Gaussian 09 GINC-KIMIK2028 CBGUSER 000104099 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.03259999999983 0 1 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8970.inp" -scrdir="/scratch/" chk=000104099.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104099 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 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 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 6 10 9 11 9 7 8 9 18 19 20 21 22 23 12 13 16 24 25 14 26 15 27 17 28 17 29 30 31 1.782 1.721 1.4211 1.3707 1.3653 1.4312 1.2255 1.5279 1.5254 1.5263 1.0957 1.0951 1.0971 1.0962 1.0961 1.0953 1.3902 1.3901 1.5176 1.096 1.0966 1.3949 1.0838 1.3948 1.0859 1.3949 1.087 1.3948 1.087 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 3 3 3 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 4 4 5 3 3 12 4 4 4 16 16 24 10 10 14 10 10 15 12 12 17 13 13 17 1 1 1 11 11 30 2 2 14 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 10 11 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 12 13 13 16 24 25 24 25 25 14 26 26 15 27 27 17 28 28 17 29 29 11 30 31 30 31 31 14 15 15 116.8206 115.6339 108.2223 108.0434 109.9397 110.9423 110.6959 108.9543 111.5278 113.3327 110.3379 108.1533 107.4169 105.7447 111.6135 110.6703 111.717 106.0418 108.1479 108.4251 125.3832 110.607 123.9854 119.6562 119.6722 120.6715 109.7248 109.0659 109.524 109.2355 110.3543 108.9121 119.661 121.2827 119.0352 119.6689 121.1352 119.1786 119.9977 119.1842 120.8172 120.0024 119.1981 120.7987 110.8154 108.0681 106.7217 111.1019 110.7833 109.2099 120.0002 120.0013 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 7 7 8 8 3 3 13 13 3 3 12 12 4 4 4 24 24 24 25 25 25 10 10 26 26 10 10 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 7 8 9 12 13 5 6 16 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 4 5 4 5 14 26 14 26 15 27 15 27 1 30 31 1 30 31 1 30 31 17 28 17 28 17 29 17 29 2 15 2 15 2 14 2 14 61.0101 -178.7908 -60.0024 90.0026 -89.9288 0.0044 -178.2536 179.9941 60.3759 -58.7285 50.863 -71.4747 170.1628 -67.506 170.1563 51.7937 171.4055 49.0678 -69.2948 54.1843 -63.6661 175.411 172.6616 54.8112 -66.1116 -65.2292 176.9204 55.9976 -62.2013 119.5115 178.2841 -0.0031 56.026 -122.2612 -179.9292 1.7568 0.0015 -178.3125 179.9315 -1.5927 0.0008 178.4767 60.9292 -178.9142 -57.3342 -179.5564 -59.3999 62.1802 -59.8474 60.3092 -178.1108 0.0037 -179.6614 178.3557 -1.3093 -0.0082 179.688 -178.514 1.1822 179.9442 -0.0111 -0.3964 179.6484 -179.9419 0.0134 0.3669 -179.6779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8501 LenP2D= 27259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.96D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00396 0.00481 0.00583 0.01332 0.01884 0.02132 0.02156 0.02157 0.02158 0.02160 0.02171 0.02190 0.02227 0.02246 0.02318 0.02725 0.04416 0.05119 0.05269 0.05555 0.05633 0.05665 0.05768 0.05781 0.05877 0.06050 0.07337 0.08935 0.11218 0.13786 0.14672 0.15541 0.15665 0.15997 0.15998 0.16000 0.16000 0.16005 0.16018 0.16043 0.16086 0.16221 0.17183 0.17798 0.19250 0.22009 0.22246 0.23157 0.24121 0.24708 0.25007 0.25135 0.25146 0.26137 0.28186 0.29180 0.29531 0.29947 0.30516 0.32094 0.33828 0.34010 0.34086 0.34113 0.34132 0.34184 0.34214 0.34322 0.34422 0.34641 0.34805 0.35166 0.35251 0.35575 0.36705 0.40379 0.41519 0.42466 0.42841 0.46236 0.46519 0.47634 0.48683 0.51303 0.52522 0.90326 RFO step: Lambda=-2.20968143D-07. 1 2 3 0.00239091 0.00000422 0.00000000 0.00000339 0.00000065 0.00000065 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 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 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 3.56614 3.45156 2.83856 2.68922 2.63887 2.80834 2.36409 2.90580 2.90923 2.93243 2.08507 2.08281 2.08476 2.08084 2.08455 2.08704 2.67356 2.67436 2.86285 2.09418 2.08600 2.66964 2.06742 2.66977 2.06756 2.66147 2.06689 2.66194 2.06684 2.07959 2.07752 2.07128 2.01041 1.94339 1.79960 1.92571 1.96398 1.90818 1.92104 1.90511 1.94648 1.92316 1.91185 1.90211 1.87454 1.92168 1.90126 1.93418 1.90010 1.90800 1.89813 2.13746 1.95486 2.19051 2.07640 2.09793 2.10373 1.88213 1.89473 1.91383 1.91944 1.96559 1.88711 2.09105 2.08810 2.10374 2.09258 2.09029 2.10004 2.07583 2.10286 2.10445 2.07398 2.10621 2.10297 1.94926 1.83731 1.84644 1.93258 1.95698 1.93609 2.07828 2.07589 2.12895 1.12321 -3.05006 -0.99898 1.68151 -1.56802 -0.01111 -3.12535 -3.10280 1.10138 -0.95684 0.99176 -1.12312 3.07994 -1.01883 -3.13370 1.06936 3.12412 1.00924 -1.07088 1.01023 -1.07223 3.12335 3.10607 1.02361 -1.06400 -1.04413 -3.12659 1.06899 -0.97474 2.19521 -3.11767 0.05227 0.99984 -2.11340 3.05399 -0.06178 0.02070 -3.09507 -3.05265 0.06384 -0.02070 3.09580 1.26225 -2.97943 -0.80675 -2.95773 -0.91622 1.25645 -0.85173 1.18978 -2.92073 -0.00443 -3.13595 3.11111 -0.02042 0.00440 3.13803 -3.11195 0.02168 -3.14125 -0.01206 -0.00974 3.11945 3.14128 0.01207 0.00763 -3.12158 -0.00001 -0.00005 0.00011 -0.00007 0.00002 0.00001 0.00011 0.00005 -0.00002 0.00005 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00047 0.00000 -0.00016 -0.00016 -0.00008 -0.00005 -0.00017 -0.00005 -0.00002 0.00001 0.00010 0.00007 0.00008 0.00005 0.00002 0.00007 0.00003 0.00024 -0.00003 0.00007 0.00007 0.00004 0.00006 0.00004 0.00013 0.00004 0.00012 0.00005 -0.00002 0.00007 0.00015 0.00025 0.00010 -0.00011 -0.00024 -0.00005 0.00000 0.00030 0.00016 0.00010 0.00003 -0.00011 0.00010 -0.00028 0.00032 -0.00004 -0.00009 -0.00024 0.00000 0.00005 0.00001 -0.00004 0.00006 -0.00002 0.00008 -0.00007 -0.00020 0.00002 0.00009 0.00021 -0.00007 -0.00004 0.00005 0.00008 -0.00013 -0.00001 0.00010 -0.00010 0.00010 -0.00012 0.00002 0.00017 -0.00015 -0.00001 -0.00006 0.00011 0.00017 0.00002 -0.00008 -0.00014 0.00013 0.00010 -0.00024 -0.00045 -0.00053 -0.00035 -0.00001 -0.00010 -0.00016 -0.00041 -0.00027 -0.00042 -0.00043 0.00088 0.00084 0.00111 0.00098 0.00094 0.00121 0.00063 0.00060 0.00087 0.00161 0.00173 0.00176 0.00163 0.00176 0.00178 0.00181 0.00193 0.00195 -0.00037 -0.00064 -0.00033 -0.00060 -0.00046 -0.00073 -0.00011 -0.00003 -0.00003 0.00005 0.00013 -0.00010 0.00004 -0.00019 0.00032 0.00044 0.00021 0.00035 0.00047 0.00024 0.00040 0.00052 0.00028 0.00007 -0.00002 -0.00001 -0.00010 -0.00008 0.00003 0.00014 0.00026 -0.00014 -0.00011 -0.00005 -0.00002 0.00015 0.00012 0.00004 0.00001 0.00008 -0.00003 0.00050 -0.00008 0.00004 0.00008 0.00022 0.00019 -0.00012 0.00025 0.00000 -0.00009 -0.00012 -0.00011 -0.00003 -0.00009 -0.00006 0.00003 -0.00023 0.00004 -0.00009 -0.00019 -0.00001 -0.00015 -0.00005 -0.00008 -0.00001 -0.00008 -0.00002 0.00002 -0.00007 -0.00004 -0.00019 0.00016 -0.00028 -0.00067 0.00030 -0.00002 0.00049 0.00015 -0.00018 -0.00010 0.00003 -0.00002 0.00012 0.00012 -0.00039 -0.00008 0.00013 0.00014 0.00007 -0.00004 0.00012 -0.00009 -0.00015 0.00024 -0.00009 0.00016 0.00002 -0.00013 -0.00019 0.00010 0.00004 0.00002 -0.00017 0.00015 0.00005 -0.00008 0.00003 0.00006 0.00004 -0.00010 -0.00001 0.00005 -0.00004 0.00005 -0.00014 -0.00005 -0.00004 -0.00001 0.00019 -0.00001 0.00004 -0.00003 0.00105 0.00131 0.00142 0.00017 0.00019 -0.00042 -0.00008 -0.00067 -0.00054 -0.00052 0.00130 0.00128 0.00132 0.00137 0.00134 0.00138 0.00055 0.00053 0.00056 0.00229 0.00229 0.00250 0.00246 0.00246 0.00267 0.00299 0.00300 0.00320 -0.00188 -0.00152 -0.00163 -0.00128 -0.00232 -0.00196 0.00008 -0.00014 0.00004 -0.00018 -0.00002 0.00018 0.00000 0.00020 -0.00039 -0.00056 -0.00036 -0.00039 -0.00056 -0.00035 -0.00040 -0.00057 -0.00037 -0.00009 -0.00006 0.00012 0.00016 0.00002 -0.00006 -0.00018 -0.00026 0.00012 0.00012 0.00008 0.00008 -0.00008 -0.00008 0.00000 0.00000 -0.00001 -0.00050 0.00050 -0.00024 -0.00012 0.00000 0.00017 0.00002 -0.00016 0.00023 0.00001 0.00001 -0.00005 -0.00004 0.00002 -0.00007 0.00001 0.00007 0.00001 0.00000 -0.00001 -0.00012 0.00003 -0.00008 -0.00001 0.00004 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00011 0.00007 0.00026 -0.00039 -0.00091 0.00024 -0.00002 0.00079 0.00031 -0.00008 -0.00008 -0.00007 0.00008 -0.00016 0.00045 -0.00043 -0.00017 -0.00011 0.00014 0.00012 -0.00004 0.00007 -0.00004 -0.00017 0.00032 -0.00016 -0.00004 0.00004 -0.00004 0.00002 0.00003 0.00000 0.00007 -0.00008 0.00002 0.00004 0.00003 -0.00007 0.00016 -0.00007 -0.00008 0.00016 -0.00010 -0.00005 -0.00001 -0.00002 0.00012 -0.00002 -0.00010 0.00005 0.00012 0.00015 -0.00027 0.00059 0.00078 0.00107 0.00016 0.00010 -0.00058 -0.00049 -0.00094 -0.00096 -0.00095 0.00218 0.00212 0.00242 0.00235 0.00229 0.00259 0.00119 0.00112 0.00143 0.00389 0.00403 0.00425 0.00409 0.00422 0.00445 0.00480 0.00493 0.00516 -0.00225 -0.00216 -0.00197 -0.00187 -0.00279 -0.00269 -0.00003 -0.00017 0.00001 -0.00013 0.00010 0.00008 0.00004 0.00001 -0.00007 -0.00012 -0.00015 -0.00004 -0.00009 -0.00011 -0.00001 -0.00006 -0.00009 -0.00003 -0.00009 0.00011 0.00006 -0.00006 -0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00006 0.00007 0.00004 0.00004 0.00001 3.56613 3.45106 2.83906 2.68898 2.63875 2.80834 2.36426 2.90582 2.90907 2.93266 2.08508 2.08282 2.08470 2.08080 2.08457 2.08696 2.67357 2.67442 2.86286 2.09418 2.08598 2.66953 2.06745 2.66969 2.06755 2.66152 2.06692 2.66198 2.06687 2.07959 2.07751 2.07139 2.01048 1.94365 1.79921 1.92479 1.96422 1.90816 1.92183 1.90541 1.94641 1.92308 1.91178 1.90219 1.87437 1.92212 1.90082 1.93402 1.89999 1.90814 1.89825 2.13742 1.95493 2.19047 2.07623 2.09826 2.10357 1.88209 1.89477 1.91379 1.91946 1.96562 1.88711 2.09112 2.08802 2.10376 2.09262 2.09032 2.09997 2.07598 2.10279 2.10437 2.07414 2.10610 2.10292 1.94925 1.83729 1.84655 1.93256 1.95688 1.93614 2.07839 2.07604 2.12869 1.12380 -3.04928 -0.99791 1.68167 -1.56792 -0.01169 -3.12584 -3.10373 1.10043 -0.95779 0.99394 -1.12100 3.08237 -1.01648 -3.13142 1.07195 3.12531 1.01037 -1.06945 1.01412 -1.06820 3.12760 3.11015 1.02783 -1.05955 -1.03933 -3.12166 1.07415 -0.97699 2.19305 -3.11964 0.05040 0.99706 -2.11609 3.05396 -0.06195 0.02071 -3.09520 -3.05255 0.06392 -0.02066 3.09581 1.26218 -2.97954 -0.80690 -2.95777 -0.91631 1.25634 -0.85173 1.18973 -2.92081 -0.00446 -3.13604 3.11122 -0.02036 0.00434 3.13801 -3.11199 0.02168 -3.14128 -0.01206 -0.00971 3.11951 3.14135 0.01211 0.00766 -3.12157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000024 0.009519 0.002391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.058459e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 6 10 9 11 9 7 8 9 18 19 20 21 22 23 12 13 16 24 25 14 26 15 27 17 28 17 29 30 31 1.8871 1.8265 1.5021 1.4231 1.3964 1.4861 1.251 1.5377 1.5395 1.5518 1.1034 1.1022 1.1032 1.1011 1.1031 1.1044 1.4148 1.4152 1.515 1.1082 1.1039 1.4127 1.094 1.4128 1.0941 1.4084 1.0938 1.4086 1.0937 1.1005 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 6 9 3 3 3 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 4 4 5 3 3 12 4 4 4 16 16 24 10 10 14 10 10 15 12 12 17 13 13 17 1 1 1 11 11 30 2 2 14 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 10 11 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 12 13 13 16 24 25 24 25 25 14 26 26 15 27 27 17 28 28 17 29 29 11 30 31 30 31 31 14 15 15 118.6754 115.1882 111.3483 103.1092 110.3349 112.5275 109.3306 110.0674 109.1547 111.5252 110.1887 109.5409 108.9826 107.403 110.1041 108.9341 110.8205 108.8678 109.3206 108.7547 122.4672 112.0052 125.507 118.9691 120.2027 120.5351 107.8381 108.5602 109.6543 109.9757 112.6201 108.1236 119.8083 119.6394 120.5356 119.896 119.7647 120.3236 118.9362 120.4852 120.576 118.8304 120.6767 120.4914 111.6842 105.2701 105.7931 110.7287 112.1265 110.93 119.0764 118.9399 121.