Gaussian 09 GINC-KIMIK2020 CBGUSER 000236202 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 301.0606999999998 0 1 AuxInfo=1/0/N:14,13,17,16,12,11,9,8,7,10,18,19,15,20,1,2,6,3,4,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31ClClO1OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s8;s6;s9;s3s10;s11;s12s16;s1s15;s2s18;s4s5s19;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28681.inp" -scrdir="/scratch/" chk=000236202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236202 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 19 18 19 15 20 31 20 7 9 13 8 11 10 12 10 14 15 16 21 17 22 23 24 25 26 27 28 18 17 29 30 19 20 1.6966 1.705 1.2164 1.3716 0.9984 1.2088 1.4235 1.3912 1.4679 1.435 1.4024 1.4479 1.4049 1.4152 1.4742 1.4411 1.388 1.0851 1.3887 1.0882 1.1065 1.1032 1.1066 1.1159 1.0996 1.0998 1.5211 1.4135 1.089 1.0902 1.3416 1.4806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 16 8 8 17 6 6 6 23 23 24 9 9 9 26 26 27 3 3 10 11 11 17 12 12 16 1 1 15 2 2 18 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 9 13 13 8 11 11 10 12 12 10 14 14 9 15 15 16 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 18 18 17 29 29 16 30 30 15 19 19 18 20 20 5 19 19 112.0101 109.1107 123.6548 127.2342 107.4006 129.9273 122.6717 107.0172 118.3411 134.638 108.9877 122.7319 128.2799 107.4811 129.1581 123.3602 117.22 121.2299 121.55 118.9935 120.8092 120.1962 110.5009 111.6324 110.5445 107.8605 108.2033 107.9756 110.5106 112.7246 112.6417 105.99 106.1567 108.3969 125.5554 117.1905 117.2525 121.0903 119.9103 118.9992 121.6806 119.5761 118.7432 113.9017 122.1563 123.8816 120.672 116.4952 122.8316 120.4598 110.9643 128.5755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 9 9 13 13 7 7 13 13 7 7 7 9 9 9 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 14 14 6 6 6 10 10 10 8 8 9 9 7 7 21 21 8 8 22 22 3 3 10 10 11 11 29 29 1 1 15 15 2 2 18 18 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 5 19 8 11 8 11 10 14 10 14 23 24 25 23 24 25 10 12 10 12 16 21 16 21 9 15 9 15 17 22 17 22 8 15 8 15 26 27 28 26 27 28 3 18 3 18 17 29 17 29 16 30 16 30 1 19 1 19 12 30 12 30 2 20 2 20 4 5 4 5 0.4804 -179.7021 0.1621 -179.6368 179.9745 0.1756 -0.4341 179.7879 179.7621 -0.0159 57.4895 177.5246 -62.2654 -122.7332 -2.6981 117.5119 0.1634 -179.2448 179.9802 0.572 179.5716 -0.3513 -0.2005 179.8767 -0.4225 179.3038 178.8455 -1.4282 -0.5382 179.0729 -179.743 -0.1318 0.5305 -179.2155 -179.7075 0.5465 -178.0992 -59.7044 63.3492 2.1683 120.5631 -116.3832 174.1881 -5.3467 -6.1244 174.3408 -0.193 179.9425 179.7296 -0.135 0.1682 -179.9452 -179.4454 0.4412 -83.69 93.5292 95.8845 -86.8963 0.2143 -179.6732 -179.9199 0.1926 179.4882 -0.9197 2.4914 -177.9165 -17.1327 162.666 163.2592 -16.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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= 11325 NPrTT= 57067 LenC2= 9902 LenP2D= 31323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00643 0.00797 0.00999 0.01262 0.01477 0.01501 0.01608 0.01658 0.01748 0.01769 0.01864 0.01928 0.02017 0.02061 0.02066 0.02087 0.02134 0.02152 0.02170 0.02430 0.02584 0.04235 0.05858 0.07190 0.07365 0.07423 0.07597 0.12129 0.14679 0.15994 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16034 0.16070 0.16177 0.21994 0.22710 0.23067 0.24562 0.24761 0.24897 0.24997 0.25000 0.25001 0.25015 0.25206 0.25223 0.26431 0.28485 0.30325 0.31776 0.32929 0.32970 0.32974 0.33343 0.33700 0.33719 0.34155 0.34800 0.34917 0.34982 0.35142 0.35424 0.35705 0.36015 0.36999 0.38340 0.40137 0.40724 0.41517 0.42282 0.42899 0.44635 0.45377 0.46630 0.47079 0.47990 0.48945 0.49789 0.60553 0.87069 0.99790 RFO step: Lambda=-1.49366979D-07. 1 2 3 0.00137848 0.00000125 0.00000000 0.00000093 0.00000006 0.00000006 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 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 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 3.41729 3.44722 2.41298 2.64059 1.88112 2.37037 2.67009 2.62610 2.77022 2.70894 2.66243 2.77189 2.68076 2.69343 2.83461 2.74460 2.66539 2.06910 2.66527 2.06437 2.08791 2.07737 2.08813 2.07741 2.09219 2.09190 2.88825 2.68744 2.06973 2.06976 2.57961 2.80763 1.89000 1.91634 2.15243 2.21442 1.88447 2.24535 2.15337 1.85852 2.06147 2.36319 1.89603 2.12840 2.25876 1.86942 2.25061 2.16312 2.04615 2.12712 2.10992 2.07911 2.11832 2.08576 1.92731 1.91976 1.92789 1.89529 1.89751 1.89538 1.90149 1.94713 1.94735 1.89254 1.89463 1.87926 2.19941 2.01033 2.07296 2.10602 2.08863 2.08854 2.12026 2.08167 2.08125 1.94748 2.14803 2.18273 2.02288 2.04132 2.21897 2.13216 1.96006 2.19095 0.00985 -3.13716 0.00021 -3.13985 3.13967 -0.00039 -0.00056 -3.13993 -3.13992 0.00389 1.04165 3.13321 -1.05792 -2.10246 -0.01089 2.08116 0.00021 -3.13840 3.14037 0.00176 3.13930 -0.00202 -0.00054 3.14132 -0.00053 