Gaussian 09 GINC-KIMIK2064 CBGUSER 000203104 EM64L-G09RevD.01 6-Nov-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 262.15349999999984 0 1 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12037.inp" -scrdir="/scratch/" chk=000203104.chk nprocshared=4 mem=3GB #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 000203104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 20 20 7 11 9 12 8 27 10 18 18 17 18 36 8 9 21 10 22 23 24 25 26 12 13 14 15 28 16 29 16 30 31 19 32 33 20 34 35 37 38 39 1.4631 1.3875 1.4534 1.3851 1.4311 1.0042 1.454 1.3886 1.2192 1.4863 1.3878 1.0214 1.5442 1.5308 1.1133 1.5359 1.1153 1.1038 1.108 1.1118 1.1042 1.4133 1.3965 1.3971 1.3994 1.0875 1.3991 1.0881 1.3993 1.0889 1.089 1.5356 1.1174 1.1142 1.5244 1.11 1.1094 1.0956 1.0977 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 10 17 17 18 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 23 4 4 4 8 8 25 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 6 6 6 19 19 32 4 4 5 17 17 17 20 20 34 19 19 19 37 37 38 1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 27 18 18 36 36 8 9 21 9 21 21 7 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 19 32 33 32 33 33 5 6 6 20 34 35 34 35 35 37 38 39 38 39 39 113.7685 113.2971 110.2202 117.2652 118.8256 116.3911 118.2254 103.7185 110.4464 106.9948 112.0286 112.0252 111.2499 102.582 111.4307 109.072 111.3267 111.819 110.3753 110.1041 107.9404 102.8762 112.769 112.1421 110.4771 110.8012 100.5128 109.3659 112.203 112.2237 111.1261 122.3576 116.8811 120.7537 122.1265 117.3654 120.4826 118.4252 119.973 121.6018 118.5429 119.8017 121.6554 120.8838 119.3181 119.7977 120.9008 119.3135 119.7851 113.0036 108.7813 106.9638 109.9859 110.9287 106.9476 123.3372 108.5459 127.9577 113.0578 108.5599 109.9868 109.6653 110.0552 105.2069 112.1226 110.9523 111.8938 106.8702 107.6355 107.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 9 9 27 27 27 18 18 18 10 10 18 18 18 36 36 36 17 17 36 36 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 3 3 3 7 7 7 22 22 22 1 1 13 13 1 1 12 12 2 2 11 11 11 11 28 28 12 12 29 29 13 13 30 30 6 6 6 32 32 32 33 33 33 17 17 17 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 18 18 17 17 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 9 21 12 13 7 23 24 11 14 7 10 22 8 25 26 5 6 19 32 33 19 32 33 4 5 4 5 3 10 22 3 10 22 3 10 22 2 23 24 2 23 24 2 23 24 4 25 26 4 25 26 4 25 26 2 14 2 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 20 34 35 20 34 35 20 34 35 37 38 39 37 38 39 37 38 39 -163.365 -43.1629 78.0629 14.8948 -166.0991 -47.4919 75.9918 -167.187 19.3187 -162.5104 168.748 49.5441 -72.5597 71.123 -170.0848 -53.098 -0.9277 -176.6674 89.1715 -33.2791 -148.4696 -61.9588 175.5906 60.4001 -164.2402 20.2744 -13.6378 170.8768 -177.4734 -58.1969 65.7836 63.4041 -177.3194 -53.3388 -62.4299 56.8467 -179.1728 60.6668 -59.9548 174.5668 175.7462 55.1246 -70.3539 -57.9972 -178.6188 55.9027 -99.0774 149.462 23.4973 147.0651 35.6045 -90.3602 22.2706 -89.19 144.8453 -1.7596 -179.8747 179.272 1.157 -179.7263 0.359 -0.7033 179.382 -178.8216 1.244 -0.619 179.4465 -0.2567 179.9741 179.6566 -0.1126 -0.3387 179.9383 179.5945 -0.1286 0.7891 -179.4892 -179.4428 0.2789 69.5522 -168.528 -53.9112 -168.6725 -46.7527 67.8641 -50.562 71.3578 -174.0253 -65.1556 175.431 55.8971 173.5471 54.1337 -65.4003 58.2701 -61.1433 179.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10163 LenP2D= 31885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00222 0.00300 0.00353 0.00413 0.00704 0.00866 0.00960 0.01437 0.01598 0.01827 0.01866 0.01983 0.02006 0.02097 0.02099 0.02105 0.02114 0.02116 0.02119 0.03461 0.04001 0.04283 0.04513 0.04780 0.04810 0.04896 0.05217 0.05280 0.05379 0.05499 0.05585 0.05715 0.05969 0.06133 0.07137 0.07921 0.08235 0.08484 0.09525 0.11090 0.11475 0.11907 0.12348 0.12733 0.14739 0.15755 0.15904 0.15974 0.15999 0.16000 0.16002 0.16018 0.16045 0.16651 0.18218 0.19748 0.20965 0.21479 0.21810 0.22000 0.22022 0.22140 0.23050 0.23580 0.24488 0.24815 0.25063 0.25664 0.27442 0.28559 0.29099 0.29714 0.30009 0.31777 0.32000 0.32131 0.32268 0.32465 0.32650 0.32780 0.32837 0.33029 0.33261 0.33695 0.33966 0.34076 0.34096 0.34231 0.34901 0.34937 0.35013 0.35084 0.35698 0.36624 0.37354 0.39115 0.41872 0.42012 0.43968 0.44290 0.45499 0.45956 0.46318 0.46480 0.46558 0.48989 0.50569 0.52249 0.82465 1.02947 RFO step: Lambda=-5.36325897D-09. 1 2 0.00037477 0.00000017 0.00000007 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.80981 2.67555 2.79745 2.66840 2.75509 1.90480 2.82119 2.64787 2.39942 2.78533 2.58322 1.92900 2.90823 2.89635 2.09601 2.91511 2.10415 2.09429 2.07510 2.07924 2.09153 2.68846 2.66331 2.66443 2.66799 2.06886 2.66734 2.06843 2.67685 2.06906 2.06908 2.92348 2.08460 2.09295 2.91737 2.09363 2.09096 2.09058 2.08718 2.09170 1.98646 1.97749 1.86809 2.04885 2.13979 2.09802 2.04486 1.86047 1.91492 1.89584 1.95702 1.92745 1.90684 1.83280 1.97794 1.94963 1.92688 1.89138 1.88369 1.92164 1.90768 1.85721 1.92309 1.92952 1.92359 1.98482 1.79120 1.90550 1.92383 1.92038 1.93489 2.12888 2.05796 2.09634 2.13073 2.06104 2.09140 2.09266 2.06938 2.12112 2.09445 2.06541 2.12329 2.09506 2.08829 2.09981 2.09613 2.08803 2.09899 1.97930 1.86467 1.89238 1.92074 1.91706 1.88687 2.17124 1.92287 2.18898 1.98295 1.87749 1.90007 1.91310 1.92261 1.86336 1.94650 1.93688 1.94111 1.87070 1.88708 1.87851 -2.90237 -0.77960 1.30377 0.24655 -2.89208 -0.82160 1.29313 -2.91313 0.28391 -2.86377 2.83161 0.72715 -1.40514 1.21936 -2.98614 -0.93252 -0.16306 2.99322 1.81666 -0.30253 -2.33241 -1.28947 2.87452 0.84464 3.12186 -0.00486 -0.05417 3.10230 3.08301 -1.06232 0.99725 0.98718 3.12505 -1.09857 -1.14386 0.99400 3.05357 1.08480 -1.02068 3.13192 -3.13456 1.04314 -1.08744 -0.99181 -3.09729 1.05531 -1.54247 2.74043 0.60126 2.69040 0.69012 -1.44905 0.62612 -1.37416 2.76985 0.02277 -3.11263 -3.12185 0.02594 3.12394 -0.00971 -0.01475 3.13478 3.13223 0.00000 -0.01531 3.13564 -0.00697 3.14157 3.12645 -0.00820 -0.00636 -3.13996 3.12556 -0.00804 0.01760 -3.13203 -3.13099 0.00257 1.09210 -3.07025 -1.05728 -3.10363 -0.98280 1.03018 -1.02825 1.09258 3.10556 -1.10169 3.09708 1.00639 3.08065 0.99624 -1.09446 1.03529 -1.04912 -3.13981 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00002 -0.00003 0.00000 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00003 0.00008 0.00003 0.00004 -0.00007 -0.00002 -0.00003 -0.00003 0.00003 0.00004 0.00001 0.00006 0.00001 0.00007 -0.00007 -0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00007 0.00002 0.00000 -0.00007 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00021 -0.00020 -0.00022 0.00020 0.00018 0.00010 0.00011 0.00008 -0.00012 -0.00012 0.00041 0.00045 0.00046 -0.00037 -0.00041 -0.00038 -0.00008 -0.00004 0.00081 0.00083 0.00083 0.00084 0.00085 0.00086 -0.00008 -0.00004 -0.00010 -0.00007 -0.00022 -0.00020 -0.00032 -0.00018 -0.00017 -0.00029 -0.00025 -0.00023 -0.00035 0.00005 0.00006 0.00002 0.00002 0.00003 0.00000 0.00010 0.00011 0.00008 -0.00002 -0.00003 0.00001 -0.00005 -0.00007 -0.00002 0.00004 0.00002 0.00007 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 0.00005 0.00007 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00021 0.00024 0.00021 0.00021 0.00024 0.00021 0.00021 0.00024 0.00021 2.80986 2.67554 2.79748 2.66837 2.75497 1.90485 2.82115 2.64782 2.39945 2.78532 2.58324 1.92900 2.90825 2.89632 2.09601 2.91518 2.10417 2.09428 2.07510 2.07924 2.09154 2.68848 2.66329 2.66441 2.66800 2.06886 2.66735 2.06843 2.67684 2.06906 2.06908 2.92348 2.08459 2.09296 2.91738 2.09362 2.09097 2.09059 2.08717 2.09169 1.98642 1.97751 1.86806 2.04892 2.13982 2.09806 2.04479 1.86046 1.91489 1.89581 1.95705 1.92749 1.90685 1.83287 1.97795 1.94969 1.92680 1.89137 1.88364 1.92164 1.90767 1.85718 1.92310 1.92955 1.92359 1.98489 1.79121 1.90550 1.92376 1.92035 1.93490 2.12887 2.05798 2.09634 2.13074 2.06104 2.09139 2.09267 2.06938 2.12110 2.09446 2.06541 2.12327 2.09506 2.08828 2.09982 2.09613 2.08802 2.09900 1.97928 1.86463 1.89244 1.92076 1.91705 1.88686 2.17125 1.92289 2.18895 1.98294 1.87750 1.90007 1.91307 1.92262 1.86337 1.94652 1.93688 1.94110 1.87067 1.88708 1.87854 -2.90258 -0.77980 1.30354 0.24675 -2.89190 -0.82149 1.29324 -2.91304 0.28379 -2.86389 2.83202 0.72760 -1.40468 1.21899 -2.98655 -0.93290 -0.16314 2.99317 1.81748 -0.30170 -2.33158 -1.28863 2.87538 0.84550 3.12179 -0.00490 -0.05427 3.10223 3.08279 -1.06252 0.99693 0.98700 3.12487 -1.09886 -1.14410 0.99377 3.05322 1.08484 -1.02063 3.13195 -3.13454 1.04318 -1.08744 -0.99172 -3.09718 1.05539 -1.54249 2.74039 0.60127 2.69035 0.69005 -1.44907 0.62616 -1.37414 2.76992 0.02273 -3.11267 -3.12187 0.02592 3.12398 -0.00968 -0.01473 3.13479 3.13224 0.00001 -0.01530 3.13566 -0.00697 3.14158 3.12645 -0.00818 -0.00634 -3.13995 3.12557 -0.00804 0.01759 -3.13205 -3.13101 0.00254 1.09218 -3.07020 -1.05720 -3.10360 -0.98280 1.03020 -1.02823 1.09258 3.10558 -1.10148 3.09732 1.00660 3.08086 0.99648 -1.09425 1.03550 -1.04888 -3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002148 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 20 20 7 11 9 12 8 27 10 18 18 17 18 36 8 9 21 10 22 23 24 25 26 12 13 14 15 28 16 29 16 30 31 19 32 33 20 34 35 37 38 39 1.4869 1.4158 1.4803 1.4121 1.4579 1.008 1.4929 1.4012 1.2697 1.4739 1.367 1.0208 1.539 1.5327 1.1092 1.5426 1.1135 1.1082 1.0981 1.1003 1.1068 1.4227 1.4094 1.41 1.4118 1.0948 1.4115 1.0946 1.4165 1.0949 1.0949 1.547 1.1031 1.1075 1.5438 1.1079 1.1065 1.1063 1.1045 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 8 10 17 17 18 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 23 4 4 4 8 8 25 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 6 6 6 19 19 32 4 4 5 17 17 17 20 20 34 19 19 19 37 37 38 1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 27 18 18 36 36 8 9 21 9 21 21 7 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 19 32 33 32 33 33 5 6 6 20 34 35 34 35 35 37 38 39 38 39 39 113.8159 113.3016 107.0335 117.3903 122.6009 120.2078 117.1618 106.5972 109.7168 108.6238 112.1289 110.435 109.2538 105.0118 113.3275 111.7053 110.402 108.3683 107.9274 110.1017 109.3021 106.4105 110.1851 110.5535 110.2137 113.722 102.628 109.1769 110.2271 110.0299 110.8608 121.9757 117.9125 120.1116 122.0817 118.0891 119.8283 119.9003 118.5667 121.5314 120.0033 118.3391 121.6554 120.0383 119.6503 120.3101 120.0996 119.6356 120.2632 113.4053 106.8379 108.4253 110.0504 109.8392 108.1095 124.4027 110.1722 125.4192 113.6148 107.572 108.8659 109.6123 110.1573 106.7626 111.5261 110.9749 111.2173 107.1833 108.1219 107.6308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 12 12 12 9 9 27 27 27 18 18 18 10 10 18 18 18 36 36 36 17 17 36 36 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 3 3 3 7 7 7 22 22 22 1 1 13 13 1 1 12 12 2 2 11 11 11 11 28 28 12 12 29 29 13 13 30 30 6 6 6 32 32 32 33 33 33 17 17 17 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 18 18 17 17 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 9 21 12 13 7 23 24 11 14 7 10 22 8 25 26 5 6 19 32 33 19 32 33 4 5 4 5 3 10 22 3 10 22 3 10 22 2 23 24 2 23 24 2 23 24 4 25 26 4 25 26 4 25 26 2 14 2 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 20 34 35 20 34 35 20 34 35 37 38 39 37 38 39 37 38 -166.2937 -44.668 74.7003 14.1262 -165.7042 -47.074 74.0907 -166.91 16.267 -164.0821 162.2396 41.6626 -80.5086 69.8643 -171.093 -53.4292 -9.3429 171.4987 104.0872 -17.3335 -133.6371 -73.8814 164.698 48.3943 178.8695 -0.2784 -3.1037 177.7484 176.6434 -60.8662 57.1384 56.5615 179.0519 -62.9435 -65.5382 56.9522 174.9568 62.1544 -58.4808 179.446 -179.5973 59.7675 -62.3057 -56.8267 -177.4619 60.4649 -88.3772 157.015 34.4496 154.1487 39.5409 -83.0245 35.874 -78.7338 158.7007 1.3046 -178.3404 -178.8686 1.4863 178.9888 -0.5566 -0.8449 179.6097 179.4638 0.0 -0.8771 179.6591 -0.3994 179.9989 179.1322 -0.4696 -0.3642 -179.9065 179.0814 -0.4609 1.0086 -179.452 -179.3923 0.1471 62.573 -175.9126 -60.5775 -177.8248 -56.3103 59.0248 -58.9141 62.6003 177.9354 -63.1223 177.4497 57.6617 176.5082 57.0802 -62.7078 59.3179 -60.