Gaussian 09 GINC-KIMIK2066 CBGUSER 000075699 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28893.inp" -scrdir="/scratch/" chk=000075699.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075699 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 4 13 13 4 5 9 15 7 16 8 17 18 7 8 10 19 20 21 22 23 11 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.4267 1.3654 1.2235 1.5384 1.5363 1.5299 1.0998 1.5317 1.0963 1.5278 1.0946 1.0972 1.5371 1.534 1.5279 1.0974 1.0947 1.0985 1.0966 1.0977 1.5261 1.5261 1.0978 1.0951 1.0951 1.0952 1.0954 1.096 1.0942 1.0953 1.0961 1.094 1.4987 1.0927 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 8 8 17 7 7 7 8 8 10 4 4 4 6 6 20 5 5 5 6 6 22 3 3 3 11 11 12 6 6 6 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 9 15 9 15 15 3 7 16 7 16 16 8 17 18 17 18 18 8 10 19 10 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.6157 111.1942 111.7039 107.4072 110.1568 107.5244 108.6935 109.8899 109.3384 108.8997 111.2639 109.9361 107.4515 111.5852 111.3172 110.4227 106.849 109.4169 107.0825 110.8162 110.6069 108.8138 110.6159 108.31 107.574 112.1127 112.2906 108.3681 108.9233 108.9731 105.9416 111.8711 109.2054 109.1682 109.8519 109.8617 106.7439 110.4799 110.4921 110.1922 110.6958 107.5855 107.3027 110.7578 110.7546 111.3596 107.7922 108.033 108.0079 111.611 110.591 112.0585 107.5055 108.6753 106.1477 111.6643 110.5886 112.073 107.4968 108.6579 106.1023 126.2459 109.6969 124.0572 109.8772 109.8251 109.3515 110.6355 108.6049 108.512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 13 13 13 4 4 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 3 3 3 12 12 12 24 24 24 3 3 3 11 11 11 24 24 24 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 7 16 2 14 1 7 16 1 7 16 1 7 16 8 17 18 8 17 18 8 17 18 11 12 24 11 12 24 11 12 24 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 -179.2272 58.3812 -58.7542 29.9973 -150.023 -66.7739 54.4695 173.3818 56.7391 177.9825 -63.1051 175.8372 -62.9194 55.993 -54.8533 -174.1275 67.0713 -179.2452 61.4806 -57.3206 62.4643 -56.8099 -175.6111 54.477 177.3185 -64.2732 178.5748 -58.5837 59.8246 -63.8559 58.9856 177.3939 66.8148 -56.2021 -172.8745 -54.7505 -177.7674 65.5602 -175.1398 61.8433 -54.8291 55.2244 177.0492 -66.5871 177.1151 -61.0601 55.3036 -67.2786 54.5461 170.9099 54.4984 179.3959 -65.46 177.5501 -57.5524 57.5916 -64.4876 60.4099 175.554 -54.5691 -176.0217 66.8431 -177.6155 60.9318 -56.2034 64.7204 -56.7322 -173.8675 58.9073 178.4511 -61.3377 -177.9249 -58.3811 61.8301 -59.8105 59.7333 179.9445 51.5849 171.2186 -70.5654 -71.1378 48.4959 166.7119 171.9093 -68.457 49.759 -50.9928 -170.649 71.1843 71.7228 -47.9334 -166.1001 -171.1502 69.1936 -48.9731 62.2489 -59.6688 -178.6376 -117.7709 120.3114 1.3427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7856 LenP2D= 26214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.37D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00363 0.00401 0.00411 0.00455 0.00471 0.00523 0.00609 0.00752 0.01812 0.01919 0.01983 0.03383 0.03571 0.03615 0.03808 0.03896 0.04360 0.04459 0.04667 0.04826 0.04856 0.04935 0.04993 0.05099 0.05386 0.05450 0.05479 0.05555 0.05604 0.05627 0.05642 0.05773 0.06349 0.07081 0.07338 0.07513 0.08092 0.08264 0.08295 0.08376 0.08961 0.10446 0.12768 0.14334 0.15720 0.15952 0.15988 0.16000 0.16000 0.16000 0.16003 0.16006 0.16018 0.16031 0.16049 0.16419 0.16604 0.16915 0.17549 0.17881 0.19482 0.23497 0.24377 0.25423 0.26259 0.26586 0.27803 0.28330 0.29032 0.29214 0.29615 0.29725 0.30116 0.31231 0.31360 0.33438 0.33832 0.33854 0.33942 0.33953 0.33989 0.34009 0.34064 0.34121 0.34150 0.34185 0.34204 0.34216 0.34234 0.34236 0.34297 0.34345 0.34357 0.34407 0.34446 0.34528 0.35142 0.35770 0.40868 0.52536 0.91662 RFO step: Lambda=-3.22038654D-08. 1 2 0.00070869 0.00000056 0.00000054 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D98 D99 D100 D101 2.85717 2.63809 2.36868 2.92154 2.93478 2.95318 2.10660 2.90949 2.08629 2.92366 2.08839 2.09479 2.92253 2.92520 2.91506 2.09801 2.09128 2.09926 2.09399 2.10073 2.92864 2.92828 2.09679 2.09073 2.09050 2.09315 2.09362 2.08978 2.08672 2.09382 2.08959 2.08641 2.86334 2.08667 2.08527 2.07767 2.04364 1.92289 1.96867 1.83614 1.97204 1.88290 1.87332 1.86111 1.89381 1.86420 1.98239 1.94775 1.90950 1.96131 1.91618 1.89748 1.90605 1.91096 1.86961 1.90910 1.93946 1.88115 1.95296 1.88096 1.89785 1.97473 1.90490 1.87829 1.93752 1.90273 1.86131 1.95749 1.91691 1.91016 1.91738 1.89787 1.86143 1.96127 1.94605 1.87106 1.90890 1.88526 1.88858 1.94491 1.94164 1.93315 1.88226 1.87960 1.87955 1.93614 1.92489 1.96592 1.87687 1.88403 1.87256 1.93416 1.92720 1.96276 1.87832 1.88391 1.87432 2.15875 1.92520 2.19924 1.91980 1.92489 1.91488 1.87268 1.91229 1.91889 -2.55960 1.58198 -0.47490 0.01819 -3.12450 -1.19465 0.89041 3.05890 1.02687 3.11193 -1.00277 3.06343 -1.13469 1.03380 -0.91935 -3.04431 1.19880 -3.13899 1.01923 -1.02084 1.07621 -1.04875 -3.08882 0.90490 3.05527 -1.16382 3.10017 -1.03264 1.03146 -1.10947 1.04090 3.10500 1.13995 -1.02659 -3.04007 -0.92638 -3.09292 1.17678 -3.11542 1.00122 -1.01226 0.98756 3.12492 -1.12030 3.11828 -1.02755 1.01042 -1.12287 1.01449 3.05246 0.93666 3.08527 -1.15254 3.10153 -1.03305 1.01232 -1.10385 1.04477 3.09014 -0.96780 -3.10490 1.14714 -3.12472 1.02137 -1.00977 1.07282 -1.06427 -3.09542 1.01570 3.11691 -1.07640 -3.12776 -1.02655 1.06332 -1.05208 1.04913 3.13900 0.99580 3.07337 -1.11831 -1.17525 0.90231 2.99382 3.05614 -1.14948 0.94203 -1.01190 -3.09150 1.09846 1.16803 -0.91157 -3.00480 -3.06546 1.13813 -0.95510 1.10645 -0.95573 -3.07196 -2.03628 2.18473 0.06850 -0.00007 0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00023 0.00002 0.00001 0.00019 0.00000 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00009 -0.00010 0.00001 -0.00001 0.00002 0.00008 0.00000 -0.00002 0.00023 0.00005 -0.00020 -0.00006 0.00002 0.00004 0.00003 -0.00004 -0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00014 -0.00018 -0.00006 0.00003 0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00003 -0.00001 -0.00005 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0.00024 0.00024 0.00019 0.00019 0.00019 0.00026 0.00026 0.00025 0.00046 0.00056 0.00045 0.00054 0.00065 0.00054 -0.00016 0.00005 -0.00002 0.00007 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 0.00004 0.00007 0.00000 0.00000 0.00008 -0.00001 0.00001 0.00002 0.00003 -0.00012 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00007 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00008 0.00005 0.00003 -0.00005 0.00009 0.00002 0.00001 -0.00012 0.00004 0.00032 0.00026 0.00040 -0.00007 -0.00001 -0.00008 -0.00002 -0.00015 -0.00006 -0.00001 -0.00014 -0.00008 -0.00002 -0.00015 -0.00007 -0.00007 -0.00005 -0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00003 0.00038 0.00038 0.00038 0.00033 0.00033 0.00033 0.00037 0.00037 0.00037 0.00021 0.00025 0.00026 0.00010 0.00014 0.00015 0.00015 0.00018 0.00019 0.00009 0.00010 0.00011 0.00009 0.00011 0.00012 0.00011 0.00012 0.00013 -0.00012 -0.00013 -0.00020 -0.00011 -0.00011 -0.00019 -0.00011 -0.00011 -0.00019 0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 0.00018 0.00016 0.00017 0.00019 0.00017 0.00017 0.00019 0.00018 0.00018 0.00013 0.00013 0.00012 0.00008 0.00009 0.00007 0.00012 0.00012 0.00010 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00138 0.00134 0.00122 0.00144 0.00140 0.00128 -0.00038 0.00007 -0.00001 0.00026 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00005 -0.00014 -0.00005 0.00002 0.00009 0.00008 0.00000 0.00006 0.00022 0.00006 -0.00018 -0.00003 -0.00010 0.00004 0.00004 -0.00007 -0.00003 0.00006 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00008 0.00015 -0.00015 -0.00012 0.00002 0.00002 0.00006 0.00003 0.00002 -0.00005 -0.00006 0.00000 -0.00010 0.00003 0.00001 0.00005 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00008 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00011 0.00005 0.00006 -0.00004 0.00005 0.00008 -0.00006 -0.00016 0.00013 0.00042 0.00047 0.00045 -0.00014 0.00001 0.00014 0.00035 0.00005 0.00011 0.00033 0.00002 0.00010 0.00031 0.00001 -0.00027 -0.00029 -0.00022 -0.00017 -0.00019 -0.00011 -0.00027 -0.00029 -0.00022 0.00060 0.00061 0.00060 0.00044 0.00045 0.00045 0.00060 0.00061 0.00060 -0.00011 -0.00012 -0.00014 -0.00023 -0.00024 -0.00026 0.00003 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00008 0.00008 0.00004 -0.00007 0.00009 0.00005 -0.00010 0.00006 0.00002 0.00029 0.00024 0.00031 0.00027 0.00022 0.00028 0.00029 0.00024 0.00030 0.00044 0.00044 0.00042 0.00047 0.00047 0.00045 0.00047 0.00048 0.00045 -0.00015 -0.00013 -0.00012 -0.00015 -0.00013 -0.00013 -0.00017 -0.00015 -0.00015 0.00026 0.00026 0.00026 0.00018 0.00019 0.00018 0.00024 0.00025 0.00025 0.00184 0.00190 0.00167 0.00198 0.00205 0.00181 2.85679 2.63816 2.36867 2.92180 2.93476 2.95321 2.10657 2.90951 2.08630 2.92364 2.08841 2.09479 2.92254 2.92522 2.91511 2.09800 2.09129 2.09926 2.09399 2.10074 2.92863 2.92829 2.09680 2.09073 2.09051 2.09315 2.09363 2.08979 2.08672 2.09383 2.08961 2.08641 2.86334 2.08671 2.08526 2.07767 2.04369 1.92276 1.96862 1.83617 1.97213 1.88298 1.87332 1.86118 1.89404 1.86425 1.98221 1.94772 1.90939 1.96135 1.91622 1.89741 1.90602 1.91102 1.86956 1.90912 1.93947 1.88113 1.95296 1.88098 1.89782 1.97480 1.90504 1.87814 1.93740 1.90275 1.86133 1.95755 1.91694 1.91018 1.91733 1.89781 1.86143 1.96117 1.94608 1.87107 1.90895 1.88530 1.88856 1.94492 1.94162 1.93315 1.88226 1.87961 1.87954 1.93612 1.92497 1.96592 1.87685 1.88402 1.87253 1.93417 1.92723 1.96276 1.87830 1.88391 1.87431 2.15864 1.92525 2.19930 1.91976 1.92494 1.91496 1.87262 1.91213 1.91902 -2.55918 1.58245 -0.47445 0.01806 -3.12449 -1.19451 0.89077 3.05895 1.02698 3.11226 -1.00275 3.06353 -1.13438 1.03380 -0.91962 -3.04460 1.19858 -3.13916 1.01904 -1.02096 1.07594 -1.04904 -3.08904 0.90549 3.05588 -1.16322 3.10062 -1.03218 1.03190 -1.10887 1.04151 3.10560 1.13984 -1.02671 -3.04021 -0.92661 -3.09316 1.17653 -3.11539 1.00124 -1.01226 0.98752 3.12489 -1.12031 3.11830 -1.02752 1.01047 -1.12288 1.01448 3.05247 0.93658 3.08535 -1.15250 3.10146 -1.03296 1.01238 -1.10395 1.04482 3.09015 -0.96751 -3.10466 1.14745 -3.12445 1.02159 -1.00949 1.07311 -1.06403 -3.09511 1.01614 3.11735 -1.07598 -3.12730 -1.02608 1.06377 -1.05161 1.04961 3.13946 0.99565 3.07323 -1.11844 -1.17540 0.90218 2.99369 3.05597 -1.14963 0.94188 -1.01164 -3.09123 1.09872 1.16821 -0.91138 -3.00462 -3.06521 1.13838 -0.95485 1.10828 -0.95383 -3.07029 -2.03430 2.18678 0.07031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000008 0.003872 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.301500e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 