3.13255 3.13731 -0.01280 -0.00157 3.13807 -3.13908 0.00056 0.00067 -3.13294 3.13983 0.00621 3.12983 -1.06454 1.03829 -0.00904 2.07977 -2.10058 3.12937 0.02305 -0.02202 -3.12835 -0.00083 -3.14154 3.14049 -0.00021 0.00027 3.14037 -3.13941 0.00070 -1.54045 1.49677 1.56963 -1.67634 0.00098 -3.13912 -3.14150 0.00158 -3.12761 0.00739 0.12985 -3.01833 -0.02801 3.10795 3.12023 -0.02700 -0.00012 -0.00001 0.00003 0.00000 -0.00001 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-0.00012 -0.00004 0.00007 0.00009 0.00009 0.00010 -0.00183 -0.00122 -0.00167 -0.00106 0.00009 0.00008 0.00001 0.00000 0.00005 -0.00037 -0.00065 -0.00107 0.00069 0.00054 0.00111 0.00097 3.41697 3.44710 2.41306 2.64065 1.88115 2.37040 2.67009 2.62605 2.77023 2.70895 2.66240 2.77196 2.68070 2.69351 2.83466 2.74461 2.66539 2.06908 2.66529 2.06434 2.08792 2.07739 2.08812 2.07740 2.09216 2.09190 2.88806 2.68736 2.06972 2.06975 2.57958 2.80749 1.88984 1.91636 2.15246 2.21436 1.88445 2.24536 2.15337 1.85856 2.06143 2.36318 1.89606 2.12828 2.25883 1.86934 2.25050 2.16332 2.04615 2.12715 2.10988 2.07914 2.11834 2.08570 1.92731 1.91974 1.92786 1.89529 1.89752 1.89540 1.90144 1.94712 1.94721 1.89271 1.89467 1.87925 2.19947 2.01018 2.07306 2.10601 2.08860 2.08858 2.12026 2.08163 2.08130 1.94772 2.14786 2.18272 2.02289 2.04131 2.21897 2.13192 1.96031 2.19094 0.00984 -3.13732 0.00042 -3.13957 3.13976 -0.00023 -0.00107 -3.14019 -3.14031 0.00376 1.04177 3.13334 -1.05780 -2.10247 -0.01091 2.08114 0.00037 -3.13812 3.14046 0.00198 3.13917 -0.00213 -0.00060 3.14128 -0.00100 3.13252 3.13669 -0.01298 -0.00179 3.13784 -3.13913 0.00049 0.00127 -3.13275 3.14015 0.00613 3.13048 -1.06372 1.03900 -0.00808 2.08090 -2.09956 3.12845 0.02195 -0.02245 -3.12894 -0.00093 -3.14155 3.14037 -0.00025 0.00034 3.14046 -3.13932 0.00080 -1.54228 1.49555 1.56795 -1.67740 0.00107 -3.13904 -3.14149 0.00158 -3.12756 0.00703 0.12921 -3.01939 -0.02732 3.10849 3.12135 -0.02603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000021 0.008958 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.670067e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 19 18 19 15 20 31 20 7 9 13 8 11 10 12 10 14 15 16 21 17 22 23 24 25 26 27 28 18 17 29 30 19 20 1.8084 1.8242 1.2769 1.3973 0.9954 1.2543 1.413 1.3897 1.4659 1.4335 1.4089 1.4668 1.4186 1.4253 1.5 1.4524 1.4105 1.0949 1.4104 1.0924 1.1049 1.0993 1.105 1.0993 1.1071 1.107 1.5284 1.4221 1.0953 1.0953 1.3651 1.4857 -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 = 0.0001|-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 = -0.0001|-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 20 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 16 8 8 17 6 6 6 23 23 24 9 9 9 26 26 27 3 3 10 11 11 17 12 12 16 1 1 15 2 2 18 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 9 13 13 8 11 11 10 12 12 10 14 14 9 15 15 16 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 18 18 17 29 29 16 30 30 15 19 19 18 20 20 5 19 19 108.2891 109.7981 123.3249 126.8769 107.9722 128.6489 123.3787 106.4853 118.1136 135.4009 108.6342 121.9484 129.4172 107.1101 128.9505 123.9375 117.2355 121.8751 120.8894 119.1241 121.3708 119.505 110.4264 109.994 110.46 108.592 108.7193 108.5975 108.9474 111.5621 111.5751 108.4348 108.5541 107.6735 126.0167 115.1835 118.7719 120.6658 119.6695 119.6647 121.4821 119.2708 119.247 111.5823 123.0729 125.0611 115.9022 116.9591 127.1377 122.1639 112.3034 125.5319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 31 31 9 9 13 13 7 7 13 13 7 7 7 9 9 9 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 14 14 6 6 6 10 10 10 8 8 9 9 7 7 21 21 8 8 22 22 3 3 10 10 11 11 29 29 1 1 15 15 2 2 18 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 20 20 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 5 19 8 11 8 11 10 14 10 14 23 24 25 23 24 25 10 12 10 12 16 21 16 21 9 15 9 15 17 22 17 22 8 15 8 15 26 27 28 26 27 28 3 18 3 18 17 29 17 29 16 30 16 30 1 19 1 19 12 30 12 30 2 20 2 20 4 5 4 0.5644 -179.7461 0.012 -179.9001 179.8897 -0.0224 -0.0318 -179.9047 -179.9041 0.223 59.6819 179.5197 -60.6143 -120.4619 -0.6241 119.2419 0.0119 -179.817 179.9297 0.1008 179.8688 -0.1159 -0.0311 179.9843 -0.0306 179.4817 179.7544 -0.7333 -0.0899 179.7982 -179.8562 0.0318 0.0385 -179.5044 179.8989 0.356 179.3262 -60.9936 59.4897 -0.5179 119.1622 -120.3544 179.3 1.3205 -1.2619 -179.2413 -0.0477 -179.9967 179.9371 -0.0119 0.0155 179.9301 -179.8747 0.0399 -88.2611 85.7586 89.933 -96.0473 0.0563 -179.8583 -179.9946 0.0907 -179.1989 0.4237 7.4401 -172.9373 -1.6046 178.0724 178.7763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.0606999999998 AuxInfo=1/0/N:14,13,17,16,12,11,9,8,7,10,18,19,15,20,1,2,6,3,4,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31ClClO1OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s8;s6;s9;s3s10;s11;s12s16;s1s15;s2s18;s4s5s19;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257401 