Gaussian 09 GINC-KIMIK2032 CBGUSER 000066238 EM64L-G09RevD.01 31-May-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 283.0652999999998 0 1 AuxInfo=1/0/N:8,9,12,13,16,17,10,11,6,7,14,15,18,19,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClOOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s1s10;s2s11;s12;s13;s3s14s16;s4s15s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26846.inp" -scrdir="/scratch/" chk=000066238.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 000066238 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 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 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 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 14 15 18 32 19 33 6 7 8 9 10 12 11 13 20 21 22 23 24 25 14 26 15 27 16 28 17 29 18 19 18 30 19 31 1.7251 1.7251 1.3632 0.9725 1.3632 0.9729 1.4912 1.5651 1.5753 1.5693 1.3949 1.395 1.3595 1.3595 1.097 1.096 1.0977 1.0983 1.097 1.0963 1.3949 1.0875 1.3949 1.0851 1.3949 1.0843 1.3947 1.0808 1.395 1.3949 1.3948 1.0868 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 6 6 6 7 7 8 5 5 10 5 5 11 5 5 5 20 20 21 5 5 5 23 23 24 6 6 14 7 7 15 6 6 16 7 7 17 1 1 10 2 2 11 12 12 18 13 13 19 3 3 14 4 4 15 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 33 7 8 9 8 9 9 10 12 12 11 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 10 18 18 11 19 19 18 30 30 19 31 31 14 16 16 15 17 17 109.1622 108.248 112.4285 115.612 108.5215 104.5856 111.8152 103.5721 120.0255 119.9767 119.9978 117.3248 117.2852 125.3899 111.2415 112.8238 111.0103 107.5848 107.0362 106.8531 110.0264 112.3588 113.0111 106.464 106.0896 108.4993 120.0013 120.4911 119.5073 117.3008 122.576 120.1221 120.0001 122.9873 117.0125 117.3065 126.141 116.5519 119.0401 120.9659 119.994 119.0369 120.9618 120.0014 120.003 119.2037 120.7933 120.0046 119.6612 120.3342 121.2466 118.7496 120.0038 121.2548 118.7484 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 32 32 33 33 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 1 1 10 10 2 2 11 11 12 12 30 30 13 13 31 31 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 15 17 10 12 10 12 10 12 11 13 11 13 11 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 1 18 1 18 2 19 2 19 18 30 18 30 19 31 19 31 3 16 3 16 4 17 4 17 3 14 3 14 4 15 4 15 -179.9937 -0.0379 0.0319 179.9817 -59.9894 120.0021 -179.9884 0.0031 64.2229 -115.7856 -60.0065 119.995 66.195 -113.8035 177.6238 -2.3747 -61.8046 59.2104 179.1168 174.0059 -64.9792 54.9273 56.7582 177.7731 -62.3204 56.9928 175.4238 -61.3847 -178.4307 -59.9996 63.1919 -66.3647 52.0664 175.2579 179.9971 0.2167 0.0056 -179.7748 -179.9946 0.0735 -0.0031 -179.935 179.9964 0.3798 -0.0052 -179.6218 -179.9994 -0.2622 0.0022 179.7394 179.9493 -0.0068 -0.2681 179.7758 179.9555 0.0011 -0.418 179.6276 0.0018 -179.9769 179.9377 -0.041 0.0048 179.9545 -179.758 0.1917 0.0054 -179.9498 179.9607 0.0055 0.0013 -179.9479 179.9548 0.0056 -179.9593 -0.003 0.019 179.9754 -179.9591 -0.0086 0.0916 -179.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9917 LenP2D= 31773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00218 0.00446 0.00547 0.01568 0.01831 0.02108 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02161 0.02167 0.02172 0.02179 0.02180 0.02268 0.02376 0.02426 0.02482 0.05287 0.05308 0.05451 0.05586 0.05611 0.05688 0.07293 0.14418 0.15400 0.15661 0.15839 0.15998 0.15999 0.16000 0.16000 0.16000 0.16008 0.16061 0.16084 0.16155 0.16240 0.16817 0.17093 0.19450 0.22365 0.22571 0.22996 0.23999 0.24633 0.24823 0.24991 0.25018 0.25078 0.25360 0.25879 0.25945 0.27105 0.27900 0.31308 0.32897 0.33910 0.33973 0.34009 0.34038 0.34134 0.34167 0.34472 0.35109 0.35176 0.35274 0.35369 0.35650 0.36498 0.42196 0.42594 0.42924 0.44310 0.46067 0.46162 0.46471 0.46493 0.46611 0.49155 0.51767 0.52290 0.52519 0.52786 0.52883 0.54579 RFO step: Lambda=-9.87635580D-08. 1 2 3 0.00325534 0.00000416 0.00000000 0.00000241 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.42945 3.47607 2.64289 1.86994 2.63492 1.87887 2.92830 2.93020 2.94268 2.94282 2.68703 2.67346 2.68526 2.67988 2.08961 2.08764 2.08647 2.08660 2.08908 2.08711 2.64868 2.06907 2.64455 2.06849 2.67027 2.06630 2.66622 2.06676 2.67760 2.67773 2.67183 2.07481 2.66755 2.06735 1.93210 1.91977 1.91432 1.95630 1.88010 1.87745 1.95498 1.88153 2.07129 2.15669 2.05471 2.07060 2.15550 2.05621 1.94330 1.95135 1.91039 1.89578 1.88215 1.87847 1.91066 1.94346 1.95181 1.88178 1.87965 1.89408 2.11337 2.09454 2.07513 2.09574 2.09848 2.08879 2.11508 2.10191 2.06619 2.12300 2.09859 2.06158 2.08628 2.08269 2.11421 2.09793 2.04934 2.13590 2.10744 2.09132 2.08442 2.10255 2.12056 2.06007 2.06495 2.15668 2.06155 2.15937 2.07085 2.05296 3.13176 -0.00616 0.00752 -3.12961 -0.93101 2.24529 -3.01521 0.16109 1.20098 -1.90591 -0.87658 2.31087 1.25536 -1.84037 -2.96327 0.22418 -1.10159 1.02256 3.10230 3.07589 -1.08314 0.99660 0.96456 3.08871 -1.11473 0.98477 3.06388 -1.09692 3.09142 -1.11266 1.00973 -1.12964 0.94947 3.07186 -3.10408 0.05580 0.00484 -3.11846 3.10473 -0.03920 -0.00246 3.13679 -3.09485 0.06667 0.00352 -3.11815 3.09515 -0.05223 -0.00094 3.13486 -3.14083 -0.00281 -0.01733 3.12069 -3.13904 -0.00241 -0.01726 3.11937 -0.00199 3.13843 -3.14129 -0.00087 -0.00286 3.13624 -3.13878 0.00032 -0.00180 3.13632 -3.13982 -0.00170 -0.00178 3.13539 -3.13854 -0.00137 -3.14119 0.00406 0.00156 -3.13636 3.14135 0.00395 0.00216 -3.13523 0.00002 -0.00002 0.00005 0.00001 0.00006 0.00001 0.00007 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00006 0.00001 -0.00004 0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00007 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00010 0.00005 0.00002 0.00006 0.00002 -0.00006 -0.00001 0.00005 -0.00005 -0.00001 0.00009 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00005 0.00001 0.00000 0.00003 0.00004 0.00006 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00014 -0.00004 0.00015 0.00000 -0.00002 -0.00012 0.00003 0.00008 0.00001 -0.00009 -0.00006 0.00012 -0.00005 0.00002 -0.00004 0.00004 -0.00006 0.00000 0.00004 -0.00006 -0.00004 -0.00008 0.00010 0.00001 0.00008 0.00011 -0.00005 -0.00006 0.00008 0.00003 -0.00011 0.00003 -0.00007 0.00004 0.00001 -0.00003 0.00002 0.00003 0.00005 -0.00007 0.00004 0.00003 -0.00007 0.00002 0.00005 -0.00007 0.00000 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00007 -0.00006 0.00006 0.00008 0.00128 0.00161 0.00123 0.00156 0.00110 0.00143 -0.00075 -0.00100 -0.00060 -0.00086 -0.00065 -0.00090 0.00017 0.00008 0.00014 0.00014 0.00005 0.00011 0.00028 0.00019 0.00025 0.00010 0.00016 0.00017 -0.00003 0.00003 0.00005 -0.00010 -0.00004 -0.00003 0.00023 0.00025 -0.00007 -0.00006 -0.00027 -0.00032 0.00006 0.00000 -0.00020 -0.00018 0.00004 0.00006 0.00021 0.00017 -0.00004 -0.00008 0.00005 0.00008 0.00004 0.00006 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00006 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00003 -0.00006 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00001 0.00003 0.00002 0.00004 0.00004 0.00000 0.00008 0.00002 0.00007 0.00001 0.00008 -0.00003 -0.00010 0.00008 -0.00002 -0.00001 0.00012 0.00007 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 0.00001 -0.00010 0.00002 -0.00009 0.00004 -0.00009 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00012 -0.00020 0.00012 -0.00039 -0.00020 0.00016 0.00018 0.00012 0.00013 -0.00017 0.00001 -0.00010 0.00027 -0.00017 0.00003 -0.00007 0.00008 -0.00003 -0.00010 0.00011 0.00014 -0.00003 -0.00011 -0.00005 -0.00003 0.00009 -0.00001 0.00001 0.00000 0.00012 -0.00007 -0.00005 0.00000 -0.00008 0.00009 0.00008 -0.00012 0.00004 -0.00003 0.00003 0.00000 0.00008 -0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00007 -0.00010 0.00018 0.00014 0.00185 0.00268 0.00182 0.00265 0.00202 0.00285 -0.00208 -0.00216 -0.00238 -0.00246 -0.00203 -0.00211 -0.00136 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0.00015 0.00008 -0.00007 -0.00019 0.00005 -0.00002 0.00016 0.00010 -0.00004 -0.00006 0.00020 -0.00003 -0.00016 0.00003 -0.00015 0.00013 0.00009 -0.00014 0.00006 0.00000 0.00007 -0.00007 0.00012 -0.00001 -0.00011 0.00003 0.00009 -0.00011 0.00001 0.00004 -0.00005 -0.00004 0.00004 0.00000 0.00003 -0.00006 0.00003 -0.00014 -0.00017 0.00024 0.00021 0.00313 0.00429 0.00305 0.00421 0.00313 0.00428 -0.00283 -0.00316 -0.00298 -0.00331 -0.00267 -0.00300 -0.00119 -0.00135 -0.00116 -0.00124 -0.00140 -0.00121 -0.00147 -0.00164 -0.00145 0.00023 0.00031 0.00033 0.00024 0.00031 0.00034 0.00054 0.00061 0.00064 0.00089 0.00088 -0.00020 -0.00022 -0.00091 -0.00116 0.00024 -0.00001 -0.00046 -0.00040 -0.00013 -0.00007 0.00048 0.00045 0.00015 0.00012 0.00005 0.00010 0.00006 0.00012 -0.00001 0.00002 -0.00007 -0.00004 -0.00017 -0.00013 0.00007 0.00012 -0.00006 -0.00009 -0.00004 -0.00007 0.00000 0.00002 -0.00005 -0.00003 0.00008 0.00010 0.00005 0.00007 0.00009 0.00006 0.00005 0.00002 -0.00003 -0.00005 0.00000 -0.00002 3.42942 3.47598 2.64302 1.86998 2.63504 1.87889 2.92832 2.93015 2.94262 2.94285 2.68700 2.67355 2.68540 2.68000 2.08957 2.08762 2.08644 2.08655 2.08904 2.08710 2.64865 2.06911 2.64444 2.06854 2.67013 2.06636 2.66613 2.06679 2.67764 2.67780 2.67183 2.07480 2.66755 2.06733 1.93204 1.91971 1.91440 1.95606 1.87990 1.87759 1.95504 1.88168 2.07150 2.15653 2.05463 2.07045 2.15588 2.05600 1.94335 1.95124 1.91050 1.89568 1.88204 1.87862 1.91075 1.94339 1.95162 1.88183 1.87963 1.89424 2.11346 2.09450 2.07508 2.09594 2.09845 2.08863 2.11510 2.10176 2.06632 2.12309 2.09845 2.06163 2.08628 2.08276 2.11414 2.09805 2.04934 2.13579 2.10747 2.09141 2.08431 2.10256 2.12060 2.06002 2.06491 2.15671 2.06156 2.15940 2.07079 2.05299 3.13162 -0.00632 