Gaussian 09 GINC-KIMIK2022 CBGUSER 000248608 EM64L-G09RevD.01 27-Jan-2018 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 342.40209999999985 0 1 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23229.inp" -scrdir="/scratch/" chk=000248608.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 000248608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 17 5 12 14 16 6 7 18 8 10 9 11 9 12 13 14 19 16 20 15 17 21 15 22 17 23 1.9662 1.7174 1.7209 1.7241 1.5098 1.5084 1.1141 1.4347 1.3824 1.4328 1.383 1.4695 1.3878 1.3882 1.4075 1.091 1.4063 1.0902 1.4076 1.4069 1.0896 1.3914 1.0927 1.3927 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 16 2 2 8 9 9 17 3 3 10 12 12 14 4 4 11 13 13 16 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 6 7 18 7 18 18 8 10 10 9 11 11 9 12 12 8 13 13 14 19 19 16 20 20 8 15 15 17 21 21 10 15 15 14 22 22 11 17 17 16 23 23 110.9863 111.3204 106.0776 103.3478 112.6093 112.636 109.9219 128.149 121.9267 110.2012 128.3297 121.4668 108.3777 118.602 133.0203 108.1368 120.1465 131.7168 117.3006 121.7295 120.9647 116.9926 121.8782 121.1246 121.4642 117.8691 120.6666 118.8892 121.6914 119.4193 118.4236 118.9241 122.6523 118.8512 120.2461 120.9025 118.2832 118.9959 122.7209 119.7834 119.811 120.4055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 7 18 18 1 1 6 6 18 18 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 19 19 7 7 20 20 2 2 8 8 9 9 21 21 3 3 10 10 4 4 11 11 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 19 14 19 8 13 8 13 16 20 16 20 7 13 7 13 2 15 2 15 17 21 17 21 3 15 3 15 4 17 4 17 14 22 14 22 16 23 16 23 12 22 12 22 13 23 13 23 -120.6028 59.9488 -1.1805 179.371 120.6429 -58.8055 120.347 -60.21 1.1551 -179.4019 -120.6504 58.7926 0.7992 -179.26 -179.7119 0.2289 179.1291 -1.6954 -0.2599 178.9156 -0.726 179.2791 179.7863 -0.2086 -179.0825 1.688 0.3046 -178.9248 -0.0465 179.9477 -179.9754 0.0187 179.8707 -0.0435 -0.2061 179.8797 -0.0089 179.9165 179.9976 -0.0771 -179.8763 0.1151 0.9416 -179.0671 179.8225 -0.2005 -0.9419 179.0351 179.9879 0.1354 -0.0948 -179.9474 0.1125 179.9758 -179.8146 0.0488 -179.9484 -0.0968 0.0603 179.9119 179.9698 0.1073 -0.0071 -179.8696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 7875 NPrTT= 38307 LenC2= 6868 LenP2D= 22321. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.07D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.01350 0.01539 0.01562 0.01689 0.01807 0.02055 0.02065 0.02092 0.02098 0.02101 0.02104 0.02138 0.02141 0.02170 0.02176 0.02197 0.02223 0.03687 0.07698 0.09484 0.13613 0.13982 0.14712 0.15998 0.16000 0.16003 0.16046 0.17218 0.22512 0.23525 0.23588 0.24308 0.24672 0.24958 0.25000 0.25012 0.25056 0.26301 0.28382 0.30358 0.30765 0.32187 0.33281 0.33694 0.34565 0.34687 0.34727 0.34894 0.34920 0.36027 0.36128 0.38825 0.41813 0.41995 0.43616 0.44409 0.46080 0.46113 0.46949 0.47996 0.48020 0.49652 RFO step: Lambda=-1.42697759D-07. 1 2 0.00051163 0.00000014 0.00000056 0.00000055 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 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 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 3.90635 3.44526 3.43393 3.44040 2.86070 2.85497 2.08065 2.70899 2.64891 2.70250 2.65168 2.79500 2.66070 2.66881 2.66689 2.06550 2.66653 2.06658 2.66790 2.67435 2.06354 2.66318 2.06477 2.66536 2.06665 1.94092 1.94825 1.76548 1.81407 1.99675 2.00335 1.90885 2.23534 2.13885 1.91839 2.24087 2.12376 1.89596 2.05197 2.33512 1.88751 2.08996 2.30556 2.04851 2.12177 2.11267 2.04739 2.12281 2.11275 2.11619 2.04487 2.12212 2.07981 2.11429 2.08908 2.07828 2.06829 2.13662 2.06831 2.10484 2.11004 2.07269 2.07389 2.13660 2.08885 2.10117 2.09317 -2.09756 1.06204 0.00101 -3.12258 2.19903 -0.92456 2.09280 -1.06789 -0.00081 3.12168 -2.19465 0.92785 -0.00085 -3.12686 3.12393 -0.00208 3.12384 -0.04081 0.00239 3.12093 0.00033 3.12510 -3.12367 0.00110 -3.12177 0.04280 -0.00128 -3.11989 0.00033 -3.12158 