0.000000 3.293760 3.617182 0.000000 4.380397 2.774466 5.405215 0.000000 2.868276 3.865841 5.211331 2.241304 0.000000 5.690381 5.332254 4.278467 7.632502 7.338803 0.000000 5.232484 5.064544 4.664237 7.042475 6.580237 1.423452 0.000000 3.869369 3.993320 3.718894 5.748781 5.179313 2.303746 1.435024 0.000000 4.850664 4.566831 2.935187 6.905572 6.671025 1.391202 2.293108 2.308723 0.000000 3.561191 3.602654 2.365323 5.655027 5.268157 2.284602 2.317721 1.447890 1.415197 0.000000 6.173422 6.018078 6.026764 7.773872 7.239545 2.560365 1.402418 2.489753 3.665367 3.663586 0.000000 3.645749 4.116542 4.555811 5.231101 4.399657 3.622352 2.438643 1.404854 3.701297 2.632183 2.859570 0.000000 7.117431 6.605389 5.479818 9.018767 8.800436 1.467905 2.548903 3.717863 2.561543 3.713661 3.140457 4.953008 0.000000 5.615976 5.214913 2.936491 7.658514 7.584260 2.515316 3.705225 3.752263 1.474249 2.600231 5.023070 5.120133 3.077364 0.000000 2.698748 3.066651 1.216353 4.855690 4.500352 3.663730 3.730201 2.609254 2.514443 1.441076 5.026706 3.347139 5.030946 3.121314 0.000000 5.995103 6.056261 6.530106 7.360233 6.667330 3.757302 2.382019 2.812085 4.628971 4.226762 1.387988 2.447072 4.513682 6.073833 5.399745 0.000000 4.861812 5.208770 5.907610 6.149383 5.300754 4.162672 2.759635 2.406907 4.638678 3.823641 2.439423 1.388661 5.252334 6.109598 4.708055 1.413515 0.000000 1.696604 2.653434 2.341786 3.599988 2.982859 4.790858 4.448533 3.062651 3.861171 2.529378 5.528314 3.132090 6.236425 4.631465 1.521053 5.521516 4.494109 0.000000 2.664789 1.705042 3.246333 2.350947 2.425973 5.478626 5.027139 3.674248 4.651407 3.362332 5.979160 3.502126 6.902970 5.436598 2.527564 5.830414 4.728696 1.341568 0.000000 3.053445 2.711455 4.574928 1.371638 1.208755 6.793206 6.157332 4.778766 6.060091 4.714365 6.924745 4.217035 8.233337 6.898601 3.903362 6.509533 5.238696 2.479117 1.480641 0.000000 7.195907 6.913584 6.815829 8.790073 8.320760 2.883276 2.173081 3.473865 4.192070 4.487143 1.085121 3.944676 2.922405 5.392461 5.903086 2.163364 3.431029 6.533852 6.994851 7.979809 0.000000 2.864723 3.753370 4.398848 4.380187 3.331880 4.477080 3.437637 2.173456 4.274167 2.981083 3.947545 1.088232 5.878560 5.579716 3.211078 3.430433 2.152386 2.515464 2.783338 3.267952 5.032654 0.000000 7.768819 6.751231 6.176088 9.205456 9.161640 2.125286 2.854885 4.122170 3.289001 4.310761 3.117016 5.232669 1.106520 3.858472 5.652335 4.466832 5.352906 6.757461 7.245384 8.536232 2.695770 6.208249 0.000000 7.499162 6.892430 5.424044 9.424469 9.309468 2.136749 3.460829 4.427248 2.718078 4.076537 4.216306 5.758785 1.103177 2.654872 5.217350 5.573910 6.215230 6.571930 7.272716 8.676825 4.021214 6.596829 1.786101 0.000000 7.451905 7.448152 6.119524 9.718616 9.280735 2.125861 2.886416 4.136814 3.261924 4.301141 3.175797 5.253021 1.106560 3.805499 5.637892 4.520811 5.390093 6.789416 7.562415 8.834209 2.772366 6.217767 1.792725 1.787439 0.000000 5.153863 4.894851 2.122881 7.201475 7.160571 3.429000 4.420524 4.119996 2.138099 2.743051 5.802225 5.374776 4.170050 1.115897 2.700900 6.709085 6.526553 4.192436 5.020148 6.461586 6.300295 5.624700 4.933246 3.764899 4.867212 0.000000 6.139871 6.257785 3.639396 8.610541 8.354590 2.868804 4.140237 4.363402 2.152936 3.333720 5.360467 5.729077 3.087955 1.099643 3.891053 6.485362 6.634998 5.394088 6.333611 7.765232 5.603141 6.238607 4.030628 2.496158 3.558795 1.769320 0.000000 6.474259 5.365514 3.629435 7.988199 8.189498 2.890671 4.152534 4.356258 2.152034 3.311128 5.381285 5.724014 3.133237 1.099778 3.843637 6.500370 6.639772 5.302465 5.906662 7.386728 5.633388 6.228544 3.671559 2.519143 4.035163 1.771366 1.783836 0.000000 6.933940 6.985209 7.617890 8.137152 7.424382 4.686257 3.379123 3.900531 5.661237 5.314600 2.149387 3.418744 5.240071 7.084001 6.481827 1.089004 2.162516 6.537589 6.778776 7.337672 2.498869 4.308424 5.065771 6.333336 5.128187 7.763718 7.449207 7.468137 0.000000 5.159984 5.672596 6.675380 6.140655 5.157738 5.252027 3.849505 3.396915 5.677555 4.754672 3.412484 2.147393 6.329826 7.140104 5.463076 2.160687 1.090174 4.981118 5.068067 5.274327 4.315151 2.474109 6.392775 7.302895 6.429881 7.490121 7.677900 7.682103 2.465714 0.000000 4.926739 3.761230 6.304067 0.998419 2.361454 8.527242 7.856128 6.552040 7.836989 6.549904 8.502109 5.889391 9.924913 8.622493 5.751552 7.966312 6.698371 4.407685 3.241348 1.976032 9.531307 4.975321 10.101872 10.367772 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3.976158 6.593774 1.789885 0.000000 7.334913 7.629457 6.200327 9.877540 9.544177 2.121890 2.859177 4.120850 3.263005 4.301575 3.109825 5.236166 1.104990 3.810501 5.655632 4.476678 5.362694 6.806675 7.726433 9.041837 2.695781 