Gaussian 09 GINC-KIMIK2024 CBGUSER 000232150 EM64L-G09RevD.01 20-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 266.18679999999983 0 1 AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12596.inp" -scrdir="/scratch/" chk=000232150.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 000232150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 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 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 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 0 2 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 11 8 11 6 8 28 6 7 22 23 24 25 26 27 9 12 13 11 14 15 16 29 17 30 19 31 20 32 18 33 18 34 35 21 36 21 37 38 1.4632 1.3848 1.2202 1.2094 1.4818 1.3972 1.0222 1.5352 1.5237 1.1096 1.113 1.1132 1.1191 1.1057 1.1048 1.5005 1.4009 1.4004 1.4809 1.4047 1.403 1.3978 1.0913 1.3979 1.0898 1.3963 1.0937 1.3966 1.0923 1.3989 1.0889 1.3991 1.0885 1.0891 1.3993 1.0894 1.3996 1.0891 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 6 6 6 7 7 22 4 4 4 5 5 24 1 1 1 5 5 26 2 2 4 8 8 12 11 11 14 1 1 3 9 9 16 9 9 17 10 10 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 28 28 7 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 4 9 9 12 13 13 14 15 15 3 10 10 16 29 29 17 30 30 19 31 31 20 32 32 18 33 33 18 34 34 17 35 35 21 36 36 21 37 37 20 38 38 117.5526 120.6969 115.4752 121.1836 113.5679 109.2397 110.0412 109.3208 109.4183 104.8889 111.7225 108.2204 109.1911 110.7615 109.9658 106.8355 110.3192 108.5515 100.9413 111.9751 113.6385 110.7847 121.5179 123.9862 114.4688 118.6241 120.9066 120.4495 117.9565 121.7108 120.3327 120.9616 110.429 128.6094 119.637 119.9105 120.4495 119.6335 120.1907 120.1716 119.667 119.6121 120.7209 119.6587 119.7782 120.5626 120.0632 119.8535 120.0822 120.0729 119.9002 120.026 120.1393 119.9204 119.9392 120.0145 119.899 120.0865 120.0469 119.9274 120.0256 120.2796 119.8578 119.8626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 8 8 8 28 28 28 6 6 28 28 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 2 2 4 4 8 8 13 13 8 8 12 12 14 14 15 15 11 11 15 15 11 11 14 14 9 9 29 29 9 9 30 30 10 10 31 31 10 10 32 32 12 12 33 33 13 13 34 34 14 14 36 36 15 15 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 11 11 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 5 26 27 3 10 5 24 25 5 24 25 2 9 2 9 4 24 25 4 24 25 4 24 25 1 26 27 1 26 27 1 26 27 12 13 12 13 16 29 16 29 17 30 17 30 1 3 1 3 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 21 36 21 36 21 37 21 37 17 35 17 35 16 35 16 35 20 38 20 38 19 38 19 38 80.5054 -42.5311 -159.0257 2.4938 -177.4833 -114.1902 123.6106 7.6706 47.5902 -74.6089 169.4511 -7.585 174.2367 -168.3204 13.5013 -67.6233 53.1059 170.9631 170.0622 -69.2086 48.6486 55.4167 176.1459 -65.9969 68.7195 -170.265 -43.8006 -169.0108 -47.9954 78.469 -54.6617 66.3537 -167.1819 55.5466 -122.8407 -126.3264 55.2864 -179.2108 0.1579 -0.8159 178.5528 178.9172 -0.3316 0.5593 -178.6894 173.4784 -6.4966 -6.4828 173.5423 -179.7188 0.3228 0.243 -179.7154 179.718 -0.5261 -0.2423 179.5136 0.4837 -179.9035 -178.8815 0.7313 0.0296 -179.6141 179.2785 -0.3652 -0.0576 179.9397 179.9003 -0.1024 0.0564 -179.8455 -179.6975 0.4006 0.1 179.7345 -179.5119 0.1226 -0.3585 -179.9928 179.2848 -0.3496 -0.1276 179.9065 179.8752 -0.0908 0.1283 -179.9058 -179.9699 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11656 LenP2D= 37436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.47D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00241 0.00297 0.00531 0.00740 0.00835 0.01179 0.01656 0.01738 0.01893 0.01965 0.02046 0.02076 0.02094 0.02095 0.02098 0.02101 0.02105 0.02107 0.02110 0.02111 0.02116 0.02119 0.02123 0.02128 0.02176 0.02844 0.03527 0.03786 0.04733 0.04810 0.05156 0.05477 0.05869 0.06196 0.08698 0.09452 0.11742 0.12547 0.13196 0.13944 0.15351 0.15501 0.15781 0.15974 0.15996 0.15999 0.16000 0.16003 0.16004 0.16023 0.16109 0.21549 0.21907 0.21984 0.21999 0.22003 0.22267 0.22574 0.23446 0.23577 0.24111 0.24468 0.24820 0.25258 0.25418 0.28592 0.28785 0.29506 0.30370 0.31783 0.32327 0.32390 0.32718 0.33116 0.33164 0.33796 0.34374 0.34394 0.34544 0.34596 0.34665 0.34782 0.34887 0.34921 0.34933 0.34954 0.35007 0.35290 0.38434 0.41419 0.41649 0.41772 0.42028 0.44288 0.45053 0.45339 0.45476 0.45583 0.45806 0.45991 0.46078 0.46776 0.47926 0.50318 0.66312 0.84209 0.97814 RFO step: Lambda=-9.72359344D-10. 1 2 0.00047122 0.00000014 0.00000006 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 R39 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 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 2.83736 2.66398 2.40930 2.36997 2.78079 2.61485 1.93218 2.91251 2.90379 2.09432 2.08926 2.10053 2.08631 2.08490 2.08492 2.85393 2.68043 2.68237 2.81739 2.68367 2.68298 2.66494 2.06914 2.66897 2.07146 2.66341 2.06916 2.66649 2.06681 2.67498 2.07044 2.67228 2.07099 2.07087 2.67571 2.06942 2.67464 2.06967 2.07063 2.02539 2.11547 2.04324 2.11914 2.00449 1.88283 1.93030 1.86598 1.91038 1.86336 1.95750 1.92362 1.87416 1.91408 1.93570 1.85580 1.94566 1.88351 1.81268 1.93633 1.95163 1.92944 2.12265 2.12226 2.03824 2.04616 2.15743 2.07946 2.05456 2.13545 2.09313 2.13837 1.95716 