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 10 10 10 6 6 11 11 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 7 7 8 8 3 3 13 13 3 3 12 12 4 4 4 24 24 24 25 25 25 10 10 26 26 10 10 27 27 12 12 28 28 13 13 29 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 7 8 9 12 13 5 6 16 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 4 5 4 5 14 26 14 26 15 27 15 27 1 30 31 1 30 31 1 30 31 17 28 17 28 17 29 17 29 2 15 2 15 2 14 2 64.3552 -174.7556 -57.2376 96.3433 -89.8408 -0.6368 -179.0695 -177.7772 63.1046 -54.8229 56.8238 -64.3498 176.4678 -58.3744 -179.548 61.2696 178.9988 57.8253 -61.3572 57.8821 -61.4342 178.9549 177.9646 58.6483 -60.9626 -59.8241 -179.1404 61.2488 -55.8482 125.7761 -178.6294 2.9949 57.2868 -121.0889 174.9809 -3.5397 1.1861 -177.3344 -174.9041 3.658 -1.1859 177.3761 72.3216 -170.7086 -46.2236 -169.4654 -52.4955 71.9895 -48.8003 68.1696 -167.3454 -0.2537 -179.6768 178.2534 -1.1697 0.252 179.7962 -178.3018 1.2423 -179.9805 -0.6912 -0.558 178.7313 179.9819 0.6917 0.4369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 263.03259999999983 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632617 0.000000 4.819353 5.871922 0.000000 3.057125 7.070484 2.834258 0.000000 5.022417 6.469692 3.379782 2.302941 0.000000 5.105550 6.634243 1.421125 2.379207 2.433620 0.000000 6.520518 6.546520 2.389958 3.716675 2.782132 1.527862 0.000000 5.398106 8.086225 2.385247 2.813470 3.464934 1.525420 2.515419 0.000000 4.302979 6.561356 2.414266 1.365321 1.225469 1.526315 2.512426 2.483757 0.000000 5.023262 4.501265 1.370659 3.414980 3.516645 2.378247 2.866812 3.668482 2.890331 0.000000 2.720409 7.480573 4.176118 1.431162 2.709758 3.708074 4.878257 4.137677 2.367065 4.502029 0.000000 4.183556 4.000102 2.386843 3.258891 3.576570 3.218173 3.926761 4.489761 3.081339 1.390201 3.980966 0.000000 6.381869 3.999923 2.386938 4.700279 4.316312 3.217686 3.046348 4.506028 3.936105 1.390087 5.768077 2.415906 0.000000 5.032066 2.703350 3.658699 4.481742 4.418127 4.453176 4.872567 5.817029 4.223190 2.407861 4.949394 1.394925 2.789658 0.000000 6.967588 2.703287 3.658650 5.617610 5.035695 4.452723 4.195464 5.829472 4.881906 2.407718 6.474461 2.789687 1.394762 2.415941 0.000000 1.781980 8.335075 5.004005 2.411937 4.205780 4.776680 6.121664 4.920669 3.673451 5.408016 1.517610 4.764768 6.764458 5.723312 7.470646 0.000000 6.391013 1.720972 4.150951 5.527619 5.079613 4.956357 4.983215 6.383563 5.000418 2.780293 6.126321 2.416033 2.415869 1.394902 1.394809 7.022140 0.000000 7.190995 6.754928 2.600304 4.545301 3.863522 2.182543 1.095687 2.843203 3.471759 3.109405 5.809788 4.384980 2.962296 5.287699 4.184012 6.952493 5.205574 0.000000 6.690259 5.715779 2.785599 4.021141 2.630468 2.204326 1.095121 3.485395 2.724626 2.722397 5.005788 3.625601 2.659587 4.308254 3.533987 6.349218 4.269935 1.774123 0.000000 7.052148 7.443372 3.340022 4.064925 2.866040 2.168648 1.097066 2.701662 2.837907 3.914482 5.095048 4.864043 4.112725 5.802482 5.188785 6.389596 5.941390 1.767394 1.747815 0.000000 4.667426 8.366929 2.620433 2.559233 3.922772 2.181826 3.476545 1.096182 2.787486 3.928931 3.836411 4.529188 4.971130 5.916993 6.261620 4.300335 6.660173 3.802694 4.350543 3.752098 0.000000 6.242799 8.412164 2.679994 3.841656 4.378150 2.169948 2.728572 1.096078 3.448328 3.981936 5.204223 5.020403 4.578705 6.309294 5.963694 5.924471 6.707265 2.616081 3.785453 2.954261 1.751298 0.000000 5.871878 8.798457 3.350177 3.113944 3.436643 2.182469 2.833769 1.095338 2.713711 4.528812 4.214793 5.269914 5.321302 6.556981 6.598240 5.066992 7.132729 3.306965 3.790080 2.577913 1.774638 1.777659 0.000000 3.688114 8.216315 4.805161 2.067399 2.684815 4.035416 5.031837 4.311624 2.644101 5.224730 1.095982 4.852924 6.403866 5.796613 7.145545 2.144821 6.881459 6.028728 5.193183 5.010932 4.139087 5.407689 4.103955 0.000000 2.919518 6.705517 4.376375 2.073610 2.668488 4.055577 5.057592 4.811275 2.639455 4.360635 1.096632 3.592383 5.543412 4.305205 6.029834 2.159511 5.501061 6.016316 4.947385 5.365220 4.630650 5.843098 4.967731 1.784064 0.000000 3.102500 4.845181 2.644659 2.612849 3.511919 3.324356 4.358282 4.381282 2.882157 2.161472 3.172750 1.083782 3.404096 2.141936 3.873113 3.760057 3.391380 4.930153 4.219944 5.185029 4.197530 5.058219 5.111118 4.156884 2.848317 0.000000 7.145816 4.848300 2.643228 5.222806 4.767593 3.320600 2.831901 4.407718 4.357687 2.161628 6.413533 3.405193 1.085932 3.875310 2.145102 7.433430 3.394227 2.374121 2.638037 3.849778 5.008354 4.241648 5.201657 6.957189 6.316907 4.310886 0.000000 4.835223 2.866875 4.530031 4.837964 4.902217 5.259265 5.792408 6.572957 4.783849 3.388231 5.017571 2.146169 3.876545 1.086977 3.406422 5.634533 2.163515 6.293871 5.219573 6.660931 6.564174 7.158276 7.266376 5.899965 4.232164 2.451062 4.962185 0.000000 8.053054 2.866477 4.530127 6.624906 5.869818 5.258641 4.752729 6.592739 5.796034 3.388164 7.502255 3.876579 2.146173 3.406317 1.086978 8.538923 2.163237 4.576835 4.049807 5.685339 7.112309 6.608313 7.332833 8.122863 7.052374 4.959995 2.454530 4.313780 0.000000 2.362115 8.853359 6.020258 3.366911 4.829254 5.744969 7.012873 5.929758 4.513183 6.317910 2.166450 5.549873 7.645937 6.348947 8.244267 1.093405 7.674175 7.900552 7.158728 7.218202 5.347832 6.958780 5.978459 2.490026 2.513001 4.545737 8.366382 6.106601 9.310044 0.000000 2.343815 9.150225 5.166240 2.660758 4.636127 4.855341 6.257997 4.653299 3.956669 5.817038 2.162767 5.384871 7.183320 6.484144 8.040296 1.093799 7.737523 7.022018 6.660847 6.444910 3.900967 5.609236 4.722372 2.503445 3.071756 4.412443 7.731433 6.507592 9.094377 1.782960 0.000000 0.4864635 0.2354518 0.1813663 -10.03698 -9.98266 -9.97893 -9.96794 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74382 1.22406 0.97366 1.01226 1.08313 0.91928 1.79603 1.79946 1.79307 0.22783 0.22763 0.22811 0.83839 0.88147 0.80045 0.81245 0.88301 0.75048 0.74381 1.22406 0.97423 1.01010 1.08679 0.92190 1.79028 1.79843 1.80038 0.22780 0.22725 0.22767 0.77083 0.87331 0.89173 0.67319 0.84479 0.91873 1.13217 0.85952 0.93167 0.90079 1.09380 1.26214 1.13462 0.22854 0.36556 0.35438 1.13230 0.85931 0.94566 0.89410 1.16775 1.08362 1.20556 0.33347 0.22913 0.37233 1.13249 0.85916 0.97599 0.84568 1.10625 1.21340 1.07536 0.38087 0.40074 0.20105 1.17441 0.81376 0.75153 0.45856 0.86011 0.86622 0.81571 -0.01740 0.01187 0.05227 1.17418 0.81425 0.72525 0.69724 0.91814 0.89575 0.92520 0.20106 0.19307 0.19834 1.17419 0.81423 0.72641 0.70052 0.88958 0.92955 0.91721 0.16169 0.22305 0.19840 1.17456 0.81380 0.80673 0.23332 0.76425 0.82637 0.88234 0.14183 0.08302 0.07164 1.17434 0.81390 0.77268 0.28101 0.84358 0.91745 0.82051 -0.01320 -0.08768 0.17004 1.17431 0.81420 0.74777 0.57040 0.92611 0.82435 0.87578 