0.00775 -3.12939 -0.92788 2.24958 -3.01216 0.16529 1.20410 -1.90163 -0.87941 2.30770 1.25238 -1.84369 -2.96594 0.22118 -1.10278 1.02120 3.10114 3.07466 -1.08455 0.99539 0.96309 3.08707 -1.11618 0.98500 3.06418 -1.09659 3.09166 -1.11235 1.01006 -1.12910 0.95008 3.07249 -3.10319 0.05668 0.00464 -3.11867 3.10382 -0.04036 -0.00223 3.13678 -3.09530 0.06627 0.00339 -3.11822 3.09563 -0.05178 -0.00079 3.13499 -3.14078 -0.00271 -0.01727 3.12081 -3.13905 -0.00239 -0.01733 3.11933 -0.00216 3.13830 -3.14122 -0.00076 -0.00292 3.13615 -3.13882 0.00025 -0.00180 3.13635 -3.13988 -0.00173 -0.00170 3.13549 -3.13849 -0.00130 -3.14110 0.00413 0.00161 -3.13634 3.14132 0.00390 0.00217 -3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.008671 0.003256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433545e-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 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 14 15 18 32 19 33 6 7 8 9 10 12 11 13 20 21 22 23 24 25 14 26 15 27 16 28 17 29 18 19 18 30 19 31 1.8148 1.8395 1.3986 0.9895 1.3943 0.9943 1.5496 1.5506 1.5572 1.5573 1.4219 1.4147 1.421 1.4181 1.1058 1.1047 1.1041 1.1042 1.1055 1.1045 1.4016 1.0949 1.3994 1.0946 1.413 1.0934 1.4109 1.0937 1.4169 1.417 1.4139 1.0979 1.4116 1.094 -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 = 0.0001|-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 = -0.0001|-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 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 18 19 6 6 6 7 7 8 5 5 10 5 5 11 5 5 5 20 20 21 5 5 5 23 23 24 6 6 14 7 7 15 6 6 16 7 7 17 1 1 10 2 2 11 12 12 18 13 13 19 3 3 14 4 4 15 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 33 7 8 9 8 9 9 10 12 12 11 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 10 18 18 11 19 19 18 30 30 19 31 31 14 16 16 15 17 17 110.7012 109.9947 109.6824 112.0875 107.7217 107.5698 112.0119 107.8035 118.6762 123.5692 117.7261 118.6368 123.5009 117.8124 111.3431 111.8041 109.4571 108.6202 107.8391 107.6283 109.4729 111.3519 111.8303 107.8179 107.6961 108.5227 121.0871 120.0085 118.8963 120.0771 120.2343 119.6788 121.1851 120.4308 118.384 121.639 120.2406 118.1196 119.535 119.3295 121.1352 120.2028 117.4187 122.3779 120.7474 119.8239 119.4286 120.4672 121.4992 118.0335 118.3128 123.5685 118.1184 123.7229 118.6508 117.6258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 32 32 33 33 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 1 1 10 10 2 2 11 11 12 12 30 30 13 13 31 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 15 17 10 12 10 12 10 12 11 13 11 13 11 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 1 18 1 18 2 19 2 19 18 30 18 30 19 31 19 31 3 16 3 16 4 17 4 17 3 14 3 14 4 15 4 179.4368 -0.3527 0.4307 -179.3133 -53.3429 128.6456 -172.759 9.2295 68.8109 -109.2006 -50.2244 132.4028 71.9271 -105.4457 -169.7827 12.8445 -63.1163 58.5883 177.749 176.2358 -62.0596 57.101 55.2653 176.9699 -63.8694 56.4231 175.5473 -62.8489 177.1252 -63.7507 57.8531 -64.7235 54.4006 176.0044 -177.8509 3.1973 0.2774 -178.6744 177.8879 -2.246 -0.1412 179.7249 -177.3217 3.8199 0.2015 -178.6569 177.3389 -2.9926 -0.0541 179.6144 -179.9562 -0.1609 -0.9929 178.8023 -179.8536 -0.1382 -0.9889 178.7266 -0.1141 179.8189 -179.9828 -0.0499 -0.1637 179.6936 -179.839 0.0183 -0.103 179.6982 -179.8986 -0.0975 -0.102 179.6445 -179.8249 -0.0784 -179.9772 0.2329 0.0896 -179.7003 179.9861 0.2264 0.124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.0652999999998 AuxInfo=1/0/N:8,9,12,13,16,17,10,11,6,7,14,15,18,19,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClOOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s1s10;s2s11;s12;s13;s3s14s16;s4s15s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.500131 0.000000 3.006166 7.980793 0.000000 7.980767 3.006122 9.399737 0.000000 5.189127 5.189029 5.643907 5.643947 0.000000 3.995270 5.517431 4.152767 6.367470 1.491172 0.000000 5.543631 3.941307 6.410182 4.078891 1.565089 2.540461 0.000000 6.568480 5.437972 6.475471 6.233005 1.575313 2.595397 2.484527 0.000000 5.502851 6.515395 6.323199 6.388080 1.569259 2.484521 2.595663 2.470713 0.000000 2.694103 5.867784 3.670256 6.422456 2.500231 1.394941 3.093105 3.891729 3.055045 0.000000 5.867939 2.693985 6.422553 3.670257 2.500251 3.049800 1.359524 2.997216 3.844914 3.630520 0.000000 4.514858 5.976038 3.650481 7.344749 2.499660 1.394991 3.613769 2.876977 3.529415 2.416126 3.774477 0.000000 5.975980 4.514660 7.344642 3.650429 2.499695 3.553473 1.359484 3.457335 2.783138 3.774340 2.416048 4.790621 0.000000 1.725116 6.609965 2.403562 7.439904 3.781958 2.416131 4.391580 5.009567 4.333246 1.394949 4.691031 2.789892 5.117291 0.000000 6.609973 1.725085 7.439914 2.403577 3.781911 4.352089 2.352368 4.259408 4.945721 4.690900 1.394893 5.117368 2.789725 5.684683 0.000000 4.012706 6.706159 2.373328 