3.12278 0.00087 3.13726 -0.00015 0.01613 -3.12128 0.00098 -3.13712 3.12103 -0.01707 3.14002 -0.00052 0.02136 -3.11918 -3.13951 -0.00061 -0.02076 3.11814 -3.13567 0.00610 0.00191 -3.13951 -0.00280 3.13835 3.13535 -0.00668 3.14106 -0.00071 -0.00158 3.13984 3.14158 0.00042 0.00268 -3.13848 0.00008 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00010 0.00005 0.00006 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00006 -0.00004 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00080 -0.00015 -0.00010 -0.00008 0.00004 0.00008 -0.00012 -0.00015 -0.00006 -0.00005 -0.00006 0.00004 0.00019 0.00012 0.00017 0.00004 0.00011 0.00006 0.00005 0.00000 -0.00002 -0.00002 0.00008 0.00012 0.00006 -0.00011 -0.00018 -0.00045 0.00002 0.00031 0.00038 -0.00003 -0.00004 0.00007 -0.00005 -0.00003 0.00008 0.00005 0.00008 -0.00013 0.00001 -0.00016 0.00015 0.00010 0.00008 -0.00019 0.00021 0.00004 -0.00025 0.00024 0.00006 -0.00031 0.00004 0.00013 -0.00017 0.00010 0.00023 -0.00033 0.00039 -0.00032 -0.00007 0.00008 0.00027 -0.00035 0.00018 -0.00015 -0.00003 0.00074 0.00088 0.00048 0.00062 0.00118 0.00132 -0.00063 -0.00081 -0.00042 -0.00061 -0.00108 -0.00126 -0.00037 0.00001 -0.00050 -0.00012 0.00000 -0.00007 0.00016 0.00010 0.00021 -0.00003 0.00039 0.00015 0.00005 0.00008 -0.00016 -0.00013 0.00010 0.00038 -0.00037 -0.00008 -0.00009 0.00003 0.00041 0.00053 -0.00008 0.00011 -0.00039 -0.00021 -0.00006 -0.00012 0.00000 -0.00006 -0.00002 0.00011 -0.00005 0.00008 0.00012 0.00016 0.00001 0.00005 0.00003 0.00000 -0.00015 -0.00018 -0.00002 -0.00006 0.00004 0.00000 0.00008 0.00012 -0.00004 -0.00001 0.00021 -0.00010 -0.00002 -0.00005 -0.00004 -0.00008 0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 -0.00014 0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00005 -0.00005 -0.00001 -0.00004 0.00005 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00002 0.00008 -0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00015 -0.00012 -0.00008 -0.00005 -0.00003 0.00000 -0.00001 0.00018 -0.00007 0.00012 -0.00015 0.00003 0.00020 0.00002 0.00017 -0.00001 -0.00014 -0.00011 -0.00011 -0.00008 0.00019 0.00014 0.00002 -0.00003 -0.00009 0.00001 0.00011 0.00022 -0.00024 -0.00018 -0.00002 0.00004 0.00024 0.00005 0.00001 -0.00018 -0.00003 -0.00006 -0.00010 -0.00012 -0.00005 0.00019 -0.00008 0.00016 0.00016 -0.00014 0.00005 -0.00024 -0.00016 -0.00014 0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00002 0.00009 0.00008 -0.00015 -0.00016 -0.00021 -0.00016 0.00008 0.00013 0.00100 -0.00025 -0.00012 -0.00014 0.00000 -0.00001 -0.00011 -0.00018 -0.00005 0.00000 -0.00007 0.00000 0.00022 0.00010 0.00018 0.00004 0.00011 0.00007 0.00004 -0.00002 0.00001 0.00000 0.00010 0.00013 0.00006 -0.00008 -0.00015 -0.00059 0.00004 0.00036 0.00039 -0.00002 -0.00004 0.00007 -0.00007 -0.00007 0.00014 0.00005 0.00013 -0.00019 0.00000 -0.00020 0.00019 0.00006 0.00008 -0.00015 0.00016 0.00004 -0.00021 0.00022 0.00014 -0.00036 0.00004 0.00015 -0.00019 0.00010 0.00020 -0.00030 0.00040 -0.00033 -0.00007 0.00010 0.00025 -0.00035 0.00021 -0.00019 -0.00002 0.00059 0.00076 0.00039 0.00057 0.00115 0.00133 -0.00064 -0.00064 -0.00049 -0.00049 -0.00123 -0.00123 -0.00017 0.00004 -0.00033 -0.00012 -0.00014 -0.00018 0.00005 0.00002 0.00040 0.00011 0.00041 0.00011 -0.00004 0.00009 -0.00005 0.00009 -0.00015 0.00020 -0.00039 -0.00005 0.00015 0.00008 0.00042 0.00035 -0.00011 0.00005 -0.00049 -0.00033 -0.00011 0.00007 -0.00008 0.00010 0.00014 -0.00003 0.00001 -0.00016 -0.00003 0.00002 0.00003 0.00008 0.00003 -0.00005 -0.00012 -0.00020 0.00007 0.00002 -0.00011 -0.00016 -0.00013 -0.00005 0.00003 0.00012 3.90735 3.44500 3.43380 3.44026 2.86069 2.85496 2.08054 2.70880 2.64885 2.70250 2.65160 2.79500 2.66092 2.66891 2.66707 2.06554 2.66664 2.06665 2.66793 2.67433 2.06354 2.66318 2.06488 2.66549 2.06671 1.94084 1.94810 1.76490 1.81411 1.99712 2.00374 1.90882 2.23530 2.13892 1.91833 2.24080 2.12390 