.38041 -0.37768 -0.37266 -0.37052 -0.36862 -0.35066 -0.34635 -0.34037 -0.33480 -0.33139 -0.32594 -0.31585 -0.31072 -0.30846 -0.30408 -0.30093 -0.29958 -0.27866 -0.26017 -0.24157 -0.22503 -0.22091 -0.19863 -0.19251 -0.18793 -0.07972 -0.05320 -0.03820 -0.03210 -0.01833 -0.00658 0.02096 0.04670 0.08122 0.08858 0.09443 0.10086 0.10489 0.10953 0.11357 0.11977 0.12250 0.12755 0.13239 0.13351 0.14017 0.14399 0.14952 0.15885 0.16860 0.17011 0.17194 0.17730 0.18515 0.19140 0.20380 0.20994 0.21350 0.22164 0.22761 0.23540 0.23791 0.24097 0.24556 0.25610 0.25967 0.26627 0.27360 0.27601 0.28446 0.28573 0.28956 0.30154 0.30694 0.31143 0.31421 0.32407 0.32788 0.33900 0.34576 0.34998 0.35183 0.35581 0.36007 0.36603 0.37103 0.37204 0.37462 0.37925 0.38678 0.38982 0.39226 0.39757 0.40059 0.40655 0.41646 0.41788 0.41969 0.42831 0.43091 0.43798 0.44261 0.44519 0.45103 0.45189 0.47152 0.48359 0.48946 0.49024 0.51209 0.51460 0.53109 0.53272 0.55022 0.55578 0.56653 0.56966 0.59012 0.59421 0.61018 0.62030 0.62264 0.63020 0.63698 0.65522 0.66010 0.67089 0.68640 0.69185 0.70507 0.72599 0.73480 0.74723 0.76742 0.77161 0.79132 0.81957 0.83725 0.84213 0.87249 0.88628 0.90254 0.91313 0.92175 0.94219 0.94354 0.95194 0.95907 0.96842 0.97139 0.98865 1.00429 1.01651 1.02739 1.05328 1.05951 1.07906 1.10477 1.10934 1.11476 1.12592 1.13112 1.14628 1.16482 1.18591 1.19164 1.21134 1.22673 1.25159 1.27234 1.29313 1.32604 1.34388 1.36751 1.39531 1.45256 1.49052 1.55426 1.72280 1.76729 22.26300 22.33056 22.45765 22.52551 22.53707 22.56098 22.56538 22.56647 22.57946 22.61998 22.63430 22.64460 22.67348 22.68226 22.69966 22.74190 22.76035 22.77794 22.79215 31.54951 41.51759 41.57916 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 39 O O N C C C 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 -0.431373 -0.247151 -0.240797 0.135453 0.385165 0.095154 0.445592 -0.325423 -0.577925 0.478977 0.188348 -0.611035 -0.420259 -0.420628 -0.682026 -0.331238 -0.367251 -0.247016 -0.240425 -0.225561 -0.230018 -0.249954 0.216074 0.239645 0.264378 0.229257 0.245453 0.237710 0.222766 0.243778 0.217264 0.278054 0.229965 0.230348 0.228530 0.225832 0.223956 0.227679 0.358702 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 22 O O N C C C C C C C C C C C C C C C C C C C -0.072672 -0.247151 -0.240797 0.135453 0.385165 0.095154 0.445592 0.130296 -0.313547 0.478977 0.188348 -0.381778 -0.174806 -0.182918 0.001783 -0.053184 -0.137286 -0.016668 -0.011895 0.000271 -0.006063 -0.022274 0.00000 -6.68267967e-01 1.45338328e+00 9.32743771e-01 3.70785491e+02 1.19227827e+01 2.07579955e+02 -1.78521179e+01 -9.23896571e+00 1.21108182e+02 -7.5926 -4.7413 -0.0008 -0.0007 -0.0004 2.8852 19.1814 22.3532 36.3817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7655 22.2971 36.3571 52.9920 71.5947 93.5288 124.2268 137.5271 163.4310 178.4657 204.8347 231.5141 264.8784 283.1520 297.0271 312.8545 353.1478 377.4201 394.5120 403.7282 416.0335 437.1682 453.9796 474.1365 501.8593 518.0497 535.3592 569.1493 581.4307 613.8994 620.2450 653.5679 