4 13 13 4 5 9 15 7 16 8 17 18 7 8 10 19 20 21 22 23 11 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.5119 1.396 1.2534 1.546 1.553 1.5628 1.1148 1.5396 1.104 1.5471 1.1051 1.1085 1.5465 1.548 1.5426 1.1102 1.1067 1.1109 1.1081 1.1117 1.5498 1.5496 1.1096 1.1064 1.1062 1.1076 1.1079 1.1059 1.1042 1.108 1.1058 1.1041 1.5152 1.1042 1.1035 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 8 8 17 7 7 7 8 8 10 4 4 4 6 6 20 5 5 5 6 6 22 3 3 3 11 11 12 6 6 6 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 9 15 9 15 15 3 7 16 7 16 16 8 17 18 17 18 18 8 10 19 10 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.0921 110.1737 112.7964 105.2032 112.9895 107.8821 107.3334 106.634 108.5076 106.8105 113.5824 111.5981 109.4062 112.3746 109.7888 108.7178 109.2085 109.4898 107.1207 109.3833 111.1228 107.7821 111.8966 107.7713 108.7386 113.1435 109.1425 107.6181 111.0116 109.0184 106.6453 112.1559 109.8309 109.4441 109.8578 108.7399 106.6522 112.3728 111.5005 107.2039 109.372 108.0176 108.2079 111.435 111.2478 110.7614 107.8455 107.6932 107.6902 110.9325 110.2881 112.6391 107.5368 107.9468 107.29 110.819 110.4203 112.4579 107.62 107.9403 107.3908 123.6874 110.3056 126.007 109.9964 110.2881 109.7145 107.2968 109.5661 109.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 13 13 13 4 4 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 3 3 3 12 12 12 24 24 24 3 3 3 11 11 11 24 24 24 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 3 7 16 2 14 1 7 16 1 7 16 1 7 16 8 17 18 8 17 18 8 17 18 11 12 24 11 12 24 11 12 24 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 -146.6541 90.6405 -27.2095 1.0424 -179.0207 -68.4485 51.0169 175.2619 58.8351 178.3005 -57.4545 175.5217 -65.0128 59.2322 -52.6748 -174.4261 68.6863 -179.8511 58.3976 -58.4901 61.6626 -60.0888 -176.9764 51.8469 175.0543 -66.6818 177.6268 -59.1658 59.0981 -63.568 59.6394 177.9033 65.3145 -58.8194 -174.1833 -53.0774 -177.2114 67.4247 -178.5003 57.3657 -57.9982 56.583 179.0447 -64.1885 178.6642 -58.8741 57.8927 -64.3355 58.1262 174.893 53.6667 176.7732 -66.0357 177.7043 -59.1892 58.0018 -63.2457 59.8607 177.0518 -55.4511 -177.8975 65.7264 -179.0333 58.5203 -57.8558 61.4683 -60.9782 -177.3542 58.1951 178.5857 -61.6733 -179.2077 -58.8171 60.9239 -60.2799 60.1107 179.8517 57.0553 176.0908 -64.0746 -67.3369 51.6986 171.5331 175.1041 -65.8603 53.9742 -57.9777 -177.1297 62.937 66.9229 -52.2291 -172.1624 -175.6377 65.2102 -54.7231 63.3947 -54.7595 -176.0103 -116.6702 125.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85937 0.94067 0.89477 1.11954 1.15489 1.19571 0.26594 0.33701 0.34906 1.13248 0.85919 0.97435 0.84573 1.20831 1.05400 1.13615 0.39935 0.35494 0.25431 1.17429 0.81400 0.72312 0.57833 0.86774 0.88000 0.89169 0.02877 0.00755 0.10330 1.17435 0.81395 0.73688 0.61710 0.90521 0.86500 0.81184 0.01206 0.08002 0.07329 1.17422 0.81414 0.72102 0.63239 0.90514 0.88807 0.89343 0.14863 0.15162 0.17278 1.17428 0.81414 0.72451 0.51614 0.87301 0.87014 0.88968 0.02196 0.00610 0.08590 1.17423 0.81408 0.72000 0.66162 0.90518 0.88951 0.89553 0.18197 0.13539 0.18372 1.17426 0.81415 0.72249 0.62235 0.87231 0.88924 0.91530 0.08417 0.15737 0.21052 1.17427 0.81409 0.72365 0.54384 0.86788 0.87263 0.89913 0.02940 0.02541 0.08790 1.17422 0.81426 0.72563 0.70222 0.90309 0.90279 0.91774 0.19570 0.19279 0.22704 1.17421 0.81425 0.72516 0.69913 0.92540 0.90397 0.89767 0.24447 0.20720 0.18441 1.17422 0.81426 0.72578 0.69419 0.88845 0.91424 0.92186 0.17188 0.21026 0.24891 1.17457 0.81394 0.81156 0.20286 0.79251 0.75714 0.91824 0.10307 0.11942 0.04509 1.17414 0.81428 0.72926 0.70028 0.92700 0.94240 0.89390 0.20084 0.21247 0.17235 0.51932 0.25726 0.52244 0.20324 0.52191 0.25741 0.51728 0.25900 0.52277 0.26279 0.51819 0.23086 0.51612 0.26798 0.52012 0.27781 0.51875 0.28394 0.52050 0.23651 0.51580 0.26764 0.51562 0.26715 0.51523 0.27327 0.51578 0.27366 0.51544 0.27069 0.51792 0.23781 0.51574 0.27463 0.51541 0.26930 0.51804 0.25114 0.50896 0.25060 0.50774 0.24548 0.50895 0.24771 0.6708 1.7171 1.4548 2.3484 -88.1101 -91.2069 -86.9886 -2.4038 -5.5653 -5.8317 0.6584 -2.4383 1.7799 -2.4038 -5.5653 -5.8317 -15.6780 -9.8211 0.0018 5.9708 -3.5870 12.2746 -2.9673 -1.1017 15.2737 9.9656 -2238.8973 -1609.3151 -459.5454 27.2412 -12.5535 26.3332 -28.2108 3.9668 -4.4768 -653.4242 -451.7517 -335.7812 -26.8209 -29.8439 11.2616 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336908 0.000000 2.452428 4.161932 0.000000 1.511950 2.796391 1.546014 0.000000 2.999075 5.137941 1.553021 2.541276 0.000000 3.046018 4.588690 3.042977 2.575649 2.568291 0.000000 2.476759 3.438504 2.581705 1.539636 2.967304 1.546535 0.000000 3.599677 5.516609 2.575799 2.965010 1.547132 1.547950 2.525265 0.000000 2.948358 4.455302 1.562753 2.589321 2.598048 4.496889 3.973604 3.975927 0.000000 4.451356 5.624270 4.468722 3.934054 3.940714 1.542585 2.547699 2.560610 5.979281 0.000000 3.475192 4.124413 2.586057 3.022111 3.975576 5.414069 4.482208 5.161447 1.549770 6.824139 0.000000 4.397525 6.003043 2.572642 3.956728 3.082549 5.436723 5.153681 4.511234 1.549582 6.844715 2.529060 0.000000 1.396019 1.253450 3.677558 2.481409 4.391294 4.071081 3.266152 4.891522 3.934251 5.272582 3.995133 5.457642 0.000000 2.390157 2.469834 4.771355 3.804019 5.190295 4.966351 4.513830 5.756291 4.813351 6.124500 5.011298 6.227120 