1.89601 2.05210 2.33493 1.88751 2.08976 2.30575 2.04857 2.12186 2.11252 2.04755 2.12286 2.11255 2.11641 2.04501 2.12175 2.07985 2.11444 2.08889 2.07838 2.06848 2.13632 2.06871 2.10451 2.10997 2.07279 2.07414 2.13625 2.08906 2.10098 2.09314 -2.09697 1.06280 0.00141 -3.12201 2.20018 -0.92324 2.09216 -1.06853 -0.00130 3.12119 -2.19588 0.92661 -0.00102 -3.12682 3.12359 -0.00220 3.12369 -0.04099 0.00245 3.12095 0.00074 3.12521 -3.12326 0.00121 -3.12181 0.04289 -0.00132 -3.11981 0.00018 -3.12138 3.12238 0.00082 3.13741 -0.00007 0.01655 -3.12094 0.00087 -3.13707 3.12054 -0.01740 3.13991 -0.00045 0.02128 -3.11908 -3.13938 -0.00064 -0.02075 3.11798 -3.13570 0.00611 0.00194 -3.13943 -0.00277 3.13830 3.13523 -0.00689 3.14112 -0.00069 -0.00169 3.13967 3.14145 0.00037 0.00271 -3.13836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000023 0.002525 0.000512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683056e-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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 17 5 12 14 16 6 7 18 8 10 9 11 9 12 13 14 19 16 20 15 17 21 15 22 17 23 2.0672 1.8232 1.8172 1.8206 1.5138 1.5108 1.101 1.4335 1.4017 1.4301 1.4032 1.4791 1.408 1.4123 1.4113 1.093 1.4111 1.0936 1.4118 1.4152 1.092 1.4093 1.0926 1.4104 1.0936 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 16 2 2 8 9 9 17 3 3 10 12 12 14 4 4 11 13 13 16 5 5 5 5 5 5 6 6 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= 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 = -0.0001|-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 1 1 7 7 18 18 1 1 6 6 18 18 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 19 19 7 7 20 20 2 2 8 8 9 9 21 21 3 3 10 10 4 4 11 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 19 14 19 8 13 8 13 16 20 16 20 7 13 7 13 2 15 2 15 17 21 17 21 3 15 3 15 4 17 4 17 14 22 14 22 16 23 16 23 12 22 12 22 13 23 13 -120.1813 60.8503 0.058 -178.9105 125.9949 -52.9735 119.9088 -61.1855 -0.0466 178.8592 -125.7439 53.1618 -0.0489 -179.1558 178.9878 -0.1191 178.9827 -2.3384 0.1371 178.816 0.019 179.0551 -178.9732 0.0629 -178.8642 2.4523 -0.0732 -178.7567 0.0187 -178.8534 178.922 0.0499 179.752 -0.0087 0.9244 -178.8363 0.0561 -179.7436 178.8217 -0.9781 179.9101 -0.0297 1.2238 -178.7159 -179.8809 -0.0351 -1.1894 178.6564 -179.6606 0.3492 0.1095 -179.8807 -0.1604 179.8144 179.6423 -0.383 179.9692 -0.0406 -0.0907 179.8994 179.999 0.0241 0.1533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.40209999999985 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452887 0.000000 5.899980 5.356073 0.000000 5.917439 7.313434 10.254906 0.000000 1.966153 5.114205 5.293701 5.294558 0.000000 2.876045 4.031016 3.962567 6.321941 1.509816 0.000000 2.880571 4.692801 6.323859 3.961500 1.508416 2.367786 0.000000 3.874977 2.713515 4.507810 5.936801 2.411202 1.434652 2.350082 0.000000 3.878014 3.309835 5.950106 4.493382 2.412609 2.355188 1.432751 1.469474 0.000000 3.459080 4.547194 2.692316 7.687193 2.601794 1.382450 3.725850 2.463149 3.674999 0.000000 3.471282 5.742217 7.689686 2.692157 2.602998 3.727192 1.383001 3.668694 2.456454 5.057483 0.000000 5.036158 1.717363 3.991240 7.087111 3.713245 2.426994 3.720052 1.387752 2.620651 2.830450 4.997053 0.000000 5.053226 3.311420 7.086920 4.002083 3.724302 3.721065 2.444933 2.607962 1.388218 4.995930 2.851943 3.340135 0.000000 4.732765 3.974327 1.720930 8.581298 3.835257 2.382682 4.691251 2.786911 4.232147 1.407508 6.071312 2.409872 5.372078 0.000000 5.407042 2.681518 2.685883 8.350176 4.288668 2.792898 4.718051 2.428927 3.857800 2.455709 6.074569 1.407568 4.726075 1.391437 0.000000 4.742359 5.696122 8.577253 1.724098 3.831175 4.684455 2.378173 4.215314 2.769352 6.063892 1.406260 5.369141 2.421878 6.888110 6.626137 0.000000 5.410187 4.676355 8.340747 2.690741 4.280641 4.704755 2.787460 3.833985 2.406984 6.060742 2.456533 4.720794 1.406880 6.619923 6.086817 1.392712 0.000000 