685.6342 692.4168 710.1125 743.7968 754.9470 764.5083 768.7930 773.1510 789.5347 829.1102 834.2021 840.6746 879.9958 901.6364 904.8093 920.7045 951.4287 963.4613 964.4307 985.7708 988.8087 989.8776 1014.9521 1023.6079 1030.5802 1079.1776 1086.7512 1110.5104 1115.3178 1132.5631 1164.4204 1172.4269 1174.2031 1189.4271 1190.6561 1220.9000 1244.9098 1264.1939 1274.5836 1287.0678 1318.4848 1327.8822 1345.7933 1370.0123 1382.6644 1389.7676 1407.0639 1428.7043 1438.6382 1441.1353 1466.0229 1466.8980 1478.4255 1484.6004 1490.5023 1520.3722 1552.1549 1579.3865 1591.9193 1603.3073 1610.8387 1639.2980 2988.8201 3013.1054 3082.8701 3085.2059 3106.7077 3107.7773 3120.8207 3125.8533 3127.4432 3136.4496 3141.1941 3144.0350 3151.6468 3163.5365 3164.7008 3200.9799 3578.1931 3.9285 6.2369 4.4907 4.0369 3.3865 4.0274 5.4929 4.4236 5.1521 3.6117 1.5198 3.1444 4.0545 4.1123 3.3894 4.0773 3.7273 1.1864 3.6253 2.9380 4.4856 4.9639 4.4051 2.5486 5.4300 4.1832 4.3677 4.7316 4.5634 6.2833 6.7162 4.5094 4.7064 2.0227 6.2078 5.0797 1.3506 2.4536 1.9963 2.1954 1.7899 1.5266 1.4538 2.1049 1.6026 5.0304 1.4389 1.7053 2.2556 1.3835 1.4180 1.6142 3.2321 1.3402 3.9070 2.2990 2.1901 2.2303 1.8073 2.1857 1.8979 1.5939 1.8071 1.0528 1.1031 1.3048 1.1601 2.8192 1.9377 1.5568 2.0144 2.3257 1.4145 1.8086 1.6203 2.0195 6.8306 1.2149 5.4896 5.5147 2.7261 2.5287 1.6662 1.3431 1.0978 2.1613 1.0819 3.9176 10.1503 7.3583 6.4858 6.1768 6.2223 7.0544 1.0358 1.0672 1.0964 1.0992 1.0992 1.0912 1.0861 1.0847 1.0887 1.0893 1.0920 1.0948 1.0939 1.1004 1.0999 1.0948 1.0660 0.0008 0.0018 0.0035 0.0067 0.0102 0.0208 0.0499 0.0493 0.0811 0.0678 0.0376 0.0993 0.1676 0.1943 0.1762 0.2351 0.2739 0.0996 0.3324 0.2822 0.4574 0.5589 0.5349 0.3376 0.8058 0.6615 0.7376 0.9031 0.9089 1.3952 1.5223 1.1349 1.3035 0.5714 1.8444 1.6558 0.4536 0.8449 0.6952 0.7732 0.6574 0.6183 0.5961 0.8765 0.7312 2.4094 0.6941 0.8517 1.2030 0.7566 0.7771 0.9242 1.8619 0.7737 2.3713 1.4193 1.3705 1.5304 1.2576 1.5882 1.3910 1.2046 1.4436 0.8526 0.8961 1.0876 0.9690 2.4759 1.7694 1.4659 1.9281 2.2699 1.4488 1.8790 1.7290 2.2332 7.6938 1.3826 6.4035 6.6321 3.3242 3.0942 2.1099 1.7027 1.4138 2.8066 1.4162 5.3354 14.4078 10.8144 9.6840 9.3550 9.5127 11.1693 5.4515 5.7087 6.1392 6.1645 6.2505 6.2097 6.2325 6.2444 6.2738 6.3137 6.3486 6.3763 6.4017 6.4883 6.4902 6.6093 8.0414 0.3375 1.5721 0.3607 1.4435 1.2222 1.0849 0.8069 0.1883 0.4370 1.5618 0.4225 3.0180 3.4889 3.1455 0.9207 4.5374 9.8400 107.1252 1.7587 1.0339 2.0870 1.8030 5.0295 35.0622 17.1886 2.2938 8.2742 13.8990 3.5260 1.0384 4.2477 8.2790 6.7610 46.5924 15.2305 10.8674 27.1926 53.8654 16.0192 10.5171 33.9096 2.5865 27.4015 8.4689 31.9210 0.0609 2.5643 11.7302 9.1334 1.0926 8.9496 0.0176 0.4191 0.0130 11.4267 3.0419 23.2984 37.6501 0.4957 101.0597 114.3771 71.7753 13.8539 0.3719 5.8975 6.6287 1.0922 42.7648 126.3470 76.4909 2.3457 3.0958 17.8384 13.4085 199.8114 145.3652 7.6608 21.6816 8.4810 2.8009 50.0613 24.4429 11.3033 7.1859 14.1810 98.4703 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