2.18766 2.10327 2.05737 2.12251 2.10039 2.11279 2.06941 2.09459 2.07103 2.11757 2.09146 2.08703 2.10457 2.09614 2.09227 2.09477 2.09745 2.08677 2.09890 2.08950 2.09753 2.09610 2.09463 2.09305 2.09550 2.09683 2.09016 2.09619 2.09572 2.09380 2.09366 1.65956 -0.47092 -2.51941 -0.04766 3.09158 -2.68288 1.46237 -0.55205 0.56810 -1.56983 2.69893 -0.01326 3.13719 3.01417 -0.11856 -1.14445 0.99888 3.04337 3.06016 -1.07970 0.96478 1.02822 -3.11163 -1.06715 1.19936 -2.98413 -0.82126 -2.99587 -0.89617 1.26670 -0.98377 1.11593 -3.00439 -0.29550 2.82861 2.83723 -0.32184 -3.14045 0.00988 0.01782 -3.11504 -3.13907 -0.03501 -0.01527 3.08879 3.01569 -0.12833 -0.13589 3.00328 3.13871 -0.00108 0.00685 -3.13294 -3.13700 -0.01241 -0.00560 3.11899 -0.00701 3.13759 3.12552 -0.01306 0.00195 3.13173 -3.10303 0.02674 -0.00323 3.13983 3.13651 -0.00362 0.00076 3.13735 -3.12366 0.01293 -0.00651 -3.13738 3.13207 0.00119 0.00902 3.13991 -3.12067 0.01021 -0.00163 -3.13848 3.13850 0.00164 0.00287 3.13972 -3.13370 0.00315 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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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 -0.00036 -0.00039 -0.00039 0.00004 0.00004 0.00054 0.00055 0.00055 0.00039 0.00040 0.00039 -0.00011 -0.00007 0.00006 0.00010 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00010 -0.00015 -0.00015 -0.00020 -0.00005 -0.00004 -0.00001 0.00001 0.00006 0.00007 0.00001 0.00002 -0.00012 -0.00011 -0.00012 -0.00011 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 2.83737 2.66395 2.40929 2.36997 2.78078 2.61486 1.93218 2.91253 2.90379 2.09432 2.08926 2.10053 2.08631 2.08490 2.08492 2.85393 2.68043 2.68236 2.81739 2.68366 2.68298 2.66494 2.06914 2.66897 2.07147 2.66340 2.06916 2.66649 2.06681 2.67499 2.07044 2.67227 2.07099 2.07086 2.67571 2.06942 2.67464 2.06967 2.07062 2.02538 2.11549 2.04326 2.11911 2.00446 1.88283 1.93030 1.86599 1.91040 1.86336 1.95752 1.92362 1.87413 1.91406 1.93571 1.85582 1.94567 1.88351 1.81265 1.93635 1.95162 1.92945 2.12267 2.12226 2.03823 2.04616 2.15742 2.07947 2.05457 2.13544 2.09313 2.13838 1.95715 2.18765 2.10327 2.05737 2.12251 2.10038 2.11280 2.06941 2.09458 2.07103 2.11756 2.09146 2.08703 2.10457 2.09614 2.09227 2.09477 2.09746 2.08677 2.09890 2.08951 2.09753 2.09610 2.09464 2.09304 2.09550 2.09682 2.09016 2.09619 2.09572 2.09380 2.09366 1.65920 -0.47132 -2.51979 -0.04763 3.09163 -2.68234 1.46293 -0.55150 0.56849 -1.56943 2.69932 -0.01337 3.13712 3.01422 -0.11846 -1.14447 0.99886 3.04336 3.06014 -1.07971 0.96479 1.02821 -3.11164 -1.06714 1.19936 -2.98411 -0.82122 -2.99587 -0.89616 1.26673 -0.98376 1.11595 -3.00435 -0.29561 2.82846 2.83708 -0.32204 -3.14050 0.00984 0.01781 -3.11504 -3.13901 -0.03494 -0.01526 3.08881 3.01557 -0.12844 -0.13601 3.00317 3.13872 -0.00108 0.00686 -3.13294 -3.13698 -0.01238 -0.00558 3.11902 -0.00701 3.13759 3.12550 -0.01308 0.00195 3.13172 -3.10305 0.02672 -0.00325 3.13982 3.13650 -0.00362 0.00072 3.13733 -3.12370 0.01290 -0.00650 -3.13737 3.13207 0.00120 0.00902 3.13990 -3.12067 0.01021 -0.00162 -3.13846 3.13849 0.00165 0.00289 3.13973 -3.13370 0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001802 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.037845e-09 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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 11 8 11 6 8 28 6 7 22 23 24 25 26 27 9 12 13 11 14 15 16 29 17 30 19 31 20 32 18 33 18 34 35 21 36 21 37 38 1.5015 1.4097 1.2749 1.2541 1.4715 1.3837 1.0225 1.5412 1.5366 1.1083 1.1056 1.1116 1.104 1.1033 1.1033 1.5102 1.4184 1.4194 1.4909 1.4201 1.4198 1.4102 1.0949 1.4124 1.0962 1.4094 1.095 1.411 1.0937 1.4155 1.0956 1.4141 1.0959 1.0959 1.4159 1.0951 1.4154 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 8 6 6 6 7 7 22 4 4 4 5 5 24 1 1 1 5 5 26 2 2 4 8 8 12 11 11 14 1 1 3 9 9 16 9 9 17 10 10 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 28 28 7 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 4 9 9 12 13 13 14 15 15 3 10 10 16 29 29 17 30 30 19 31 31 20 32 32 18 33 33 18 34 34 17 35 35 21 36 36 21 37 37 20 38 38 116.0466 121.2075 117.0688 121.4175 114.8487 107.878 110.5978 106.9129 109.4565 106.7625 112.1567 110.2151 107.3815 109.6685 110.9075 106.3295 111.4781 107.9173 103.8587 110.9437 111.8202 110.549 121.6186 121.5965 116.7828 117.2366 123.6117 119.1442 117.7179 122.3522 119.9275 122.5194 112.137 125.3435 120.5084 117.8785 121.6111 120.3435 121.0541 118.5685 120.011 118.6613 121.3276 119.8316 119.5778 120.5833 120.1002 119.8781 120.0215 120.1753 119.5634 120.2579 119.7198 120.1798 120.0976 120.0137 119.9227 120.0635 120.1392 119.7575 120.1027 120.0758 119.966 119.9577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 8 8 8 28 28 28 6 6 28 28 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 2 2 4 4 8 8 13 13 8 8 12 12 14 14 15 15 11 11 15 15 11 11 14 14 9 9 29 29 9 9 30 30 10 10 31 31 10 10 32 32 12 12 33 33 13 13 34 34 14 14 36 36 15 15 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 11 11 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 5 26 27 3 10 5 24 25 5 24 25 2 9 2 9 4 24 25 4 24 25 4 24 25 1 26 27 1 26 27 1 26 27 12 13 12 13 16 29 16 