Gaussian 09 GINC-KIMIK2035 CBGUSER 000227882 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:6,7,16,8,9,11,12,15,14,4,5,10,13,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1/rA:34OOO1CC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s1s3s10;s1;s2s14;s2;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4134.inp" -scrdir="/scratch/" chk=000227882.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227882 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 16 16 16 13 14 15 16 13 5 6 7 17 8 9 18 19 20 21 22 23 11 24 12 25 11 12 13 26 27 15 28 29 30 31 32 33 34 1.3841 1.4554 1.4484 1.4385 1.2113 1.5178 1.5332 1.5332 1.122 1.405 1.4048 1.0958 1.0957 1.0964 1.0964 1.0958 1.0958 1.3942 1.0891 1.394 1.0891 1.4049 1.4039 1.4772 1.0937 1.0936 1.5292 1.1029 1.1085 1.1035 1.1046 1.0938 1.0974 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 5 5 5 6 6 7 4 4 8 4 4 4 18 18 19 4 4 4 21 21 22 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 1 1 3 1 1 1 15 15 28 2 2 2 14 14 30 2 2 2 32 32 33 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 6 7 17 7 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 12 13 13 10 26 26 10 27 27 3 10 10 15 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 117.4189 113.3597 110.3452 110.3645 108.9412 111.5522 107.7663 107.7659 119.5754 121.0078 119.4168 112.0451 111.0841 111.2937 107.2742 107.3044 107.6097 111.2967 111.0749 112.0405 107.6131 107.3197 107.2669 120.3919 120.1095 119.4986 120.4388 119.8179 119.7433 119.9739 118.2704 121.7557 119.8944 120.6114 119.4941 119.8841 120.5903 119.5256 120.8508 110.5491 128.6 109.5153 109.3337 101.9951 112.8904 111.695 110.8402 102.8624 110.222 109.3452 112.6067 111.6963 109.8832 110.6552 102.4596 110.6966 110.716 111.2975 110.6997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 16 16 16 15 15 15 6 6 7 7 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 9 9 4 4 8 8 5 5 24 24 5 5 25 25 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 14 14 14 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 3 10 15 28 29 14 30 31 32 33 34 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 1 3 1 3 2 30 31 2 30 31 2 30 31 1.4188 -178.7043 -77.141 47.0317 164.418 -174.075 -53.7894 67.1051 -61.9079 -179.9713 61.9655 -118.0467 61.9346 118.2046 -61.8141 0.0735 -179.9452 -64.553 175.4815 55.5961 58.5058 -61.4597 178.655 176.6082 56.6427 -63.2427 -55.6147 -175.5003 64.553 -178.6626 61.4518 -58.495 63.2348 -56.6508 -176.5975 179.973 0.0057 -0.0086 -179.9759 -179.9644 0.0003 0.0169 179.9816 0.013 -179.9643 179.9806 0.0032 -0.0295 179.9555 -179.9943 -0.0093 -0.0256 179.952 -179.9766 0.0011 0.0338 -179.9513 179.983 -0.0021 179.252 -0.8832 -0.698 179.1668 -141.639 99.7315 -24.4748 96.2936 -22.3359 -146.5421 -29.41 -148.0396 87.7542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7466 LenP2D= 24146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.30D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00288 0.00326 0.00346 0.00640 0.00948 0.01070 0.01175 0.01417 0.01745 0.01974 0.02021 0.02057 0.02075 0.02099 0.02106 0.02118 0.02124 0.03867 0.04851 0.05099 0.05451 0.05460 0.05515 0.05553 0.05564 0.05665 0.05698 0.05735 0.05926 0.10043 0.10509 0.10859 0.11486 0.12753 0.13609 0.15501 0.15893 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16013 0.16035 0.16164 0.16372 0.16568 0.18161 0.20905 0.21995 0.22846 0.23066 0.23715 0.24269 0.25006 0.25035 0.25324 0.25578 0.28304 0.29097 0.29664 0.30040 0.30881 0.31434 0.32821 0.33088 0.33338 0.33371 0.33930 0.34064 0.34083 0.34116 0.34154 0.34156 0.34191 0.34293 0.34369 0.34391 0.34417 0.34655 0.34917 0.34955 0.37704 0.39202 0.41319 0.41628 0.43387 0.44863 0.45118 0.45592 0.47124 0.48776 0.84149 RFO step: Lambda=-4.41828433D-08. 1 2 3 0.00138347 0.00000140 0.00000000 0.00000059 0.00000013 0.00000013 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 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 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 2.65453 2.80855 2.76735 2.76145 2.37489 2.89110 2.93408 2.93424 2.09498 2.68242 2.68682 2.08960 2.08952 2.08754 2.08767 2.08956 2.08974 2.66232 2.07248 2.65967 2.07172 2.67976 2.68344 2.81263 2.06948 2.06642 2.89726 2.08384 2.07984 2.09797 2.10195 2.09977 2.08098 2.09892 2.02986 1.95917 1.94598 1.94522 1.87705 1.93449 1.87890 1.87872 2.10712 2.11382 2.06224 1.93875 1.92718 1.94192 1.88089 1.88214 1.89089 1.94215 1.92729 1.93838 1.89067 1.88231 1.88098 2.11467 2.08106 2.08745 2.11502 2.08869 2.07948 2.08307 2.06403 2.13609 2.09617 2.11675 2.07026 2.09519 2.10916 2.07883 2.14068 1.95334 2.18915 1.92510 1.91632 1.83110 1.93027 1.92622 1.93262 1.83825 