8.249125 3.781502 2.416089 4.772541 4.269257 4.679736 2.789852 4.803215 1.394866 5.906783 2.416106 6.041307 0.000000 6.706050 4.012566 8.248984 2.373379 3.781443 4.718655 2.352280 4.594702 4.173955 4.803015 2.789755 5.906737 1.394747 6.041180 2.415981 6.950915 0.000000 2.720039 6.997242 1.363154 8.291665 4.281003 2.789831 5.088259 5.160935 5.006006 2.416113 5.191349 2.415963 6.042235 1.395022 6.289774 1.394804 7.008474 0.000000 6.997193 2.719865 8.291602 1.363169 4.281030 5.042138 2.715940 4.920071 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0.000000 6.662735 6.979023 7.506013 6.527471 2.213781 3.490161 2.876421 2.722983 1.105492 4.153353 4.256520 4.483010 2.851761 5.461397 5.231310 5.726864 4.196984 6.157917 5.245904 2.987620 3.771606 2.521123 1.785596 0.000000 5.035190 6.825349 6.268093 6.497889 2.219021 2.792962 2.836785 3.500803 1.104451 2.864471 4.134104 4.007676 2.937099 4.082621 5.127856 4.961231 4.247982 5.011026 5.212547 3.780035 4.387764 3.770142 1.783369 1.793788 0.000000 2.892708 5.511179 4.572240 5.832121 2.744838 2.185846 2.783619 4.258619 3.056658 1.094907 3.315077 3.427262 3.361698 2.155582 4.195754 3.902970 4.249454 3.436263 4.629483 4.758836 4.629738 4.891272 3.611273 3.962884 2.497705 0.000000 5.437727 2.937151 5.726313 4.638511 2.747883 2.734163 2.187172 3.116155 4.253723 3.276497 1.094598 3.265650 3.431676 4.135913 2.161827 4.133189 3.916030 4.526649 3.450107 4.006499 2.575854 3.696753 4.886802 4.776968 4.597976 3.538570 0.000000 5.712211 6.426383 4.633299 7.944133 2.847119 2.182687 4.037664 2.554997 3.807912 3.429845 4.198000 1.093440 5.359730 3.897431 5.564790 2.159005 6.498863 3.434024 6.607708 2.247477 2.412203 3.635710 3.537447 4.564585 4.506459 4.348407 3.539089 0.000000 6.479001 5.716769 7.977533 4.566668 2.846757 4.072626 2.183917 3.757648 2.563045 4.272620 3.431391 5.379963 1.093682 5.645093 3.877726 6.532892 2.154376 6.664669 3.426189 4.525852 4.450136 3.453832 3.641901 2.221778 2.456910 3.628276 4.351092 5.691971 0.000000 4.970970 7.465472 2.734644 9.372616 4.789132 3.452941 5.804369 4.960912 5.599123 3.906320 5.715841 2.178382 7.133791 3.425865 6.959463 1.097942 8.172743 2.174849 8.118279 4.666216 4.739026 6.062156 5.217904 6.567308 5.942001 5.000875 4.879103 2.478907 7.515021 0.000000 7.556921 4.945704 9.392397 2.607112 4.804307 5.844856 3.466049 5.573795 4.983571 5.811828 3.915659 7.142383 2.190985 7.054208 3.406491 8.193240 1.093996 8.174555 2.154312 6.550983 5.899292 5.172179 6.084453 4.675283 4.777874 5.012908 5.009741 7.494960 2.498170 9.186923 0.000000 3.979252 8.291587 0.989528 10.174468 6.272646 4.734214 7.051495 6.878349 6.924952 4.429610 6.887950 3.945706 8.247569 3.252739 7.943509 2.542696 9.153714 1.978266 9.037283 6.723274 6.726271 7.969241 6.621937 8.004314 6.908650 5.376425 6.131972 4.644578 8.635107 2.375316 10.110495 0.000000 8.062412 2.471719 9.522477 0.994253 6.238946 6.792321 4.717961 6.763197 7.181331 6.729698 3.925735 7.754462 4.418262 7.624678 2.532805 8.547790 3.245876 8.506307 1.969969 7.862545 6.474009 6.633666 8.208687 7.205788 7.135477 6.215991 4.629088 8.092609 5.363742 9.388099 3.578838 10.141067 0.000000 0.4233698 0.1785393 0.1596353 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9884 LenP2D= 31491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.61D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1648.97531656688 -1649.02660076851 -0.051284201623 -1649.31424140014 -0.287640631630 -1649.34154666358 -0.027305263446 -1649.39694900210 -0.055402338518 -1649.39865409327 -0.001705091172 -1649.39886681147 -0.000212718202 -1649.39889583201 -0.000029020533 -1649.39890053932 -0.000004707314 -1649.39889415094 0.000006388384 -1649.39889476707 -0.000000616134 -1649.39889458569 0.000000181385 -1649.39889494175 -0.000000356067 -1649.39889495285 -0.000000011097 -1649.39889495308 -0.000000000228 -1649.39889495324 -0.000000000158 -1649.39889495317 0.000000000061 -1649.39889495 17 1.644656895236e+03 -7.153487067890e+03 2.225777918022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70918798e-01 1.04655725e+00 1.10659979e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012206840 -0.027172271 -0.029357869 0.014791929 -0.032427692 0.033917950 -0.017543814 -0.023036956 -0.016457156 0.020941294 -0.005408852 -0.015679995 0.033043265 0.034968944 -0.002351466 0.006388155 0.007141821 0.012162807 -0.075367148 0.048389684 -0.004008834 -0.008198929 -0.005712689 -0.001610428 -0.003971295 -0.002898342 0.001616439 -0.001965789 -0.003790997 -0.003783271 0.016825574 -0.025886582 0.020013183 -0.010155843 -0.001769276 0.009504055 0.037987087 -0.011526904 -0.026664897 0.011394797 0.015374795 0.010780984 -0.022419589 0.025001164 -0.012442581 0.007283633 0.007921788 0.003666287 0.006393486 0.003769006 -0.012407315 0.000446232 0.006744239 0.010129886 0.001181336 