1.515213 0.000000 3.394318 4.749653 1.114764 2.129972 2.172043 3.401267 2.808835 2.811216 2.173235 4.603438 2.828883 2.779490 4.502649 5.734642 0.000000 2.114319 2.368265 2.205801 1.104017 3.514444 3.519786 2.172300 3.967113 2.842700 4.716621 2.664984 4.255403 2.532089 4.005647 2.473861 0.000000 4.001438 6.124171 2.189817 3.499179 1.105130 3.515469 3.966785 2.177151 2.832337 4.732616 4.284743 2.711852 5.384600 6.130839 2.501417 4.359252 0.000000 2.695351 5.013234 2.178437 2.839644 1.108513 2.846649 3.382222 2.183302 2.817622 4.269559 4.243539 3.419168 4.052901 4.552255 3.085382 3.857937 1.780840 0.000000 2.696911 4.390677 3.393646 2.824558 2.797502 1.110217 2.161732 2.162823 4.628881 2.170830 5.607748 5.651838 3.648082 4.247751 4.037436 3.820957 3.799828 2.622148 0.000000 2.696794 2.968103 3.523547 2.170858 3.971986 2.200862 1.106658 3.499846 4.756556 2.803773 5.058197 6.067748 3.015146 4.229982 3.802732 2.480548 5.015253 4.208681 2.509472 0.000000 3.427373 4.121433 2.863337 2.154038 3.381666 2.178422 1.110879 2.803015 4.298161 2.765035 4.665781 5.313910 4.173603 5.521912 2.636196 2.463013 4.199862 4.066083 3.080578 1.778493 0.000000 4.373000 6.402025 3.530403 3.980819 2.187386 2.188451 3.492186 1.108089 4.779821 2.797328 6.091538 5.132047 5.661177 6.325393 3.817280 5.023833 2.505942 2.507094 2.501390 4.354436 3.813452 0.000000 4.335429 6.020135 2.853450 3.356915 2.185054 2.176609 2.796847 1.111660 4.296943 2.775926 5.340450 4.666148 5.579861 6.610131 2.633603 4.177942 2.495401 3.098957 3.079761 3.816711 2.615451 1.780346 0.000000 2.609913 4.291605 2.167739 2.856343 2.801497 4.626815 4.260792 4.234768 1.109576 6.165482 2.167190 2.169529 3.529975 4.097688 3.074436 3.239575 3.145093 2.565000 4.488934 4.923683 4.827262 4.905545 4.800669 0.000000 4.617164 5.393140 5.101410 4.256308 4.763573 2.202498 2.801230 3.528875 6.562051 1.106365 7.256124 7.588543 5.164302 5.960861 5.293951 4.904163 5.657118 4.973606 2.529579 2.602284 3.108382 3.812926 3.798355 6.679408 0.000000 5.116903 6.503799 5.105850 4.765159 4.265523 2.200049 3.517414 2.818996 6.570728 1.106247 7.577159 7.301657 6.007375 6.677211 5.302071 5.649194 4.927061 4.477290 2.525617 3.817385 3.790789 2.600983 3.127544 6.674514 1.788286 0.000000 5.066333 6.105381 4.649888 4.240871 4.258966 2.194947 2.819343 2.828856 6.210462 1.107647 6.965902 6.967463 5.909325 6.926644 4.514011 4.892140 4.918776 4.826117 3.099782 3.179681 2.577801 3.168224 2.586578 6.579097 1.787683 1.787554 0.000000 4.141629 4.605284 2.826022 3.303588 4.291368 5.602295 4.563958 5.300287 2.203650 6.887356 1.107898 2.844575 4.682750 5.867783 2.617453 2.794030 4.519337 4.802747 5.996563 5.181233 4.478422 6.291312 5.248168 3.098135 7.348360 7.698940 6.852514 0.000000 4.297885 4.857729 3.542072 4.067036 4.785164 6.427490 5.558494 6.094862 2.193911 7.872181 1.105866 2.705949 4.697014 5.498944 3.807393 3.715652 4.949635 4.937859 6.542366 6.109565 5.770443 6.956607 6.303564 2.544831 8.312910 8.583640 8.040652 1.785699 0.000000 2.994713 3.136031 2.905573 2.746386 4.330730 5.300218 4.203979 5.365806 2.222297 6.676188 1.104242 3.509580 3.170838 4.240788 3.287068 2.155031 4.871824 4.475243 5.401214 4.554120 4.504365 6.334075 5.636852 2.502062 6.945471 7.498109 6.895550 1.789057 1.779932 0.000000 4.994707 6.449757 2.814387 4.232625 3.418118 5.629298 5.271594 4.624925 2.202121 6.913115 2.839391 1.108004 6.062239 7.005931 2.561478 4.427609 2.941367 4.039877 6.044179 6.237783 5.197372 5.299669 4.510898 3.099184 7.703434 7.412475 6.858084 2.708252 3.113673 3.882660 0.000000 5.039275 6.463145 3.533916 4.772655 4.107206 6.445070 6.089755 5.579739 2.195358 7.888813 2.712050 1.105766 5.937442 6.576797 3.775689 4.933431 3.739134 4.280748 6.576670 6.932670 6.284909 6.171670 5.770507 2.544961 8.591260 8.351341 8.042501 3.127972 2.418245 3.713272 1.786653 0.000000 4.640396 6.542624 2.877107 4.336310 2.787400 5.331509 5.367520 4.218555 2.219753 6.703100 3.508781 1.104078 5.832081 6.456501 3.203756 4.866834 2.144123 3.005746 5.473232 6.335070 5.604115 4.620625 4.468486 2.506629 7.527709 6.998458 6.887826 3.884386 3.710680 4.387091 1.788936 1.780870 0.000000 2.688021 3.156688 5.075882 4.111940 5.194589 4.660585 4.512266 5.549345 5.347574 5.676745 5.781997 6.701310 2.158577 1.104218 6.061092 4.529979 6.165636 4.466957 3.777683 4.187678 5.593543 5.966310 6.487360 4.618726 5.459544 6.098042 6.591338 6.604994 6.345893 5.098967 7.479672 7.154392 6.774557 0.000000 2.626197 3.201610 4.717278 4.077840 5.078945 5.375372 5.026565 5.896163 4.458221 6.671852 4.744938 5.739166 2.161719 1.103476 5.751953 4.337475 5.888818 4.330418 4.643825 4.955070 6.017492 6.410680 6.784668 3.569813 6.661332 7.150904 7.466662 5.725467 5.059301 4.117355 6.629878 5.959197 5.920653 1.778065 0.000000 3.332955 2.624004 5.691438 4.620847 6.235152 5.879227 5.289558 6.768155 5.658865 6.939069 5.618312 7.098666 2.151422 1.099458 6.592590 4.618124 7.180859 5.638789 5.194177 4.841378 6.242590 7.369379 7.577735 4.977906 6.647196 7.538353 7.719779 6.446925 6.026081 4.722828 7.857593 7.366134 7.414105 1.800348 1.803927 0.000000 0.6516826 0.6020629 0.3721842 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7804 LenP2D= 25958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.673894496575 -619.733023665232 -0.059129168657 -619.985795487736 -0.252771822504 -618.941046961816 1.044748525919 -619.978588771994 -1.037541810178 -620.100827924858 -0.122239152864 -620.101244945009 -0.000417020152 -620.101540843351 -0.000295898342 -620.101560752799 -0.000019909448 -620.101475912680 0.000084840119 -620.101476485145 -0.000000572464 -620.101476296860 0.000000188285 -620.101476618724 -0.000000321863 -620.101476644555 -0.000000025831 -620.101476645148 -0.000000000594 -620.101476645234 -0.000000000086 -620.101476645215 0.000000000019 -620.101476645 17 6.178337021729e+02 -3.460487487356e+03 1.214472150033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63902477e-01 6.75547572e-01 5.72375086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 1 1 1 1 1 0.006314500 0.000938488 0.026890960 -0.007265450 -0.010578946 -0.041350985 -0.005138463 -0.002829816 0.016665585 0.010768796 0.020334973 -0.036100294 -0.004637781 0.007428903 -0.001592153 0.000044677 0.007543958 -0.005329878 -0.000375050 0.009439072 0.003346617 -0.002810675 -0.003065229 0.004220922 0.005958747 -0.003803861 -0.005056741 -0.003008889 -0.001350684 0.001695345 0.004816408 -0.008585018 -0.000247294 0.008157186 -0.001648658 0.004307019 -0.010161086 -0.008042692 0.036690406 -0.006577458 -0.009254086 0.001086354 0.001274349 0.000848152 -0.007550279 0.002720242 -0.004725426 -0.004770879 0.007906304 -0.000297309 0.000730827 -0.001157937 -0.005080136 0.005012257 -0.001045707 -0.004939586 0.007191538 -0.003548886 -0.006212766 -0.002776370 0.002971427 0.003262966 -0.005381857 -0.002400950 0.005790995 0.004689537 0.000802848 0.004302536 -0.007370514 -0.005836586 -0.001665631 0.005250155 -0.007201586 -0.002159078 -0.002460688 -0.001843644 0.005585545 0.004471265 0.002278481 0.003573492 -0.006070949 0.000948137 0.002920219 -0.007019238 0.005995092 -0.003493549 0.000985143 -0.005581469 -0.003283610 -0.001968236 0.001907473 0.005045099 -0.005573908 0.005308571 -0.004533465 0.000104479 -0.000563087 0.005331026 0.004244720 0.001028508 0.005576059 0.005773359 0.003613621 0.000766910 0.007920443 -0.003660665 -0.003138847 -0.000656666 0.041350985 0.008745105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.121190946034 -620.121226297236 -0.000035351202 -620.121226215674 0.000000081562 -620.121226444685 -0.000000229010 -620.121226533182 -0.000000088498 -620.121226547908 -0.000000014726 -620.121226548182 -0.000000000274 -620.121226548192 -0.000000000010 -620.121226548 8 6.168782714259e+02 -3.419524208007e+03 1.194718128130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795288 -18.754573 -10.025352 -9.948697 -9.905593 -9.900824 -9.897788 -9.895448 -9.891117 -9.885933 -9.884694 -9.878812 -9.878257 -9.876637 -0.997600 -0.921731 -0.761631 -0.720476 -0.693391 -0.668614 -0.660094 -0.609093 -0.604615 -0.559890 -0.537200 -0.519981 -0.496795 -0.460872 -0.442359 -0.424994 -0.418420 -0.400934 -0.396665 -0.383980 -0.379223 -0.376515 -0.367746 -0.359525 -0.346706 -0.341441 -0.340211 -0.330956 -0.329856 -0.323262 -0.308226 -0.300801 -0.294089 -0.292854 -0.286070 -0.273621 -0.266885 -0.261968 -0.248514 -0.241552 -0.221642 -0.040234 0.053735 0.081849 0.087058 0.094284 0.100329 0.103981 0.113517 0.119805 0.126751 0.131090 0.137315 0.138270 0.146577 0.150895 0.154567 0.155501 0.164346 0.167521 0.168854 0.174034 0.176766 0.180347 0.185239 0.194029 0.196280 0.200244 0.211953 0.217782 0.219326 0.225117 0.231982 0.238374 0.245329 0.253939 0.259741 0.262440 0.274432 0.280680 0.284235 0.285352 0.298499 0.307972 0.321776 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2.881114 2.849783 2.832154 2.846424 3.103488 3.062175 3.095807 2.971938 2.781208 2.685994 2.655857 2.735190 2.801243 2.711988 2.950449 2.711396 2.718472 2.667307 2.990888 2.635746 2.696042 2.773600 2.752260 2.747077 2.731706 2.709592 2.617493 2.759751 2.708627 2.780215 3.075708 2.948081 3.128934 3.074504 5.131169 5.076725 57.405575 57.419975 57.415492 57.405875 57.392419 57.410768 57.398549 57.394561 57.375392 57.373260 57.387519 57.390808 105.844159 105.846830 6.168782714259D+02 PT2583.100S Fri Jun 9 14:58:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 H H H H H -0.249226 -0.218805 -0.068786 -0.089691 -0.501440 0.024148 -0.561232 -0.462159 -0.038195 -0.755486 -0.775869 -0.764040 0.261600 -0.766920 0.223419 0.274314 0.220678 0.223719 0.214436 0.250952 0.215904 0.202065 0.197317 0.242996 0.216560 0.217232 0.211505 0.210557 0.213867 0.244275 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85928 0.94701 0.91822 1.17193 1.07989 1.16092 0.37940 0.27179 0.36829 1.13254 0.85916 0.97533 0.86008 1.08947 1.18739 1.09894 0.40083 0.40364 0.24944 1.17434 0.81404 0.72192 0.59530 0.85758 0.87098 0.88405 0.02337 0.00676 0.08876 1.17448 0.81388 0.73985 0.64509 0.87679 0.87688 0.77604 0.03027 0.07885 0.07422 1.17427 0.81417 0.72024 0.64831 0.90251 0.87298 0.88761 0.16292 0.12619 0.17050 1.17432 0.81418 0.72401 0.53155 0.86512 0.86202 0.88753 0.01872 -0.00179 0.09947 1.17428 0.81411 0.72171 0.66068 0.89835 0.88031 0.88932 0.19095 0.10000 0.17083 1.17431 0.81418 0.72157 0.64105 0.86376 0.88210 0.90770 0.08295 0.15546 0.19345 1.17435 0.81412 0.72241 0.56679 0.85696 0.85605 0.89111 0.02039 0.03595 0.10124 1.17426 0.81429 0.72394 0.71417 0.89919 0.89453 0.90947 0.20236 0.19285 0.22369 1.17425 0.81429 0.72290 0.71278 0.92086 0.89144 0.89184 0.24375 0.19341 0.18738 1.17426 0.81429 0.72393 0.70678 0.87488 