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892746 0.000000 3.576373 4.174679 0.000000 3.804035 6.117832 3.290060 0.000000 5.249986 6.764268 2.787549 2.296827 0.000000 5.886659 7.966849 4.634425 2.253880 2.343909 0.000000 1.463098 2.446446 2.322780 3.745770 4.541324 5.718418 0.000000 2.365770 3.823388 1.431059 2.461531 3.050777 4.242684 1.544215 0.000000 2.459423 1.453382 2.845204 4.936595 5.395351 6.641390 1.530789 2.549734 0.000000 2.815167 4.986939 2.452139 1.453998 2.738494 3.609325 2.543352 1.535876 3.909296 0.000000 1.387524 2.449118 4.689075 5.173834 6.606701 7.229003 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85935 0.94121 0.91637 1.05175 1.15466 1.23948 0.26915 0.34206 0.38792 1.13231 0.85935 0.94553 0.89947 1.05119 1.11262 1.28095 0.23494 0.29546 0.43547 1.13225 0.85957 0.93500 0.91284 1.08901 1.15283 1.22742 0.31715 0.39864 0.44849 1.13231 0.85938 0.94547 0.87511 1.03103 1.21118 1.20818 0.21649 0.39400 0.40026 1.13238 0.85934 0.96239 0.84122 1.24811 1.08479 1.10072 0.44551 0.29679 0.31752 1.15917 0.83116 0.82623 0.71777 0.97473 1.06396 1.06498 0.15923 0.27678 0.28421 1.17443 0.81393 0.74749 0.56575 0.89182 0.77672 0.88645 0.03993 0.04128 0.13018 1.17442 0.81400 0.74658 0.56131 0.87240 0.79676 0.88966 0.09800 0.04346 0.12023 1.17436 0.81409 0.74677 0.62768 0.70019 0.93386 0.97373 0.04305 0.13272 0.21175 1.17440 0.81407 0.74836 0.63666 0.78052 0.95328 0.86461 0.07370 0.18354 0.13646 1.17432 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0.27295 0.51140 0.27920 0.51125 0.26576 0.49171 0.18832 0.51578 0.27797 0.51309 0.25362 0.51390 0.26990 -4.4020 2.2034 -1.6448 5.1902 -96.2378 -119.0470 -119.8841 -2.8185 4.5508 2.4805 15.4852 -7.3240 -8.1611 -2.8185 4.5508 2.4805 -92.3101 26.7095 29.7932 19.8876 37.4270 -38.1835 -4.3293 10.3486 -6.1376 -7.1412 -10016.6038 -1132.4971 -482.4770 0.2584 -5.0971 47.9274 178.1261 -44.4250 201.3609 -2071.6068 -2020.6555 -275.5269 32.2644 -60.2847 -12.6126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922554 0.000000 3.674430 4.182729 0.000000 4.016728 6.267576 3.310284 0.000000 5.392032 6.753022 2.691254 2.363463 0.000000 6.214103 8.249137 4.653919 2.270024 2.343647 0.000000 1.486888 2.469843 2.378303 3.831167 4.548731 5.885700 0.000000 2.426215 3.846956 1.457932 2.541930 3.089505 4.412800 1.538971 0.000000 2.469340 1.480346 2.831101 5.050915 5.377114 6.897720 1.532682 2.548449 0.000000 2.893458 4.999915 2.507266 1.492911 2.825663 3.649431 2.530470 1.542611 3.905815 0.000000 1.415842 2.480291 4.788957 5.425816 6.755100 7.624552 2.432200 3.715618 2.781262 4.274808 0.000000 2.482328 1.412056 4.985470 6.378906 7.324309 8.511775 2.791721 4.258359 2.416418 5.131838 1.422670 0.000000 2.420564 3.758622 6.052717 6.119186 7.763792 8.323858 3.720971 4.846529 4.179475 5.109815 1.409363 2.453999 0.000000 3.759509 2.420063 6.361688 7.736393 8.731882 9.891612 4.191917 5.667706 3.705679 6.490243 2.451007 1.409953 2.831222 0.000000 3.719036 4.238477 7.228504 7.525272 9.104733 9.731285 4.860729 6.121903 5.033026 6.475384 2.442007 2.826954 1.411841 2.450371 0.000000 4.238664 3.717961 7.359078 8.235814 9.532451 10.439499 5.047531 6.464531 4.844124 7.065203 2.823500 2.443488 2.449914 1.411497 1.416528 0.000000 7.548617 9.355752 5.485696 3.678275 2.904376 1.473933 7.070240 5.549705 7.947243 4.951110 8.958228 9.752372 9.728867 11.149562 11.129589 11.777462 0.000000 5.135303 6.997121 3.331525 1.401191 1.269720 1.366983 4.632775 3.152754 5.653902 2.473223 6.548204 7.338492 7.377037 8.734659 8.768231 9.370918 2.492439 0.000000 8.557640 10.431299 6.498395 4.580438 3.815397 2.525348 8.074370 6.609234 9.073915 5.778532 9.972314 10.803821 10.692814 12.196013 12.099854 12.790485 1.547041 3.481133 0.000000 9.016370 11.194584 7.507360 5.019384 4.922990 3.104140 8.763756 7.360532 9.893772 6.320509 10.411003 11.391912 10.951184 12.747793 12.358144 13.190919 2.586530 4.257430 1.543807 0.000000 2.120006 2.688991 2.675608 4.221246 4.793386 6.283492 1.109160 2.188749 2.168065 2.757346 2.808153 3.028799 4.012305 4.310625 5.053425 5.171306 7.445181 4.979642 8.283535 8.978783 0.000000 2.621117 4.155240 2.136850 2.612231 3.350872 4.282776 2.165233 1.113470 2.802613 2.162612 3.871626 4.479770 4.910028 5.857035 6.190089 6.590494 5.411904 3.217524 6.647364 7.350881 3.093597 0.000000 2.712825 2.122317 3.219348 5.127906 5.541235 6.846628 2.179344 2.800909 1.108248 4.228077 3.028696 2.795972 4.305114 3.992887 5.157694 5.033127 7.873681 5.716906 9.126337 9.922088 3.091426 2.596925 0.000000 3.427862 2.077437 2.507861 5.347771 5.185655 6.991155 2.176396 2.822531 1.098098 4.232850 3.820439 3.312272 5.228389 4.489062 6.040575 5.735080 7.890513 5.703355 8.983986 9.945709 2.511695 3.211724 1.809699 0.000000 2.414644 4.974632 3.413911 2.039026 3.872544 4.292941 2.626572 2.182645 4.107756 