29 17 30 17 30 1 3 1 3 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 21 36 21 36 21 37 21 37 17 35 17 35 16 35 16 35 20 38 20 38 19 38 19 95.0858 -26.9819 -144.3514 -2.7309 177.1348 -153.7178 83.7878 -31.6301 32.5498 -89.9446 154.6375 -0.7599 179.7478 172.6991 -6.7932 -65.5721 57.2318 174.372 175.334 -61.8622 55.278 58.9129 -178.2833 -61.1431 68.7181 -170.9782 -47.0547 -171.6505 -51.3468 72.5766 -56.3658 63.9379 -172.1386 -16.931 162.0674 162.5615 -18.4402 -179.9343 0.566 1.0208 -178.4789 -179.8554 -2.0057 -0.8751 176.9746 172.7862 -7.3526 -7.7857 172.0755 179.8348 -0.0618 0.3923 -179.5043 -179.7369 -0.7111 -0.321 178.7047 -0.4017 179.7709 179.079 -0.7484 0.1117 179.4347 -177.7908 1.5321 -0.185 179.899 179.7088 -0.2072 0.0435 179.7568 -178.9723 0.741 -0.3729 -179.7589 179.4542 0.0682 0.5169 179.9034 -178.8013 0.5852 -0.0932 -179.8217 179.8227 0.0942 0.1643 179.8928 -179.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.03627 1.11831 0.12277 0.24458 0.39036 1.17426 0.81423 0.72599 0.61410 0.92407 0.85475 0.89886 0.20330 0.03018 0.15267 1.17431 0.81429 0.72930 0.63973 0.76242 0.93065 0.93948 0.05531 0.12921 0.19720 1.17442 0.81413 0.75058 0.61208 0.69715 0.92823 0.96240 0.07897 0.11945 0.17981 1.17446 0.81396 0.79114 0.25019 0.91833 0.82412 0.78005 0.10442 0.09836 0.13894 1.17432 0.81390 0.75760 0.42087 0.90469 0.78735 0.93150 -0.07327 0.20320 -0.22369 1.17430 0.81387 0.75457 0.44968 0.88376 0.82793 0.92208 -0.04366 0.16634 -0.17576 1.17452 0.81380 0.80615 0.19525 0.92349 0.76213 0.80641 0.07974 0.13942 0.10890 1.17437 0.81399 0.75422 0.55272 0.91994 0.76029 0.94274 0.07277 0.21927 0.17695 1.17436 0.81403 0.75267 0.53817 0.92594 0.76969 0.93351 0.10720 0.23684 0.15200 1.17438 0.81399 0.75524 0.55359 0.92295 0.77003 0.92568 0.07097 0.19323 0.17698 1.17437 0.81397 0.75580 0.54899 0.92721 0.77932 0.91451 0.05353 0.21326 0.14034 1.17439 0.81413 0.75708 0.50574 0.92080 0.76228 0.93765 0.03237 0.23460 0.07953 1.17439 0.81413 0.75649 0.50089 0.91851 0.76385 0.93915 0.00706 0.23163 0.11463 1.17440 0.81415 0.75731 0.51256 0.93690 0.76265 0.91854 0.15549 0.23503 -0.03433 1.17438 0.81413 0.75655 0.51287 0.91880 0.79028 0.91434 0.02612 0.22412 0.08818 1.17438 0.81410 0.75683 0.50857 0.91606 0.78558 0.92143 0.01445 0.18926 0.13396 1.17441 0.81412 0.76039 0.51422 0.93713 0.77392 0.89987 0.15900 0.19197 -0.00204 0.50829 0.27651 0.50544 0.23347 0.51251 0.28017 0.50072 0.23993 0.51037 0.24729 0.51504 0.26897 0.48894 0.16266 0.51550 0.22692 0.51793 0.22456 0.51201 0.21960 0.51361 0.22628 0.51899 0.24876 0.51971 0.24914 0.51921 0.25008 0.51802 0.24425 0.51815 0.24965 0.51801 0.24657 -1.5480 3.1166 -2.7752 4.4510 -101.5863 -144.0093 -115.5774 -5.0710 -6.3570 4.1601 18.8047 -23.6183 4.8136 -5.0710 -6.3570 4.1601 -3.7600 97.2877 14.2711 -34.0945 9.9208 -12.9689 -26.0610 4.0626 -6.7077 -6.1866 -3323.4749 -3821.8418 -704.8044 -87.0812 -53.2519 -24.6242 74.7264 -28.0239 -27.1026 -1201.3606 -718.9614 -690.6742 -33.1213 -68.8120 -12.7427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268581 0.000000 2.336883 6.904130 0.000000 2.949192 2.321627 4.701441 0.000000 2.510999 4.259765 3.474859 2.500299 0.000000 3.156672 2.819933 4.698286 1.471529 1.541235 0.000000 1.501465 5.247531 2.759245 3.122190 1.536617 2.593649 0.000000 4.241472 1.274947 5.938067 1.383721 3.760204 2.487998 4.503382 0.000000 4.731971 2.433916 6.375623 2.465526 4.917257 3.845218 5.399416 1.510236 0.000000 2.407082 6.710719 2.441081 4.538425 4.613097 5.218378 3.790682 5.500649 5.372319 0.000000 1.409718 6.233295 1.254133 3.953622 3.341989 4.242908 2.469928 5.152466 5.440090 1.490897 0.000000 6.104618 2.853691 7.791534 3.719355 6.196466 4.972192 6.732285 2.500704 1.418423 6.681004 6.838991 0.000000 4.309934 3.715455 5.729647 2.945557 5.112522 4.407949 5.315147 2.582440 1.419449 4.339253 4.726685 2.447004 0.000000 3.706671 7.785682 2.890092 5.713426 5.674539 6.392808 4.956786 6.587356 6.338319 1.420135 2.491812 7.599399 5.170758 0.000000 2.789076 6.484782 3.711190 4.451100 5.132086 5.375444 4.285002 5.223763 4.847351 1.419772 2.550284 6.022063 3.755777 2.458533 0.000000 6.938984 4.257988 8.533365 4.904112 7.371749 6.252060 7.767606 3.811275 2.455936 7.094560 7.521832 1.410226 2.825824 7.868606 6.292884 0.000000 5.429318 4.878453 6.704585 4.348004 6.488753 5.814993 6.579343 3.866307 2.456651 4.953137 5.671028 2.823867 1.412356 5.558879 4.177365 2.447080 0.000000 6.654694 5.099959 8.061075 5.160196 7.500507 6.609898 7.704808 4.348914 2.840237 6.347693 7.021469 2.448422 2.449948 6.964170 5.494574 1.415541 1.414107 0.000000 4.854971 8.544990 4.297503 6.614275 6.928565 7.482279 6.215134 7.307072 6.781345 2.450603 3.794338 7.896394 5.460908 1.409414 2.833436 7.915208 5.487625 6.820895 0.000000 4.198415 7.383377 4.886567 5.564081 6.493845 6.637383 5.695705 6.110545 5.418249 2.449480 3.832947 6.397508 4.150251 2.830227 1.411043 6.355702 4.086012 5.316019 2.452898 0.000000 5.052224 8.365008 5.122630 6.550967 7.280623 7.589049 6.525428 7.097263 6.369934 2.827979 4.318035 7.344143 5.005941 2.446986 2.449450 7.202675 4.795670 6.032334 1.415925 1.415357 0.000000 3.436614 4.842480 4.094044 3.430972 1.108268 2.156943 2.140164 