2.513978 5.840445 5.574111 5.577297 1.114052 2.194070 2.193163 3.190776 3.192065 2.979430 2.981572 4.418385 4.431273 4.271949 4.870712 4.270073 4.865183 0.000000 3.333349 5.637842 2.847327 8.184166 2.900641 2.165163 4.274391 3.460334 4.518047 1.091021 5.497413 3.921327 5.885847 2.179813 3.440288 6.652525 6.833947 3.026115 0.000000 3.352263 6.764062 8.188796 2.847534 2.905859 4.279655 2.166531 4.514777 3.455271 5.501281 1.090227 5.886271 3.942005 6.662275 6.849025 2.179709 3.441421 3.032667 5.744630 0.000000 5.924341 2.636170 7.170756 4.852335 4.581046 4.274386 3.446061 2.943394 2.168794 5.405872 3.941391 3.210991 1.089604 5.506990 4.611187 3.404940 2.161597 5.306665 6.392181 5.031350 0.000000 6.455218 2.819850 2.842419 9.258668 5.380302 3.885546 5.749766 3.416986 4.778326 3.443932 7.085461 2.173632 5.475867 2.166048 1.092688 7.538597 6.872430 5.946751 4.339291 7.898602 5.174198 0.000000 6.456601 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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 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 -100.72918 -100.72189 -100.71624 -9.98470 -9.98350 -9.98169 -9.97464 -9.94744 -9.94566 -9.94154 -9.93935 -9.93932 -9.93509 -9.93204 -9.92965 -9.92741 -9.21053 -9.20309 -9.19743 -7.03578 -7.02845 -7.02271 -7.02245 -7.02177 -7.01499 -7.01428 -7.00940 -7.00868 -0.86847 -0.84717 -0.83682 -0.82708 -0.77879 -0.76869 -0.72895 -0.71241 -0.70180 -0.65934 -0.64921 -0.58956 -0.56873 -0.55182 -0.54072 -0.49745 -0.47805 -0.46647 -0.44263 -0.43104 -0.42958 -0.42474 -0.41219 -0.40684 -0.39824 -0.38463 -0.37055 -0.36534 -0.36053 -0.34694 -0.34081 -0.33411 -0.31753 -0.29772 -0.29419 -0.28469 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21496 0.77557 1.36803 1.15141 1.13398 0.55349 0.35174 0.33264 0.02704 0.02203 0.02160 0.74381 1.22404 0.97454 1.00927 1.09084 0.91854 1.80283 1.78432 1.80186 0.22661 0.22819 0.22747 0.93158 0.69605 0.91147 0.92272 0.54176 0.94621 0.74382 1.22404 0.97444 1.00971 1.08934 0.92360 1.78434 1.80232 1.80228 0.22815 0.22685 0.22752 0.69664 0.92363 0.91576 0.54358 0.91803 0.95784 0.74381 1.22405 0.97440 1.00980 1.08818 0.92377 1.78362 1.80313 1.80223 0.22823 0.22686 0.22757 0.68725 0.93321 0.91454 0.53147 0.93833 0.96020 1.17437 0.81392 0.70537 0.94763 0.90067 0.84701 0.85495 0.23859 0.12606 0.25623 1.17436 0.81370 0.75656 0.37680 0.92315 0.89221 0.78461 -0.13895 -0.18606 0.19954 1.17435 0.81370 0.75518 0.37956 0.92490 0.89208 0.78734 -0.13534 -0.17183 0.19788 1.17428 0.81369 0.75140 0.41594 0.91847 0.90970 0.80529 -0.08942 -0.21619 0.19134 1.17431 0.81372 0.75477 0.42941 0.90513 0.92585 0.79597 -0.09097 -0.15056 0.20626 1.17429 0.81395 0.74650 0.56390 0.91891 0.94476 0.78543 0.04129 0.18479 0.21131 1.17430 0.81394 0.74729 0.56515 0.92592 0.94033 0.78071 0.04149 0.16238 0.21104 1.17431 0.81381 0.74028 0.72101 0.95822 0.80905 0.84704 0.09040 -0.05781 0.25151 1.17434 0.81399 0.75197 0.54871 0.91956 0.95530 0.75946 0.05654 0.16906 0.23001 1.17436 0.81396 0.75438 0.60733 0.81017 0.95139 0.83874 -0.05132 0.00409 0.24891 1.17432 0.81401 0.74926 0.50654 0.91927 0.92174 0.79542 0.08030 0.07047 0.20807 1.17437 0.81395 0.75488 0.60930 0.79886 0.96125 0.83697 -0.05389 0.01900 0.24877 1.17435 0.81405 0.75262 0.51431 0.93481 0.91838 0.77489 0.06829 0.04801 0.22110 0.50064 0.17610 0.51091 0.20713 0.51179 0.20809 0.51322 0.21419 0.50797 0.21493 0.51281 0.22805 0.2320 -0.7048 1.2065 1.4165 -133.2302 -122.6760 -129.1278 1.0577 -0.0691 4.3703 -4.8855 5.6686 -0.7831 1.0577 -0.0691 4.3703 0.1990 -55.7518 27.7697 -13.5116 -32.6740 5.7498 -4.5448 -8.5316 13.5293 -1.6804 -6692.4495 -2373.1536 -273.5007 21.6474 -2.7600 81.8388 67.9379 -1.5490 52.8837 -1392.5224 -1153.9312 -433.9357 35.7484 3.7539 11.9600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.40209999999985 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.630929 0.000000 6.066313 5.530947 0.000000 6.085691 