6.216797 1.795937 1.790041 0.000000 5.185445 4.987101 2.196563 7.393833 7.244030 3.412260 4.413805 4.148705 2.128234 2.762669 5.793577 5.431773 4.136840 1.099318 2.759431 6.744000 6.587476 4.259879 5.152217 6.591449 6.281519 5.715102 4.867079 3.691246 4.860747 0.000000 6.055030 6.410817 3.727864 8.801610 8.455004 2.873084 4.141270 4.391742 2.167131 3.359226 5.347903 5.776176 3.075046 1.107142 3.940615 6.510039 6.682457 5.430468 6.474371 7.907760 5.579741 6.313172 3.999855 2.437537 3.562102 1.789977 0.000000 6.549302 5.618820 3.746008 8.308567 8.444165 2.863566 4.135453 4.393137 2.167173 3.365352 5.339934 5.779951 3.058368 1.106986 3.948944 6.505571 6.683025 5.446355 6.178294 7.663696 5.567892 6.321203 3.560961 2.410923 3.973725 1.791193 1.787551 0.000000 7.024419 7.202726 7.745299 8.320717 8.024707 4.693571 3.406706 3.938699 5.692517 5.367074 2.172178 3.454846 5.217643 7.126779 6.548953 1.095256 2.182620 6.649824 7.022726 7.712867 2.514754 4.343284 5.059214 6.306478 5.071969 7.796539 7.466806 7.461105 0.000000 5.322319 5.801779 6.807586 6.228682 5.758724 5.271244 3.875919 3.430293 5.724812 4.811146 3.445045 2.167816 6.331724 7.217924 5.530824 2.178095 1.095268 5.084392 5.242580 5.597170 4.352824 2.483937 6.401600 7.294812 6.408003 7.560475 7.732325 7.734644 2.499325 0.000000 5.145529 3.857389 6.338134 0.995445 2.380346 8.702522 8.027128 6.685120 7.999049 6.670983 8.710639 5.998758 10.121181 8.823641 5.812346 8.168628 6.854935 4.476014 3.248127 1.953580 9.767469 5.022632 10.339225 10.547993 10.742187 8.316446 9.712020 9.279039 8.901785 6.675781 0.000000 0.4344439 0.1974035 0.1742490 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= 231 231 231 232 232 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 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= 11325 NPrTT= 57067 LenC2= 9825 LenP2D= 30964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 231 231 231 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1738.99073537441 -1738.67221453996 0.318520834453 -1739.08182987845 -0.409615338488 -1739.31502154419 -0.233191665745 -1739.37142476292 -0.056403218723 -1739.38654858968 -0.015123826764 -1739.38873369973 -0.002185110050 -1739.38945771248 -0.000724012753 -1739.38950359119 -0.000045878710 -1739.38951105575 -0.000007464560 -1739.38941369244 0.000097363313 -1739.38941255928 0.000001133159 -1739.38941427568 -0.000001716401 -1739.38941430785 -0.000000032170 -1739.38941443618 -0.000000128327 -1739.38941444035 -0.000000004173 -1739.38941444058 -0.000000000222 -1739.38941444062 -0.000000000041 -1739.38941444069 -0.000000000070 -1739.38941444 19 1.734166924152e+03 -7.738228067673e+03 2.445259683987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15441413e+00 3.99232282e-01 -7.08138590e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008894714 0.008593836 0.053824353 -0.017973110 -0.015464542 -0.046992079 0.011035069 -0.082989662 0.011389493 0.015299700 -0.004502446 -0.027450788 0.015719644 0.037159092 0.058866397 0.001008588 0.004999909 -0.000380154 0.002569916 -0.011914203 0.000748019 -0.007905954 -0.001016170 -0.002406007 -0.000667396 0.008321974 0.000667108 -0.007364801 0.001536104 -0.000875220 -0.009517226 -0.013116115 -0.001689734 0.010223874 -0.005634974 0.002294233 -0.002463091 0.000997595 -0.000506719 0.007828956 -0.022175983 0.002248087 -0.002187731 0.066214222 -0.009960533 0.004277408 0.014135782 0.000511827 -0.000065969 0.014137751 -0.000217280 -0.020452965 -0.009231961 -0.023744378 0.022650472 0.015294573 0.023537126 -0.009646631 -0.023983852 -0.039172040 -0.006644637 0.001639779 -0.001386589 0.002327180 0.001724581 0.000400532 0.000949876 -0.000044268 0.000567382 0.003721770 0.001408127 0.000841680 0.000756688 0.000017862 -0.000130023 -0.006623892 0.008470530 -0.001878973 -0.005583986 0.000237018 0.001806982 -0.004424597 -0.000140366 -0.004262108 -0.002140357 0.003823760 -0.000505046 0.002209215 0.002776386 0.000523969 -0.005810727 -0.001274340 0.003330485 0.082989662 0.018028779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.41403063741 -1739.41405903378 -0.000028396376 -1739.41405834982 0.000000683964 -1739.41405923154 -0.000000881718 -1739.41405926334 -0.000000031806 -1739.41405929489 -0.000000031549 -1739.41405929569 -0.000000000800 -1739.41405929593 -0.000000000238 -1739.41405929597 -0.000000000041 -1739.41405929597 0.000000000000 -1739.41405930 10 1.732961590621e+03 -7.663893741936e+03 2.408810625665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725471 -100.715955 -18.819402 -18.776576 -18.759250 -14.077749 -10.056587 -10.006196 -9.998578 -9.994658 -9.975208 -9.962080 -9.953256 -9.925915 -9.923754 -9.921494 -9.915146 -9.913603 -9.910670 -9.910290 -9.204015 -9.194568 -7.030349 -7.021128 -7.016518 -7.014723 -7.006344 -7.005775 -1.028299 -0.953881 -0.946545 -0.933330 -0.828806 -0.791158 -0.786280 -0.756981 -0.710039 -0.696203 -0.688437 -0.668424 -0.647315 -0.632591 -0.584325 -0.564353 -0.550093 -0.522630 -0.497940 -0.474570 -0.462047 -0.455277 -0.446245 -0.434938 -0.423884 -0.422910 -0.413803 -0.404907 -0.402247 -0.396689 -0.391646 -0.382279 -0.376504 -0.365582 -0.363915 -0.351747 -0.347659 -0.340016 -0.336997 -0.324709 -0.310973 -0.302921 -0.301148 -0.287973 -0.283377 -0.280756 -0.258519 -0.238388 -0.234395 -0.217492 -0.211974 -0.201977 -0.108820 -0.100969 -0.063052 -0.050590 -0.028164 0.008295 0.011183 0.033871 0.049891 0.058985 0.065947 0.083274 0.097191 0.108925 0.110781 0.116181 0.124943 0.129581 0.133375 0.140234 0.143631 0.158599 0.166690 0.170200 0.175924 0.189049 0.200128 0.206507 0.209059 0.212027 0.214799 0.224936 0.239292 0.248593 0.257649 0.262208 0.263409 0.269648 0.283227 0.289103 0.301346 0.308610 0.313282 0.325332 0.327069 0.332844 0.337422 0.346799 0.354026 0.361901 0.368115 0.370489 0.372019 0.389434 0.399169 0.401501 0.405355 0.411204 0.419071 0.423158 0.425862 0.442335 0.454116 0.470693 0.484795 0.491519 0.496591 0.497007 0.509630 0.514843 0.519684 0.547351 0.550482 0.576574 0.583960 0.588276 0.592166 0.605945 0.621101 0.629110 0.658316 0.660173 0.679591 0.684140 0.691870 0.698114 0.713462 0.724544 0.730980 0.745833 0.762250 0.777390 0.790839 0.799877 0.823477 0.841778 0.855438 0.862958 0.866994 0.902562 0.928008 0.944222 0.948279 0.971205 0.982781 0.997191 1.001382 1.011342 1.029961 1.037721 1.054428 1.088335 1.101411 1.111303 1.117686 1.148115 1.160608 1.174189 1.186802 1.211823 1.241259 1.251722 1.270982 1.309872 1.352477 1.470211 1.499446 1.574261 1.690863 1.708223 5.872765 5.884770 5.893863 5.901800 5.916842 5.937131 8.816746 8.878293 22.264165 22.406931 22.481142 22.504968 22.520488 22.565153 22.582658 22.590276 22.631656 22.670245 22.676658 22.685216 22.751269 22.789411 31.505462 41.448016 41.524400 41.548305 217.709557 217.797467 137.016826 137.016853 29.115970 29.117022 29.116975 22.044905 15.957154 15.955397 15.954425 15.955552 15.955788 15.957013 15.952729 15.952421 15.952430 15.954690 15.956138 15.954306 15.955840 15.954812 21.398787 21.398696 20.478934 20.478692 20.497603 20.499451 20.498357 20.498646 2.502557 2.556727 2.845385 1.856358 2.287333 2.777810 1.612583 1.593025 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74387 1.22396 0.97539 1.00906 1.10287 0.91944 1.80349 1.80131 1.78178 0.22683 0.22733 0.22896 0.93746 0.90574 0.65619 0.92417 0.91889 0.55209 0.74386 1.22398 0.97521 1.00933 1.09786 0.92527 1.80189 1.80162 1.78329 0.22707 0.22744 0.22895 0.91577 0.90832 0.67417 0.91015 0.93152 0.60129 1.13256 0.85911 0.97741 0.87923 1.31591 1.03980 1.00039 0.43499 0.21083 0.36564 1.13238 0.85934 0.95692 0.89086 1.06726 1.22682 1.14636 0.28934 0.46695 0.36869 1.13257 0.85911 0.98105 0.85435 1.20517 1.05158 1.10819 0.38863 0.36177 0.27270 1.15918 0.83101 0.82566 0.71942 0.97873 0.98372 1.12483 0.07536 0.10625 0.40036 1.17431 0.81385 0.75753 0.33097 0.91043 0.85039 0.84120 -0.04508 -0.05506 0.20873 1.17430 0.81376 0.74801 0.47800 0.90246 0.91559 0.80484 -0.11347 -0.10451 0.20210 1.17445 0.81390 0.76651 0.34838 0.86163 0.89678 0.77203 0.02167 -0.07752 0.18623 1.17422 0.81387 0.73781 0.47184 0.88846 0.88911 0.87036 -0.06462 -0.17756 0.26432 1.17432 0.81410 0.74572 0.54531 0.93523 0.90698 0.79306 0.16323 0.02522 0.26007 1.17436 0.81397 0.75108 0.56925 0.94467 0.90738 0.76603 0.16892 -0.01059 0.23686 1.17421 0.81439 0.73359 0.72401 0.77320 0.97147 0.96004 0.08459 0.21672 0.20907 1.17413 0.81430 0.71974 0.72882 0.96813 0.86540 0.92317 0.27642 0.15343 0.18747 1.17455 0.81372 0.77910 0.39658 0.91098 0.85459 0.72098 0.01362 0.04067 0.17878 1.17441 0.81414 0.75302 0.54363 0.90895 0.92952 0.76510 -0.00167 0.09606 0.24213 1.17440 0.81412 0.75245 0.54156 0.91031 0.93082 0.76570 0.02887 0.11561 0.24479 1.17457 0.81365 0.74684 0.70161 0.91529 0.80376 0.77899 0.12525 0.23356 -0.08609 1.17443 0.81391 0.74140 0.62316 0.89009 0.87341 0.78588 0.10983 0.21489 -0.10885 1.17459 0.81393 0.80082 0.20720 0.86044 0.78196 0.81028 0.12798 0.15814 0.07954 0.51545 0.24448 0.51607 0.23372 0.50894 0.24218 0.51137 0.22776 0.50891 0.24215 0.49815 0.18112 0.50536 0.25675 0.50554 0.25704 0.51552 0.25676 0.51551 0.25559 0.47194 0.13784 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 N C C C C C C C C C C C C C C H H H H H H H H H H H 0.061188 0.013020 -0.215872 -0.404914 -0.215114 -0.204511 0.212749 0.178918 0.235929 0.132188 -0.363256 -0.321928 -0.661295 -0.811000 0.116430 -0.225285 -0.278612 -0.207439 -0.118157 0.185114 0.240067 0.250211 0.248884 0.260866 0.248937 0.320728 0.237893 0.237424 0.227718 0.228909 0.390212 0.00000 -2.48105116e+00 6.09694366e-01 -6.24520930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3062 