4.580032 5.861807 5.568482 4.197794 7.070199 6.171088 6.573259 6.155828 8.309626 7.560983 8.527225 7.880167 7.537406 8.301944 0.000000 2.729581 4.471456 3.061765 2.765491 1.105591 2.190131 2.171470 3.911469 4.924727 4.349452 3.122602 6.244778 4.967250 5.205125 5.071975 7.348239 6.299609 7.375963 6.473401 6.368180 6.974912 1.776894 0.000000 3.545453 3.141410 5.336133 2.128697 2.182700 1.111552 2.831800 2.973160 4.316310 5.785187 4.815453 5.300408 4.986130 7.062353 5.784024 6.596100 6.348368 7.047427 8.129301 7.050992 8.125553 2.500892 3.105156 0.000000 4.160914 2.467387 5.435490 2.086845 2.192880 1.104028 3.539969 2.594061 4.064529 6.083339 5.111354 5.030212 4.828838 7.159108 6.297022 6.378009 6.221653 6.888425 8.242019 7.508482 8.396990 2.472771 2.550730 1.773273 0.000000 2.119170 6.253125 2.346059 4.150075 2.188701 3.537445 1.103283 5.530065 6.401602 3.973402 2.527353 7.762654 6.210276 4.940046 4.725618 8.766414 7.428672 8.623474 6.279592 6.113271 6.777691 2.428783 2.547770 3.796735 4.358920 0.000000 2.065244 5.355692 3.706225 3.376991 2.199715 2.789964 1.103292 4.685744 5.610888 4.408593 3.262431 6.846539 5.652519 5.683571 4.621646 7.900967 6.894421 7.924369 6.852836 6.004140 6.989641 2.583003 3.100044 2.580208 3.799901 1.813563 0.000000 2.168484 3.240709 4.051218 1.022468 2.648817 2.140139 2.783330 2.105973 2.643553 3.579180 3.135741 4.007143 2.623374 4.809999 3.434559 4.989910 3.966896 4.976985 5.685119 4.584133 5.591632 3.710889 2.845117 2.702173 2.968211 3.782357 3.096148 0.000000 6.654908 2.488922 8.407449 3.992084 6.392399 5.018618 7.074171 2.648298 2.159459 7.514328 7.509739 1.094941 3.427243 8.494910 6.906336 2.192334 3.918362 3.451211 8.883916 7.384405 8.372856 7.144755 6.527207 5.232406 4.905901 8.129614 7.112715 4.501560 0.000000 3.406446 4.073671 4.656270 2.681035 4.440677 4.043754 4.514533 2.839112 2.195837 3.307515 3.668379 3.449550 1.096172 4.159994 2.932315 3.921189 2.162650 3.432461 4.608310 3.543061 4.342411 5.535596 4.208889 4.720558 4.593315 5.318533 4.980828 2.086833 4.341383 0.000000 4.042292 8.186582 2.550655 6.112990 5.689080 6.606386 5.055482 7.058469 6.965166 2.169640 2.663065 8.271460 5.884842 1.094952 3.441402 8.629032 6.377580 7.785182 2.188634 3.924932 3.448378 6.474387 5.094601 7.341650 7.298396 4.839487 5.902989 5.297433 9.115763 4.833120 0.000000 2.436017 5.875938 4.021604 3.863143 4.715554 4.769732 3.841947 4.649523 4.388609 2.178281 2.774658 5.540022 3.531185 3.446637 1.093708 5.936022 4.126596 5.329513 3.926998 2.181202 3.444113 5.726040 4.874024 5.015460 5.750847 4.462546 3.960825 2.865019 6.336506 2.847925 4.337483 0.000000 7.994892 4.907425 9.623698 5.856461 8.340171 7.140806 8.778985 4.675000 3.446640 8.176566 8.611187 2.174517 3.921443 8.936487 7.335128 1.095628 3.440790 2.180842 8.927104 7.328384 8.160950 9.237497 8.345013 7.417940 7.188913 9.797273 8.862464 6.014936 2.530025 5.016713 9.705739 6.955896 0.000000 5.542733 5.841528 6.560561 5.012890 6.910682 6.448291 6.837229 4.752069 3.445916 4.581953 5.543567 3.919678 2.173280 4.971625 3.802057 3.442827 1.095921 2.182328 4.675132 3.408298 3.910360 8.009671 6.643469 7.021948 6.937085 7.579487 7.216120 4.458714 5.014021 2.477417 5.840220 4.006718 4.350231 0.000000 7.552713 6.170362 8.869993 6.234486 8.540815 7.691298 8.679391 5.444610 3.936091 7.000925 7.823915 3.441816 3.442795 7.484576 6.089665 2.182728 2.180556 1.095855 7.144159 5.669882 6.251588 9.582401 8.387357 8.121290 7.981016 9.568456 8.898923 5.995308 4.361508 4.333393 8.341549 6.020334 2.514613 2.515897 0.000000 5.829857 9.450373 4.959927 7.570974 7.791300 8.413008 7.125954 8.234283 7.680771 3.443089 4.664841 8.760732 6.340908 2.173823 3.928526 8.710294 6.270200 7.559353 1.095092 3.445194 2.181196 8.705199 7.244721 9.111495 9.120855 7.096658 7.821240 6.675987 9.762711 5.516642 2.525019 5.022074 9.695801 5.387158 7.793271 0.000000 4.841583 7.518519 5.847213 5.886774 7.096497 7.045080 6.308672 6.273604 5.434547 3.441430 4.720055 6.228460 4.230237 3.925435 2.173619 6.036890 3.943450 4.979263 3.445663 1.095223 2.181213 8.149215 7.078126 7.348093 7.919545 6.833295 6.465821 4.952669 7.217341 3.880200 5.020116 2.511150 6.926067 3.300093 5.222657 4.350615 0.000000 6.121146 9.162156 6.196773 7.474407 8.342821 8.582619 7.603321 7.903885 7.030102 3.923705 5.413676 7.864424 5.637374 3.439024 3.441149 7.535728 5.168253 6.259801 2.180673 2.180073 1.095728 9.376279 8.029568 9.107140 9.369985 7.868677 8.034291 6.536046 8.927452 5.121465 4.356181 4.349309 8.415062 4.169838 6.288395 2.511823 2.511833 0.000000 0.3467400 0.2371882 0.1484382 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11333 LenP2D= 35916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.04D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.855023348337 -936.780434707677 0.074588640660 -937.070119642295 -0.289684934618 -937.145403639728 -0.075283997433 -937.231750446097 -0.086346806369 -937.236407734054 -0.004657287957 -937.236824444377 -0.000416710322 -937.236975719689 -0.000151275312 -937.236991183909 -0.000015464219 -937.236940604444 0.000050579465 -937.236940605965 -0.000000001522 -937.236941033381 -0.000000427416 -937.236941185790 -0.000000152409 -937.236941212526 -0.000000026736 -937.236941216377 -0.000000003851 -937.236941216457 -0.000000000080 -937.236941216460 -0.000000000003 -937.236941216445 0.000000000015 -937.236941216 18 9.335400675976e+02 -5.453461645850e+03 1.948808655158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09017097e-01 1.22618305e+00 -1.09185227e+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 8 8 8 7 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 -0.010905480 -0.004933564 -0.018924689 0.020766190 -0.054090465 0.041731948 0.031037092 0.021656256 0.058548719 0.006351894 -0.002598269 0.003619046 0.005962030 -0.003104530 0.009470571 -0.000693857 -0.009401136 -0.002946541 0.008609433 0.005084918 -0.003874851 -0.012367596 0.047369116 -0.040653497 0.011858765 -0.000458537 0.002398318 0.007508216 0.001059951 0.005935831 -0.029121369 -0.012263748 -0.042034720 0.000560531 -0.002022573 0.008803729 0.003457836 0.001415399 -0.007605328 0.003025560 0.003316441 0.009182757 0.002912405 -0.005001829 -0.009555738 -0.004138209 0.000845635 0.009101067 -0.004650330 0.000299994 -0.008538133 -0.010744501 0.002341055 -0.001605342 -0.004049114 0.004375423 0.008501413 -0.003243919 -0.002072946 -0.008478867 -0.011303035 0.002439110 -0.002020940 0.000058514 0.000496699 -0.003322325 0.001325965 -0.000653848 -0.004447923 0.001491773 0.001259974 0.002573794 -0.007639083 0.007241566 -0.004699879 0.001164656 -0.001595284 -0.000283429 0.006989417 -0.002378103 0.002742967 -0.003628450 -0.000418192 -0.000137086 0.001897490 -0.000508089 0.001871521 0.002650766 -0.000674624 -0.003016013 0.001640729 -0.000311447 0.000347276 0.000482647 0.000137499 -0.000380327 -0.002557483 0.000888446 0.003704317 -0.002421954 -0.000011348 -0.004496992 -0.004624795 0.000891677 -0.000358953 -0.002219299 0.001630221 0.002889997 -0.001811700 -0.000997659 -0.003534211 -0.003631735 0.000746810 -0.000507487 0.058548719 0.013030158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.255424855367 -937.255513461545 -0.000088606178 -937.255513271976 0.000000189569 -937.255513754312 -0.000000482336 -937.255513937873 -0.000000183561 -937.255513964688 -0.000000026816 -937.255513965315 -0.000000000627 -937.255513965442 -0.000000000127 -937.255513965501 -0.000000000059 -937.255513965478 0.000000000023 -937.255513965 10 9.325878682299e+02 -5.324777493570e+03 1.884857159330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821417 -18.773743 -18.721557 -14.017707 -10.043629 -9.992582 -9.968633 -9.943442 -9.935565 -9.932885 -9.931917 -9.929904 -9.929398 -9.928905 -9.919683 -9.917581 -9.914698 -9.913377 -9.912392 -9.910142 -9.906237 -1.018479 -0.943071 -0.934382 -0.836728 -0.802103 -0.780759 -0.734632 -0.711332 -0.698435 -0.689753 -0.679073 -0.647479 -0.601266 -0.576156 -0.566750 -0.554648 -0.545285 -0.530399 -0.515493 -0.495597 -0.481935 -0.455682 -0.450241 -0.431180 -0.427566 -0.424357 -0.415259 -0.407559 -0.403853 -0.400163 -0.395977 -0.392942 -0.387497 -0.376754 -0.363715 -0.356372 -0.348330 -0.342023 -0.336540 -0.331212 -0.327956 -0.323255 -0.314047 -0.308447 -0.305798 -0.301153 -0.269899 -0.251569 -0.250038 -0.244239 -0.231963 -0.227890 -0.210229 -0.193907 -0.101280 -0.067381 -0.060563 -0.041684 -0.012242 0.015558 0.031859 0.070549 0.080149 0.085833 0.088655 0.095591 0.101420 0.105711 0.114449 0.117693 0.122022 0.124298 0.127551 0.134635 0.136911 0.141991 0.146527 0.155394 0.156955 0.170990 0.174719 0.181551 0.191829 0.196975 0.201446 0.209990 0.213418 0.220032 0.223500 0.233264 0.245276 0.251591 0.254135 0.257138 0.261619 0.263617 0.268963 0.274776 0.278657 0.288801 0.295673 0.302722 0.306910 0.310476 0.321461 0.327039 0.337363 0.340572 0.343644 0.347564 0.351122 0.356871 0.361885 0.363012 0.369984 0.375701 0.378673 0.386212 0.391181 0.396798 0.401743 0.404239 0.409690 0.416364 0.416910 0.423796 0.427450 0.441671 0.447781 0.454975 0.458131 0.468429 0.472087 0.477204 0.487248 0.503022 0.514669 0.522159 0.531007 0.538595 0.565067 0.580347 0.584317 0.595882 0.601715 0.616148 0.624906 0.626999 0.650471 0.662671 0.670309 0.681892 0.695294 0.711987 0.717008 0.734722 0.754342 0.762991 0.789479 0.818583 0.836407 0.853714 0.868703 0.884543 0.894247 0.898437 0.916728 0.929438 0.934579 0.945642 0.950379 0.954398 0.972319 0.983246 0.995224 1.010895 1.032417 1.041464 1.059858 1.091888 1.102877 1.103587 1.111815 1.132238 1.144796 1.150369 1.173235 1.177163 1.212585 1.232461 1.261796 1.276888 1.286150 1.316759 1.356775 1.374777 1.455957 1.487085 1.505682 1.675058 1.704427 1.749221 22.254415 22.283506 22.465731 22.471666 22.506798 22.534095 22.559053 22.568952 22.572931 22.596508 22.638301 22.643527 22.662418 22.666539 22.683833 22.753296 22.780509 31.512909 41.498327 41.545618 41.573299 29.116040 29.116928 29.117887 22.045133 15.956254 15.957037 15.958926 15.953750 15.958829 15.956157 15.954488 15.954511 15.955730 15.955838 15.953876 15.956934 15.954291 15.956112 15.955684 15.955854 15.954514 2.479888 2.796141 2.433060 2.101152 1.510639 1.504526 1.561375 1.629528 1.621598 1.639772 1.618609 1.670540 1.655930 1.560187 1.524077 1.508337 1.500518 1.506771 1.476509 1.335233 1.207164 1.270157 1.395669 1.490957 1.472451 1.390304 1.368445 