0.91144 0.91506 0.16276 0.21756 0.24046 1.17469 0.81405 0.81303 0.22224 0.74249 0.77462 0.90642 0.13122 0.08996 0.03724 1.17417 0.81431 0.72674 0.71535 0.93068 0.93152 0.88171 0.20774 0.20902 0.16870 0.51269 0.29721 0.51494 0.21246 0.51700 0.27684 0.51186 0.27386 0.51543 0.26734 0.51289 0.25563 0.51041 0.28943 0.51489 0.28692 0.51298 0.30073 0.51522 0.26442 0.51095 0.27350 0.51094 0.27459 0.51038 0.28368 0.51025 0.28337 0.51098 0.27855 0.51396 0.24203 0.51019 0.28538 0.51118 0.27695 0.51377 0.26153 0.50345 0.25188 0.50388 0.25082 0.50568 0.24929 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 O O 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 H H H H H -0.289135 -0.256805 -0.037091 -0.086352 -0.479717 0.024867 -0.500532 -0.436535 -0.039375 -0.748766 -0.752901 -0.741414 0.294051 -0.759958 0.190105 0.272596 0.206157 0.214283 0.217235 0.231478 0.200151 0.198192 0.186287 0.220359 0.215546 0.214475 0.205940 0.206383 0.210464 0.244010 0.204429 0.211869 0.224705 0.244672 0.245300 0.245029 0.00000 2.81695395e-01 5.39196982e-01 6.00051284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7160 1.3705 1.5252 2.1719 -87.3200 -90.4271 -86.8965 -2.0047 -4.9475 -7.3559 0.8945 -2.2125 1.3181 -2.0047 -4.9475 -7.3559 -16.7014 -16.7220 -0.6216 3.3768 -8.1985 8.9917 -3.1812 -4.2996 21.2246 10.4327 -2012.4237 -2014.2071 -478.2524 74.6981 -44.2256 74.6140 15.2083 -35.7383 50.7874 -673.4586 -412.7360 -407.4631 -5.0186 -45.6943 27.1166 0 -620.1212265 8.535E-9 1.646E-5 0.6650306,-1.6449698,0.9799392,-1.4904107,-3.6783708,-5.4689339 C01 [X(C12H22O2)] 0.2816954 0.539197 0.6000513 @ 0.000054350 0.000052804 -0.000048601 -0.000009959 0.000029741 0.000003220 0.000049886 0.000021635 -0.000000460 -0.000052236 -0.000062695 0.000060374 -0.000016238 0.000002948 -0.000010347 -0.000006508 0.000006621 0.000007945 0.000016934 -0.000004917 0.000001658 0.000014742 -0.000006092 0.000008494 -0.000004827 -0.000001830 -0.000007087 -0.000005044 0.000007326 0.000003144 -0.000004312 0.000014115 -0.000006126 -0.000009034 -0.000004557 -0.000006269 -0.000014758 -0.000034501 -0.000006672 0.000025302 -0.000013868 -0.000009335 -0.000005949 -0.000007305 0.000003084 -0.000013060 0.000004590 -0.000008436 0.000007390 0.000001016 0.000005011 0.000008760 -0.000006959 -0.000000205 0.000000996 -0.000000078 0.000001974 -0.000016162 0.000007898 0.000006320 -0.000000111 0.000000244 0.000001452 0.000001859 0.000001817 0.000004848 -0.000001324 0.000001735 -0.000000695 0.000002578 -0.000002992 -0.000003720 -0.000003456 0.000005227 0.000010635 0.000005026 0.000004787 0.000011670 -0.000000799 0.000003721 0.000006059 -0.000003774 0.000001296 -0.000007701 -0.000004140 -0.000011318 -0.000012204 -0.000005435 -0.000007266 -0.000006550 0.000002692 -0.000002514 -0.000008186 0.000006996 -0.000006926 -0.000007585 0.000006024 -0.000003315 -0.000003608 -0.000018056 -0.000002674 0.000004144 -0.000002388 0.000011162 0.000007196 -0.000005966 0.000001121 0.000006560 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000075699 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11029.inp" -scrdir="/scratch/" chk=000075699-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075699 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000278 0.000073 0.161397 0.028915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.609160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.8065965845 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336908 0.000000 2.452429 4.161933 0.000000 1.511950 2.796391 1.546014 0.000000 2.999075 5.137941 1.553022 2.541276 0.000000 3.046019 4.588690 3.042977 2.575649 2.568291 0.000000 2.476758 3.438504 2.581705 1.539637 2.967304 1.546535 0.000000 3.599677 5.516609 2.575800 2.965011 1.547132 1.547950 2.525265 0.000000 2.948358 4.455302 1.562753 2.589321 2.598048 4.496889 3.973604 3.975927 0.000000 4.451356 5.624270 4.468722 3.934054 3.940714 1.542584 2.547699 2.560610 5.979281 0.000000 3.475192 4.124413 2.586057 3.022110 3.975576 5.414069 4.482207 5.161447 1.549770 6.824139 0.000000 4.397525 6.003043 2.572642 3.956728 3.082549 5.436723 5.153681 4.511234 1.549581 6.844714 2.529060 0.000000 1.396019 1.253449 3.677558 2.481409 4.391294 4.071081 3.266151 4.891523 3.934252 5.272582 3.995133 5.457642 0.000000 2.390157 2.469834 4.771356 3.804020 5.190296 4.966352 4.513829 5.756292 4.813352 6.124501 5.011299 6.227120 1.515214 0.000000 3.394318 4.749653 1.114764 2.129972 2.172043 3.401268 2.808836 2.811216 2.173235 4.603438 2.828883 2.779490 4.502649 5.734643 0.000000 2.114319 2.368265 2.205801 1.104016 3.514444 3.519787 2.172300 3.967113 2.842700 4.716621 2.664984 4.255403 2.532089 4.005647 2.473862 0.000000 4.001438 6.124171 2.189818 3.499180 1.105130 3.515470 3.966785 2.177152 2.832337 4.732616 4.284743 2.711852 5.384600 6.130840 2.501418 4.359252 0.000000 2.695350 5.013234 2.178437 2.839643 1.108513 2.846649 3.382221 2.183302 2.817622 4.269559 4.243539 3.419169 4.052901 4.552256 3.085382 3.857937 1.780840 0.000000 2.696911 4.390677 3.393646 2.824557 2.797501 1.110217 2.161731 2.162823 4.628881 2.170830 5.607747 5.651837 3.648082 4.247751 4.037436 3.820956 3.799828 2.622148 0.000000 2.696794 2.968102 3.523547 2.170858 3.971986 2.200862 1.106657 3.499846 4.756556 2.803773 5.058196 6.067748 3.015146 4.229981 3.802732 2.480548 5.015253 4.208681 2.509472 0.000000 