0.15433 0.05064 0.07516 1.17432 0.81400 0.75492 0.52775 0.94343 0.91820 0.78629 0.12207 0.08637 0.21213 1.17434 0.81403 0.75526 0.51153 0.91208 0.94046 0.79093 0.01987 0.17406 0.22733 1.17435 0.81406 0.75285 0.50977 0.89865 0.94450 0.79058 -0.08997 0.16650 0.21462 1.17435 0.81407 0.75254 0.50819 0.94095 0.90217 0.79183 0.15640 -0.05886 0.20598 1.17429 0.81413 0.72831 0.78332 0.88731 0.91857 0.85531 0.14223 0.19629 0.14034 1.17435 0.81400 0.75229 0.62223 0.84998 0.91837 0.83898 -0.01795 0.02079 0.21720 0.51273 0.26389 0.51155 0.22782 0.51198 0.25607 0.50942 0.23113 0.51131 0.25264 0.51228 0.27146 0.51491 0.24644 0.51300 0.23817 0.51424 0.20805 0.51670 0.23017 0.51594 0.22885 0.51604 0.23009 0.51109 0.22165 0.51136 0.21265 3.4208 1.2219 -0.9415 3.7525 -102.3685 -106.4703 -124.3622 -7.5599 -5.7627 5.7356 8.6985 4.5967 -13.2952 -7.5599 -5.7627 5.7356 109.6757 105.3706 0.8200 10.9443 38.8132 -15.8493 6.9643 24.3804 -13.1406 16.0974 -4579.2287 -2253.1019 -658.0627 -191.9689 -211.7920 29.1444 82.1871 -126.8251 46.1614 -1134.4689 -918.7797 -486.0214 60.5531 -91.3053 3.8828 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 0 263.03259999999983 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.076743 0.000000 5.035842 6.043637 0.000000 3.268794 7.190761 2.890848 0.000000 5.107889 7.037629 3.541202 2.321780 0.000000 5.388806 6.959445 1.502102 2.445789 2.495613 0.000000 6.734477 7.056824 2.510469 3.770256 2.821458 1.537683 0.000000 5.823569 8.329186 2.382300 2.919001 3.539214 1.539500 2.558995 0.000000 4.491188 6.913875 2.506857 1.396428 1.251022 1.551774 2.520353 2.533276 0.000000 4.966288 4.623929 1.423076 3.430294 3.757414 2.516526 3.097703 3.735935 3.021779 0.000000 2.822938 7.600424 4.290193 1.486111 2.715961 3.815943 4.954375 4.299459 2.434124 4.556272 0.000000 3.890548 4.111150 2.444801 3.289176 3.984396 3.410728 4.232144 4.564308 3.325866 1.414788 4.062613 0.000000 6.279056 4.109307 2.460536 4.734859 4.558091 3.373327 3.329673 4.630927 4.068131 1.415208 5.819515 2.457429 0.000000 4.508072 2.796403 3.737456 4.522482 4.911911 4.684291 5.257925 5.933966 4.506951 2.446321 5.023237 1.412715 2.836188 0.000000 6.684314 2.794689 3.748640 5.664684 5.389478 4.657760 4.561894 5.986045 5.081456 2.447827 6.530305 2.838301 1.412782 2.463591 0.000000 1.887118 8.172928 5.041230 2.425479 4.203643 4.860227 6.183949 5.080040 3.713883 5.330477 1.514956 4.613312 6.691359 5.516063 7.347379 0.000000 5.909725 1.826486 4.217550 5.551834 5.517432 5.167055 5.368209 6.509793 5.236704 2.797445 6.167848 2.429950 2.428897 1.408391 1.408639 6.820869 0.000000 7.457251 7.351590 2.726414 4.595027 3.915004 2.166866 1.103374 2.784238 3.479498 3.399436 5.892286 4.715946 3.367678 5.716712 4.664880 7.017762 5.670999 0.000000 6.769887 6.231921 2.821581 4.061119 2.762250 2.196119 1.102175 3.521351 2.761731 2.868598 5.081344 3.920820 2.827684 4.709081 3.845300 6.379957 4.652666 1.801598 0.000000 7.230764 7.953322 3.463882 4.073544 2.761718 2.180005 1.103206 2.823118 2.770871 4.118568 5.095085 5.133991 4.388987 6.160379 5.553780 6.410501 6.314432 1.796216 1.777414 0.000000 5.111590 8.466135 2.588930 2.591654 3.923223 2.178973 3.508251 1.101133 2.771861 3.923927 3.930362 4.478071 5.033853 5.889942 6.324387 4.409348 6.658407 3.780600 4.353509 3.831373 0.000000 6.644007 8.572527 2.603522 3.925856 4.458069 2.165400 2.783332 1.103097 3.486959 3.983067 5.352600 5.010080 4.650891 6.337270 6.057132 6.067281 6.754103 2.552702 3.793912 3.158006 1.793021 0.000000 6.370986 9.144088 3.375075 3.284778 3.525815 2.190540 2.831261 1.104413 2.795790 4.640230 4.450479 5.428299 5.479312 6.773378 6.814931 5.325548 7.347582 3.160563 3.842730 2.647398 1.799147 1.794421 0.000000 3.803065 8.496816 4.932125 2.117792 2.715237 4.145736 5.128836 4.460712 2.723911 5.341825 1.108194 5.024261 6.537447 6.000084 7.317550 2.161079 7.060203 6.108999 5.336713 5.028518 4.195020 5.560445 4.332789 0.000000 2.951625 6.880466 4.510729 2.128510 2.623597 4.135742 5.075898 4.941956 2.678567 4.441124 1.103862 3.784964 5.580644 4.492708 6.086924 2.190891 5.597085 6.068876 4.960875 5.269117 4.716147 5.955127 5.148199 1.790994 0.000000 2.845698 4.978675 2.662230 2.640899 3.907393 3.470187 4.595078 4.389774 3.122912 2.174728 3.296741 1.094029 3.443899 2.182469 3.931871 3.615981 3.428035 5.165268 4.468645 5.384525 4.069345 4.978667 5.213511 4.337415 3.171498 0.000000 7.142009 4.974844 2.689776 5.241621 4.891882 3.406813 3.011911 4.513367 4.410907 2.176519 6.445400 3.444782 1.094105 3.929873 2.180331 7.387730 3.426041 2.727986 2.635351 4.058775 5.090838 4.321826 5.308802 7.051552 6.306137 4.340513 0.000000 4.164739 2.926568 4.622312 4.911438 5.466082 5.514776 6.199393 6.702931 5.118053 3.441388 5.134514 2.181702 3.929831 1.093752 3.451474 5.417031 2.178768 6.729505 5.660005 7.042383 6.534634 7.189604 7.512617 6.156380 4.517904 2.523514 5.023396 0.000000 7.768394 2.922017 4.639208 6.683352 6.209514 5.475517 5.135097 6.785099 5.993334 3.443861 7.556496 3.931919 2.183777 3.450841 1.093725 8.422200 2.178071 5.100538 4.357698 6.087044 7.216920 6.751061 7.579404 8.298971 7.083835 5.025390 2.523273 4.349028 0.000000 2.422010 8.815005 6.097573 3.391551 4.840465 5.834893 7.081301 6.060950 4.568433 6.316077 2.164784 5.519649 7.642184 6.279236 8.212296 1.100470 7.593315 7.971029 7.227635 7.216476 5.417113 7.080090 6.193240 2.459899 2.596532 4.546476 8.367995 6.048871 9.275861 0.000000 2.428813 8.841687 5.044388 2.594170 4.641504 4.858653 6.280755 4.744882 3.950423 5.586563 2.181365 5.038353 6.988609 6.095389 7.789403 1.099375 7.383120 7.012604 6.652265 6.489915 3.917523 5.679392 4.971602 2.605981 3.104815 4.014507 7.586843 6.090624 8.867158 1.812188 0.000000 0.4284996 0.2437020 0.1752829 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8457 LenP2D= 26952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.84D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1610.04583972850 -1610.05444438851 -0.008604660010 -1610.25409100268 -0.199646614176 -1609.58318466060 0.670906342080 -1610.31761119988 -0.734426539276 -1610.38293692787 -0.065325727991 -1610.38487055301 -0.001933625140 -1610.38498697951 -0.000116426499 -1610.38500750906 -0.000020529550 -1610.38529742948 -0.000289920421 -1610.38529632764 0.000001101837 -1610.38529782677 -0.000001499131 -1610.38529780002 0.000000026749 -1610.38529786621 -0.000000066184 -1610.38529786811 -0.000000001900 -1610.38529786819 -0.000000000085 -1610.38529786818 0.000000000010 -1610.38529787 17 1.605809643800e+03 -6.743397876943e+03 2.054850973167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34586308e+00 4.80722536e-01 -3.70398073e-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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021290503 -0.020056130 0.026807363 -0.037536607 -0.023255789 -0.015039004 0.010970309 -0.001862985 0.046145909 0.004123561 0.002113896 0.018378420 -0.001650624 -0.008169886 -0.038412524 0.008137595 0.024421571 -0.014804523 0.004074786 0.010030676 -0.016330376 0.004056256 0.000773209 0.011785068 -0.004715770 0.017788951 0.018964601 -0.006135697 -0.003978249 -0.004000829 0.011716409 -0.020739745 -0.011447877 0.002311490 -0.013476393 -0.000837921 -0.013032716 0.007106235 0.002742117 0.001859215 -0.011186194 -0.001218673 -0.009947986 0.007469380 0.000637660 0.014680971 0.018787799 -0.014917953 0.024048309 0.014084679 0.008463630 0.000793266 0.001172616 0.006374723 -0.002077898 -0.004296368 -0.001452787 0.003527868 0.002754286 -0.002955572 0.001023524 -0.005804616 0.000224835 -0.004250939 0.005135565 0.000663426 0.001963338 0.002113028 -0.004961725 0.003498670 0.001499732 -0.007513569 -0.003542007 -0.002525482 -0.005173830 0.007255148 -0.000964355 0.002488949 0.001721095 0.004538818 0.001714785 -0.001468564 -0.005300206 -0.001377867 -0.005529724 0.000951764 -0.001042663 0.001165663 -0.002184154 -0.004920832 0.004251564 0.003058348 0.001017041 0.046145909 0.012124394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1610.41034686451 -1610.41037008894 -0.000023224437 -1610.41036943113 0.000000657818 -1610.41037035142 -0.000000920289 -1610.41037037153 -0.000000020114 -1610.41037039111 -0.000000019579 -1610.41037039212 -0.000000001015 -1610.41037039216 -0.000000000040 -1610.41037039220 -0.000000000041 -1610.41037039 9 1.604496781640e+03 -6.676125276915e+03 2.022156548429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -100.702214 -100.700385 -18.826459 -18.783569 -18.780154 -10.043129 -9.992844 -9.986167 -9.979052 -9.967506 -9.967025 -9.924201 -9.922291 -9.920252 -9.914650 -9.900044 -9.897030 -9.180844 -9.179404 -7.006734 -7.005152 -6.993062 -6.992591 -6.991438 -6.991121 -1.030017 -0.956241 -0.950789 -0.808807 -0.791045 -0.763291 -0.737795 -0.704187 -0.693017 -0.658779 -0.637348 -0.612147 -0.569713 -0.565864 -0.546586 -0.520070 -0.498472 -0.462578 -0.444001 -0.436580 -0.429310 -0.427977 -0.414970 -0.409065 -0.401857 -0.398976 -0.391746 -0.377872 -0.362640 -0.360495 -0.352698 -0.349389 -0.344288 -0.337147 -0.332811 -0.328435 -0.322794 -0.307463 -0.278494 -0.277203 -0.269936 -0.266256 -0.264803 -0.251895 -0.240939 -0.226380 -0.213550 -0.075338 -0.051246 -0.046533 -0.044382 -0.012939 0.028901 0.063640 0.071061 0.080653 0.085887 0.096610 0.103228 0.116305 0.120514 0.131808 0.136505 0.143887 0.147218 0.151672 0.155532 0.162122 0.165879 0.173022 0.175423 0.183116 0.196281 0.200053 0.212374 0.218147 0.225832 0.231636 0.235324 0.250686 0.254698 0.264588 0.267586 0.285854 0.293847 0.299102 0.304722 0.317825 0.327317 0.327492 0.337954 0.343915 0.355125 0.361512 0.366301 0.373595 0.381062 0.389083 0.398590 0.400615 0.405491 0.413125 0.425450 0.429258 0.449560 0.458167 0.466562 0.473386 0.501137 0.505750 0.528941 0.537940 0.541768 0.596642 0.606129 0.609204 0.613384 0.636674 0.642201 0.671621 0.684410 0.690100 0.701785 0.717195 0.725070 0.733868 0.746786 0.782259 0.799094 0.820822 0.827711 0.846568 0.876974 0.886376 0.898107 0.908506 0.922857 0.940458 0.954456 0.974155 0.997252 1.025952 1.045562 1.054669 1.060192 1.079104 1.089077 1.102104 1.107131 1.124311 1.133020 1.157090 1.164027 1.194276 1.212149 1.267028 1.310677 1.319656 1.343974 1.384703 1.468659 1.670128 1.750528 1.796259 5.877369 5.892844 5.908301 5.910042 5.912301 5.938744 8.655527 8.798547 22.259758 22.405964 22.446739 22.502619 22.560528 22.568792 22.571739 22.614600 22.628694 22.650437 22.678714 22.769907 41.499657 41.541414 41.574565 217.528464 217.699183 137.017131 137.016908 29.115201 29.116716 29.116609 15.955895 15.960193 15.958617 15.957351 15.956689 15.956753 15.955033 15.954995 15.954586 15.954009 15.955345 15.955429 21.398362 21.398072 20.479619 20.479095 20.497289 20.498033 20.497516 20.497525 2.471656 2.487200 2.810227 1.894267 2.270835 2.155402 1.906813 2.155384 1.631126 2.065777 1.427057 1.796341 1.529623 1.612014 1.752796 1.581543 1.418937 1.262762 1.593046 1.547484 1.394153 1.714487 1.433881 1.364152 1.615818 1.503429 1.234851 1.629677 1.368346 1.374093 1.322761 1.405021 1.602512 1.572564 1.573573 1.557953 1.633948 1.810579 2.287296 2.051989 2.351389 2.368294 2.359028 2.349988 1.182062 2.399609 1.813672 2.312417 1.434797 1.877951 2.195257 2.662964 2.148129 2.223371 1.530018 1.651745 1.270769 1.161188 1.367243 1.318980 1.259241 1.684821 1.399536 1.559489 1.460838 1.349297 1.330149 1.296278 1.612321 1.536292 1.412489 1.268516 1.243474 1.565280 1.222388 1.327250 1.541743 1.775409 1.898554 1.522192 1.552708 1.559354 1.372553 1.400661 1.604814 1.531695 1.375792 1.404387 1.219889 1.856209 1.565423 1.806604 1.873958 1.717225 2.212998 1.802382 2.095770 2.024256 2.171084 1.974306 2.177502 2.190932 1.956173 1.872479 2.285932 1.898441 1.869869 2.584578 2.261284 2.271081 2.059193 2.178174 2.252713 2.669391 2.543020 3.274036 2.134291 2.710010 2.516440 2.874227 3.112387 2.381736 2.741675 2.654640 2.864216 2.541745 2.858481 2.882836 2.768748 2.721194 2.801425 2.987314 2.833352 2.830449 2.952471 2.946950 2.927304 2.981387 3.077821 3.071273 3.053757 2.974283 2.841796 2.818046 2.831692 2.669697 2.935669 3.124135 2.697564 2.806052 2.868976 3.153209 2.729383 2.665375 2.782680 2.922042 2.956538 2.853458 3.104193 3.174536 3.039420 5.089769 5.404591 5.448652 