7.514519 10.516517 0.000000 2.067151 5.217263 5.411972 5.412426 0.000000 2.971311 4.136318 4.081935 6.459374 1.513816 0.000000 2.976164 4.796741 6.459002 4.082981 1.510783 2.382414 0.000000 3.956603 2.823037 4.639201 6.074653 2.405427 1.433533 2.355913 0.000000 3.961518 3.412891 6.090657 4.622382 2.408238 2.365864 1.430101 1.479053 0.000000 3.554153 4.662294 2.790387 7.840509 2.621789 1.401741 3.758002 2.486369 3.707909 0.000000 3.570759 5.858247 7.842414 2.788801 2.623856 3.760943 1.403208 3.696245 2.474286 5.106889 0.000000 5.124325 1.823152 4.093349 7.252018 3.722318 2.430167 3.747662 1.407981 2.655627 2.840078 5.047959 0.000000 5.152282 3.402377 7.252193 4.112428 3.741983 3.755814 2.458426 2.642509 1.412273 5.053631 2.867965 3.400391 0.000000 4.825036 4.085280 1.817155 8.748350 3.857761 2.403223 4.729775 2.822152 4.276131 1.411258 6.128982 2.424526 5.442086 0.000000 5.504727 2.768952 2.780721 8.520500 4.311740 2.811782 4.755957 2.461301 3.899905 2.471899 6.133758 1.411790 4.791373 1.409296 0.000000 4.841198 5.811709 8.745626 1.820580 3.856927 4.727321 2.403492 4.256760 2.801884 6.124752 1.411065 5.437607 2.443162 6.960624 6.700115 0.000000 5.514385 4.770384 8.512191 2.789259 4.307361 4.747450 2.811486 3.874684 2.438298 6.124463 2.472726 4.787916 1.415207 6.695215 6.159071 1.410448 0.000000 2.523094 5.993619 5.678880 5.688207 1.101031 2.209365 2.211177 3.225240 3.229000 2.986220 2.996263 4.466152 4.490263 4.297489 4.919020 4.304900 4.921411 0.000000 3.415118 5.754964 2.931549 8.324575 2.919487 2.182604 4.301315 3.480478 4.545528 1.093016 5.539044 3.932943 5.938297 2.185733 3.460548 6.704423 6.891223 3.007609 0.000000 3.438512 6.882889 8.330826 2.926333 2.926257 4.309444 2.185030 4.538801 3.472003 5.543652 1.093587 5.932600 3.961367 6.712224 6.903263 2.186083 3.462028 3.023919 5.778710 0.000000 6.018649 2.703023 7.330270 4.963238 4.594676 4.302870 3.457399 2.973049 2.186763 5.458582 3.959867 3.268045 1.091978 5.573987 4.672306 3.431165 2.174017 5.368237 6.441198 5.053235 0.000000 6.549606 2.882024 2.913121 9.430758 5.403210 3.904394 5.787557 3.449431 4.821417 3.459535 7.145011 2.181142 5.542554 2.182049 1.092632 7.614335 6.946392 5.997299 4.360101 7.953271 5.239212 0.000000 6.559182 5.211820 9.430755 2.906834 5.400381 5.784166 3.904894 4.804480 3.434448 7.141772 3.454424 5.553302 2.182813 7.617847 6.956614 2.173614 1.093626 5.999963 7.946060 4.352913 2.509394 7.651889 0.000000 0.3549572 0.1733719 0.1208305 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= 190 190 190 190 191 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7875 NPrTT= 38307 LenC2= 6832 LenP2D= 22103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.34D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1891.34200337834 -1891.38875370611 -0.046750327774 -1891.57304060259 -0.184286896484 -1891.55434349697 0.018697105623 -1891.60099780860 -0.046654311631 -1891.61001423765 -0.009016429045 -1891.61015930455 -0.000145066904 -1891.61017725943 -0.000017954875 -1891.61017888970 -0.000001630276 -1891.61017903429 -0.000000144591 -1891.61017904570 -0.000000011408 -1891.61017904764 -0.000000001944 -1891.61017904802 -0.000000000371 -1891.61017904809 -0.000000000074 -1891.61017904811 -0.000000000023 -1891.61017905 15 1.877292053196e+03 -7.219149107737e+03 2.071662086119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387135. IVT= 149627 IEndB= 149627 NGot= 939524096 MDV= 707636314 LenX= 707636314 LenY= 707593024 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.12953450e-02 -2.77297353e-01 4.74686159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000849737 0.019868648 -0.014979607 -0.009705414 -0.047526447 -0.006405508 0.045220544 0.011391684 0.001292376 -0.045579373 0.007127362 0.000986446 0.000087072 -0.010796206 0.018678347 -0.006987660 -0.007772462 0.000870876 0.009575765 -0.005918317 0.000833126 -0.008976790 0.015948664 0.001894420 0.010043310 