0.003069637 -0.005952245 -0.005412898 0.003830116 0.000534412 0.000605770 -0.004001342 0.004850965 0.003804012 -0.000446573 -0.004053114 -0.004680123 0.000931974 0.003270064 0.005431434 0.001362954 0.000407923 0.000109749 -0.003796341 -0.004689800 0.002739626 -0.001455112 -0.003524496 -0.004387316 -0.000318535 0.003267709 0.005044714 0.004831518 0.001723453 -0.006466483 0.005225757 -0.000916411 -0.006128341 -0.001092950 0.005368028 0.006226764 -0.003485474 -0.001793975 -0.009832027 -0.000009668 0.011526247 0.008097578 -0.014326841 0.012953463 0.075367148 0.015591997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.43227542171 -1649.43229737325 -0.000021951533 -1649.43229727028 0.000000102971 -1649.43229747048 -0.000000200202 -1649.43229748986 -0.000000019384 -1649.43229749428 -0.000000004419 -1649.43229749442 -0.000000000142 -1649.43229749443 -0.000000000007 -1649.43229749442 0.000000000008 -1649.43229749 9 1.643204343308e+03 -7.098755110375e+03 2.199345630636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720466 -100.698939 -18.805949 -18.801123 -9.985645 -9.984295 -9.972659 -9.966569 -9.939326 -9.924594 -9.924219 -9.924177 -9.922529 -9.919102 -9.918637 -9.917007 -9.916554 -9.895962 -9.895091 -9.199279 -9.177798 -7.024675 -7.011755 -7.010962 -7.003870 -6.989848 -6.989149 -0.986248 -0.983159 -0.816329 -0.809382 -0.781695 -0.764704 -0.740835 -0.687339 -0.683584 -0.675032 -0.662997 -0.628997 -0.587633 -0.578918 -0.566923 -0.550580 -0.512551 -0.506734 -0.501033 -0.458397 -0.449488 -0.437473 -0.417184 -0.410217 -0.409305 -0.392520 -0.389615 -0.383189 -0.379936 -0.378452 -0.371870 -0.362432 -0.347513 -0.342413 -0.339052 -0.322345 -0.315312 -0.314977 -0.311480 -0.307927 -0.302411 -0.296012 -0.290419 -0.286923 -0.283110 -0.260891 -0.233687 -0.227182 -0.207777 -0.199570 -0.054883 -0.049486 -0.042108 -0.036014 -0.032470 -0.014692 0.024037 0.047259 0.072275 0.080572 0.084991 0.095279 0.104166 0.111297 0.114885 0.125446 0.127514 0.136619 0.146700 0.147897 0.155897 0.161128 0.167374 0.174769 0.180375 0.194746 0.195123 0.204514 0.208848 0.213405 0.219852 0.227638 0.253348 0.264163 0.267668 0.271655 0.282653 0.286434 0.297583 0.305800 0.307056 0.324181 0.331486 0.338116 0.339345 0.342303 0.351067 0.352549 0.363193 0.366832 0.370775 0.380925 0.387836 0.389217 0.396081 0.398201 0.410070 0.410665 0.415744 0.418133 0.425831 0.444992 0.448373 0.458421 0.468442 0.471818 0.483288 0.492323 0.504535 0.515277 0.526184 0.529498 0.539655 0.552026 0.576262 0.589657 0.594329 0.607994 0.624816 0.630439 0.641454 0.664527 0.669750 0.678077 0.688348 0.700363 0.701703 0.716258 0.728212 0.732485 0.746737 0.777684 0.788199 0.810653 0.818663 0.840248 0.856657 0.891051 0.896871 0.907453 0.925848 0.935363 0.951487 0.962877 0.972910 0.983391 1.012132 1.035076 1.050649 1.061446 1.067922 1.073546 1.103528 1.110665 1.114411 1.124525 1.142465 1.153346 1.162282 1.176927 1.191871 1.274411 1.318468 1.329121 1.418968 1.433444 1.478155 1.487982 1.720293 1.729102 5.861652 5.883688 5.898505 5.907614 5.917877 5.918134 8.817595 8.838031 22.253895 22.347275 22.532391 22.544302 22.570283 22.574177 22.598246 22.618393 22.642996 22.668329 22.693741 22.710294 22.738041 22.778751 22.781153 41.507860 41.514046 217.721675 217.741922 137.016911 137.016901 29.116693 29.116692 15.956230 15.956128 15.955039 15.955177 15.958926 15.954949 15.954520 15.954874 15.953368 15.953266 15.954528 15.954305 15.954619 15.955883 15.955922 21.398417 21.398341 20.479969 20.496678 20.498327 20.478894 20.497703 20.498266 2.578753 2.567138 1.916511 1.961556 2.112263 2.185832 1.741873 1.754394 1.770134 1.994461 1.873249 1.372357 1.592804 1.583878 1.534459 1.769665 1.778641 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22402 0.97472 1.01004 1.09104 0.92284 1.80285 1.79211 1.79244 0.22728 0.22835 0.22827 0.92502 0.78558 0.79058 0.95219 0.76692 0.76771 0.74383 1.22402 0.97476 1.01012 1.08633 0.93605 1.80193 1.79192 1.79352 0.22750 0.22840 0.22830 0.91103 0.78265 0.80265 0.95549 0.76753 0.80349 1.13232 0.85942 0.95116 0.89566 1.06699 1.21669 1.16922 0.30153 0.44655 0.36679 1.13230 0.85944 0.94913 0.89688 1.13091 1.12279 1.20311 0.38263 0.33239 0.40084 1.17436 0.81380 0.72122 0.58033 0.84667 0.85788 0.87146 0.05883 0.02972 0.03312 1.17440 0.81390 0.75016 0.42917 0.86566 0.84472 0.86962 -0.04366 -0.03159 -0.16888 1.17440 0.81391 0.75041 0.42916 0.86786 0.84627 0.86415 -0.04638 -0.04758 -0.14514 1.17426 0.81422 0.72373 0.71917 0.92419 0.89790 0.88156 0.23709 0.20458 0.17424 1.17426 0.81423 0.72371 0.71867 0.92439 0.89970 0.88010 0.23373 0.20733 0.17133 1.17435 0.81394 0.74974 0.53537 0.88111 0.85058 0.89395 0.10626 0.11556 0.23612 1.17434 0.81395 0.74985 0.53408 0.88392 0.85571 0.88948 0.10852 0.12411 0.23654 1.17436 0.81402 0.74836 0.56971 0.87044 0.86237 0.88768 0.08804 0.20673 