1.93691 1.93232 1.92955 1.92339 1.90304 1.94560 1.85469 1.94516 1.90937 1.89879 1.90954 0.01997 -3.11585 -1.49043 0.64107 2.71846 -3.10023 -1.01166 1.10416 -1.06560 3.13860 1.05967 -2.06548 1.07602 2.04581 -1.09587 -0.00951 3.13199 -1.10359 3.09386 0.99349 1.07432 -1.01142 -3.11178 3.12475 1.03901 -1.06135 -0.99217 -3.09247 1.10503 3.11268 1.01238 -1.07330 1.06214 -1.03816 -3.12384 3.13959 -0.00067 -0.00191 3.14101 -3.13832 0.00164 0.00319 -3.14004 -0.00124 -3.14037 3.13902 -0.00011 -0.00130 3.13732 -3.14127 -0.00264 0.00316 -3.14083 -3.13727 0.00192 -0.00190 -3.14058 3.13848 -0.00020 3.13123 -0.00440 -0.00916 3.13839 -2.96292 1.22682 -0.87819 1.19701 -0.89643 -3.00144 -0.94761 -3.04105 1.13712 -0.00004 0.00005 0.00003 0.00002 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00008 -0.00003 0.00001 0.00012 -0.00007 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00014 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00006 0.00009 0.00002 -0.00007 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 0.00006 0.00002 0.00006 -0.00001 -0.00009 -0.00001 0.00006 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00013 0.00008 0.00005 0.00000 -0.00005 -0.00001 0.00019 -0.00018 0.00004 0.00006 -0.00005 -0.00003 0.00019 -0.00012 -0.00005 -0.00007 0.00009 -0.00002 0.00006 -0.00007 0.00003 -0.00008 -0.00023 -0.00034 -0.00014 -0.00012 -0.00086 -0.00063 -0.00074 0.00025 0.00016 0.00009 0.00050 0.00041 0.00058 0.00048 0.00049 0.00040 0.00045 0.00045 0.00042 0.00047 0.00047 0.00045 0.00045 0.00045 0.00043 -0.00033 -0.00034 -0.00030 -0.00026 -0.00028 -0.00024 -0.00024 -0.00026 -0.00022 -0.00010 -0.00011 -0.00001 -0.00002 0.00009 0.00013 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00030 0.00014 0.00026 0.00010 0.00024 0.00017 0.00018 0.00018 0.00011 0.00012 0.00012 0.00005 0.00006 -0.00004 0.00004 0.00007 0.00001 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00012 -0.00021 0.00017 0.00007 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00008 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00013 0.00012 0.00001 0.00004 0.00006 0.00002 0.00004 -0.00004 -0.00010 0.00001 0.00003 -0.00010 0.00003 0.00000 0.00007 -0.00003 -0.00020 0.00003 0.00010 0.00022 0.00018 -0.00088 -0.00087 -0.00082 0.00034 0.00038 0.00046 0.00129 0.00087 0.00131 0.00089 0.00120 0.00077 -0.00010 -0.00018 -0.00018 -0.00003 -0.00011 -0.00010 -0.00005 -0.00013 -0.00013 0.00010 0.00014 0.00013 0.00024 0.00028 0.00027 0.00027 0.00030 0.00029 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0.00008 0.00012 -0.00003 0.00002 0.00015 -0.00022 -0.00004 -0.00004 -0.00002 0.00001 0.00007 -0.00001 0.00000 -0.00028 -0.00020 -0.00024 0.00008 0.00005 -0.00174 -0.00150 -0.00156 0.00059 0.00054 0.00055 0.00180 0.00128 0.00189 0.00137 0.00169 0.00117 0.00035 0.00027 0.00025 0.00044 0.00036 0.00034 0.00040 0.00032 0.00030 -0.00023 -0.00021 -0.00017 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00008 -0.00036 -0.00047 0.00013 0.00003 0.00043 0.00039 -0.00007 -0.00011 -0.00010 -0.00004 0.00001 0.00007 -0.00003 0.00000 0.00002 0.00004 0.00000 -0.00006 0.00004 -0.00002 0.00006 0.00003 0.00002 -0.00001 0.00011 0.00019 0.00015 0.00023 0.00126 0.00114 0.00124 0.00117 0.00105 0.00115 0.00098 0.00086 0.00095 2.65456 2.80867 2.76739 2.76148 2.37499 2.89102 2.93420 2.93423 2.09499 2.68242 2.68682 2.08958 2.08950 2.08752 2.08765 2.08953 2.08972 2.66230 2.07247 2.65963 2.07171 2.67977 2.68350 2.81246 2.06948 2.06642 2.89723 2.08382 2.07984 2.09793 2.10198 2.09974 2.08096 2.09890 2.02984 1.95925 1.94571 1.94549 1.87713 1.93443 1.87889 1.87873 2.10715 2.11381 2.06223 1.93866 1.92717 1.94187 1.88100 1.88213 1.89095 1.94214 1.92720 1.93846 1.89071 1.88232 1.88096 2.11469 2.08104 2.08746 2.11502 2.08866 2.07950 2.08302 2.06411 2.13605 2.09619 2.11679 2.07021 2.09522 2.10918 2.07878 2.14059 1.95340 2.18918 1.92508 1.91623 1.83096 1.93058 1.92605 1.93269 1.83837 1.93689 1.93233 1.92970 1.92317 1.90300 1.94556 1.85467 1.94517 1.90944 1.89878 1.90953 0.01969 -3.11605 -1.49067 0.64116 2.71852 -3.10197 -1.01316 1.10260 -1.06502 3.13914 1.06022 -2.06368 1.07731 2.04770 -1.09450 -0.00783 3.13316 -1.10324 3.09413 0.99374 1.07476 -1.01105 -3.11144 3.12515 1.03933 -1.06105 -0.99240 -3.09268 1.10486 3.11266 1.01238 -1.07327 1.06217 -1.03811 -3.12376 3.13923 -0.00114 -0.00177 3.14104 -3.13789 0.00203 0.00312 -3.14015 -0.00134 -3.14041 3.13902 -0.00005 -0.00133 3.13733 -3.14126 -0.00260 0.00316 -3.14089 -3.13723 0.00190 -0.00184 -3.14055 3.13850 -0.00020 3.13134 -0.00421 -0.00901 3.13862 -2.96165 1.22796 -0.87695 1.19818 -0.89538 -3.00030 -0.94663 -3.04020 1.