1.5497 -1.5874 6.6850 -99.5621 -127.3019 -135.8865 11.3590 -3.5755 -0.5850 21.3547 -6.3851 -14.9697 11.3590 -3.5755 -0.5850 -123.6629 77.8644 1.7693 -55.4214 14.2293 -55.6203 -37.2252 1.9905 -10.4346 -10.3048 -4420.7757 -2041.4419 -990.2681 239.4794 -237.3004 121.1170 17.2460 10.2799 12.0764 -1160.8048 -1135.6205 -546.7300 -76.9866 -11.4003 45.5100 0 -1739.4140593 4.629E-9 3.167E-5 15.8767234,-4.7471373,-11.1295861,8.4451372,-2.6582903,-0.4349217 C01[X(C14H11Cl2N1O3)] -2.4810512 0.6096944 -0.6245209 @ 0.000003789 -0.000000085 -0.000121448 -0.000002515 -0.000009544 0.000013254 0.000044463 -0.000023849 0.000005223 0.000022840 0.000009868 0.000000571 0.000018981 -0.000003196 0.000015262 0.000025922 -0.000034364 0.000000401 -0.000020594 0.000033801 -0.000003902 0.000008648 0.000024465 0.000024087 -0.000066698 0.000031297 0.000027199 0.000048474 -0.000049139 -0.000075850 0.000005574 -0.000008284 0.000003251 -0.000011923 -0.000028613 0.000018437 0.000002752 0.000001404 -0.000009161 -0.000033672 -0.000008610 0.000023681 0.000006938 0.000123303 0.000019176 0.000028832 0.000000104 0.000006350 -0.000025496 0.000021078 0.000001240 -0.000037180 -0.000095743 0.000040134 0.000066876 0.000027602 0.000067733 -0.000079417 -0.000023803 -0.000045417 0.000007223 0.000004611 0.000003006 -0.000011117 0.000001013 0.000004929 -0.000002200 0.000003920 -0.000003570 0.000000840 -0.000003661 -0.000002305 0.000003798 0.000003612 -0.000000217 -0.000004952 0.000004163 -0.000000979 -0.000007274 0.000002421 -0.000017997 0.000009994 0.000006328 -0.000009171 0.000001288 -0.000002178 0.000001604 0.000003055 -0.000004073 0.000000200 -0.000007251 -0.000003848 0.000014281 301.0606999999998 AuxInfo=1/0/N:14,13,17,16,12,11,9,8,7,10,18,19,15,20,1,2,6,3,4,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31ClClO1OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s8;s6;s9;s3s10;s11;s12s16;s1s15;s2s18;s4s5s19;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236202 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0606999999998 0 1 AuxInfo=1/0/N:14,13,17,16,12,11,9,8,7,10,18,19,15,20,1,2,6,3,4,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31ClClO1OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s8;s6;s9;s3s10;s11;s12s16;s1s15;s2s18;s4s5s19;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29412.inp" -scrdir="/scratch/" chk=000236202-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 000236202 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000127 0.000032 0.012698 0.004526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.226001e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.7073942875 238 548 238 80 80 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 0 301.0606999999998 AuxInfo=1/0/N:14,13,17,16,12,11,9,8,7,10,18,19,15,20,1,2,6,3,4,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31ClClO1OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s8;s6;s9;s3s10;s11;s12s16;s1s15;s2s18;s4s5s19;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.458303 0.000000 3.396423 3.556524 0.000000 4.650824 2.862788 5.478153 0.000000 3.003233 4.031793 5.171720 2.322084 0.000000 5.646950 5.513509 4.344852 7.811428 7.625457 0.000000 5.223183 5.241111 4.737747 7.203987 6.951352 1.412953 0.000000 3.909669 4.126014 3.806815 5.877718 5.526473 2.302462 1.433509 0.000000 4.829871 4.718683 3.002782 7.084183 6.881016 1.389671 2.292978 2.326636 0.000000 3.579207 3.706171 2.433286 5.791066 5.478032 2.286577 2.323764 1.466822 1.425301 0.000000 6.189892 6.223634 6.113889 7.956932 7.710903 2.543227 1.408896 2.502451 3.665390 3.682665 0.000000 3.767913 4.220905 4.665611 5.320579 4.852746 3.629938 2.446199 1.418598 3.734933 2.669690 2.878086 0.000000 7.048451 6.806964 5.539579 9.216477 9.091274 1.465935 2.534026 3.712015 2.554436 3.713645 3.100743 4.951296 0.000000 5.619530 5.384852 3.019992 7.886268 7.749134 2.527307 3.722602 3.801248 1.500009 2.645102 5.030958 5.188808 3.064752 0.000000 2.763952 3.070465 1.276895 4.945649 4.562312 3.680034 3.746421 2.634291 2.540136 1.452379 5.058103 3.392603 5.046692 3.188940 0.000000 6.070584 6.256451 6.650394 7.526356 7.214370 3.766074 2.406924 2.843643 4.660688 4.274005 1.410465 2.471163 4.498957 6.121769 5.458568 0.000000 4.988845 5.362981 6.036802 6.270459 5.854249 4.177032 2.780730 2.439104 4.681533 3.877604 2.461295 1.410399 5.248738 6.180475 4.773215 1.422131 0.000000 1.808351 2.714162 2.372200 3.706106 3.039728 4.831593 4.497398 3.116634 3.906922 2.565596 5.601063 3.208760 6.275575 4.711585 1.528394 5.619806 4.595645 0.000000 2.797809 1.824193 3.247913 2.394944 2.438631 5.664086 5.218944 3.841789 4.817852 3.498400 6.201642 3.658332 7.098542 5.621789 2.568352 6.057629 4.925540 1.365071 0.000000 3.265714 2.827103 4.580514 1.397340 1.254348 7.021564 6.418681 5.014711 