1.100285 3.723277 4.800148 4.318323 6.072084 5.702228 6.450308 5.698428 3.315886 6.472894 6.797590 2.837204 2.625753 4.411633 4.665898 0.000000 3.582752 5.340209 2.612035 2.130566 2.772383 3.925835 2.973260 2.184995 4.335157 1.106790 4.854362 5.580129 5.721663 6.907807 7.026814 7.538167 5.083872 2.710405 5.675972 6.290225 2.792762 3.063340 4.867631 4.468385 1.817392 0.000000 4.398236 5.185836 1.007977 2.951031 1.742989 3.883417 3.239956 2.000636 3.819742 2.546431 5.622909 5.938285 6.813252 7.327480 8.053285 8.275074 4.581319 2.595585 5.556199 6.640960 3.485486 2.521402 4.109336 3.487146 3.607297 2.531363 0.000000 2.611790 4.635294 6.253771 5.724115 7.613678 7.882197 4.061330 4.916947 4.797080 4.892424 2.158821 3.436596 1.094794 3.925745 2.192839 3.452191 9.326728 7.061927 10.236589 10.356169 4.383596 4.920229 4.863143 5.844714 3.959294 5.561080 6.893528 0.000000 4.634926 2.609707 6.774407 8.513241 9.287627 10.617032 4.805778 6.282073 4.044976 7.233831 3.432780 2.156664 3.925473 1.094564 3.453049 2.193633 11.812161 9.414163 12.874985 13.517410 4.862124 6.499175 4.359146 4.625950 6.927612 7.583624 7.771357 5.019788 0.000000 4.591852 5.333302 8.194153 8.189766 9.924554 10.371487 5.835030 7.017651 6.096194 7.228754 3.431889 3.921838 2.172915 3.443741 1.094901 2.184225 11.800528 9.490317 12.734219 12.878892 6.014953 7.046039 6.176067 7.117458 6.361687 7.793462 8.977503 2.526113 4.363905 0.000000 5.333483 4.590892 8.398694 9.327720 10.615468 11.532505 6.110895 7.544960 5.817944 8.152806 3.918397 3.432979 3.443218 2.172454 2.183730 1.094910 12.871466 10.465530 13.883744 14.273594 6.190389 7.665723 5.991267 6.652904 7.526539 8.601648 9.329789 4.362660 2.527437 2.520910 0.000000 7.522322 9.014484 4.989188 3.911966 2.463656 2.081179 6.849588 5.322097 7.575258 4.973991 8.912525 9.562008 9.816267 10.969755 11.192225 11.715922 1.103122 2.553507 2.186413 3.531928 7.213590 5.227511 7.520050 7.381566 5.867071 5.040208 4.035263 9.532518 11.546637 11.942292 12.805466 0.000000 8.059199 9.911801 6.188452 4.295958 3.776532 2.105005 7.685414 6.162600 8.484994 5.660383 9.447263 10.269929 10.163722 11.650610 11.556661 12.239523 1.107539 3.264440 2.187002 2.832475 8.177080 5.839490 8.276526 8.481054 6.330958 5.949003 5.338239 9.724704 12.328856 12.192786 13.326588 1.789705 0.000000 9.490438 11.214173 7.171534 5.562240 4.491144 3.446956 8.921824 7.432258 9.823678 6.727589 10.904719 11.672324 11.679801 13.074992 13.083346 13.727094 2.157706 4.360227 1.107902 2.181509 9.139818 7.443779 9.851074 9.649153 7.484241 6.601245 6.191187 11.258781 13.709864 13.746068 14.821521 2.466076 2.506795 0.000000 8.300106 10.076507 6.119415 4.439059 3.495678 2.781403 7.723308 6.326515 8.770614 5.430922 9.699436 10.483349 10.460376 11.868866 11.851631 12.496064 2.173634 3.354458 1.106491 2.187453 7.793147 6.548790 8.954905 8.625331 6.163889 5.128325 5.175892 10.050309 12.520818 12.512812 13.582893 2.503106 3.092494 1.777322 0.000000 6.221121 8.521803 5.262706 2.352405 3.220648 1.020782 6.135161 4.755599 7.234746 3.833816 7.603222 8.620693 8.141483 9.960221 9.549517 10.376238 2.174507 2.045641 2.978119 3.038547 6.567708 4.543121 7.138016 7.469937 4.230762 4.237003 4.609503 7.581378 10.761375 10.098481 11.458793 3.002053 2.472981 3.960448 3.342759 0.000000 8.294451 10.627315 7.170434 4.389700 4.759731 2.843999 8.168266 6.847002 9.393298 5.669357 9.662208 10.714467 10.112712 12.038601 11.509467 12.400858 2.889894 3.903910 2.204666 1.106288 8.360921 6.869167 9.451357 9.540853 6.012078 5.669906 6.389104 9.466432 12.854665 11.982121 13.472344 3.894213 3.243977 3.111617 2.545738 2.520720 0.000000 9.881265 12.045592 8.325084 5.917694 5.728210 4.117170 9.603576 8.235883 10.772560 7.130527 11.266708 12.246383 11.790247 13.594996 13.189026 14.029573 3.541411 5.164560 2.196348 1.104486 9.727967 8.313125 10.867080 10.790395 7.592163 6.974913 7.441721 11.182168 14.361988 13.693004 15.106803 4.364825 3.830860 2.514713 2.541533 4.076184 1.779248 0.000000 9.454942 11.681510 8.060615 5.493755 5.509061 3.462033 9.281577 7.850157 10.351631 6.897546 10.840991 11.849803 11.339058 13.198756 12.743874 13.609996 2.843219 4.767304 2.201221 1.106879 9.606764 7.689868 10.267210 10.446011 7.335794 7.014999 7.211344 10.710752 13.985055 13.234840 14.689863 3.841432 2.639834 2.555661 3.113851 3.256303 1.791873 1.784836 0.000000 1.0574167 0.1082874 0.0999010 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 9989 LenP2D= 31339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.154615725426 -974.171572262392 -0.016956536965 -974.438773870595 -0.267201608203 -974.447614510694 -0.008840640099 -974.527647857016 -0.080033346322 -974.530735620714 -0.003087763698 -974.531083783300 -0.000348162586 -974.531166431866 -0.000082648566 -974.531173644852 -0.000007212986 -974.531149950434 0.000023694418 -974.531152796435 -0.000002846001 -974.531152339901 0.000000456534 -974.531152960059 -0.000000620158 -974.531152978619 -0.000000018560 -974.531152979379 -0.000000000760 -974.531152979407 -0.000000000028 -974.531152979470 -0.000000000063 -974.531152979 17 9.707230304822e+02 -5.369006190184e+03 1.878438021199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73186091e+00 8.66896625e-01 -6.47129527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 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 1 1 -0.006394190 0.003530892 -0.003953832 0.007927707 -0.009156539 0.006062520 -0.012232565 -0.024020436 0.015099748 -0.008932305 0.013473197 -0.012610894 -0.008460733 -0.049665457 0.041186436 -0.011884973 -0.006781485 0.015653245 -0.012792276 0.000290076 -0.006040323 0.005552057 -0.001217602 0.011873164 -0.003222758 -0.014004582 0.010488062 0.010665922 0.015190670 -0.005436244 0.003467092 0.004092174 -0.004323648 0.005211725 0.003507827 0.001053211 0.003704919 0.001339555 -0.001388913 0.002710662 0.002262623 -0.000447151 0.001609059 0.012532592 -0.004513468 0.013242964 -0.001216229 -0.000815543 0.004444799 -0.012556959 -0.005999091 0.000735072 0.043786351 -0.051648852 -0.004892836 -0.004673742 0.006965740 -0.003909781 0.005684885 0.000461136 -0.003338892 -0.006248125 -0.001859075 0.005346004 0.008720548 -0.000639422 -0.006058367 0.001359516 -0.002156437 -0.007272687 0.005332441 -0.005080101 0.001227823 -0.008051984 0.005275115 0.003663968 -0.003007788 0.002081148 0.005023687 0.003907371 -0.001493874 -0.003845316 0.002333964 -0.000376146 0.001114656 -0.003688130 0.001129038 0.001812137 0.003851812 -0.001459936 0.004210157 0.000767067 -0.000737393 0.003690859 0.008353980 -0.003586318 -0.000979223 0.001033373 0.004824533 0.000815827 -0.000083069 -0.002009479 0.001412888 -0.001373801 -0.001452593 0.005644854 -0.000571050 -0.000048968 0.006117448 0.004231287 -0.000777685 -0.002716287 0.003150020 0.002426637 -0.002419097 -0.002415244 -0.005724348 0.051648852 0.010785918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.548137265359 -974.548148325216 -0.000011059857 -974.548148271282 0.000000053934 -974.548148365894 -0.000000094612 -974.548148377211 -0.000000011317 -974.548148379556 -0.000000002345 -974.548148379671 -0.000000000116 -974.548148379692 -0.000000000021 -974.548148380 8 9.699625977329e+02 -5.322975155746e+03 1.855901672235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.814159 -18.794878 -18.789061 -18.766372 -18.741534 -14.047487 -10.063659 -9.967727 -9.963639 -9.962441 -9.960656 -9.958608 -9.951372 -9.949337 -9.910731 -9.902751 -9.900937 -9.900284 -9.899892 -9.899625 -1.023159 -0.985221 -0.951088 -0.941176 -0.918293 -0.870013 -0.775453 -0.729958 -0.720562 -0.686938 -0.675709 -0.650872 -0.638863 -0.607279 -0.573106 -0.555311 -0.548103 -0.542338 -0.515400 -0.504251 -0.491850 -0.464569 -0.455760 -0.452118 -0.439316 -0.425221 -0.416258 -0.415024 -0.402878 -0.398062 -0.395956 -0.390111 -0.382593 -0.379400 -0.370525 -0.367627 -0.354507 -0.344569 -0.330061 -0.324517 -0.321095 -0.319186 -0.318272 -0.316643 -0.309484 -0.296305 -0.283486 -0.271775 -0.267432 -0.256184 -0.239251 -0.237056 -0.212036 -0.204793 -0.181858 -0.031011 -0.026335 -0.019691 0.016997 0.032693 0.051848 0.079196 0.082232 0.088755 0.092987 0.098390 0.099890 0.107517 0.110658 0.115380 0.126731 0.131015 0.136874 0.139193 0.143578 0.146249 0.149658 0.158651 0.162089 0.163990 0.166084 0.171234 0.179540 0.184974 0.189876 0.195858 0.198445 0.203109 0.218036 0.223791 0.231914 0.238031 0.250049 0.252558 0.256581 0.261924 0.268175 0.274071 0.276942 0.281531 0.284253 0.293918 0.301455 0.306100 0.308924 0.316301 0.327309 0.336714 0.342932 0.349211 0.357231 0.360024 0.362300 0.369083 0.372984 0.378262 0.381533 0.391978 0.402708 0.404785 0.408456 0.416487 0.418968 0.425697 0.431835 0.442768 0.448838 0.454414 0.466474 0.477629 0.492410 0.495673 0.510284 0.536482 0.546298 0.571222 0.598229 0.614346 0.616330 0.619457 0.629547 0.633083 0.648199 0.671190 0.676225 0.701500 0.716207 0.759253 0.773411 0.794861 0.804671 0.824034 0.842952 0.852604 0.859483 0.868649 0.890961 0.894617 0.915975 0.920352 0.929797 0.936096 0.946020 0.953536 0.968206 0.979762 1.003749 1.005688 1.011196 1.028585 1.040454 1.058597 1.069779 1.077845 1.088829 1.094673 1.099103 1.133327 1.136094 1.141931 1.154416 1.176344 1.193099 1.211866 1.223408 1.255424 1.287419 1.308055 1.316419 1.342174 1.405515 1.455442 1.487308 1.629178 1.672318 1.768868 1.781285 1.804849 22.288208 22.353988 22.468298 22.487399 22.531160 22.546162 22.572944 22.588533 22.602246 22.628065 22.632560 22.638565 22.669716 22.774391 31.466190 41.496035 41.515206 41.551939 41.560031 41.573390 29.116222 29.116313 29.116434 29.117688 29.117853 22.045588 15.959291 15.957667 15.957916 15.958664 15.955721 15.955445 15.957233 15.959076 15.958602 15.954639 15.954551 15.956211 15.956516 15.957862 2.403843 2.359619 2.662756 2.767964 2.477434 2.063493 1.563004 1.587486 1.592233 1.650819 1.689707 1.789187 1.628520 1.712788 1.703411 1.527465 1.594837 1.474462 1.348895 1.691880 1.540158 1.492562 1.392703 1.383267 1.526715 1.655351 1.419185 1.353804 1.384711 1.375347 1.397746 1.464758 1.453049 1.347077 1.316807 1.452021 1.532984 1.282460 2.171279 1.434926 1.945460 1.458847 1.340917 1.646253 1.094170 2.125043 1.763196 1.486373 2.203902 2.189522 2.317178 2.087647 2.215357 1.531795 1.879433 1.455654 2.372117 1.668314 2.345205 2.096304 1.479727 1.861071 1.526692 1.677967 1.419961 1.229484 1.788748 1.211994 1.551731 1.769968 1.408780 1.459131 1.183742 1.458694 1.308496 1.364675 1.269736 1.641410 1.379779 1.386936 1.277464 1.938482 1.923969 1.142968 1.377040 1.702946 1.583573 2.109864 1.678522 1.688365 1.770265 1.381281 1.273797 1.317228 1.479811 1.289784 1.567493 1.480016 1.641083 1.577280 1.894611 1.507777 2.061063 1.541591 1.692078 1.948529 1.543345 1.719485 1.660507 1.620730 1.789917 1.808391 2.093941 1.563491 1.885812 1.880088 1.727726 1.981162 2.232802 1.944417 1.760780 1.785546 1.926778 2.219606 1.905644 2.339544 2.164112 1.803172 2.602010 2.805539 1.789921 1.973886 1.912734 2.018730 2.182587 2.096341 2.209466 2.156723 2.923297 2.684026 1.880857 2.242994 2.335061 2.223781 2.121342 3.043134 2.511222 2.480187 2.735239 2.716617 2.672480 2.869786 2.763481 2.668746 2.864380 2.829796 2.825408 2.847158 2.881818 2.928803 2.941129 2.929883 2.857606 2.946641 2.898776 2.864495 2.797486 