1.596625 1.716535 1.327493 1.202462 1.278965 1.424706 1.203826 1.555316 1.267447 1.548062 1.591936 1.456160 1.353954 1.405382 1.394889 1.530312 1.387598 1.722153 1.535697 2.239237 1.351828 1.215043 2.359166 1.172317 1.293840 1.934642 2.354032 1.796380 1.630955 1.390607 1.389323 1.911165 1.897248 2.166468 1.616614 1.250380 1.274495 1.666288 1.171600 1.452546 1.366436 1.172881 1.351361 1.322441 1.211341 1.404803 1.501040 1.207358 1.372237 1.443720 1.461442 1.398819 1.536006 1.463962 1.934253 1.383459 1.582846 1.351921 1.384740 1.285378 1.175421 1.527410 1.612078 1.503356 1.404793 1.274120 1.342641 1.288932 1.354031 1.476487 1.504036 1.949712 1.585306 1.835097 1.410524 1.437992 1.590543 1.505921 1.512274 1.632574 1.557612 1.590816 1.834899 1.792206 1.459089 1.644728 1.951027 1.802320 1.603918 2.004138 1.703842 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2017-12-20T14:46:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N 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 -0.304766 -0.229862 -0.211247 -0.392545 -0.392410 -0.371908 -0.317216 0.106032 0.303537 0.226888 0.190182 -0.387257 -0.404401 -0.357047 -0.321307 -0.218576 -0.220734 -0.232714 -0.219754 -0.214628 -0.222991 0.215199 0.261093 0.207317 0.259348 0.242341 0.215982 0.348409 0.257579 0.257505 0.268386 0.260107 0.232250 0.231154 0.230715 0.237727 0.232192 0.235418 0.00000 -9.99258 -9.96863 -9.94344 -9.93557 -9.93288 -9.93192 -9.92990 -9.92940 -9.92890 -9.91968 -9.91758 -9.91470 -9.91338 -9.91239 -9.91014 -9.90624 -1.01848 -0.94307 -0.93438 -0.83673 -0.80210 -0.78076 -0.73463 -0.71133 -0.69843 -0.68975 -0.67907 -0.64748 -0.60127 -0.57616 -0.56675 -0.55465 -0.54529 -0.53040 -0.51549 -0.49560 -0.48194 -0.45568 -0.45024 -0.43118 -0.42757 -0.42436 -0.41526 -0.40756 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AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232150 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13857.inp" -scrdir="/scratch/" chk=000232150-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 000232150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 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 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 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 0 2 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 (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| 0.000157 0.000044 0.092255 0.028150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.0769628205 244 572 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268582 0.000000 2.336883 6.904130 0.000000 2.949192 2.321628 4.701440 0.000000 2.510999 4.259765 3.474859 2.500298 0.000000 3.156672 2.819933 4.698285 1.471528 1.541234 0.000000 1.501466 5.247531 2.759245 3.122190 1.536616 2.593648 0.000000 4.241473 1.274948 5.938067 1.383721 3.760203 2.487998 4.503382 0.000000 4.731971 2.433916 6.375623 2.465526 4.917257 3.845218 5.399416 1.510237 0.000000 2.407082 6.710719 2.441081 4.538425 4.613097 5.218377 3.790683 5.500649 5.372319 0.000000 1.409717 6.233296 1.254133 3.953622 3.341989 4.242908 2.469928 5.152465 5.440090 1.490898 0.000000 6.104619 2.853691 7.791535 3.719355 6.196467 4.972192 6.732285 2.500704 1.418423 6.681004 6.838992 0.000000 4.309935 3.715455 5.729647 2.945556 5.112521 4.407948 5.315147 2.582439 1.419448 4.339253 4.726685 2.447004 0.000000 3.706670 7.785682 2.890092 5.713426 5.674538 6.392807 4.956786 6.587356 6.338319 1.420135 2.491812 7.599399 5.170757 0.000000 2.789076 6.484782 3.711190 4.451099 5.132086 5.375443 4.285002 5.223763 4.847351 1.419772 2.550284 6.022063 3.755777 2.458532 0.000000 6.938984 4.257988 8.533365 4.904111 7.371748 6.252059 7.767605 3.811275 2.455935 7.094560 7.521832 1.410225 2.825824 7.868606 6.292884 0.000000 5.429318 4.878454 6.704585 4.348004 6.488752 5.814992 6.579342 3.866307 2.456651 4.953136 5.671027 2.823867 1.412356 5.558879 4.177365 2.447081 0.000000 6.654694 5.099959 8.061075 5.160196 7.500508 6.609898 7.704808 4.348915 2.840237 6.347693 7.021470 2.448422 2.449948 6.964171 5.494574 1.415541 1.414108 0.000000 4.854971 8.544990 4.297502 6.614274 6.928564 7.482278 6.215135 7.307071 6.781345 2.450603 3.794338 7.896394 5.460908 1.409414 2.833436 7.915207 5.487624 6.820895 0.000000 4.198415 7.383378 4.886567 5.564081 6.493845 6.637383 5.695706 6.110545 5.418250 2.449480 3.832948 6.397509 4.150251 2.830227 1.411043 6.355703 4.086012 5.316019 2.452898 0.000000 5.052224 8.365008 5.122629 6.550966 7.280622 7.589048 6.525428 7.097262 6.369933 2.827978 4.318035 7.344143 5.005941 2.446986 2.449450 7.202675 4.795670 6.032333 1.415925 1.415357 0.000000 3.436614 4.842480 4.094044 3.430972 1.108268 2.156943 2.140164 4.580032 5.861807 5.568482 4.197794 7.070199 6.171088 6.573258 6.155829 8.309626 7.560982 8.527225 7.880167 7.537407 8.301944 0.000000 2.729581 4.471456 3.061765 2.765491 1.105591 2.190131 2.171469 3.911469 4.924727 4.349452 3.122601 6.244779 4.967250 5.205124 5.071974 7.348238 6.299608 7.375963 6.473400 6.368180 6.974911 1.776894 0.000000 3.545453 3.141410 5.336133 2.128697 2.182699 1.111553 2.831799 2.973160 4.316310 5.785187 4.815452 5.300409 4.986129 7.062353 5.784024 6.596099 6.348368 