16.519445 16.519441 16.521308 16.559451 16.579355 16.513199 34.762635 34.855113 57.407213 57.405759 57.407557 57.402782 57.398732 57.399483 57.397064 57.387829 57.395732 57.388031 57.396279 57.383615 105.848949 105.840273 105.840362 561.720508 561.906382 1.604496781640D+03 PT2459.800S 2017-07-29T00:43:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.005408 -0.005288 -0.263192 -0.223224 -0.190990 0.212943 -0.742490 -0.734823 0.202154 0.307365 -0.213058 -0.339478 -0.319894 -0.175904 -0.187607 -0.640087 -0.190236 0.223379 0.260628 0.231949 0.259452 0.236057 0.216259 0.238651 0.248831 0.277714 0.253132 0.255219 0.253874 0.267260 0.275996 0.00000 -10.04313 -9.99284 -9.98617 -9.97905 -9.96751 -9.96702 -9.92420 -9.92229 -9.92025 -9.91465 -9.90004 -9.89703 -9.18084 -9.17940 -7.00673 -7.00515 -6.99306 -6.99259 -6.99144 -6.99112 -1.03002 -0.95624 -0.95079 -0.80881 -0.79105 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0.72507 0.73387 0.74679 0.78226 0.79909 0.82082 0.82771 0.84657 0.87697 0.88638 0.89811 0.90851 0.92286 0.94046 0.95446 0.97415 0.99725 1.02595 1.04556 1.05467 1.06019 1.07910 1.08908 1.10210 1.10713 1.12431 1.13302 1.15709 1.16403 1.19428 1.21215 1.26703 1.31068 1.31966 1.34397 1.38470 1.46866 1.67013 1.75053 1.79626 5.87737 5.89284 5.90830 5.91004 5.91230 5.93874 8.65553 8.79855 22.25976 22.40596 22.44674 22.50262 22.56053 22.56879 22.57174 22.61460 22.62869 22.65044 22.67871 22.76991 41.49966 41.54141 41.57456 217.52846 217.69918 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 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0.00309 -0.06607 -0.06704 -0.06954 -0.00031 0.01552 -0.01420 -0.00810 -0.00080 -0.00561 -0.00278 0.00243 0.00969 -0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74383 1.22403 0.97403 1.01222 1.08390 0.92661 1.79242 1.79623 1.79864 0.22839 0.22819 0.22808 0.78870 0.83623 0.86623 0.76930 0.85578 0.89771 0.74383 1.22403 0.97452 1.01053 1.08722 0.92798 1.78987 1.79649 1.80122 0.22834 0.22780 0.22799 0.75903 0.84353 0.89777 0.71939 0.84337 0.95825 1.13237 0.85934 0.94249 0.92728 1.08502 1.23270 1.10013 0.26681 0.37339 0.37556 1.13241 0.85924 0.95057 0.91251 1.17658 1.05288 1.18394 0.37125 0.23666 0.38236 1.13254 0.85913 0.97817 0.85586 1.09363 1.22393 1.05640 0.38997 0.41677 0.20617 1.17456 0.81375 0.74867 0.51068 0.82333 0.84638 0.81347 0.00956 0.02938 0.04399 1.17421 0.81429 0.72504 0.70388 0.91803 0.88769 0.91780 0.20352 0.17998 0.17798 1.17423 0.81425 0.72673 0.70365 0.88814 0.92905 0.90095 0.16376 0.22218 0.17910 1.17468 0.81381 0.80779 0.26736 0.74666 0.80970 0.86858 0.14632 0.07451 0.05646 1.17444 0.81398 0.76979 0.33977 0.82950 0.89260 0.80885 -0.02582 -0.08708 0.18471 1.17441 0.81420 0.74962 0.58954 0.92492 0.80276 0.86334 0.17288 0.03987 0.06870 1.17439 0.81402 0.75564 0.55271 0.94133 0.90702 0.76843 0.13488 0.04924 0.22831 1.17439 0.81407 0.75483 0.53490 0.89719 0.94158 0.77795 0.01265 0.17071 0.23656 1.17439 0.81410 0.75410 0.52333 0.88742 0.95074 0.77701 -0.07321 0.17115 0.21841 1.17438 0.81411 0.75340 0.52320 0.93822 0.89641 0.78178 0.15847 -0.06798 0.22589 1.17442 0.81411 0.73160 0.78933 0.82297 0.87202 0.90523 0.13697 0.15602 0.18181 1.17451 0.81401 0.75114 0.64852 0.81851 0.88617 0.82678 -0.01809 -0.02161 0.23213 0.50895 0.27066 0.50894 0.24045 0.50701 0.25982 0.50711 0.23640 0.50768 0.25513 0.50839 0.28228 0.50805 0.25326 0.50662 0.23130 0.50639 0.21329 0.51228 0.23860 0.51097 0.22908 0.51139 0.23317 0.50748 0.22946 0.50649 0.21386 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 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.050523 -0.061149 -0.295101 -0.258404 -0.212568 0.186234 -0.702439 -0.702035 0.234132 0.299256 -0.200222 -0.325955 -0.314825 -0.197429 -0.197896 -0.584484 -0.112069 0.220392 0.250609 0.233168 0.256490 0.237193 0.209333 0.238683 0.262081 0.280314 0.249123 0.259943 0.255442 0.263055 0.279651 0.00000 1.60412596e+00 6.99698493e-01 -2.62462257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0773 1.7785 -0.6671 4.4980 -102.7274 -108.7296 -123.8400 -9.6023 -3.3767 4.7894 9.0383 3.0361 -12.0743 -9.6023 -3.3767 4.7894 136.0912 140.8307 9.6578 20.1884 46.9436 -10.3557 14.6566 27.1601 -7.8599 16.8475 -4486.8337 -2694.9219 -615.4891 -386.3548 -53.9445 -91.1013 70.2622 20.5591 54.7484 -1195.0881 -886.0374 -549.1986 49.8674 -40.0261 -56.1636 0 -1610.4103704 8.351E-9 4.544E-5 6.7197196,2.257247,-8.9769666,-7.1390581,-2.5104659,3.5607993 C01 [X(C12H14Cl2O3)] 1.604126 0.6996985 -0.2624623 @ 0.000021468 -0.000006781 0.000006797 0.000040010 0.000022110 0.000011873 -0.000083460 -0.000133197 0.000051656 0.000019194 0.000017786 -0.000009790 0.000002452 0.000020236 -0.000109699 0.000156033 0.000183239 -0.000101039 -0.000027465 0.000036828 -0.000060720 0.000009005 -0.000042806 0.000042356 -0.000073311 -0.000126938 0.000116584 0.000056029 0.000045785 0.000017382 -0.000013303 -0.000050807 0.000016132 -0.000051084 -0.000016099 0.000014107 -0.000061249 -0.000038110 -0.000028501 0.000032626 0.000062427 0.000018556 0.000046132 0.000013464 0.000009284 0.000015807 0.000026228 -0.000004110 -0.000032807 -0.000026502 -0.000011120 0.000002684 0.000008283 -0.000019347 0.000016178 0.000004517 0.000014256 -0.000014188 -0.000021656 0.000017958 0.000004624 0.000024423 -0.000012530 -0.000014668 -0.000013167 -0.000003294 -0.000044273 -0.000006079 0.000008413 0.000007277 -0.000001315 0.000013108 0.000012318 0.000015204 0.000018230 -0.000002876 0.000021918 -0.000013165 0.000002593 -0.000015009 -0.000008432 -0.000004704 0.000004771 -0.000000775 0.000006388 -0.000006803 -0.000000562 -0.000018562 0.000002584 0.000007686 -0.000008868 -0.000004533 -0.000001295 263.03259999999983 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104099 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03259999999983 0 1 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9593.inp" -scrdir="/scratch/" chk=000104099-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 000104099 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 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 