3.427373 4.121433 2.863337 2.154038 3.381667 2.178423 1.110880 2.803016 4.298162 2.765035 4.665781 5.313910 4.173603 5.521913 2.636196 2.463013 4.199863 4.066083 3.080578 1.778493 0.000000 4.373000 6.402024 3.530403 3.980819 2.187386 2.188451 3.492186 1.108089 4.779820 2.797328 6.091537 5.132046 5.661177 6.325394 3.817280 5.023832 2.505942 2.507093 2.501390 4.354436 3.813452 0.000000 4.335428 6.020135 2.853449 3.356915 2.185053 2.176609 2.796847 1.111660 4.296943 2.775926 5.340449 4.666147 5.579861 6.610131 2.633603 4.177942 2.495401 3.098956 3.079760 3.816711 2.615451 1.780346 0.000000 2.609913 4.291606 2.167740 2.856343 2.801497 4.626815 4.260792 4.234769 1.109576 6.165482 2.167190 2.169529 3.529975 4.097689 3.074437 3.239575 3.145093 2.565001 4.488934 4.923683 4.827263 4.905544 4.800668 0.000000 4.617164 5.393140 5.101410 4.256309 4.763573 2.202498 2.801230 3.528875 6.562051 1.106365 7.256123 7.588542 5.164302 5.960861 5.293951 4.904163 5.657119 4.973605 2.529579 2.602284 3.108382 3.812926 3.798356 6.679408 0.000000 5.116903 6.503799 5.105850 4.765159 4.265522 2.200048 3.517414 2.818996 6.570728 1.106247 7.577159 7.301656 6.007376 6.677212 5.302071 5.649194 4.927061 4.477289 2.525617 3.817385 3.790790 2.600983 3.127544 6.674514 1.788286 0.000000 5.066333 6.105381 4.649888 4.240871 4.258966 2.194947 2.819343 2.828855 6.210461 1.107646 6.965902 6.967462 5.909325 6.926644 4.514011 4.892140 4.918776 4.826116 3.099781 3.179681 2.577801 3.168224 2.586578 6.579097 1.787683 1.787553 0.000000 4.141628 4.605285 2.826021 3.303588 4.291368 5.602294 4.563958 5.300287 2.203650 6.887355 1.107899 2.844576 4.682750 5.867784 2.617452 2.794030 4.519337 4.802747 5.996562 5.181232 4.478422 6.291311 5.248167 3.098136 7.348360 7.698939 6.852514 0.000000 4.297885 4.857729 3.542073 4.067036 4.785165 6.427490 5.558494 6.094862 2.193911 7.872181 1.105867 2.705950 4.697013 5.498944 3.807393 3.715652 4.949636 4.937860 6.542366 6.109565 5.770443 6.956607 6.303564 2.544832 8.312909 8.583640 8.040651 1.785700 0.000000 2.994713 3.136032 2.905573 2.746386 4.330730 5.300218 4.203979 5.365806 2.222297 6.676188 1.104242 3.509580 3.170838 4.240789 3.287068 2.155031 4.871825 4.475244 5.401214 4.554120 4.504365 6.334075 5.636851 2.502063 6.945471 7.498109 6.895550 1.789057 1.779932 0.000000 4.994707 6.449758 2.814387 4.232625 3.418118 5.629298 5.271595 4.624925 2.202121 6.913115 2.839391 1.108004 6.062239 7.005932 2.561478 4.427609 2.941367 4.039877 6.044178 6.237783 5.197372 5.299669 4.510898 3.099184 7.703434 7.412475 6.858084 2.708253 3.113674 3.882660 0.000000 5.039275 6.463145 3.533916 4.772654 4.107206 6.445070 6.089755 5.579739 2.195357 7.888813 2.712050 1.105766 5.937442 6.576797 3.775689 4.933430 3.739134 4.280748 6.576669 6.932670 6.284908 6.171670 5.770506 2.544961 8.591260 8.351341 8.042501 3.127972 2.418245 3.713272 1.786653 0.000000 4.640396 6.542624 2.877107 4.336309 2.787401 5.331509 5.367520 4.218556 2.219752 6.703101 3.508780 1.104077 5.832081 6.456501 3.203756 4.866833 2.144123 3.005747 5.473232 6.335070 5.604116 4.620626 4.468486 2.506628 7.527709 6.998458 6.887826 3.884385 3.710680 4.387091 1.788935 1.780870 0.000000 2.688022 3.156688 5.075882 4.111940 5.194590 4.660585 4.512266 5.549345 5.347575 5.676745 5.781997 6.701310 2.158578 1.104218 6.061093 4.529980 6.165637 4.466957 3.777683 4.187678 5.593543 5.966310 6.487360 4.618726 5.459544 6.098042 6.591338 6.604995 6.345893 5.098968 7.479672 7.154392 6.774557 0.000000 2.626196 3.201609 4.717278 4.077840 5.078944 5.375372 5.026564 5.896163 4.458222 6.671852 4.744938 5.739166 2.161719 1.103476 5.751953 4.337474 5.888818 4.330418 4.643824 4.955069 6.017492 6.410680 6.784667 3.569813 6.661331 7.150904 7.466662 5.725467 5.059301 4.117356 6.629878 5.959196 5.920653 1.778065 0.000000 3.332955 2.624004 5.691438 4.620847 6.235152 5.879227 5.289557 6.768155 5.658866 6.939068 5.618312 7.098666 2.151422 1.099457 6.592590 4.618124 7.180859 5.638789 5.194177 4.841378 6.242590 7.369378 7.577735 4.977906 6.647196 7.538353 7.719779 6.446925 6.026081 4.722829 7.857593 7.366134 7.414105 1.800348 1.803927 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,5,7,9,6,13,3,4,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6516826 0.6020629 0.3721842 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= 8256 NPrTT= 40830 LenC2= 7804 LenP2D= 25958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.714992263027 -619.856413854102 -0.141421591076 -619.958392401427 -0.101978547325 -619.061950612483 0.896441788944 -620.027951784294 -0.966001171811 -620.113416681623 -0.085464897329 -620.120398154748 -0.006981473126 -620.121013674847 -0.000615520099 -620.121061379152 -0.000047704305 -620.121357329161 -0.000295950009 -620.121356868260 0.000000460901 -620.121357638022 -0.000000769762 -620.121357751873 -0.000000113851 -620.121357793897 -0.000000042024 -620.121357795239 -0.000000001342 -620.121357795324 -0.000000000086 -620.121357795343 -0.000000000018 -620.121357795 17 6.168776075993e+02 -3.419523374646e+03 1.194717812667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.30D+02 4.13D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 2.84D+01 1.03D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 5.68D-02 3.32D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.28D-05 3.10D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 7.60D-10 2.55D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 3.63D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.617 -1.664 140.010 0.002 -1.741 117.600 192.144 -7.249 219.234 1.800 -9.460 219.