7.047427 8.129300 7.050992 8.125553 2.500893 3.105156 0.000000 4.160915 2.467387 5.435490 2.086845 2.192881 1.104028 3.539969 2.594061 4.064530 6.083339 5.111355 5.030212 4.828838 7.159108 6.297022 6.378009 6.221653 6.888425 8.242019 7.508483 8.396990 2.472771 2.550731 1.773273 0.000000 2.119169 6.253125 2.346059 4.150075 2.188701 3.537445 1.103283 5.530065 6.401602 3.973402 2.527352 7.762654 6.210276 4.940046 4.725618 8.766413 7.428672 8.623474 6.279591 6.113271 6.777691 2.428783 2.547770 3.796734 4.358920 0.000000 2.065244 5.355692 3.706225 3.376991 2.199714 2.789964 1.103292 4.685744 5.610888 4.408593 3.262431 6.846539 5.652519 5.683571 4.621647 7.900967 6.894421 7.924369 6.852836 6.004141 6.989641 2.583003 3.100043 2.580207 3.799901 1.813562 0.000000 2.168485 3.240710 4.051217 1.022467 2.648817 2.140139 2.783330 2.105973 2.643553 3.579180 3.135740 4.007143 2.623374 4.809998 3.434559 4.989910 3.966895 4.976985 5.685119 4.584133 5.591632 3.710889 2.845116 2.702173 2.968211 3.782357 3.096148 0.000000 6.654908 2.488922 8.407449 3.992084 6.392399 5.018618 7.074171 2.648298 2.159459 7.514327 7.509739 1.094940 3.427242 8.494910 6.906335 2.192333 3.918362 3.451211 8.883915 7.384405 8.372855 7.144755 6.527207 5.232406 4.905901 8.129614 7.112715 4.501560 0.000000 3.406446 4.073672 4.656270 2.681035 4.440676 4.043754 4.514533 2.839112 2.195838 3.307514 3.668379 3.449551 1.096173 4.159993 2.932314 3.921190 2.162650 3.432462 4.608310 3.543062 4.342411 5.535595 4.208888 4.720558 4.593315 5.318532 4.980828 2.086833 4.341383 0.000000 4.042292 8.186583 2.550655 6.112990 5.689080 6.606386 5.055483 7.058469 6.965167 2.169640 2.663065 8.271461 5.884843 1.094952 3.441402 8.629033 6.377580 7.785183 2.188634 3.924932 3.448378 6.474387 5.094601 7.341650 7.298396 4.839487 5.902988 5.297433 9.115763 4.833120 0.000000 2.436017 5.875938 4.021604 3.863142 4.715553 4.769731 3.841948 4.649523 4.388609 2.178281 2.774657 5.540022 3.531184 3.446637 1.093709 5.936022 4.126595 5.329513 3.926998 2.181202 3.444113 5.726040 4.874023 5.015459 5.750847 4.462546 3.960825 2.865019 6.336505 2.847924 4.337483 0.000000 7.994893 4.907426 9.623698 5.856461 8.340171 7.140806 8.778985 4.675000 3.446640 8.176565 8.611187 2.174517 3.921442 8.936486 7.335128 1.095628 3.440790 2.180841 8.927103 7.328384 8.160949 9.237498 8.345013 7.417940 7.188913 9.797273 8.862464 6.014936 2.530025 5.016713 9.705739 6.955895 0.000000 5.542733 5.841528 6.560561 5.012889 6.910682 6.448290 6.837228 4.752068 3.445915 4.581952 5.543567 3.919678 2.173280 4.971626 3.802056 3.442826 1.095920 2.182328 4.675132 3.408299 3.910360 8.009670 6.643468 7.021947 6.937085 7.579487 7.216120 4.458713 5.014020 2.477417 5.840221 4.006717 4.350230 0.000000 7.552714 6.170363 8.869994 6.234487 8.540815 7.691298 8.679392 5.444610 3.936091 7.000925 7.823915 3.441816 3.442795 7.484577 6.089665 2.182729 2.180557 1.095855 7.144159 5.669883 6.251588 9.582401 8.387357 8.121290 7.981016 9.568456 8.898924 5.995309 4.361508 4.333394 8.341550 6.020334 2.514613 2.515897 0.000000 5.829857 9.450373 4.959927 7.570973 7.791300 8.413008 7.125954 8.234283 7.680770 3.443089 4.664841 8.760732 6.340907 2.173823 3.928525 8.710294 6.270200 7.559353 1.095092 3.445193 2.181195 8.705199 7.244720 9.111494 9.120855 7.096658 7.821240 6.675986 9.762710 5.516641 2.525019 5.022074 9.695800 5.387158 7.793271 0.000000 4.841583 7.518519 5.847213 5.886773 7.096497 7.045080 6.308672 6.273604 5.434547 3.441430 4.720055 6.228460 4.230238 3.925435 2.173619 6.036890 3.943450 4.979263 3.445664 1.095223 2.181213 8.149215 7.078125 7.348093 7.919545 6.833295 6.465821 4.952669 7.217340 3.880201 5.020117 2.511150 6.926066 3.300093 5.222658 4.350615 0.000000 6.121147 9.162157 6.196773 7.474408 8.342821 8.582619 7.603322 7.903885 7.030102 3.923706 5.413677 7.864425 5.637375 3.439025 3.441149 7.535729 5.168252 6.259801 2.180673 2.180073 1.095728 9.376279 8.029568 9.107141 9.369986 7.868677 8.034291 6.536046 8.927452 5.121466 4.356181 4.349309 8.415062 4.169838 6.288395 2.511823 2.511833 0.000000 C17H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:18,21,16,17,19,20,5,12,13,14,15,6,7,9,10,8,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s4;s8;;s1s3s10;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3467400 0.2371882 0.1484382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11333 LenP2D= 35916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.04D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.880408956393 -936.869873314554 0.010535641839 -936.774706435886 0.095166878667 -936.887490497976 -0.112784062089 -937.207866082503 -0.320375584528 -937.244635395421 -0.036769312917 -937.253146682296 -0.008511286875 -937.255219737803 -0.002073055507 -937.255326342714 -0.000106604912 -937.255356347699 -0.000030004985 -937.255364247770 -0.000007900071 -937.255367879184 -0.000003631414 -937.255497948519 -0.000130069335 -937.255497866300 0.000000082219 -937.255498200990 -0.000000334690 -937.255498309982 -0.000000108991 -937.255498337974 -0.000000027993 -937.255498338549 -0.000000000574 -937.255498338803 -0.000000000254 -937.255498338835 -0.000000000032 -937.255498339 20 9.325878605478e+02 -5.324777450695e+03 1.884857128988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.27D+02 1.23D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.49D+02 2.24D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.97D-01 6.50D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.91D-04 1.13D-03. 