6.250483 4.884812 7.242540 4.481455 8.471216 7.088831 3.971002 6.854042 5.563082 2.553377 1.485736 0.000000 7.199785 7.144453 6.904075 8.998998 8.801638 2.874799 2.193872 3.496916 4.193727 4.512045 1.094922 3.973008 2.879970 5.389246 5.940290 2.184937 3.457850 6.613513 7.235381 8.313853 0.000000 3.083102 3.793502 4.525909 4.408979 3.782892 4.497556 3.452193 2.195282 4.325598 3.033271 3.970124 1.092417 5.890550 5.674675 3.274853 3.452958 2.168002 2.606231 2.887963 3.495860 5.065016 0.000000 7.742170 6.967259 6.209581 9.428294 9.523708 2.121383 2.852559 4.118542 3.269038 4.304906 3.097244 5.232878 1.104876 3.820458 5.657949 4.465712 5.355766 6.812405 7.470550 8.818024 2.678549 6.216032 0.000000 7.386544 7.075015 5.442723 9.614245 9.522546 2.111738 3.428481 4.400836 2.676927 4.046159 4.169887 5.741470 1.099298 2.595450 5.203059 5.552501 6.201739 6.579843 7.437952 8.870558 3.976158 6.593775 1.789886 0.000000 7.334913 7.629458 6.200327 9.877541 9.544178 2.121890 2.859177 4.120851 3.263005 4.301575 3.109825 5.236166 1.104990 3.810501 5.655633 4.476679 5.362694 6.806675 7.726433 9.041837 2.695781 6.216798 1.795937 1.790041 0.000000 5.185446 4.987101 2.196563 7.393834 7.244031 3.412261 4.413805 4.148705 2.128234 2.762670 5.793577 5.431773 4.136840 1.099318 2.759432 6.744001 6.587476 4.259879 5.152218 6.591450 6.281519 5.715103 4.867079 3.691246 4.860747 0.000000 6.055030 6.410817 3.727863 8.801610 8.455005 2.873084 4.141270 4.391742 2.167130 3.359226 5.347903 5.776175 3.075046 1.107142 3.940615 6.510039 6.682456 5.430468 6.474372 7.907760 5.579741 6.313172 3.999855 2.437537 3.562102 1.789977 0.000000 6.549302 5.618821 3.746008 8.308566 8.444165 2.863566 4.135454 4.393137 2.167172 3.365352 5.339934 5.779950 3.058369 1.106987 3.948944 6.505571 6.683025 5.446355 6.178294 7.663696 5.567892 6.321204 3.560961 2.410923 3.973726 1.791193 1.787552 0.000000 7.024419 7.202726 7.745298 8.320717 8.024706 4.693571 3.406706 3.938699 5.692517 5.367073 2.172177 3.454846 5.217642 7.126778 6.548953 1.095255 2.182619 6.649824 7.022725 7.712867 2.514754 4.343284 5.059214 6.306478 5.071969 7.796539 7.466805 7.461105 0.000000 5.322320 5.801779 6.807587 6.228682 5.758724 5.271244 3.875919 3.430293 5.724813 4.811146 3.445045 2.167817 6.331724 7.217924 5.530824 2.178095 1.095269 5.084393 5.242580 5.597171 4.352824 2.483937 6.401600 7.294813 6.408004 7.560476 7.732325 7.734644 2.499325 0.000000 5.145529 3.857389 6.338134 0.995445 2.380346 8.702522 8.027129 6.685119 7.999050 6.670983 8.710639 5.998758 10.121181 8.823641 5.812346 8.168627 6.854935 4.476014 3.248127 1.953580 9.767469 5.022632 10.339225 10.547993 10.742187 8.316447 9.712020 9.279039 8.901785 6.675782 0.000000 C14H11Cl2NO3 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 0 301.0606999999998 AuxInfo=1/0/N:14,13,17,16,12,11,9,8,7,10,18,19,15,20,1,2,6,3,4,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31ClClO1OO1NC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s8;s6;s9;s3s10;s11;s12s16;s1s15;s2s18;s4s5s19;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4344439 0.1974035 0.1742490 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= 57067 LenC2= 9825 LenP2D= 30964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 231 231 231 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1739.01823330999 -1738.22234597203 0.795887337963 -1739.00086867409 -0.778522702054 -1739.32230669952 -0.321438025432 -1739.36577222786 -0.043465528343 -1739.40259099115 -0.036818763287 -1739.41155864239 -0.008967651239 -1739.41369559861 -0.002136956219 -1739.41397749584 -0.000281897229 -1739.41400029462 -0.000022798788 -1739.41400811439 -0.000007819762 -1739.41401014213 -0.000002027740 -1739.41405112929 -0.000040987166 -1739.41405094636 0.000000182929 -1739.41405128100 -0.000000334636 -1739.41405168148 -0.000000400477 -1739.41405181346 -0.000000131985 -1739.41405182372 -0.000000010257 -1739.41405182429 -0.000000000567 -1739.41405182428 0.000000000004 -1739.41405182430 -0.000000000022 -1739.41405182 21 1.732961629569e+03 -7.663893655966e+03 2.408810580286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294716. 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= 28441 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= 1.32D-14 1.04D-09 XBig12= 6.12D+02 1.61D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.32D-14 1.04D-09 XBig12= 2.20D+02 2.45D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 9.93D-01 1.58D-01. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 1.61D-03 3.44D-03. 77 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 4.14D-07 5.35D-05. 26 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 3.45D-11 8.77D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 8.70D-15 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.009 7.015 209.023 5.355 0.731 142.887 450.437 2.086 442.485 22.318 0.775 305.