0.20570 1.17437 0.81402 0.74865 0.57132 0.87250 0.86662 0.87985 0.07914 0.21205 0.20098 1.17442 0.81391 0.73520 0.73764 0.92108 0.81743 0.81818 0.13384 0.11770 0.04295 1.17443 0.81390 0.73369 0.73389 0.93191 0.80724 0.81219 0.12887 0.12912 0.04893 1.17432 0.81411 0.74269 0.54368 0.89815 0.85789 0.87898 0.19358 0.12945 0.14456 1.17434 0.81409 0.74831 0.54879 0.90254 0.84934 0.87719 0.15220 0.11655 0.16163 1.17442 0.81396 0.77155 0.30472 0.79205 0.83671 0.91135 0.01956 0.07118 -0.06005 1.17441 0.81398 0.77180 0.29822 0.79103 0.84826 0.90334 0.03015 0.04827 -0.04131 0.51191 0.27579 0.51226 0.25749 0.51080 0.25077 0.51073 0.25224 0.51211 0.27624 0.51207 0.25521 0.51127 0.21607 0.51093 0.21624 0.51749 0.23139 0.51728 0.23238 0.51285 0.26587 0.51031 0.23538 0.48372 0.15498 0.47472 0.16624 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 Cl Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.025798 -0.069522 -0.406330 -0.410408 0.012611 0.496512 0.492925 -0.750945 -0.747431 -0.356977 -0.370504 -0.427394 -0.419496 -0.312351 -0.314161 -0.377417 -0.344971 0.364556 0.361863 0.212302 0.230252 0.238430 0.237030 0.211646 0.232717 0.272658 0.272825 0.251117 0.250331 0.221287 0.254305 0.361299 0.359039 0.00000 -4.23394119e-01 1.29804072e+00 1.01559902e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0762 3.2993 2.5814 4.3252 -123.8647 -125.6520 -120.8825 -5.5483 -13.9064 -4.5448 -0.3983 -2.1856 2.5839 -5.5483 -13.9064 -4.5448 -84.0076 87.6608 -1.9258 28.3133 27.3977 79.2770 -18.5271 34.4504 4.4348 -1.3930 -5606.7999 -2083.2257 -1200.9039 -49.2281 -385.7623 -67.3146 0.8994 -187.4824 7.2821 -1317.3785 -1085.8786 -546.5995 -129.7198 -47.9295 37.2066 0 -1649.4322975 3.835E-9 3.464E-5 -0.2961401,-1.6249337,1.9210738,-4.1249912,-10.3390801,-3.3789665 C01 [X(C15H14Cl2O2)] -0.4233941 1.2980407 1.015599 @ 0.000003363 -0.000009579 -0.000028244 -0.000003055 0.000014534 -0.000006991 -0.000042221 -0.000038806 -0.000027106 0.000069464 -0.000027125 -0.000014893 0.000119827 0.000023677 0.000006488 -0.000055740 -0.000058683 0.000030392 -0.000090943 0.000088373 -0.000045539 -0.000033601 -0.000021791 -0.000006970 -0.000034590 0.000013729 0.000004119 -0.000024761 -0.000012207 0.000001596 0.000096663 -0.000060951 0.000006254 -0.000048918 -0.000014554 -0.000033827 0.000113660 -0.000076754 -0.000008967 0.000032930 0.000042283 0.000013221 -0.000062550 0.000002562 0.000050963 0.000023853 0.000014041 -0.000022172 -0.000038883 0.000030759 0.000005154 0.000038463 0.000042745 0.000000885 -0.000061354 0.000036116 0.000022522 0.000015913 -0.000006383 -0.000007478 -0.000010875 -0.000001501 -0.000009634 -0.000013716 0.000007494 0.000017925 0.000023826 0.000001841 -0.000018742 -0.000008324 -0.000001898 0.000011808 0.000006708 0.000006090 0.000016105 0.000003918 -0.000006533 -0.000001258 -0.000007991 0.000001691 0.000011014 0.000001748 0.000005128 -0.000002405 0.000004816 0.000011558 0.000018875 -0.000000981 -0.000005858 -0.000022438 0.000000107 -0.000005360 0.000021863 -0.000002405 0.000010472 -0.000007267 -0.000014348 -0.000005109 0.000024746 283.0652999999998 AuxInfo=1/0/N:8,9,12,13,16,17,10,11,6,7,14,15,18,19,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClOOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s1s10;s2s11;s12;s13;s3s14s16;s4s15s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000066238 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0652999999998 0 1 AuxInfo=1/0/N:8,9,12,13,16,17,10,11,6,7,14,15,18,19,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClOOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s1s10;s2s11;s12;s13;s3s14s16;s4s15s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28047.inp" -scrdir="/scratch/" chk=000066238-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066238 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 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 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| 0.000275 0.000071 0.052652 0.020734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.404459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.7728776810 234 536 234 77 77 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 33 33 33 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 0 283.0652999999998 AuxInfo=1/0/N:8,9,12,13,16,17,10,11,6,7,14,15,18,19,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClOOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s1s10;s2s11;s12;s13;s3s14s16;s4s15s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.043290 0.000000 2.989848 7.824202 0.000000 7.899733 3.074767 9.514989 0.000000 5.331315 5.363640 5.812990 5.813698 0.000000 4.123690 5.531287 4.265949 6.514102 1.549592 0.000000 5.521684 4.143911 6.490087 4.264339 1.550594 2.534586 0.000000 6.667094 5.711584 6.617413 6.412290 1.557196 2.576974 2.507381 