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006378 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018376e-07 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 16 16 16 13 14 15 16 13 5 6 7 17 8 9 18 19 20 21 22 23 11 24 12 25 11 12 13 26 27 15 28 29 30 31 32 33 34 1.4047 1.4862 1.4644 1.4613 1.2567 1.5299 1.5526 1.5527 1.1086 1.4195 1.4218 1.1058 1.1057 1.1047 1.1047 1.1057 1.1058 1.4088 1.0967 1.4074 1.0963 1.4181 1.42 1.4884 1.0951 1.0935 1.5332 1.1027 1.1006 1.1102 1.1123 1.1111 1.1012 1.1107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 15 5 5 5 6 6 7 4 4 8 4 4 4 18 18 19 4 4 4 21 21 22 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 1 1 3 1 1 1 15 15 28 2 2 2 14 14 30 2 2 2 32 32 33 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 6 7 17 7 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 12 13 13 10 26 26 10 27 27 3 10 10 15 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 116.3022 112.2523 111.4962 111.4531 107.5468 110.8383 107.653 107.643 120.7294 121.1132 118.1575 111.0824 110.4195 111.2638 107.7668 107.8388 108.3403 111.2773 110.4254 111.0611 108.3272 107.8485 107.7721 121.1617 119.2359 119.6023 121.1817 119.6729 119.1453 119.3511 118.26 122.3889 120.1019 121.2808 118.6172 120.0457 120.846 119.1081 122.6522 111.9181 125.4288 110.2999 109.7968 104.9144 110.5961 110.3642 110.7308 105.3239 110.9769 110.7135 110.5551 110.2021 109.0364 111.4748 106.266 111.4494 109.399 108.7926 109.4083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 16 16 16 15 15 15 6 6 7 7 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 9 9 4 4 8 8 5 5 24 24 5 5 25 25 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 13 13 14 14 14 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 3 10 15 28 29 14 30 31 32 33 34 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 1 3 1 3 2 30 31 2 30 31 2 30 1.1445 -178.525 -85.3953 36.7309 155.7566 -177.6302 -57.9638 63.2639 -61.0546 179.8286 60.7146 -118.3431 61.6515 117.2164 -62.7889 -0.5451 179.4496 -63.231 177.2651 56.923 61.554 -57.9499 -178.292 179.035 59.5311 -60.8111 -56.8473 -177.1857 63.3137 178.3434 58.005 -61.4956 60.8563 -59.4821 -178.9827 179.8855 -0.0384 -0.1093 179.9667 -179.8123 0.0942 0.1825 -179.911 -0.0712 -179.9301 179.8524 -0.0064 -0.0747 179.7554 -179.9817 -0.1515 0.1811 -179.9563 -179.7526 0.11 -0.109 -179.9421 179.8218 -0.0113 179.4064 -0.252 -0.5251 179.8165 -169.7626 70.2916 -50.3165 68.5838 -51.3619 -171.9701 -54.2939 -174.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:6,7,16,8,9,11,12,15,14,4,5,10,13,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1/rA:34OOO1CC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s1s3s10;s1;s2s14;s2;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518325 0.000000 2.258879 4.458985 0.000000 6.447558 9.749515 6.601366 0.000000 4.963034 8.288905 5.109805 1.517791 0.000000 7.002850 10.414903 7.372604 1.533169 2.504477 0.000000 7.009622 10.056651 7.369460 1.533187 2.504784 2.535404 0.000000 4.774509 8.031800 4.304590 2.526382 1.404960 3.569648 3.571128 0.000000 4.097786 7.380514 4.841606 2.544407 1.404808 3.096059 3.095415 2.426149 0.000000 2.352258 5.681335 2.425251 4.322880 2.805161 5.068531 5.069409 2.422766 2.421618 0.000000 3.650497 6.814140 2.912851 3.813123 2.428896 4.734055 4.735633 1.394169 2.800351 1.404883 0.000000 2.703858 6.031193 3.662288 3.825251 2.429149 4.387137 4.387277 2.801157 1.393958 1.403916 2.432172 0.000000 1.384118 4.428955 1.211297 5.799377 4.281873 6.503155 6.504424 3.759625 3.787497 1.477162 2.474168 2.517116 0.000000 1.455365 2.328616 2.687453 7.895973 6.403395 8.433721 8.449160 6.117990 5.549222 3.711371 4.890793 4.155931 2.426747 0.000000 2.437949 1.448372 3.086592 8.522641 7.041111 9.269746 8.895036 6.674450 6.262008 4.377439 5.427119 4.910182 3.094766 1.529233 0.000000 4.751106 1.438506 5.387893 10.714553 9.277308 11.502100 10.904500 8.966739 8.430418 6.724729 7.754273 7.126108 5.497554 3.667277 2.412323 0.000000 7.067252 10.361689 6.877509 1.121999 2.160585 2.158538 2.158548 2.580439 3.452706 4.798214 3.973564 4.589732 6.237774 8.486236 9.062542 11.285064 0.000000 6.754603 10.091911 7.458787 2.193736 2.815358 1.095779 2.800031 4.077081 2.880363 5.091418 5.058803 4.152728 6.470810 8.166952 9.050006 11.211119 3.093449 0.000000 8.090175 11.485018 8.417966 2.181728 3.463901 1.095738 2.808648 4.452840 4.128825 6.127117 5.704427 5.454617 7.573610 9.524698 10.337465 12.552062 2.477334 1.764779 0.000000 6.887534 10.381154 7.108741 2.184877 2.733648 1.096432 3.494651 3.496548 3.368053 4.959556 4.555428 4.457338 6.320418 8.270718 9.219939 11.531408 2.524311 1.765682 1.769104 0.000000 6.899465 