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.800S Fri Jun 9 15:07:06 2017 -18.79531 -18.75458 -10.02536 -9.94870 -9.90560 -9.90083 -9.89779 -9.89546 -9.89113 -9.88594 -9.88470 -9.87882 -9.87826 -9.87665 -0.99761 -0.92174 -0.76164 -0.72048 -0.69339 -0.66862 -0.66009 -0.60909 -0.60462 -0.55989 -0.53720 -0.51998 -0.49679 -0.46087 -0.44237 -0.42500 -0.41843 -0.40094 -0.39667 -0.38398 -0.37923 -0.37652 -0.36775 -0.35953 -0.34671 -0.34144 -0.34021 -0.33096 -0.32985 -0.32326 -0.30823 -0.30081 -0.29409 -0.29285 -0.28607 -0.27362 -0.26689 -0.26197 -0.24852 -0.24156 -0.22165 -0.04023 0.05372 0.08184 0.08706 0.09427 0.10033 0.10398 0.11352 0.11980 0.12675 0.13108 0.13731 0.13826 0.14658 0.15089 0.15456 0.15549 0.16434 0.16752 0.16885 0.17403 0.17677 0.18034 0.18523 0.19402 0.19628 0.20025 0.21197 0.21778 0.21932 0.22511 0.23198 0.23837 0.24533 0.25391 0.25973 0.26243 0.27443 0.28067 0.28424 0.28533 0.29849 0.30797 0.32176 0.33035 0.34358 0.34790 0.35153 0.36093 0.36837 0.37837 0.38439 0.39037 0.39885 0.42093 0.43179 0.44600 0.46014 0.48052 0.48376 0.48955 0.51156 0.51589 0.52077 0.52740 0.55225 0.57310 0.57429 0.57868 0.64042 0.66223 0.68197 0.69709 0.74295 0.75929 0.80233 0.83699 0.84731 0.85355 0.88526 0.89103 0.89679 0.91537 0.94897 0.96540 0.98950 1.01723 1.03445 1.05254 1.05734 1.06664 1.07173 1.07685 1.08388 1.09779 1.10953 1.12004 1.13846 1.14307 1.16446 1.17467 1.18111 1.19399 1.22274 1.22366 1.24556 1.27556 1.30891 1.33539 1.34719 1.44764 1.48544 1.51715 1.68325 1.79095 22.37495 22.45067 22.55770 22.60317 22.61367 22.61896 22.65389 22.65993 22.67605 22.69274 22.71067 22.71359 41.53415 41.54136 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 O O 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 H H H H H -0.289112 -0.256825 -0.037294 -0.086418 -0.479541 0.024797 -0.500401 -0.436739 -0.039214 -0.748735 -0.753040 -0.741418 0.293975 -0.759922 0.190134 0.272550 0.206144 0.214295 0.217285 0.231475 0.200178 0.198200 0.186362 0.220340 0.215541 0.214458 0.205950 0.206431 0.210491 0.244046 0.204447 0.211863 0.224693 0.244688 0.245277 0.245037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.289112 -0.256825 0.152839 0.186132 -0.059102 0.242082 -0.068747 -0.052177 0.181126 -0.112785 -0.092071 -0.100416 0.293975 -0.024920 0.00000 1.51432553e-01 -5.54031251e-01 6.32592026e-01 1.40616885e+02 -1.66434489e+00 1.40010210e+02 1.50677800e-03 -1.74066479e+00 1.17600057e+02 -40.0761 -5.4782 -0.0004 0.0005 0.0007 5.9991 11.0992 25.6200 45.3732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.8869 25.5196 45.3531 66.8254 74.8126 104.1518 155.4445 186.2067 200.8559 213.1416 216.9607 229.4442 245.0015 298.0874 307.3880 319.7177 358.3275 410.0402 422.4065 428.2239 442.3844 502.3550 550.6722 569.7490 604.4982 651.4331 763.7001 784.5759 818.0404 859.3080 876.6581 890.5751 907.3081 915.4901 938.2892 953.0079 957.5640 983.8492 996.6917 1012.9232 1028.3020 1039.5011 1065.9020 1083.5914 1103.6746 1124.0846 1145.5519 1153.2623 1173.0973 1197.1506 1213.4224 1217.7682 1241.3073 1268.5355 1275.1636 1295.6500 1308.3162 1319.2500 1323.1047 1328.4732 1337.0678 1345.8426 1353.8692 1373.6987 1379.6142 1380.4501 1387.1368 1397.8398 1451.0422 1452.8827 1455.1261 1462.0494 1467.0326 1470.3250 1474.3400 1477.3548 1478.4657 1483.0137 1497.8541 1641.2921 2929.1311 2948.0512 2961.7260 2964.1484 2967.4322 2970.4094 2975.0745 2979.6957 2983.6489 3006.1512 3019.5905 3035.7046 3047.0946 3050.7610 3056.7182 3058.6261 3064.1043 3065.2476 3073.8989 3078.6250 3094.4915 3141.3392 1.0950 7.3625 2.5377 2.8803 2.7812 2.9598 2.9134 3.1420 1.8630 1.2485 1.1866 1.8553 1.7016 2.3199 2.5842 2.8192 2.6330 2.1010 2.7416 2.2973 2.2357 2.6071 3.3481 3.5716 3.8878 3.6163 2.8201 2.3673 1.9726 2.6478 1.6904 3.2761 2.2521 1.2450 1.4805 1.7022 1.5611 1.8181 1.8388 1.8339 2.0773 1.6622 1.2753 1.8598 2.7720 2.0330 2.0446 2.1477 1.7924 2.2049 2.3883 1.4354 1.2980 1.3065 1.4583 1.3326 1.3071 1.4770 1.3219 1.3783 1.4063 1.7790 1.4478 1.4501 1.2202 1.2537 1.2491 1.2052 1.0857 1.0662 1.0478 1.0757 1.0806 1.0681 1.0473 1.0508 1.0544 1.0556 1.0477 9.0280 1.0807 1.0642 1.0631 1.0424 1.0369 1.0412 1.0747 1.0733 1.0699 1.0367 1.0963 1.0982 1.0885 1.0980 1.0984 1.0988 1.0992 1.0977 1.0988 1.0980 1.0973 1.1009 0.0010 0.0028 0.0031 0.0076 0.0092 0.0189 0.0415 0.0642 0.0443 0.0334 0.0329 0.0575 0.0602 0.1215 0.1439 0.1698 0.1992 0.2081 0.2882 0.2482 0.2578 0.3876 0.5982 0.6831 0.8370 0.9042 0.9691 0.8586 0.7777 1.1519 0.7654 1.5309 1.0923 0.6148 0.7679 0.9109 0.8434 1.0368 1.0762 1.1086 1.2942 1.0582 0.8537 1.2866 1.9895 1.5135 1.5808 1.6829 1.4533 1.8618 2.0719 1.2541 1.1783 1.2387 1.3971 1.3180 1.3182 1.5145 1.3635 1.4332 1.4812 1.8985 1.5636 1.6122 1.3683 1.4076 1.4161 1.3875 1.3468 1.3260 1.3071 1.3547 1.3702 1.3605 1.3413 1.3512 1.3580 1.3678 1.3849 14.3290 5.4632 5.4492 5.4945 5.3962 5.3796 5.4128 5.6043 5.6143 5.6116 5.5196 5.8896 5.9626 5.9547 6.0210 6.0468 6.0566 6.0805 6.0764 6.1171 6.1315 6.1912 6.4008 1.2113 1.6623 0.0536 0.8409 0.7760 0.6891 1.8369 3.8691 2.1513 0.1364 0.7551 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