2.954914 2.897476 2.991355 2.705543 2.836371 2.596780 2.613249 2.798211 2.723353 2.699640 2.962855 2.619853 2.757984 3.011520 2.754825 2.700853 2.840691 2.802075 2.828513 2.958419 2.985569 2.789506 3.048286 3.285841 3.133721 3.175428 5.002050 5.060482 5.140364 5.404370 5.448487 57.406140 57.395283 57.413667 57.413277 57.406264 57.407385 57.401854 57.396798 57.395076 57.385737 57.376274 57.382367 57.396322 57.382236 80.073904 105.848985 105.844880 105.845664 105.842726 105.840890 9.699625977329D+02 PT6734.900S Mon Nov 6 23:14:25 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 37 38 39 O O O O O N 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 H H -0.294248 -0.247286 -0.473204 -0.273403 -0.288779 -0.358232 -0.067991 -0.116836 -0.358210 -0.365623 0.247698 0.246703 -0.389814 -0.389969 -0.225691 -0.223904 -0.389139 0.318457 -0.349161 -0.686790 0.259511 0.227668 0.217664 0.265324 0.252377 0.236157 0.387492 0.251119 0.255432 0.228450 0.229217 0.250999 0.215890 0.209407 0.222996 0.319978 0.206250 0.233292 0.216201 0.00000 -14.04749 -10.06366 -9.96773 -9.96364 -9.96244 -9.96066 -9.95861 -9.95137 -9.94934 -9.91073 -9.90275 -9.90094 -9.90028 -9.89989 -9.89962 -1.02316 -0.98522 -0.95109 -0.94118 -0.91829 -0.87001 -0.77545 -0.72996 -0.72056 -0.68694 -0.67571 -0.65087 -0.63886 -0.60728 -0.57311 -0.55531 -0.54810 -0.54234 -0.51540 -0.50425 -0.49185 -0.46457 -0.45576 -0.45212 -0.43932 -0.42522 -0.41626 -0.41502 -0.40288 -0.39806 -0.39596 -0.39011 -0.38259 -0.37940 -0.37052 -0.36763 -0.35451 -0.34457 -0.33006 -0.32452 -0.32110 -0.31919 -0.31827 -0.31664 -0.30948 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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 -0.307463 -0.260488 -0.480745 -0.287104 -0.340777 -0.368277 -0.051255 -0.102374 -0.344047 -0.355674 0.242418 0.251285 -0.373882 -0.378870 -0.228284 -0.225221 -0.372222 0.354308 -0.339340 -0.685552 0.246199 0.210294 0.211415 0.275184 0.259452 0.232514 0.386436 0.244337 0.249328 0.226998 0.227685 0.256771 0.214593 0.207715 0.222697 0.330796 0.210531 0.231234 0.209382 0.00000 -1.86070435e+00 1.03786957e+00 -7.79223972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7294 2.6380 -1.9806 5.7662 -92.2516 -120.5976 -119.7805 -2.0126 6.1647 2.3835 18.6250 -9.7211 -8.9039 -2.0126 6.1647 2.3835 -111.5967 24.6092 33.0759 17.5813 37.2215 -35.8612 -11.3289 9.1509 -5.0514 -10.1714 -10697.7582 -1073.7666 -411.6296 60.5472 55.5437 41.1730 159.9950 -71.4097 180.9226 -2219.4482 -2163.3508 -244.7315 15.4741 -70.9950 -7.6298 0 -974.5481484 7.596E-9 8.227E-6 13.8471956,-7.2273747,-6.619821,-1.4963124,4.583308,1.772089 C01 [X(C14H19N1O5)] -1.8607043 1.0378696 -0.779224 @ 0.000007690 0.000004293 -0.000012613 0.000012192 0.000006393 -0.000005840 0.000019195 0.000022501 -0.000013714 0.000002053 -0.000009783 0.000012946 0.000002023 -0.000019260 0.000012245 -0.000009097 -0.000011664 -0.000004434 0.000000397 -0.000006935 0.000008207 -0.000002529 -0.000037553 0.000020689 -0.000010971 0.000008114 -0.000001189 -0.000015256 0.000012814 -0.000008338 -0.000003126 0.000013309 -0.000003371 0.000002607 -0.000011910 0.000006235 -0.000003610 -0.000008809 0.000004927 -0.000007614 0.000000739 0.000000070 0.000006833 -0.000001285 0.000000267 -0.000001460 0.000006594 -0.000003347 0.000001938 0.000000872 0.000000126 0.000007096 0.000033402 -0.000017486 -0.000004008 -0.000003644 0.000003009 -0.000005735 -0.000001988 -0.000002639 0.000003306 0.000002256 -0.000000665 -0.000002866 0.000003542 -0.000005394 0.000001867 0.000000496 0.000000234 0.000002083 -0.000000595 0.000000265 0.000004400 -0.000004293 -0.000001317 0.000000252 -0.000000849 0.000002262 -0.000016808 -0.000001594 -0.000001670 0.000000379 0.000001211 -0.000000266 0.000000753 0.000001051 -0.000001045 -0.000001694 0.000000701 0.000000153 -0.000000752 -0.000000284 -0.000000855 0.000000606 -0.000000064 0.000001163 -0.000000991 -0.000001631 0.000000484 0.000000550 0.000001508 -0.000000156 0.000000699 -0.000001630 0.000000847 0.000004387 0.000004228 0.000005432 0.000000073 0.000001512 -0.000000188 0.000003620 -0.000000527 0.000002084 0.000001519 -0.000001239 0.000002882 262.15349999999984 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000203104 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13066.inp" -scrdir="/scratch/" chk=000203104-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 000203104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000037 0.094881 0.027603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.5627457146 238 556 238 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922554 0.000000 3.674430 4.182729 0.000000 4.016728 6.267575 3.310284 0.000000 5.392032 6.753022 2.691254 2.363463 0.000000 6.214103 8.249136 4.653919 2.270024 2.343647 0.000000 1.486888 2.469843 2.378303 3.831166 4.548731 5.885700 0.000000 2.426215 3.846956 1.457932 2.541930 3.089505 4.412800 1.538971 0.000000 2.469341 1.480346 2.831101 5.050915 5.377114 6.897720 1.532683 2.548449 0.000000 2.893457 4.999914 2.507265 1.492911 2.825664 3.649432 2.530469 1.542611 3.905815 0.000000 1.415842 2.480291 4.788957 5.425816 6.755100 7.624552 2.432201 3.715619 2.781262 4.274808 0.000000 2.482329 1.412056 4.985471 6.378907 7.324310 8.511776 2.791721 4.258360 2.416418 5.131838 1.422671 0.000000 2.420565 3.758622 6.052717 6.119186 7.763793 8.323858 3.720971 4.846529 4.179475 5.109815 1.409363 2.454000 0.000000 3.759510 2.420064 6.361688 7.736393 8.731883 9.891612 4.191918 5.667707 3.705679 6.490243 2.451008 1.409953 2.831223 0.000000 3.719037 4.238477 7.228504 7.525272 9.104734 9.731285 4.860729 6.121904 5.033026 6.475384 