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| 0.000401 0.000089 0.097105 0.030262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.0615821930 214 488 214 72 72 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 31 31 31 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 0 263.03259999999983 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.076744 0.000000 5.035842 6.043637 0.000000 3.268794 7.190761 2.890848 0.000000 5.107889 7.037630 3.541202 2.321780 0.000000 5.388806 6.959445 1.502102 2.445789 2.495613 0.000000 6.734477 7.056824 2.510469 3.770257 2.821458 1.537683 0.000000 5.823569 8.329186 2.382300 2.919001 3.539214 1.539501 2.558995 0.000000 4.491187 6.913875 2.506857 1.396428 1.251022 1.551774 2.520353 2.533276 0.000000 4.966288 4.623929 1.423076 3.430294 3.757414 2.516526 3.097704 3.735935 3.021779 0.000000 2.822938 7.600423 4.290193 1.486110 2.715961 3.815942 4.954375 4.299458 2.434123 4.556272 0.000000 3.890548 4.111150 2.444801 3.289176 3.984396 3.410728 4.232145 4.564309 3.325866 1.414788 4.062613 0.000000 6.279057 4.109307 2.460536 4.734859 4.558092 3.373327 3.329674 4.630927 4.068131 1.415207 5.819515 2.457429 0.000000 4.508072 2.796403 3.737456 4.522482 4.911911 4.684291 5.257926 5.933967 4.506951 2.446321 5.023236 1.412715 2.836188 0.000000 6.684314 2.794689 3.748640 5.664683 5.389478 4.657759 4.561894 5.986044 5.081456 2.447826 6.530304 2.838301 1.412782 2.463591 0.000000 1.887118 8.172928 5.041230 2.425479 4.203643 4.860227 6.183949 5.080040 3.713883 5.330478 1.514957 4.613312 6.691360 5.516063 7.347379 0.000000 5.909725 1.826487 4.217550 5.551834 5.517432 5.167054 5.368209 6.509793 5.236703 2.797444 6.167847 2.429950 2.428897 1.408390 1.408639 6.820868 0.000000 7.457251 7.351591 2.726415 4.595028 3.915004 2.166865 1.103374 2.784238 3.479498 3.399437 5.892285 4.715946 3.367678 5.716713 4.664880 7.017762 5.670999 0.000000 6.769887 6.231921 2.821582 4.061119 2.762250 2.196119 1.102176 3.521351 2.761731 2.868599 5.081343 3.920820 2.827685 4.709081 3.845300 6.379957 4.652666 1.801598 0.000000 7.230764 7.953322 3.463882 4.073544 2.761718 2.180005 1.103205 2.823118 2.770871 4.118568 5.095085 5.133991 4.388987 6.160379 5.553779 6.410501 6.314431 1.796216 1.777414 0.000000 5.111590 8.466134 2.588929 2.591655 3.923223 2.178973 3.508250 1.101133 2.771861 3.923927 3.930361 4.478070 5.033852 5.889942 6.324387 4.409348 6.658406 3.780600 4.353508 3.831373 0.000000 6.644006 8.572527 2.603522 3.925856 4.458068 2.165401 2.783332 1.103097 3.486960 3.983067 5.352599 5.010080 4.650891 6.337271 6.057132 6.067281 6.754103 2.552702 3.793912 3.158006 1.793020 0.000000 6.370986 9.144088 3.375075 3.284779 3.525816 2.190540 2.831261 1.104413 2.795790 4.640230 4.450479 5.428299 5.479312 6.773379 6.814930 5.325548 7.347582 3.160563 3.842730 2.647398 1.799147 1.794420 0.000000 3.803066 8.496817 4.932125 2.117792 2.715238 4.145736 5.128836 4.460712 2.723911 5.341826 1.108195 5.024261 6.537448 6.000084 7.317550 2.161079 7.060203 6.108999 5.336713 5.028518 4.195020 5.560445 4.332789 0.000000 2.951625 6.880466 4.510729 2.128509 2.623597 4.135742 5.075898 4.941956 2.678566 4.441124 1.103861 3.784964 5.580644 4.492708 6.086924 2.190891 5.597085 6.068876 4.960875 5.269117 4.716146 5.955127 5.148198 1.790994 0.000000 2.845699 4.978675 2.662229 2.640899 3.907393 3.470187 4.595078 4.389773 3.122911 2.174727 3.296740 1.094029 3.443899 2.182469 3.931870 3.615981 3.428035 5.165268 4.468644 5.384524 4.069344 4.978667 5.213510 4.337416 3.171498 0.000000 7.142009 4.974843 2.689776 5.241622 4.891882 3.406813 3.011912 4.513368 4.410907 2.176519 6.445400 3.444782 1.094104 3.929873 2.180331 7.387730 3.426041 2.727987 2.635352 4.058775 5.090838 4.321826 5.308802 7.051552 6.306137 4.340513 0.000000 4.164740 2.926568 4.622311 4.911438 5.466082 5.514775 6.199394 6.702931 5.118053 3.441387 5.134514 2.181702 3.929830 1.093751 3.451473 5.417031 2.178767 6.729505 5.660004 7.042383 6.534633 7.189604 7.512617 6.156380 4.517905 2.523514 5.023396 0.000000 7.768394 2.922016 4.639208 6.683353 6.209514 5.475517 5.135098 6.785100 5.993334 3.443861 7.556496 3.931919 2.183778 3.450841 1.093726 8.422200 2.178071 5.100539 4.357699 6.087044 7.216920 6.751061 7.579404 8.298972 7.083835 5.025389 2.523273 4.349027 0.000000 2.422010 8.815006 6.097573 3.391551 4.840465 5.834893 7.081301 6.060950 4.568433 6.316077 2.164785 5.519649 7.642184 6.279235 8.212296 1.100469 7.593315 7.971029 7.227634 7.216476 5.417112 7.080090 6.193240 2.459899 2.596532 4.546476 8.367995 6.048872 9.275861 0.000000 2.428813 8.841687 5.044388 2.594170 4.641503 4.858653 6.280755 4.744881 3.950423 5.586564 2.181365 5.038353 6.988609 6.095390 7.789403 1.099376 7.383119 7.012604 6.652264 6.489915 3.917523 5.679391 4.971601 2.605980 3.104815 4.014507 7.586843 6.090625 8.867159 1.812188 0.000000 C12H14Cl2O3 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 0 263.03259999999983 AuxInfo=1/0/N:7,8,14,15,12,13,16,11,17,10,9,6,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:31ClClOOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s5s6;s3;s4;s10;s10;s12;s13;s1s11;s2s14s15;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4284996 0.2437020 0.1752829 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= 9591 NPrTT= 47368 LenC2= 8457 LenP2D= 26952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.84D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1610.08725860564 -1610.05827045505 0.028988150581 -1610.26539809798 -0.207127642926 -1610.15373041749 0.111667680495 -1610.39317262205 -0.239442204566 -1610.40848099905 -0.015308376998 -1610.40994337271 -0.001462373658 -1610.41023501750 -0.000291644796 -1610.41024926045 -0.000014242947 -1610.41036354741 -0.000114286959 -1610.41036279612 0.000000751286 -1610.41036396291 -0.000001166787 -1610.41036401963 -0.000000056720 -1610.41036413958 -0.000000119952 -1610.41036414446 -0.000000004880 -1610.41036414498 -0.000000000521 -1610.41036414503 -0.000000000048 -1610.41036414505 -0.000000000021 -1610.41036415 18 1.604496593998e+03 -6.676124595666e+03 2.022156055330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 2.79D+02 7.03D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 8.33D+01 3.29D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 5.11D-01 1.46D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 4.77D-04 2.68D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 1.12D-07 3.13D-05. 