83 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.65D-08 2.02D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.80D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.17D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.785 -2.838 259.367 -26.320 -2.371 117.762 383.420 -11.295 485.420 -76.354 -18.303 225.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3510.100S 2017-12-20T15:01:42.000+01:00 -18.82141 -18.77374 -18.72156 -14.01771 -10.04362 -9.99258 -9.96863 -9.94344 -9.93556 -9.93289 -9.93192 -9.92991 -9.92941 -9.92891 -9.91968 -9.91758 -9.91470 -9.91338 -9.91239 -9.91014 -9.90624 -1.01848 -0.94307 -0.93438 -0.83673 -0.80211 -0.78076 -0.73463 -0.71133 -0.69843 -0.68975 -0.67907 -0.64748 -0.60127 -0.57616 -0.56675 -0.55465 -0.54528 -0.53040 -0.51550 -0.49560 -0.48193 -0.45568 -0.45024 -0.43118 -0.42757 -0.42435 -0.41526 -0.40756 -0.40385 -0.40016 -0.39597 -0.39294 -0.38750 -0.37676 -0.36372 -0.35637 -0.34833 -0.34203 -0.33654 -0.33121 -0.32796 -0.32326 -0.31405 -0.30845 -0.30580 -0.30115 -0.26990 -0.25157 -0.25004 -0.24424 -0.23196 -0.22789 -0.21023 -0.19391 -0.10128 -0.06738 -0.06056 -0.04169 -0.01224 0.01556 0.03186 0.07055 0.08015 0.08581 0.08865 0.09558 0.10142 0.10570 0.11445 0.11769 0.12202 0.12430 0.12755 0.13463 0.13691 0.14199 0.14652 0.15539 0.15695 0.17099 0.17472 0.18155 0.19183 0.19698 0.20144 0.20999 0.21341 0.22002 0.22350 0.23327 0.24528 0.25159 0.25413 0.25713 0.26160 0.26362 0.26893 0.27477 0.27866 0.28879 0.29566 0.30272 0.30690 0.31048 0.32146 0.32703 0.33737 0.34056 0.34365 0.34754 0.35114 0.35687 0.36188 0.36299 0.36994 0.37568 0.37868 0.38621 0.39119 0.39680 0.40174 0.40419 0.40970 0.41638 0.41692 0.42382 0.42745 0.44166 0.44778 0.45498 0.45815 0.46843 0.47209 0.47722 0.48729 0.50303 0.51469 0.52218 0.53102 0.53861 0.56507 0.58033 0.58433 0.59593 0.60173 0.61616 0.62490 0.62702 0.65049 0.66269 0.67036 0.68192 0.69529 0.71199 0.71703 0.73475 0.75437 0.76300 0.78950 0.81860 0.83641 0.85373 0.86871 0.88453 0.89426 0.89842 0.91671 0.92941 0.93458 0.94564 0.95035 0.95440 0.97231 0.98323 0.99522 1.01092 1.03241 1.04147 1.05987 1.09188 1.10287 1.10359 1.11181 1.13222 1.14480 1.15036 1.17323 1.17716 1.21257 1.23246 1.26179 1.27689 1.28616 1.31676 1.35678 1.37476 1.45597 1.48709 1.50570 1.67504 1.70446 1.74923 22.25441 22.28351 22.46573 22.47167 22.50680 22.53409 22.55905 22.56895 22.57293 22.59651 22.63831 22.64353 22.66241 22.66654 22.68383 22.75329 22.78051 31.51290 41.49833 41.54562 41.57329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N 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 -0.318099 -0.294227 -0.242093 -0.407133 -0.410998 -0.335834 -0.303478 0.167640 0.247954 0.226434 0.188536 -0.353090 -0.327835 -0.342511 -0.336000 -0.223833 -0.234618 -0.241834 -0.215227 -0.223908 -0.225360 0.212407 0.250042 0.212614 0.259681 0.249474 0.222841 0.349485 0.276220 0.224065 0.272385 0.272388 0.230481 0.229223 0.229748 0.237534 0.239395 0.237533 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 N C C C C C C C C C C C C C C C C C -0.318099 -0.294227 -0.242093 -0.057648 0.051451 0.136462 0.168836 0.167640 0.247954 0.226434 0.188536 -0.076871 -0.103770 -0.070126 -0.063612 0.006648 -0.005394 -0.012086 0.022306 0.015487 0.012174 0.00000 1.24152164e+00 -1.02947958e+00 7.06248023e-01 2.07784946e+02 -2.83767329e+00 2.59366592e+02 -2.63195960e+01 -2.37133962e+00 1.17762070e+02 -5.1712 -0.8892 -0.0008 -0.0003 0.0002 4.3441 11.1225 22.0175 28.0064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7955 21.9848 28.0015 43.0226 54.7752 59.2539 74.3792 102.0796 136.7174 153.9665 175.5191 207.3215 250.3486 267.4744 303.4639 324.6945 361.1915 387.4273 402.3668 405.0221 426.6278 434.6442 466.2039 490.2090 495.5401 613.2934 614.0745 630.6586 653.9436 659.1326 679.3091 687.4182 701.9166 705.0180 753.5406 792.3742 795.2639 801.3338 813.9930 855.1914 868.5167 878.6140 914.8449 935.2959 938.8286 956.8533 985.2975 989.7399 990.3168 998.8174 1005.5711 1011.3725 1012.3149 1023.6504 1037.1454 1049.2143 1082.3273 1085.8962 1092.6533 1113.7236 1157.8580 1171.5956 1175.2152 1181.7005 1189.9893 1209.5564 1230.9858 1240.0561 1272.3241 1281.4832 1314.8351 1317.2967 1349.9551 1360.9809 1369.6097 1384.5490 1389.4266 1431.9495 1437.9420 1444.8580 1451.1049 1468.6624 1477.0892 1490.5134 1499.7302 1567.8665 1584.8240 1603.7005 1610.0369 1611.1447 1629.3601 2950.8009 2996.0570 3028.6733 3057.6445 3062.9743 3104.4973 3123.4009 3132.3560 3132.7086 3144.0324 3144.7612 3156.1161 3156.3390 3167.6701 3167.9070 3176.5680 3528.4792 4.5291 4.9138 5.4700 5.4200 5.0188 5.4594 5.8923 3.5198 5.5715 3.8089 4.6807 4.7699 5.5165 3.0304 4.9646 5.7441 3.4977 3.2358 2.8203 2.8522 3.7404 4.2176 3.6924 4.3138 2.5235 5.7756 6.0845 1.2383 5.4745 6.3692 5.0082 4.1931 1.5746 1.5816 5.1665 2.3928 2.2158 2.8760 3.8267 1.2505 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