9.757545 7.103290 2.184879 2.734202 3.494611 1.096364 3.499214 3.367140 4.961220 4.558344 4.457700 6.322792 8.297810 8.564556 10.490083 2.524276 3.806522 3.818920 4.342645 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4.497535 5.572772 5.021455 3.214857 1.533164 0.000000 4.894212 1.461298 5.400691 11.019890 9.549399 11.847226 11.303509 9.129350 8.743593 6.879558 7.857703 7.405809 5.577760 3.725941 2.429127 0.000000 7.151283 10.646314 6.893514 1.108614 2.142970 2.164187 2.164128 2.594622 3.453442 4.833605 4.002048 4.607609 6.284140 8.586873 9.219762 11.521927 0.000000 6.871223 10.523191 7.532712 2.206488 2.841318 1.105768 2.829812 4.122523 2.913603 5.155994 5.117303 4.198458 6.547331 8.320665 9.201414 11.573733 3.096550 0.000000 8.236093 11.898815 8.511287 2.198025 3.506020 1.105729 2.790647 4.527462 4.180908 6.222901 5.795279 5.526086 7.682020 9.700943 10.528055 12.902581 2.500701 1.786489 0.000000 7.055296 10.755930 7.216249 2.207960 2.793958 1.104677 3.525677 3.579355 3.445091 5.076108 4.659871 4.555592 6.448782 8.463108 9.441973 11.861340 2.521245 1.786457 1.792106 0.000000 7.079756 10.258170 7.215910 2.208256 2.792858 3.525841 1.104746 3.563643 3.458644 5.079597 4.649250 4.568901 6.456083 8.505839 8.799988 10.912833 2.521700 3.850518 3.804291 4.384720 0.000000 8.248826 11.638958 8.511222 2.198188 3.505650 2.791208 1.105749 4.520033 4.187993 6.224806 5.790235 5.533012 7.685860 9.723248 10.197494 12.402993 2.500398 3.163985 2.568355 3.804395 1.792030 0.000000 6.887313 10.219012 7.533301 2.206349 2.840970 2.829070 1.105843 4.114635 2.923910 5.158812 5.112025 4.207968 6.552497 8.347901 8.808898 10.995557 3.096393 2.652961 3.162320 3.849956 1.786685 1.786627 0.000000 5.823944 9.081368 4.964794 2.760199 2.176772 3.866356 3.851496 1.096708 3.432595 3.440823 2.171192 3.917465 4.665334 7.111642 7.697001 9.934785 2.324188 4.589088 4.572481 3.745510 3.719390 4.559518 4.576387 0.000000 4.814783 8.319759 5.846300 2.778149 2.183281 3.019614 3.035785 3.434776 1.096306 3.437537 3.916115 2.164648 4.710296 6.268708 6.983589 9.290102 3.833971 2.437981 3.948441 3.520120 3.543287 3.961375 2.458751 4.343811 0.000000 4.048052 6.883782 2.558957 4.750654 3.461193 5.723340 5.714719 2.187766 3.914821 2.167441 1.095121 3.434855 2.670280 5.056036 5.597611 7.746816 4.693921 6.117690 6.654325 5.471142 5.455532 6.646631 6.109802 2.519274 5.011034 0.000000 2.409155 5.867539 4.021084 4.750279 3.458030 5.177794 5.191335 3.914214 2.180563 2.173234 3.436454 1.093505 2.765710 3.806638 4.593239 6.924508 5.584404 4.715263 6.229493 5.307422 5.329364 6.241109 4.731043 5.010910 2.502111 4.329459 0.000000 2.129551 2.706079 2.457458 8.359303 6.838827 8.907161 9.108112 6.327474 6.141822 4.020954 4.997375 4.760536 2.594029 1.102723 2.180838 4.050637 8.809315 8.718527 10.008480 8.642045 8.993511 10.188578 8.931899 7.146151 6.846256 4.909822 4.483197 0.000000 2.064506 2.581269 3.765421 8.485726 7.025700 8.905641 9.058494 6.872494 6.013335 4.433494 5.712436 4.639044 3.298566 1.100605 2.176307 3.981848 9.134269 8.500072 10.000139 8.766915 9.030804 10.137302 8.666538 7.842689 6.458258 5.942459 3.968789 1.812883 0.000000 2.827185 2.130987 2.828510 8.548360 7.058259 9.447587 8.959965 6.502683 6.436727 4.355359 5.204978 5.124192 3.064563 2.185950 1.110197 2.692530 8.958137 9.313053 10.497177 9.423325 8.567134 10.058547 8.799382 7.266058 7.155330 5.060848 4.921731 2.479165 3.097907 0.000000 2.663347 2.129321 3.919789 8.475386 7.047325 9.265920 8.697779 6.850617 6.125806 4.569611 5.725240 4.832023 3.545845 2.183036 1.112306 2.731206 9.082118 8.933603 10.305107 9.372398 8.386132 9.795213 8.320317 7.770765 6.599364 5.916085 4.291348 3.098879 2.557419 1.809785 0.000000 5.082126 2.135159 5.868001 10.946935 9.529582 11.799724 11.083138 9.235143 8.655881 7.018404 8.051874 7.379014 5.858994 4.115011 2.723747 1.111148 11.506845 11.471384 12.827844 11.913961 10.668005 12.169019 10.704635 10.077535 9.109586 8.055715 6.831293 4.677983 4.285308 3.080577 2.554024 0.000000 5.743461 2.061433 6.256035 12.026332 10.543822 12.800405 12.344530 10.119837 9.709859 7.830415 8.823529 8.349738 6.480788 4.444341 3.349988 1.101205 12.536914 12.501760 13.867737 12.776402 11.981727 13.446254 12.017197 10.926699 10.236424 8.684073 7.821469 4.647550 4.533223 3.682767 3.708958 1.805583 0.000000 5.142873 2.134500 5.182937 10.985659 9.518968 11.916709 11.280125 8.963124 8.857572 6.859802 7.673037 7.551031 5.558183 4.085919 2.720492 1.110701 11.392914 11.741446 12.957553 11.922818 10.808154 12.371943 11.070310 9.678711 9.498323 7.434794 7.219386 4.255474 4.591011 2.508326 3.139601 1.806504 1.805320 0.000000 1.5950024 