5 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.33D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 2.45D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.527 -16.382 167.114 -7.446 2.175 104.340 317.119 -27.568 291.116 -25.210 0.649 196.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2119.100S 2017-07-29T00:52:21.000+02:00 -100.70224 -100.70041 -18.82645 -18.78356 -18.78016 -10.04313 -9.99284 -9.98617 -9.97905 -9.96751 -9.96702 -9.92420 -9.92229 -9.92025 -9.91465 -9.90003 -9.89704 -9.18086 -9.17943 -7.00676 -7.00517 -6.99308 -6.99261 -6.99146 -6.99115 -1.03002 -0.95624 -0.95079 -0.80881 -0.79105 -0.76329 -0.73779 -0.70419 -0.69302 -0.65878 -0.63735 -0.61215 -0.56972 -0.56586 -0.54659 -0.52007 -0.49847 -0.46258 -0.44400 -0.43658 -0.42931 -0.42798 -0.41497 -0.40907 -0.40186 -0.39897 -0.39175 -0.37787 -0.36264 -0.36050 -0.35270 -0.34939 -0.34429 -0.33715 -0.33281 -0.32843 -0.32280 -0.30746 -0.27849 -0.27721 -0.26995 -0.26626 -0.26482 -0.25189 -0.24094 -0.22638 -0.21356 -0.07535 -0.05125 -0.04653 -0.04438 -0.01294 0.02890 0.06365 0.07106 0.08065 0.08589 0.09661 0.10323 0.11630 0.12052 0.13180 0.13650 0.14388 0.14722 0.15167 0.15553 0.16213 0.16587 0.17302 0.17542 0.18311 0.19628 0.20006 0.21237 0.21815 0.22582 0.23164 0.23531 0.25070 0.25470 0.26459 0.26758 0.28584 0.29384 0.29910 0.30471 0.31783 0.32733 0.32748 0.33795 0.34391 0.35514 0.36151 0.36628 0.37359 0.38106 0.38909 0.39859 0.40061 0.40549 0.41313 0.42546 0.42926 0.44957 0.45816 0.46658 0.47339 0.50113 0.50575 0.52893 0.53800 0.54178 0.59663 0.60610 0.60919 0.61338 0.63665 0.64220 0.67160 0.68438 0.69012 0.70177 0.71719 0.72505 0.73385 0.74678 0.78219 0.79908 0.82081 0.82770 0.84656 0.87696 0.88635 0.89809 0.90852 0.92285 0.94046 0.95446 0.97417 0.99726 1.02598 1.04557 1.05466 1.06018 1.07910 1.08907 1.10209 1.10713 1.12432 1.13300 1.15706 1.16403 1.19428 1.21215 1.26702 1.31067 1.31965 1.34398 1.38470 1.46865 1.67010 1.75051 1.79625 5.87739 5.89279 5.90832 5.91004 5.91231 5.93869 8.65551 8.79853 22.25976 22.40596 22.44674 22.50262 22.56053 22.56879 22.57174 22.61460 22.62870 22.65044 22.67871 22.76991 41.49966 41.54142 41.57457 217.52844 217.69916 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 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.050467 -0.061217 -0.295144 -0.258392 -0.212515 0.186677 -0.702586 -0.702112 0.233896 0.299176 -0.200378 -0.325751 -0.315006 -0.197419 -0.197930 -0.584493 -0.111987 0.220401 0.250634 0.233223 0.256474 0.237185 0.209325 0.238708 0.262123 0.280318 0.249144 0.259940 0.255452 0.263055 0.279667 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 Cl Cl O O O C C C C C C C C C C C C -0.050467 -0.061217 -0.295144 -0.258392 -0.212515 0.186677 0.001671 0.000873 0.233896 0.299176 0.300453 -0.045433 -0.065863 0.062520 0.057522 -0.041771 -0.111987 0.00000 1.67318299e+00 -5.22205175e-01 2.44775115e-01 1.93526906e+02 -1.63818729e+01 1.67113548e+02 -7.44605569e+00 2.17533332e+00 1.04340323e+02 -5.5231 -3.5573 -0.0019 0.0027 0.0030 6.2163 19.1919 24.4115 42.6371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2823 24.3360 42.6268 53.9061 62.1664 77.9116 118.0739 126.1995 162.5660 205.8787 212.0760 236.3655 253.6170 258.2626 276.2350 288.1029 311.0853 326.6998 369.7430 404.0606 417.5723 418.6437 439.5523 484.1959 511.2144 560.0132 607.4692 623.0166 633.3842 698.3838 719.2749 741.7815 783.7624 819.8528 822.4673 844.1709 862.7680 924.0288 934.9126 943.9824 945.6837 972.1882 982.8514 994.9800 1003.5278 1066.2434 1082.2729 1096.2325 1099.8563 1142.5412 1162.7360 1171.4887 1187.3417 1217.8562 1224.8651 1239.7552 1281.3821 1298.7939 1358.8614 1361.8150 1379.0068 1389.7825 1396.3242 1436.7244 1451.5856 1453.3027 1459.4546 1463.9540 1468.5938 1481.6851 1583.0699 1587.4098 1623.4002 2996.0441 3001.2932 3004.1601 3064.1379 3078.0549 3099.3906 3106.1669 3111.2974 3122.9817 3148.7987 3155.9148 3158.4575 3174.0857 3177.4282 4.5406 10.2221 7.7388 7.1400 7.5747 6.5684 5.0932 3.5573 6.8270 1.0797 4.7045 2.2670 1.5533 2.9015 2.6109 4.2483 3.8769 3.5058 4.1108 4.3455 4.0969 3.1212 4.2394 4.7913 3.5090 3.4939 4.8330 7.1063 4.9045 5.8448 5.0583 3.7256 3.1271 1.3271 4.1905 1.6934 3.9801 2.1712 1.6925 1.4970 1.6689 1.3280 1.7765 4.0481 1.3384 2.5526 2.1998 2.2122 1.8153 2.3506 1.3515 1.1779 2.4490 2.0144 1.6356 3.2110 1.2519 1.2009 5.9368 1.4655 1.2301 3.4513 1.2242 1.1092 1.0688 1.0643 1.0519 2.2745 1.0599 1.0562 7.9486 6.4103 11.0406 1.0617 1.0352 1.0356 1.0629 1.0961 1.1000 1.0992 1.1011 1.1006 1.1100 1.0885 1.0891 1.0971 1.0980 0.0009 0.0036 0.0083 0.0122 0.0172 0.0235 0.0418 0.0334 0.1063 0.0270 0.1247 0.0746 0.0589 0.1140 0.1174 0.2078 0.2211 0.2205 0.3311 0.4180 0.4209 0.3223 0.4826 0.6618 0.5403 0.6456 1.0508 1.6252 1.1593 1.6796 1.5419 1.2078 1.1318 0.5256 1.6701 0.7110 1.7455 1.0922 0.8716 0.7860 0.8794 0.7395 1.0111 2.3612 0.7942 1.7098 1.5182 1.5663 1.2938 1.8079 1.0765 0.9524 2.0342 1.7603 1.4458 2.9078 1.2111 1.1935 6.4588 1.6013 1.3782 3.9276 1.4063 1.3490 1.3268 1.3244 1.3201 2.8720 1.3468 1.3662 11.7366 9.5172 17.1433 5.6150 5.4942 5.5067 5.8795 6.1189 6.2259 6.2487 6.2798 6.3246 6.4842 6.3874 6.4015 6.5121 6.5316 1.2625 0.1678 0.4502 1.7790 1.3963 0.2247 2.6906 3.5889 0.9251 0.0173 1.1071 0.8270 3.8553 5.0939 2.4786 7.9094 0.8429 3.9603 6.0316 9.1719 6.2966 0.3220 2.6141 8.6844 21.5324 12.2399 25.0262 0.4013 30.8614 14.2492 5.3159 6.0205 5.6660 7.9541 5.6931 51.7230 39.5717 11.4524 5.2823 6.8308 17.6703 2.2263 11.4978 50.7157 10.8409 61.8393 4.4329 243.7302 68.8693 179.0361 17.2905 4.2381 40.8304 7.1420 6.5584 17.5898 0.5288 20.2863 0.8056 1.0294 24.7010 3.5135 33.8116 12.6009 4.5777 21.2861 0.5914 154.3321 5.5101 20.0681 0.2837 3.3408 146.0261 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