2.442007 2.826954 1.411842 2.450371 0.000000 4.238664 3.717962 7.359078 8.235814 9.532451 10.439499 5.047531 6.464532 4.844124 7.065202 2.823500 2.443488 2.449914 1.411497 1.416528 0.000000 7.548616 9.355752 5.485696 3.678275 2.904376 1.473933 7.070240 5.549705 7.947243 4.951111 8.958228 9.752372 9.728867 11.149562 11.129589 11.777462 0.000000 5.135302 6.997121 3.331525 1.401191 1.269720 1.366983 4.632775 3.152754 5.653902 2.473223 6.548204 7.338493 7.377037 8.734660 8.768232 9.370918 2.492439 0.000000 8.557639 10.431298 6.498395 4.580438 3.815396 2.525347 8.074369 6.609233 9.073915 5.778532 9.972313 10.803821 10.692814 12.196012 12.099854 12.790484 1.547041 3.481132 0.000000 9.016370 11.194584 7.507360 5.019384 4.922990 3.104140 8.763756 7.360532 9.893772 6.320510 10.411003 11.391913 10.951184 12.747793 12.358144 13.190919 2.586530 4.257430 1.543807 0.000000 2.120006 2.688991 2.675608 4.221246 4.793386 6.283491 1.109159 2.188748 2.168065 2.757345 2.808153 3.028799 4.012306 4.310625 5.053425 5.171306 7.445181 4.979642 8.283534 8.978783 0.000000 2.621116 4.155239 2.136849 2.612231 3.350873 4.282776 2.165233 1.113469 2.802613 2.162612 3.871626 4.479770 4.910027 5.857035 6.190088 6.590493 5.411904 3.217525 6.647364 7.350882 3.093596 0.000000 2.712824 2.122316 3.219347 5.127905 5.541235 6.846628 2.179344 2.800909 1.108248 4.228077 3.028696 2.795972 4.305113 3.992887 5.157694 5.033127 7.873681 5.716907 9.126337 9.922088 3.091425 2.596925 0.000000 3.427863 2.077436 2.507861 5.347770 5.185656 6.991155 2.176396 2.822531 1.098098 4.232850 3.820439 3.312272 5.228389 4.489062 6.040575 5.735080 7.890513 5.703355 8.983986 9.945709 2.511695 3.211724 1.809700 0.000000 2.414643 4.974632 3.413911 2.039027 3.872545 4.292941 2.626571 2.182645 4.107756 1.100285 3.723277 4.800148 4.318322 6.072083 5.702228 6.450307 5.698429 3.315887 6.472894 6.797590 2.837203 2.625752 4.411633 4.665898 0.000000 3.582751 5.340209 2.612035 2.130566 2.772384 3.925835 2.973260 2.184995 4.335157 1.106790 4.854362 5.580130 5.721663 6.907807 7.026814 7.538166 5.083873 2.710405 5.675972 6.290225 2.792761 3.063340 4.867631 4.468385 1.817392 0.000000 4.398236 5.185835 1.007977 2.951031 1.742990 3.883417 3.239955 2.000636 3.819742 2.546431 5.622909 5.938285 6.813252 7.327479 8.053285 8.275074 4.581320 2.595585 5.556199 6.640960 3.485485 2.521401 4.109335 3.487145 3.607297 2.531363 0.000000 2.611790 4.635293 6.253771 5.724116 7.613678 7.882197 4.061330 4.916947 4.797079 4.892424 2.158821 3.436596 1.094794 3.925745 2.192839 3.452191 9.326728 7.061927 10.236589 10.356170 4.383596 4.920229 4.863142 5.844714 3.959294 5.561080 6.893527 0.000000 4.634927 2.609708 6.774407 8.513241 9.287628 10.617033 4.805778 6.282073 4.044976 7.233831 3.432781 2.156663 3.925474 1.094564 3.453049 2.193633 11.812161 9.414163 12.874985 13.517410 4.862124 6.499175 4.359146 4.625950 6.927611 7.583624 7.771357 5.019787 0.000000 4.591852 5.333302 8.194153 8.189766 9.924554 10.371487 5.835031 7.017652 6.096194 7.228754 3.431889 3.921838 2.172915 3.443741 1.094901 2.184224 11.800528 9.490317 12.734219 12.878892 6.014953 7.046039 6.176066 7.117458 6.361687 7.793462 8.977502 2.526113 4.363905 0.000000 5.333483 4.590892 8.398693 9.327719 10.615468 11.532504 6.110894 7.544960 5.817944 8.152806 3.918396 3.432978 3.443218 2.172453 2.183729 1.094910 12.871465 10.465530 13.883743 14.273593 6.190389 7.665722 5.991266 6.652904 7.526538 8.601647 9.329788 4.362659 2.527437 2.520909 0.000000 7.522321 9.014484 4.989188 3.911966 2.463656 2.081179 6.849588 5.322097 7.575258 4.973991 8.912525 9.562008 9.816267 10.969755 11.192225 11.715922 1.103122 2.553507 2.186413 3.531929 7.213590 5.227511 7.520049 7.381565 5.867072 5.040208 4.035263 9.532518 11.546637 11.942292 12.805465 0.000000 8.059198 9.911801 6.188452 4.295958 3.776532 2.105005 7.685414 6.162599 8.484994 5.660383 9.447263 10.269929 10.163722 11.650610 11.556661 12.239523 1.107539 3.264440 2.187002 2.832475 8.177080 5.839490 8.276526 8.481054 6.330958 5.949003 5.338240 9.724704 12.328856 12.192786 13.326588 1.789706 0.000000 9.490437 11.214172 7.171533 5.562239 4.491143 3.446955 8.921823 7.432258 9.823678 6.727588 10.904719 11.672324 11.679800 13.074992 13.083346 13.727094 2.157705 4.360226 1.107901 2.181509 9.139817 7.443779 9.851074 9.649153 7.484241 6.601244 6.191187 11.258780 13.709864 13.746068 14.821520 2.466076 2.506795 0.000000 8.300105 10.076506 6.119415 4.439059 3.495677 2.781403 7.723307 6.326514 8.770614 5.430922 9.699435 10.483350 10.460376 11.868866 11.851631 12.496064 2.173635 3.354458 1.106491 2.187453 7.793146 6.548790 8.954905 8.625331 6.163890 5.128325 5.175892 10.050309 12.520818 12.512812 13.582892 2.503106 3.092495 1.777322 0.000000 6.221121 8.521802 5.262706 2.352405 3.220648 1.020782 6.135161 4.755599 7.234745 3.833816 7.603222 8.620693 8.141482 9.960221 9.549517 10.376238 2.174506 2.045641 2.978119 3.038547 6.567707 4.543121 7.138015 7.469937 4.230762 4.237003 4.609503 7.581378 10.761375 10.098481 11.458792 3.002053 2.472980 3.960448 3.342759 0.000000 8.294450 10.627314 7.170434 4.389700 4.759730 2.843999 8.168266 6.847001 9.393298 5.669357 9.662207 10.714467 10.112711 12.038601 11.509467 12.400857 2.889894 3.903910 2.204666 1.106288 8.360921 6.869167 9.451356 9.540853 6.012078 5.669906 6.389104 9.466432 12.854665 11.982121 13.472343 3.894213 3.243977 3.111616 2.545739 2.520719 0.000000 9.881264 12.045591 8.325083 5.917694 5.728210 4.117169 9.603575 8.235883 10.772560 7.130527 11.266708 12.246384 11.790246 13.594996 13.189025 14.029572 3.541411 5.164560 2.196348 1.104486 9.727966 8.313124 10.867079 