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2553.600S 2017-12-16T12:28:13.000+01:00 -100.72547 -100.71596 -18.81940 -18.77657 -18.75925 -14.07775 -10.05659 -10.00619 -9.99858 -9.99466 -9.97521 -9.96208 -9.95325 -9.92591 -9.92375 -9.92149 -9.91515 -9.91360 -9.91067 -9.91029 -9.20401 -9.19457 -7.03035 -7.02113 -7.01652 -7.01472 -7.00635 -7.00578 -1.02830 -0.95388 -0.94654 -0.93333 -0.82881 -0.79116 -0.78628 -0.75698 -0.71004 -0.69620 -0.68844 -0.66842 -0.64731 -0.63259 -0.58432 -0.56435 -0.55009 -0.52263 -0.49794 -0.47457 -0.46205 -0.45528 -0.44624 -0.43494 -0.42388 -0.42291 -0.41380 -0.40491 -0.40225 -0.39669 -0.39165 -0.38228 -0.37650 -0.36558 -0.36392 -0.35175 -0.34766 -0.34002 -0.33700 -0.32471 -0.31097 -0.30292 -0.30115 -0.28797 -0.28338 -0.28076 -0.25852 -0.23839 -0.23439 -0.21749 -0.21197 -0.20198 -0.10882 -0.10097 -0.06305 -0.05059 -0.02816 0.00830 0.01118 0.03387 0.04989 0.05899 0.06595 0.08328 0.09719 0.10893 0.11078 0.11618 0.12494 0.12959 0.13338 0.14023 0.14363 0.15860 0.16669 0.17020 0.17592 0.18905 0.20014 0.20651 0.20906 0.21203 0.21480 0.22493 0.23929 0.24860 0.25765 0.26220 0.26341 0.26965 0.28322 0.28910 0.30134 0.30862 0.31328 0.32533 0.32707 0.33285 0.33742 0.34680 0.35403 0.36190 0.36812 0.37049 0.37202 0.38944 0.39917 0.40150 0.40535 0.41121 0.41907 0.42316 0.42586 0.44234 0.45411 0.47069 0.48481 0.49152 0.49659 0.49700 0.50964 0.51484 0.51968 0.54735 0.55048 0.57657 0.58396 0.58829 0.59217 0.60595 0.62110 0.62911 0.65832 0.66018 0.67960 0.68414 0.69187 0.69811 0.71346 0.72454 0.73098 0.74584 0.76225 0.77739 0.79083 0.79988 0.82348 0.84178 0.85544 0.86296 0.86699 0.90256 0.92801 0.94422 0.94828 0.97121 0.98278 0.99719 1.00138 1.01134 1.02996 1.03772 1.05443 1.08833 1.10141 1.11131 1.11769 1.14811 1.16060 1.17419 1.18681 1.21182 1.24126 1.25172 1.27098 1.30987 1.35248 1.47021 1.49944 1.57426 1.69087 1.70822 5.87276 5.88477 5.89386 5.90180 5.91684 5.93713 8.81674 8.87829 22.26417 22.40693 22.48114 22.50497 22.52049 22.56515 22.58266 22.59028 22.63165 22.67025 22.67666 22.68522 22.75127 22.78941 31.50546 41.44802 41.52440 41.54830 217.70956 217.79747 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 N C C C C C C C C C C C C C C H H H H H H H H H H H 0.061199 0.013017 -0.215872 -0.404913 -0.215115 -0.204497 0.212798 0.178876 0.235919 0.132240 -0.363278 -0.321930 -0.661290 -0.810994 0.116401 -0.225283 -0.278619 -0.207451 -0.118153 0.185117 0.240061 0.250215 0.248881 0.260862 0.248932 0.320727 0.237893 0.237422 0.227713 0.228910 0.390212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O N C C C C C C C C C C C C C C 0.061199 0.013017 -0.215872 -0.014700 -0.215115 -0.204497 0.212798 0.178876 0.235919 0.132240 -0.123218 -0.071715 0.097386 -0.014952 0.116401 0.002431 -0.049708 -0.207451 -0.118153 0.185117 0.00000 -2.49611107e+00 5.57751446e-01 -6.13057616e-01 2.45009052e+02 7.01539719e+00 2.09023303e+02 5.35457195e+00 7.30680094e-01 1.42886626e+02 -6.3660 -4.4800 -0.0025 -0.0014 -0.0004 5.2824 17.2555 26.6400 37.1413 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 17.1708 26.6154 37.1275 43.4556 89.5522 95.8100 97.5983 121.5283 130.8732 139.5275 159.8176 178.6986 189.4371 229.0876 253.2550 267.1196 311.1938 318.9884 320.2403 330.1944 349.8195 397.8763 411.4831 435.5661 486.5701 512.6873 553.9445 573.3976 578.9417 598.0284 626.4444 638.7991 669.1740 706.2180 714.2941 727.9000 755.1520 759.4164 784.4347 805.0568 855.3324 898.5688 936.8010 946.2350 979.9466 986.1963 1022.2185 1029.2277 1044.8944 1071.2896 1087.7856 1119.9430 1135.8610 1157.2785 1169.8142 1217.0139 1267.3809 1311.6104 1318.8207 1361.3041 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0.5185 0.1943 0.2192 0.4332 0.6380 0.7551 1.5905 0.3279 0.7773 0.7992 0.9013 0.7624 0.7267 0.2939 1.2096 1.1246 1.6782 1.5457 2.0713 2.8542 0.4786 1.5831 1.9558 2.5251 0.6406 1.8952 0.7225 4.6654 0.7467 2.0487 1.5000 1.4272 0.9709 1.4842 2.0702 0.9764 1.1389 1.9861 0.9595 2.6632 2.2398 2.5820 2.1092 3.8625 1.5945 2.9655 4.8012 1.4230 3.3249 3.0094 1.3291 2.0848 1.4608 1.8388 9.1858 6.7369 10.1996 17.7545 14.0881 11.6410 5.4114 5.4618 5.9979 6.1163 6.2739 6.3335 6.2819 6.3595 6.4652 6.5353 7.7892 2.2213 0.4690 0.9126 0.8409 0.0243 0.0194 0.2434 0.1620 1.5508 3.5778 0.4774 2.7945 1.5589 1.9988 1.4271 2.1736 1.5832 1.0419 0.5931 1.0866 14.3139 1.7322 1.2967 3.9104 9.3750 78.5461 5.7184 34.8776 26.9103 106.6427 10.0403 11.5050 6.5043 6.9126 31.0522 11.8561 113.8717 20.6560 20.7571 66.6326 0.4568 4.5636 0.7291 4.3512 0.1654 14.0664 27.0723 10.7033 1.7300 428.0950 91.4477 0.4207 11.7730 27.3111 10.8656 36.0385 21.4270 92.3576 16.5697 9.4212 17.5886 170.5800 22.9980 84.5078 14.7071 0.7279 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