0.013653624 0.001597696 0.003476951 0.004543730 0.001644826 -0.003120892 0.002644761 0.001430487 0.015966831 0.027116109 0.003729718 -0.006684212 -0.013934792 -0.001907429 -0.024683407 0.000150505 0.000095485 -0.000963196 -0.008228838 -0.001147681 0.022028695 0.002186700 0.000348107 0.002486665 -0.011220808 -0.001565862 0.000310309 -0.000928735 -0.007286339 0.000990641 0.001369656 -0.000003592 -0.001390484 0.002018414 0.000048569 0.000464270 -0.000947514 0.000008113 0.000393462 -0.000121842 -0.000024738 -0.002103351 -0.000623895 -0.000137835 0.047526447 0.012811079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1891.62754705102 -1891.62756262800 -0.000015576987 -1891.62756235636 0.000000271646 -1891.62756279418 -0.000000437818 -1891.62756280696 -0.000000012789 -1891.62756281636 -0.000000009393 -1891.62756281645 -0.000000000094 -1891.62756281649 -0.000000000044 -1891.62756281654 -0.000000000045 -1891.62756282 9 1.876333955446e+03 -7.163474101897e+03 2.044298060089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387135. IVT= 149627 IEndB= 149627 NGot= 939524096 MDV= 707636314 LenX= 707636314 LenY= 707593024 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= 21528 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 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 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-0.64557 -0.26179 -0.25501 0.02588 1.06720 -0.31545 0.29553 -0.51315 -0.20739 -0.05278 -0.00249 0.36773 0.58471 -0.06704 -0.02907 -0.54180 0.20695 -0.06877 -1.30801 -0.17054 -0.23663 -1.73832 0.33285 -1.43596 -1.10689 -1.77343 1.13250 -0.01882 0.26713 -0.01279 -0.04432 0.01573 0.32246 0.48317 0.18155 -0.97676 0.97983 0.39898 0.80837 0.11704 0.05277 -0.49530 -0.44586 -0.60228 -1.02810 -0.24768 -0.11358 0.22160 -0.03573 2.44545 -0.42756 0.46866 0.40113 -0.98719 0.05852 -2.25498 2.21692 -0.37815 -0.60391 0.77309 0.13238 2.94647 0.00241 -0.00405 -0.00159 0.00094 0.01637 0.05060 -0.07873 -0.02405 0.03738 0.24876 -0.12631 -0.23790 0.01675 -0.07857 -0.02615 -0.05213 -0.09424 -0.01752 0.13468 -0.00707 0.06825 0.02214 -0.07083 -0.01210 -0.01907 -0.06954 -0.02563 -0.04710 0.00135 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21703 0.77238 1.36170 1.13760 1.13694 0.56415 0.37136 0.35929 0.02836 0.02172 0.02265 0.74384 1.22401 0.97489 1.00964 1.09174 0.92568 1.80251 1.78285 1.80201 0.22700 0.22888 0.22777 0.92321 0.66979 0.90953 0.94287 0.58332 0.96423 0.74384 1.22401 0.97478 1.01002 1.09135 0.92679 1.78284 1.80208 1.80245 0.22878 0.22720 0.22777 0.67084 0.91661 0.91479 0.57818 0.93688 0.97293 0.74384 1.22401 0.97471 1.01014 1.08990 0.92705 1.78219 1.80288 1.80238 0.22886 0.22720 0.22783 0.66213 0.92608 0.91330 0.56877 0.95563 0.97555 1.17446 0.81391 0.71278 0.91969 0.89336 0.84152 0.82952 0.24397 0.14188 0.25731 1.17437 0.81374 0.75477 0.40977 0.91567 0.88821 0.78790 -0.11766 -0.18997 0.20225 1.17436 0.81374 0.75348 0.41006 0.91671 0.89069 0.78977 -0.12168 -0.17870 0.19941 1.17431 0.81372 0.75189 0.43766 0.91434 0.90433 0.79890 -0.10159 -0.23671 0.19573 1.17434 0.81375 0.75376 0.45114 0.89692 0.92249 0.79118 -0.09574 -0.14959 0.20713 1.17432 0.81397 0.74849 0.57059 0.90835 0.94763 0.77760 0.04222 0.17786 0.21102 1.17433 0.81396 0.74882 0.57465 0.91474 0.94197 0.77379 0.04168 0.15721 0.21278 1.17446 0.81382 0.73655 0.76728 0.94215 0.76288 0.83566 0.06836 -0.04542 0.24723 1.17437 0.81401 0.75277 0.55824 0.90962 0.95023 0.75527 0.05901 0.17215 0.23035 1.17449 0.81398 0.74991 0.64924 0.77200 0.93429 0.82940 -0.04056 -0.02250 0.24689 1.17435 0.81403 0.75217 0.51871 0.91912 0.91801 0.78656 0.07846 0.06705 0.20986 1.17450 0.81397 0.75094 0.64908 0.75827 0.94741 0.82564 -0.04018 -0.01177 0.24632 1.17439 0.81407 0.75451 0.52659 0.93020 0.91463 0.76713 0.06131 0.04791 0.22285 0.50530 0.16553 0.50877 0.20700 0.50932 0.21002 0.51115 0.21425 0.50618 0.21050 0.51062 0.22840 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 