10.790394 7.592163 6.974912 7.441721 11.182168 14.361988 13.693003 15.106802 4.364825 3.830860 2.514713 2.541533 4.076183 1.779247 0.000000 9.454942 11.681509 8.060615 5.493755 5.509060 3.462033 9.281577 7.850157 10.351632 6.897546 10.840990 11.849804 11.339057 13.198756 12.743874 13.609996 2.843219 4.767304 2.201221 1.106879 9.606764 7.689869 10.267209 10.446011 7.335794 7.014999 7.211344 10.710752 13.985055 13.234840 14.689863 3.841433 2.639834 2.555661 3.113851 3.256303 1.791873 1.784836 0.000000 C14H19NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,16,15,14,13,17,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s6;s4s5s6;s17;s19;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;s17;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0574167 0.1082874 0.0999010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 9989 LenP2D= 31339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.182488181868 -974.151396391990 0.031091789879 -974.431167743877 -0.279771351887 -974.424622331875 0.006545412002 -974.529110574421 -0.104488242546 -974.547098217100 -0.017987642679 -974.547797839668 -0.000699622568 -974.547972108854 -0.000174269186 -974.547986537571 -0.000014428717 -974.548211468845 -0.000224931274 -974.548213333617 -0.000001864772 -974.548213071060 0.000000262557 -974.548213553922 -0.000000482862 -974.548213587208 -0.000000033286 -974.548213588597 -0.000000001388 -974.548213588695 -0.000000000098 -974.548213588709 -0.000000000015 -974.548213589 17 9.699623279390e+02 -5.322974657728e+03 1.855901370486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.21D+02 8.40D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.13D+02 2.38D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.08D-01 6.06D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.82D-04 9.83D-04. 78 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.22D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.11D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.07D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.788 -10.681 172.462 6.066 2.537 104.856 365.250 -12.275 347.103 15.509 18.637 169.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3272S Mon Nov 6 23:28:12 2017 -18.81415 -18.79488 -18.78907 -18.76639 -18.74154 -14.04749 -10.06366 -9.96773 -9.96364 -9.96244 -9.96067 -9.95862 -9.95137 -9.94934 -9.91073 -9.90275 -9.90094 -9.90029 -9.89990 -9.89962 -1.02316 -0.98522 -0.95109 -0.94118 -0.91830 -0.87002 -0.77546 -0.72996 -0.72056 -0.68694 -0.67571 -0.65087 -0.63886 -0.60728 -0.57311 -0.55532 -0.54811 -0.54234 -0.51540 -0.50425 -0.49185 -0.46457 -0.45576 -0.45212 -0.43932 -0.42522 -0.41626 -0.41503 -0.40288 -0.39806 -0.39596 -0.39011 -0.38259 -0.37940 -0.37052 -0.36763 -0.35451 -0.34457 -0.33006 -0.32452 -0.32110 -0.31919 -0.31827 -0.31665 -0.30948 -0.29631 -0.28348 -0.27178 -0.26743 -0.25619 -0.23925 -0.23706 -0.21204 -0.20480 -0.18186 -0.03102 -0.02634 -0.01969 0.01699 0.03269 0.05184 0.07920 0.08223 0.08875 0.09299 0.09838 0.09989 0.10750 0.11066 0.11538 0.12674 0.13101 0.13688 0.13919 0.14357 0.14625 0.14966 0.15865 0.16208 0.16399 0.16609 0.17123 0.17954 0.18498 0.18985 0.19586 0.19843 0.20310 0.21803 0.22378 0.23191 0.23802 0.25007 0.25258 0.25657 0.26192 0.26816 0.27406 0.27695 0.28153 0.28426 0.29393 0.30145 0.30608 0.30892 0.31631 0.32733 0.33671 0.34293 0.34921 0.35724 0.36003 0.36229 0.36907 0.37299 0.37825 0.38153 0.39198 0.40270 0.40477 0.40846 0.41647 0.41895 0.42568 0.43182 0.44275 0.44883 0.45439 0.46647 0.47762 0.49243 0.49567 0.51026 0.53651 0.54632 0.57123 0.59822 0.61433 0.61633 0.61946 0.62949 0.63309 0.64819 0.67113 0.67623 0.70149 0.71620 0.75921 0.77341 0.79485 0.80466 0.82404 0.84296 0.85262 0.85949 0.86865 0.89096 0.89460 0.91597 0.92035 0.92979 0.93609 0.94602 0.95353 0.96820 0.97975 1.00375 1.00568 1.01118 1.02855 1.04044 1.05856 1.06977 1.07785 1.08883 1.09467 1.09911 1.13332 1.13608 1.14193 1.15440 1.17635 1.19310 1.21187 1.22341 1.25542 1.28742 1.30806 1.31641 1.34217 1.40552 1.45543 1.48729 1.62918 1.67233 1.76887 1.78128 1.80485 22.28820 22.35398 22.46830 22.48740 22.53116 22.54616 22.57294 22.58853 22.60225 22.62806 22.63256 22.63856 22.66971 22.77438 31.46618 41.49603 41.51519 41.55193 41.56002 41.57339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N 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 H H -0.307443 -0.260423 -0.480752 -0.287101 -0.340767 -0.368260 -0.051194 -0.102419 -0.344057 -0.355704 0.242547 0.251179 -0.373973 -0.378862 -0.228272 -0.225283 -0.372207 0.354338 -0.339323 -0.685501 0.246209 0.210290 0.211423 0.275177 0.259459 0.232512 0.386453 0.244346 0.249314 0.226993 0.227717 0.256742 0.214586 0.207707 0.222678 0.330775 0.210510 0.231226 0.209361 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 O O O O O N C C C C C C C C C C C C C C -0.307443 -0.260423 -0.094299 -0.287101 -0.340767 -0.037484 0.195014 0.107871 0.142542 0.136266 0.242547 0.251179 -0.129627 -0.129548 -0.001279 0.002434 0.099121 0.354338 0.091061 -0.034404 0.00000 1.88043644e+00 1.23889965e+00 2.75203854e-01 2.52787822e+02 -1.06806317e+01 1.72461664e+02 6.06632265e+00 2.53661148e+00 1.04855763e+02 -2.9373 0.0008 0.0009 0.0012 5.5528 6.8638 12.3860 24.9252 40.7187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9356 24.6818 40.7009 45.2337 60.6144 77.3872 87.2075 104.7696 137.9267 148.3797 198.0285 214.6194 222.3720 240.9217 268.5609 286.9329 291.6238 322.7701 355.5265 401.9551 411.8907 448.3719 449.9378 461.8394 500.1706 510.4591 546.3604 557.0904 581.6173 591.7918 634.3489 670.9540 695.7871 711.5480 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