0.000000 5.641447 6.687207 6.409961 6.588019 1.557272 2.509067 2.576721 2.516515 0.000000 2.786720 5.635502 3.711795 6.447847 2.556895 1.421914 3.016370 3.892005 3.121062 0.000000 5.603008 2.816381 6.375389 3.758933 2.556454 2.989601 1.420976 3.147947 3.887112 3.385689 0.000000 4.619058 6.142354 3.758843 7.594881 2.612874 1.414736 3.717075 2.936842 3.551486 2.427987 3.884391 0.000000 6.183384 4.623610 7.602863 3.710417 2.615887 3.742553 1.418133 3.520860 2.943220 3.952202 2.431194 5.028315 0.000000 1.814787 6.320067 2.417308 7.456594 3.859809 2.458558 4.350033 5.033243 4.386365 1.401623 4.468804 2.804315 5.306084 0.000000 6.314573 1.839458 7.384847 2.479085 3.849939 4.329370 2.443521 4.395176 5.015843 4.484960 1.399438 5.241315 2.784334 5.477735 0.000000 4.103437 6.779467 2.478248 8.474019 3.907359 2.463422 4.870952 4.347954 4.712695 2.808399 4.864434 1.413045 6.158485 2.427974 6.118342 0.000000 6.842896 4.102770 8.473853 2.413351 3.911839 4.895767 2.470001 4.688871 4.350846 4.941076 2.821790 6.149925 1.410904 6.190157 2.419816 7.199907 0.000000 2.796473 6.876968 1.398556 8.430406 4.416592 2.868456 5.148624 5.243474 5.073004 2.454788 5.130288 2.457350 6.295159 1.416927 6.240351 1.413873 7.237267 0.000000 6.920735 2.791417 8.396041 1.394338 4.419705 5.157444 2.870574 5.069121 5.241626 5.187589 2.467812 6.261863 2.450100 6.285921 1.416994 7.204704 1.411608 7.234447 0.000000 6.943380 6.728503 6.567233 7.507983 2.213815 2.872019 3.489740 1.105773 2.729839 4.244803 4.171850 2.858615 4.461378 5.236628 5.466607 4.203313 5.708824 5.245362 6.155405 0.000000 6.834539 5.111374 6.542973 6.279383 2.218835 2.842919 2.783628 1.104729 3.501330 4.157767 2.890021 2.917413 3.967142 5.163168 4.089759 4.238428 4.925717 5.221721 4.997114 1.795340 0.000000 7.504989 5.908988 7.676862 6.196720 2.188454 3.524371 2.706279 1.104110 2.772710 4.721725 3.468839 4.032685 3.331520 5.963425 4.495029 5.445112 4.411715 6.291314 4.924317 1.786006 1.782767 0.000000 5.817875 7.530515 6.204141 7.653361 2.188776 2.703452 3.524524 2.780458 1.104179 3.420847 4.717122 3.379390 4.038491 4.470001 5.948238 4.448690 5.448043 4.925706 6.290613 2.536870 3.781100 3.189227 0.000000 6.662735 6.979023 7.506012 6.527471 2.213781 3.490161 2.876421 2.722982 1.105492 4.153353 4.256520 4.483010 2.851761 5.461396 5.231310 5.726864 4.196984 6.157916 5.245905 2.987620 3.771606 2.521123 1.785595 0.000000 5.035191 6.825349 6.268093 6.497889 2.219020 2.792962 2.836785 3.500802 1.104450 2.864471 4.134103 4.007676 2.937099 4.082621 5.127856 4.961231 4.247981 5.011026 5.212548 3.780035 4.387764 3.770142 1.783369 1.793787 0.000000 2.892708 5.511179 4.572240 5.832122 2.744838 2.185846 2.783619 4.258618 3.056658 1.094907 3.315077 3.427262 3.361697 2.155582 4.195754 3.902970 4.249453 3.436263 4.629484 4.758836 4.629738 4.891272 3.611272 3.962883 2.497705 0.000000 5.437727 2.937151 5.726313 4.638511 2.747883 2.734163 2.187171 3.116155 4.253722 3.276497 1.094598 3.265650 3.431676 4.135913 2.161827 4.133190 3.916030 4.526649 3.450107 4.006499 2.575854 3.696753 4.886802 4.776968 4.597976 3.538570 0.000000 5.712211 6.426384 4.633299 7.944134 2.847120 2.182688 4.037664 2.554998 3.807913 3.429845 4.198001 1.093441 5.359730 3.897431 5.564790 2.159005 6.498864 3.434024 6.607709 2.247477 2.412204 3.635710 3.537447 4.564584 4.506460 4.348407 3.539090 0.000000 6.479001 5.716769 7.977533 4.566669 2.846757 4.072626 2.183917 3.757648 2.563045 4.272620 3.431392 5.379963 1.093682 5.645093 3.877726 6.532892 2.154376 6.664670 3.426190 4.525852 4.450135 3.453833 3.641901 2.221779 2.456910 3.628275 4.351092 5.691972 0.000000 4.970970 7.465472 2.734643 9.372617 4.789132 3.452942 5.804370 4.960913 5.599123 3.906320 5.715841 2.178382 7.133791 3.425865 6.959463 1.097942 8.172743 2.174849 8.118280 4.666217 4.739027 6.062156 5.217904 6.567308 5.942001 5.000875 4.879103 2.478908 7.515021 0.000000 7.556921 4.945704 9.392397 2.607113 4.804307 5.844855 3.466049 5.573794 4.983570 5.811828 3.915659 7.142383 2.190985 7.054207 3.406491 8.193240 1.093996 8.174555 2.154313 6.550983 5.899291 5.172180 6.084453 4.675283 4.777873 5.012908 5.009741 7.494961 2.498170 9.186923 0.000000 3.979252 8.291588 0.989529 10.174468 6.272647 4.734215 7.051495 6.878350 6.924952 4.429611 6.887950 3.945706 8.247569 3.252740 7.943509 2.542697 9.153714 1.978267 9.037284 6.723275 6.726272 7.969241 6.621938 8.004314 6.908650 5.376426 6.131973 4.644578 8.635108 2.375316 10.110496 0.000000 8.062411 2.471718 9.522476 0.994253 6.238945 6.792320 4.717961 6.763196 7.181330 6.729698 3.925735 7.754462 4.418261 7.624678 2.532805 8.547790 3.245876 8.506307 1.969969 7.862545 6.474009 6.633666 8.208687 7.205788 7.135477 6.215990 4.629088 8.092609 5.363742 9.388099 3.578838 10.141067 0.000000 C15H14Cl2O2 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 0 