0.1635421 0.1589232 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= 186 186 186 188 188 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7403 LenP2D= 23894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.566896949462 -730.677749980010 -0.110853030549 -730.774835280173 -0.097085300163 -730.127027170569 0.647808109605 -730.827318012779 -0.700290842210 -730.885534649279 -0.058216636500 -730.889894533366 -0.004359884087 -730.890265432435 -0.000370899069 -730.890286101360 -0.000020668925 -730.890292263803 -0.000006162444 -730.890455520198 -0.000163256395 -730.890455701070 -0.000000180872 -730.890455678985 0.000000022085 -730.890455796544 -0.000000117559 -730.890455810192 -0.000000013648 -730.890455810565 -0.000000000373 -730.890455810602 -0.000000000037 -730.890455810613 -0.000000000011 -730.890455811 18 7.280762920288e+02 -3.805290552930e+03 1.296436625631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80084523e-01 -4.88925177e-01 4.40297032e-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 8 8 8 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 0.013858779 -0.014894082 -0.008732866 -0.000937422 -0.002080766 -0.010710958 -0.027020890 0.061528845 0.022133359 0.002617882 0.006923861 0.003324472 0.012829418 0.004614952 0.003934602 0.004655385 0.001465127 -0.004537711 0.003171778 -0.002471170 0.005115749 0.000889309 0.003763916 0.001689272 0.001369813 -0.004766276 -0.001783614 -0.005798557 0.006505085 0.001645383 -0.004544114 0.009234941 0.003293294 -0.004758568 -0.010870723 -0.005213347 0.023206355 -0.046406050 -0.016162589 0.002999731 -0.001784358 -0.003592260 -0.008142356 -0.001709857 -0.008372436 -0.005020973 -0.005830813 -0.011810474 -0.004943292 -0.005792319 -0.003209161 -0.002992873 -0.005628254 -0.001749550 0.006760389 -0.000849977 0.001200823 -0.001282710 0.004544021 -0.003217906 -0.002580884 0.001102680 0.005076571 0.006862686 -0.000492811 0.000404748 -0.002722742 -0.004948534 -0.003560411 0.003810273 0.002529773 0.001632779 0.001394532 -0.004020937 -0.001390765 -0.002005968 0.000438996 -0.000098159 -0.000374815 0.001043706 0.000326235 -0.002694769 0.000198398 0.000607693 -0.006467095 0.003905526 0.006030022 0.002471603 0.004097127 0.001971976 0.006168375 0.000104655 0.001829372 0.001068042 -0.004602271 0.010502489 -0.006620404 -0.001874557 0.006343781 -0.005225919 0.007022147 0.007079590 0.061528845 0.010184061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.902388684452 -730.902413921047 -0.000025236596 -730.902414017276 -0.000000096228 -730.902414119920 -0.000000102644 -730.902414158610 -0.000000038690 -730.902414165676 -0.000000007065 -730.902414166366 -0.000000000690 -730.902414166383 -0.000000000017 -730.902414166395 -0.000000000013 -730.902414166 9 7.272618100970e+02 -3.771861199165e+03 1.280194356087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13239 0.85929 0.94804 0.90469 1.02225 1.16546 1.22872 0.23788 0.35175 0.43804 1.13239 0.85940 0.94557 0.90637 0.95371 1.34994 1.10556 0.18400 0.47459 0.36588 1.13253 0.85916 0.97429 0.85861 1.24612 1.08272 1.04813 0.38768 0.28491 0.38148 1.17432 0.81409 0.72220 0.61272 0.85428 0.90153 0.86361 0.08696 0.14692 0.06091 1.17447 0.81394 0.76154 0.40061 0.90885 0.89222 0.75769 -0.15044 -0.24057 0.12078 1.17427 0.81433 0.72635 0.69189 0.90754 0.92031 0.87071 0.20335 0.23559 0.14518 1.17427 0.81433 0.72643 0.69146 0.91808 0.88152 0.89869 0.21914 0.16765 0.19790 1.17439 0.81402 0.75043 0.56506 0.92179 0.90271 0.79043 0.13257 0.15722 0.24657 1.17436 0.81400 0.74934 0.55274 0.91892 0.91091 0.79003 0.06683 0.18369 0.22800 1.17433 0.81391 0.75168 0.47387 0.87950 0.91254 0.82441 -0.06220 -0.15898 0.16870 1.17441 0.81398 0.75444 0.56379 0.92444 0.91725 0.76142 0.07491 0.16043 0.20301 1.17440 0.81395 0.75218 0.58204 0.93171 0.90671 0.76653 0.07186 0.14072 0.21896 1.17462 0.81381 0.80401 0.24481 0.91129 0.79608 0.73975 0.07553 0.10312 0.15884 1.17442 0.81410 0.75097 0.62094 0.66212 0.99680 0.92387 0.04194 0.18684 0.12843 1.17442 0.81421 0.74842 0.60029 0.71600 0.96136 0.90881 0.00869 0.20961 0.11746 1.17437 0.81436 0.74871 0.66028 0.87150 0.94389 0.81289 0.16011 0.18775 0.12204 0.51775 0.27083 0.51137 0.27710 0.51069 0.27434 0.51065 0.25988 0.51070 0.26054 0.51070 0.27416 0.51132 0.27690 0.51577 0.24618 0.51638 0.25050 0.51078 0.22131 0.51231 0.21945 0.50894 0.24688 0.51331 0.24831 0.51283 0.25899 0.51268 0.28896 0.51241 0.28517 0.51385 0.25119 0.51227 0.28101 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 O O O 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 -0.288513 -0.277424 -0.255638 -0.237537 0.560926 -0.689516 -0.689481 -0.455188 -0.388827 0.222237 -0.348078 -0.359055 0.178141 -0.300455 -0.259285 -0.495911 0.211426 0.211523 0.214964 0.229466 0.228754 0.215147 0.211789 0.238050 0.233126 0.267905 0.268239 0.244189 0.238385 0.228188 0.198360 0.202413 0.234965 0.206718 0.00000 8.18290725e-01 -7.83160126e-01 4.94362267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0799 -1.9906 1.2565 3.1412 -81.1819 -95.5847 -95.6085 6.2258 -6.6724 0.1905 9.6098 -4.7930 -4.8168 6.2258 -6.6724 0.1905 4.4610 62.5234 6.1298 12.1415 -2.7491 60.1040 -12.6703 23.4809 3.3801 16.2889 -7322.1442 -669.8535 -437.4184 33.5648 -286.2433 -74.0718 12.2013 39.8315 -1.1975 -1429.2033 -1373.9583 -180.5297 -51.6030 -2.1034 -25.4247 0 -730.9024142 5.732E-9 2.149E-5 7.1446347,-3.5634419,-3.5811929,4.6287571,-4.9607683,0.1416501 C01 [X(C13H18O3)] 0.8182907 -0.7831601 0.4943623 @ 0.000058736 0.000034964 -0.000008236 -0.000013997 0.000008163 0.000018368 -0.000031815 0.000048807 -0.000002240 -0.000037853 0.000005283 0.000045834 0.000018497 -0.000009947 -0.000004665 0.000015857 -0.000012940 -0.000034148 0.000013687 -0.000003610 -0.000009442 -0.000004042 0.000013595 -0.000021562 -0.000010911 -0.000009254 0.000001591 -0.000058466 0.000037211 0.000002730 0.000023754 -0.000008146 -0.000003783 0.000028164 -0.000010830 -0.000005750 0.000053506 -0.000111161 -0.000009003 -0.000070902 0.000006648 0.000021162 0.000029473 0.000012003 -0.000008042 -0.000021909 -0.000018479 0.000021020 0.000007982 0.000002279 0.000001421 -0.000007434 0.000002031 0.000004596 -0.000007518 0.000002033 0.000001128 -0.000002691 -0.000006642 0.000000985 0.000000486 0.000005478 -0.000003243 -0.000007500 0.000005378 -0.000002318 0.000005040 0.000005485 0.000011566 -0.000001492 -0.000002307 -0.000004394 0.000002843 0.000002674 0.000006513 -0.000004480 0.000001033 -0.000008295 -0.000001965 0.000000897 0.000004743 0.000013534 -0.000005784 -0.000006047 0.000014858 -0.000008904 0.000009166 -0.000006723 -0.000005651 -0.000012624 0.000003025 0.000003492 0.000000721 0.000000187 0.000015368 -0.000000789 0.000002471 0.000001885 0.000003390 -0.000002400 -0.000001051 -0.000010355 204.13729999999993 AuxInfo=1/0/N:6,7,16,8,9,11,12,15,14,4,5,10,13,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1/rA:34OOO1CC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s1s3s10;s1;s2s14;s2;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227882 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:6,7,16,8,9,11,12,15,14,4,5,10,13,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1/rA:34OOO1CC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s1s3s10;s1;s2s14;s2;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4805.inp" -scrdir="/scratch/" chk=000227882-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227882 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 (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| 0.000116 0.000028 0.036854 0.011922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.464807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.5026062269 196 456 196 60 60 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 34 34 34 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 0 204.13729999999993 AuxInfo=1/0/N:6,7,16,8,9,11,12,15,14,4,5,10,13,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1/rA:34OOO1CC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s1s3s10;s1;s2s14;s2;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.707499 0.000000 2.336145 4.432242 0.000000 6.560402 10.115059 6.654041 0.000000 5.064792 8.617493 5.152435 1.529907 0.000000 7.144429 10.818910 7.460079 1.552648 2.547982 0.000000 7.158887 10.533639 7.460117 1.552731 2.547400 2.556740 0.000000 4.846991 8.228389 4.304927 2.564158 1.419477 3.636696 3.627711 0.000000 4.182768 7.766805 4.889543 2.571023 1.421807 3.150832 3.159814 2.437464 0.000000 2.397785 5.871739 2.441988 4.384499 2.854600 5.159477 5.161741 2.449435 2.449218 0.000000 3.703829 6.936931 2.897074 3.865233 2.463611 4.816868 4.811004 1.408840 2.819844 1.418068 0.000000 2.775361 6.381739 3.715937 3.869064 2.464663 4.458297 4.466585 2.820759 1.407435 1.420018 2.449780 0.000000 1.404714 4.514919 1.256739 5.872088 4.342328 6.605340 6.609780 3.795425 3.829401 1.488382 2.494965 2.548727 0.000000 1.486221 2.383657 2.755110 8.032785 6.526587 8.604264 8.629165 6.198143 5.667945 3.770723 4.945706 4.260665 2.456060 0.000000 2.478006 1.464419 3.300798 8.693888 7.203266 9.459577 9.091839 6.829013 6.387621 4.497536 5.572772 5.021455 3.214857 1.533164 0.000000 4.894212 1.461299 5.400691 11.019890 9.549399 11.847226 11.303509 9.129350 8.743594 6.879559 7.857703 7.405810 5.577760 3.725941 2.429127 0.000000 7.151283 