Br Cl Cl Cl C C C C C C C C C C C C C H H H H H H 0.006812 -0.033764 -0.032127 -0.042446 -0.828404 0.360951 0.352162 0.347402 0.234621 -0.372052 -0.353934 -0.302964 -0.376009 -0.107117 -0.238338 -0.114173 -0.213588 0.329176 0.284230 0.280658 0.274598 0.283324 0.260981 0.00000 9.66717663e-02 -2.97021773e-01 5.37167865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2457 -0.7550 1.3653 1.5794 -135.6868 -123.9669 -130.1911 1.5467 0.0123 4.9041 -5.7385 5.9813 -0.2428 1.5467 0.0123 4.9041 2.4097 -55.5981 28.6978 -15.5298 -35.4898 4.8801 -4.9326 -8.8856 15.6945 -2.0516 -7044.9602 -2484.9105 -299.3527 21.6368 -0.7278 90.3846 76.7492 -0.1795 56.8398 -1452.2677 -1210.4895 -456.7991 38.8927 4.8694 13.1052 0 -1891.6275628 5.982E-9 5.325E-5 -4.2664359,4.4469673,-0.1805314,1.1499446,0.0091143,3.6460647 C01 [X(C13H6Br1Cl3)] 0.0966718 -0.2970218 0.5371679 @ -0.000009234 0.000073031 -0.000044090 0.000015402 0.000026422 0.000000498 0.000005559 0.000009112 -0.000008758 -0.000000735 0.000003914 0.000005119 0.000002566 -0.000066453 0.000087942 0.000008685 -0.000071532 -0.000019224 -0.000056173 -0.000028412 -0.000002828 -0.000008324 0.000188920 0.000021292 0.000073249 0.000008099 -0.000009875 -0.000091136 0.000009504 0.000005916 0.000096785 -0.000016476 0.000012365 0.000028890 -0.000200249 -0.000025629 -0.000041087 -0.000024618 -0.000007554 0.000119215 -0.000026260 0.000002129 -0.000078995 0.000108269 0.000011736 -0.000129920 0.000018983 0.000016114 0.000080649 -0.000002767 0.000009713 -0.000000563 0.000018899 -0.000041665 0.000012543 0.000010595 -0.000006383 -0.000019762 0.000010714 0.000000538 -0.000015508 -0.000005672 0.000003707 0.000010904 -0.000024378 -0.000010952 -0.000003009 -0.000019647 -0.000000112 342.40209999999985 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000248608 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H6BrCl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.40209999999985 0 1 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3592.inp" -scrdir="/scratch/" chk=000248608-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 000248608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000233 0.000064 0.024669 0.006855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.057190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.2144583694 207 463 207 71 71 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 23 23 23 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 0 342.40209999999985 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.630929 0.000000 6.066313 5.530948 0.000000 6.085691 7.514519 10.516517 0.000000 2.067152 5.217263 5.411972 5.412426 0.000000 2.971311 4.136318 4.081935 6.459374 1.513816 0.000000 2.976165 4.796741 6.459002 4.082982 1.510782 2.382414 0.000000 3.956603 2.823038 4.639200 6.074654 2.405427 1.433533 2.355913 0.000000 3.961518 3.412892 6.090658 4.622382 2.408238 2.365864 1.430101 1.479053 0.000000 3.554153 4.662295 2.790387 7.840510 2.621789 1.401741 3.758003 2.486369 3.707910 0.000000 3.570759 5.858248 7.842414 2.788801 2.623856 3.760944 1.403209 3.696246 2.474287 5.106890 0.000000 5.124325 1.823152 4.093349 7.252019 3.722318 2.430167 3.747662 1.407981 2.655627 2.840079 5.047960 0.000000 5.152283 3.402377 7.252194 4.112428 3.741983 3.755815 2.458426 2.642510 1.412273 5.053632 2.867965 3.400392 0.000000 4.825035 4.085280 1.817156 8.748349 3.857760 2.403222 4.729774 2.822151 4.276131 1.411257 6.128982 2.424526 5.442086 0.000000 5.504726 2.768953 2.780721 8.520500 4.311740 2.811782 4.755956 2.461300 3.899905 2.471899 6.133758 1.411790 4.791374 1.409295 0.000000 4.841198 5.811709 8.745626 1.820580 3.856927 4.727321 2.403492 4.256761 2.801885 6.124753 1.411065 5.437608 2.443162 6.960624 6.700115 0.000000 5.514386 4.770385 8.512192 2.789259 4.307361 4.747450 2.811487 3.874685 2.438298 6.124464 2.472727 4.787917 1.415207 6.695215 6.159072 1.410448 