283.0652999999998 AuxInfo=1/0/N:8,9,12,13,16,17,10,11,6,7,14,15,18,19,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClOOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s1s10;s2s11;s12;s13;s3s14s16;s4s15s17;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4233699 0.1785393 0.1596353 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= 11325 NPrTT= 56384 LenC2= 9884 LenP2D= 31491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.61D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1649.06138811734 -1649.09580776040 -0.034419643061 -1649.34852021390 -0.252712453493 -1649.34508115183 0.003439062069 -1649.42980821779 -0.084727065957 -1649.43161038191 -0.001802164127 -1649.43198038413 -0.000370002219 -1649.43202836166 -0.000047977528 -1649.43203480572 -0.000006444060 -1649.43222859009 -0.000193784375 -1649.43222909491 -0.000000504819 -1649.43222900963 0.000000085287 -1649.43222930884 -0.000000299210 -1649.43222932021 -0.000000011372 -1649.43222932070 -0.000000000492 -1649.43222932080 -0.000000000101 -1649.43222932081 -0.000000000010 -1649.43222932084 -0.000000000025 -1649.43222932 18 1.643204775899e+03 -7.098755555577e+03 2.199345672676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499964. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.61D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.49D+01 1.35D+00. 99 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 5.69D-01 8.77D-02. 99 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.53D-04 1.87D-03. 73 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.05D-08 2.46D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.49D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.11D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.728 -0.326 179.721 -24.063 1.154 167.316 360.659 -3.167 336.820 -63.838 0.930 338.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2641.100S 2017-05-31T00:40:34.000+02:00 -100.72047 -100.69894 -18.80595 -18.80112 -9.98565 -9.98429 -9.97266 -9.96657 -9.93933 -9.92458 -9.92422 -9.92418 -9.92252 -9.91910 -9.91864 -9.91699 -9.91654 -9.89596 -9.89509 -9.19928 -9.17780 -7.02468 -7.01176 -7.01097 -7.00387 -6.98985 -6.98915 -0.98625 -0.98316 -0.81632 -0.80938 -0.78169 -0.76470 -0.74083 -0.68734 -0.68359 -0.67504 -0.66300 -0.62900 -0.58763 -0.57892 -0.56692 -0.55058 -0.51255 -0.50673 -0.50101 -0.45839 -0.44948 -0.43747 -0.41718 -0.41022 -0.40931 -0.39253 -0.38962 -0.38319 -0.37994 -0.37845 -0.37187 -0.36243 -0.34751 -0.34241 -0.33905 -0.32235 -0.31531 -0.31498 -0.31148 -0.30793 -0.30241 -0.29601 -0.29042 -0.28692 -0.28311 -0.26089 -0.23369 -0.22719 -0.20778 -0.19957 -0.05489 -0.04949 -0.04211 -0.03601 -0.03246 -0.01469 0.02404 0.04726 0.07228 0.08057 0.08499 0.09529 0.10417 0.11131 0.11489 0.12544 0.12752 0.13662 0.14670 0.14789 0.15590 0.16114 0.16738 0.17476 0.18036 0.19474 0.19512 0.20452 0.20884 0.21341 0.21985 0.22764 0.25334 0.26416 0.26766 0.27166 0.28266 0.28645 0.29757 0.30581 0.30706 0.32418 0.33150 0.33811 0.33936 0.34229 0.35108 0.35255 0.36320 0.36685 0.37078 0.38094 0.38784 0.38925 0.39607 0.39818 0.41018 0.41068 0.41575 0.41813 0.42583 0.44506 0.44837 0.45841 0.46844 0.47184 0.48331 0.49234 0.50455 0.51529 0.52620 0.52950 0.53964 0.55204 0.57626 0.58966 0.59434 0.60800 0.62480 0.63042 0.64146 0.66454 0.66976 0.67808 0.68835 0.70037 0.70172 0.71625 0.72822 0.73248 0.74673 0.77767 0.78819 0.81066 0.81867 0.84026 0.85665 0.89106 0.89685 0.90745 0.92586 0.93536 0.95148 0.96287 0.97291 0.98338 1.01214 1.03507 1.05065 1.06144 1.06792 1.07355 1.10352 1.11066 1.11441 1.12451 1.14246 1.15334 1.16228 1.17691 1.19187 1.27439 1.31846 1.32912 1.41896 1.43343 1.47815 1.48799 1.72029 1.72910 5.86166 5.88372 5.89852 5.90766 5.91788 5.91817 8.81759 8.83804 22.25390 22.34728 22.53239 22.54431 22.57029 22.57418 22.59825 22.61839 22.64300 22.66833 22.69375 22.71030 22.73804 22.77876 22.78116 41.50785 41.51405 217.72167 217.74192 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 Cl Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.025789 -0.069510 -0.406325 -0.410419 0.012247 0.496575 0.493081 -0.750889 -0.747360 -0.357105 -0.370752 -0.427239 -0.419273 -0.312370 -0.314105 -0.377323 -0.344870 0.364490 0.361777 0.212299 0.230247 0.238427 0.237037 0.211632 0.232701 0.272650 0.272819 0.251109 0.250325 0.221282 0.254273 0.361310 0.359045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C C C C C C C C -0.025789 -0.069510 -0.045015 -0.051374 0.012247 0.496575 0.493081 -0.069916 -0.065989 -0.084455 -0.097932 -0.176129 -0.168948 -0.312370 -0.314105 -0.156041 -0.090596 0.364490 0.361777 0.00000 3.76075748e-01 1.26981605e+00 -1.06854290e+00 2.15728173e+02 -3.25881498e-01 1.79720876e+02 -2.40634997e+01 1.15436027e+00 1.67316296e+02 -15.4369 -9.2545 -0.0011 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