10.646314 6.893515 1.108614 2.142970 2.164187 2.164128 2.594623 3.453442 4.833605 4.002049 4.607609 6.284140 8.586873 9.219763 11.521927 0.000000 6.871222 10.523190 7.532712 2.206488 2.841318 1.105768 2.829811 4.122523 2.913602 5.155994 5.117303 4.198458 6.547331 8.320664 9.201414 11.573732 3.096549 0.000000 8.236092 11.898815 8.511287 2.198024 3.506019 1.105728 2.790646 4.527462 4.180908 6.222900 5.795279 5.526085 7.682019 9.700942 10.528055 12.902581 2.500701 1.786489 0.000000 7.055295 10.755929 7.216249 2.207960 2.793958 1.104676 3.525677 3.579356 3.445091 5.076107 4.659871 4.555592 6.448782 8.463107 9.441973 11.861340 2.521245 1.786457 1.792106 0.000000 7.079756 10.258170 7.215911 2.208256 2.792858 3.525842 1.104747 3.563643 3.458644 5.079596 4.649250 4.568901 6.456083 8.505838 8.799988 10.912833 2.521701 3.850518 3.804291 4.384721 0.000000 8.248825 11.638957 8.511222 2.198187 3.505650 2.791208 1.105749 4.520033 4.187993 6.224805 5.790235 5.533012 7.685860 9.723247 10.197494 12.402993 2.500398 3.163985 2.568355 3.804395 1.792031 0.000000 6.887313 10.219013 7.533301 2.206348 2.840971 2.829070 1.105842 4.114636 2.923911 5.158812 5.112025 4.207968 6.552498 8.347900 8.808899 10.995558 3.096393 2.652960 3.162319 3.849956 1.786685 1.786626 0.000000 5.823944 9.081368 4.964795 2.760199 2.176771 3.866356 3.851496 1.096707 3.432595 3.440822 2.171192 3.917464 4.665334 7.111641 7.697001 9.934785 2.324187 4.589087 4.572480 3.745510 3.719390 4.559517 4.576387 0.000000 4.814783 8.319760 5.846301 2.778149 2.183282 3.019614 3.035784 3.434776 1.096306 3.437537 3.916115 2.164649 4.710296 6.268707 6.983589 9.290103 3.833971 2.437980 3.948441 3.520120 3.543287 3.961375 2.458751 4.343811 0.000000 4.048051 6.883782 2.558957 4.750654 3.461192 5.723340 5.714719 2.187765 3.914821 2.167440 1.095120 3.434855 2.670280 5.056035 5.597611 7.746815 4.693921 6.117689 6.654325 5.471142 5.455532 6.646631 6.109802 2.519274 5.011034 0.000000 2.409154 5.867538 4.021084 4.750280 3.458031 5.177794 5.191335 3.914215 2.180563 2.173234 3.436454 1.093505 2.765710 3.806637 4.593239 6.924508 5.584404 4.715262 6.229493 5.307421 5.329364 6.241109 4.731043 5.010910 2.502111 4.329459 0.000000 2.129551 2.706079 2.457458 8.359304 6.838827 8.907160 9.108112 6.327473 6.141822 4.020954 4.997375 4.760536 2.594029 1.102723 2.180839 4.050637 8.809315 8.718527 10.008480 8.642044 8.993511 10.188578 8.931900 7.146151 6.846256 4.909821 4.483197 0.000000 2.064507 2.581270 3.765422 8.485726 7.025700 8.905641 9.058494 6.872494 6.013335 4.433494 5.712436 4.639044 3.298566 1.100606 2.176307 3.981849 9.134269 8.500072 10.000138 8.766914 9.030803 10.137301 8.666538 7.842689 6.458258 5.942459 3.968789 1.812884 0.000000 2.827186 2.130987 2.828511 8.548361 7.058259 9.447587 8.959965 6.502683 6.436728 4.355359 5.204978 5.124192 3.064563 2.185950 1.110197 2.692530 8.958138 9.313053 10.497177 9.423325 8.567134 10.058547 8.799383 7.266058 7.155330 5.060848 4.921731 2.479166 3.097908 0.000000 2.663347 2.129321 3.919790 8.475387 7.047326 9.265920 8.697779 6.850617 6.125806 4.569612 5.725240 4.832023 3.545845 2.183035 1.112306 2.731206 9.082119 8.933603 10.305107 9.372398 8.386132 9.795213 8.320317 7.770765 6.599364 5.916085 4.291348 3.098879 2.557419 1.809785 0.000000 5.082126 2.135159 5.868001 10.946935 9.529582 11.799723 11.083138 9.235142 8.655881 7.018404 8.051874 7.379014 5.858994 4.115010 2.723747 1.111149 11.506845 11.471383 12.827843 11.913960 10.668005 12.169019 10.704635 10.077535 9.109586 8.055714 6.831292 4.677983 4.285308 3.080576 2.554023 0.000000 5.743462 2.061433 6.256036 12.026333 10.543822 12.800405 12.344530 10.119836 9.709860 7.830416 8.823529 8.349738 6.480788 4.444342 3.349988 1.101205 12.536915 12.501759 13.867737 12.776401 11.981727 13.446254 12.017197 10.926699 10.236424 8.684073 7.821469 4.647550 4.533224 3.682767 3.708958 1.805583 0.000000 5.142873 2.134501 5.182937 10.985659 9.518967 11.916709 11.280125 8.963123 8.857572 6.859802 7.673037 7.551030 5.558182 4.085919 2.720492 1.110701 11.392914 11.741445 12.957553 11.922817 10.808153 12.371942 11.070310 9.678711 9.498323 7.434794 7.219385 4.255474 4.591011 2.508326 3.139601 1.806504 1.805321 0.000000 C13H18O3 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 0 204.13729999999993 AuxInfo=1/0/N:6,7,16,8,9,11,12,15,14,4,5,10,13,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1/rA:34OOO1CC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s1s3s10;s1;s2s14;s2;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5950022 0.1635421 0.1589232 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= 8778 NPrTT= 44346 LenC2= 7403 LenP2D= 23894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.589951704588 -730.689164152895 -0.099212448307 -730.736097860003 -0.046933707108 -730.292897533583 0.443200326420 -730.866665430210 -0.573767896627 -730.899027507629 -0.032362077420 -730.902353360059 -0.003325852430 -730.902438060227 -0.000084700167 -730.902459463630 -0.000021403403 -730.902462293839 -0.000002830209 -730.902412587267 0.000049706572 -730.902412738885 -0.000000151618 -730.902412733412 0.000000005473 -730.902412792492 -0.000000059080 -730.902412794208 -0.000000001716 -730.902412794458 -0.000000000249 -730.902412794491 -0.000000000033 -730.902412794475 0.000000000015 -730.902412794 18 7.272618205410e+02 -3.771861249485e+03 1.280194409923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203116. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 3.61D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.06D+02 2.10D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 3.31D-01 4.92D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 9.76D-05 9.64D-04. 59 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 8.18D-09 1.45D-05. 5 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 9.85D-13 1.34D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 5.88D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.888 -7.100 134.687 7.293 11.573 103.894 347.358 -21.566 278.511 20.762 45.945 167.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.900S Sun Jan 7 08:51:51 2018 -18.80370 -18.76453 -18.75597 -10.02608 -9.95098 -9.94436 -9.93676 -9.92484 -9.92358 -9.91605 -9.91500 -9.91436 -9.91116 -9.91095 -9.88976 -9.88951 -1.00297 -0.93426 -0.92508 -0.79075 -0.73790 -0.70314 -0.68233 -0.67565 -0.62277 -0.61930 -0.58404 -0.55961 -0.55526 -0.51820 -0.50351 -0.47580 -0.43971 -0.43813 -0.42586 -0.41233 -0.40786 -0.40081 -0.39379 -0.38504 -0.38174 -0.38027 -0.37437 -0.37171 -0.35672 -0.34557 -0.34276 -0.33276 -0.31826 -0.31344 -0.30124 -0.29569 -0.29327 -0.28625 -0.27037 -0.25368 -0.23403 -0.22735 -0.22653 -0.20555 -0.08327 -0.04423 0.00508 0.02401 0.08181 0.08645 0.09099 0.09959 0.10174 0.10620 0.10705 0.11314 0.12472 0.12899 0.14227 0.14824 0.15320 0.15732 0.16226 0.16393 0.16993 0.17193 0.17535 0.18066 0.18251 0.18908 0.19821 0.20868 0.21330 0.21503 0.22028 0.22241 0.23836 0.24061 0.25074 0.25162 0.26454 0.26839 0.27802 0.28537 0.29469 0.29888 0.30622 0.31228 0.31842 0.32403 0.33027 0.33479 0.34436 0.35169 0.36063 0.36298 0.37490 0.38764 0.38984 0.39670 0.40644 0.41220 0.42726 0.43445 0.43826 0.44367 0.44828 0.45416 0.47220 0.48152 0.51505 0.52661 0.52977 0.54499 0.57540 0.60983 0.62839 0.63899 0.66615 0.68632 0.71133 0.72303 0.74073 0.76124 0.77924 0.79669 0.83527 0.84279 0.85865 0.87080 0.88674 0.91661 0.92239 0.94440 0.94588 0.95247 0.96904 0.97208 0.99175 1.01079 1.02561 1.05151 1.05488 1.05916 1.07876 1.08696 1.10374 1.11022 1.12210 1.12357 1.16612 1.17019 1.20145 1.21138 1.21650 1.22604 1.28160 1.28507 1.36112 1.39026 1.48597 1.66559 1.70935 1.77516 22.29643 22.47786 22.48196 22.52401 22.54658 22.57465 22.59455 22.61137 22.61794 22.66711 22.67844 22.73382 22.78359 41.51610 41.52063 41.56036 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 O O O 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 -0.288542 -0.277417 -0.255662 -0.237650 0.560951 -0.689491 -0.689441 -0.455194 -0.388852 0.222249 -0.348100 -0.359063 0.178190 -0.300408 -0.259303 -0.495896 0.211451 0.211534 0.214968 0.229467 0.228755 0.215142 0.211784 0.238049 0.233133 0.267919 0.268257 0.244172 0.238376 0.228179 0.198356 0.202411 0.234958 0.206717 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 O O O C C C C C C C C C C C C C -0.288542 -0.277417 -0.255662 -0.026198 0.560951 -0.033521 -0.033760 -0.217145 -0.155719 0.222249 -0.080181 -0.090806 0.178190 0.182140 0.167232 0.148190 0.00000 7.91754908e-01 -7.93542210e-01 5.20369250e-01 2.32888395e+02 -7.10025341e+00 1.34687082e+02 7.29274521e+00 1.15729108e+01 1.03893688e+02 -4.9274 -3.0190 -0.0008 -0.0006 -0.0002 12.8742 26.8362 36.0353 40.6423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7255 35.7783 40.2466 60.5373 70.7439 83.3069 92.3299 121.5961 174.5540 200.8792 209.9660 218.6334 223.1875 234.2902 252.1829 291.9801 336.5718 354.8844 407.2459 407.9523 424.6178 475.0336 514.7179 538.9279 603.0149 633.1649 686.7304 721.1891 766.9993 776.4538 831.6430 858.8193 865.6891 888.6137 889.6873 919.8311 936.1362 956.2445 985.5876 993.9181 1010.1563 1049.3224 1051.4492 1065.4531 1089.4248 1106.1056 1109.7805 1114.3692 1132.6891 1155.6312 1161.4299 1186.0931 1199.8777 1220.9675 1250.4315 1273.8939 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