0.000000 2.523094 5.993619 5.678880 5.688207 1.101031 2.209365 2.211177 3.225240 3.229000 2.986220 2.996263 4.466152 4.490263 4.297489 4.919020 4.304901 4.921411 0.000000 3.415118 5.754965 2.931549 8.324574 2.919487 2.182604 4.301315 3.480478 4.545528 1.093016 5.539043 3.932943 5.938297 2.185734 3.460548 6.704423 6.891223 3.007608 0.000000 3.438513 6.882889 8.330826 2.926333 2.926257 4.309445 2.185031 4.538801 3.472003 5.543653 1.093587 5.932601 3.961368 6.712224 6.903263 2.186084 3.462028 3.023919 5.778710 0.000000 6.018649 2.703023 7.330270 4.963238 4.594676 4.302869 3.457398 2.973049 2.186762 5.458582 3.959868 3.268045 1.091978 5.573986 4.672307 3.431164 2.174017 5.368236 6.441198 5.053236 0.000000 6.549605 2.882024 2.913121 9.430757 5.403209 3.904393 5.787557 3.449430 4.821416 3.459535 7.145011 2.181141 5.542554 2.182048 1.092631 7.614335 6.946392 5.997298 4.360101 7.953271 5.239211 0.000000 6.559182 5.211820 9.430755 2.906834 5.400380 5.784165 3.904894 4.804480 3.434448 7.141772 3.454424 5.553302 2.182812 7.617846 6.956614 2.173613 1.093626 5.999962 7.946059 4.352913 2.509394 7.651888 0.000000 C13H6BrCl3 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 0 342.40209999999985 AuxInfo=1/0/N:17,13,11,10,15,16,14,9,7,6,12,8,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s7;s2s8;s9;s3s10;s12s14;s4s11;s13s16;s5;s10;s11;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3549572 0.1733719 0.1208304 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= 7875 NPrTT= 38307 LenC2= 6832 LenP2D= 22103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.34D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1891.39335500047 -1891.42192904646 -0.028574045986 -1891.59175811332 -0.169829066858 -1891.57300590415 0.018752209166 -1891.61393219734 -0.040926293192 -1891.62740005208 -0.013467854734 -1891.62757908136 -0.000179029282 -1891.62759408628 -0.000015004923 -1891.62759688564 -0.000002799355 -1891.62759712324 -0.000000237597 -1891.62759713682 -0.000000013586 -1891.62759714160 -0.000000004778 -1891.62759714193 -0.000000000329 -1891.62759714199 -0.000000000058 -1891.62759714198 0.000000000006 -1891.62759714 15 1.876333802860e+03 -7.163473680935e+03 2.044297822563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387467. IVT= 149959 IEndB= 149959 NGot= 939524096 MDV= 707635982 LenX= 707635982 LenY= 707592692 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236244808. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 1.34D-14 1.39D-09 XBig12= 7.78D+02 1.89D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.34D-14 1.39D-09 XBig12= 9.20D+01 1.72D+00. 69 vectors produced by pass 2 Test12= 1.34D-14 1.39D-09 XBig12= 1.00D+00 1.69D-01. 69 vectors produced by pass 3 Test12= 1.34D-14 1.39D-09 XBig12= 1.88D-03 4.34D-03. 66 vectors produced by pass 4 Test12= 1.34D-14 1.39D-09 XBig12= 5.67D-07 8.24D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.39D-09 XBig12= 9.43D-11 9.38D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.39D-09 XBig12= 2.43D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 363 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.866 -9.678 208.463 -1.195 9.778 82.992 556.003 -19.309 435.707 -2.333 35.386 140.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.700S 2018-01-27T08:22:39.000+01:00 -100.72853 -100.72287 -100.71630 -9.99860 -9.99482 -9.99220 -9.98655 -9.95874 -9.95812 -9.95130 -9.95082 -9.95003 -9.94674 -9.94210 -9.94006 -9.93756 -9.20751 -9.20184 -9.19530 -7.03330 -7.02777 -7.02111 -7.01952 -7.01918 -7.01382 -7.01337 -7.00736 -7.00689 -0.86123 -0.83366 -0.81251 -0.80985 -0.77217 -0.75890 -0.73081 -0.71349 -0.70589 -0.66698 -0.65363 -0.59512 -0.57076 -0.55485 -0.54453 -0.50062 -0.47868 -0.46373 -0.44125 -0.43197 -0.42866 -0.42236 -0.41141 -0.40915 -0.39884 -0.37777 -0.36738 -0.36435 -0.35987 -0.34435 -0.33743 -0.33632 -0.31255 -0.29601 -0.29374 -0.28625 -0.28123 -0.26742 -0.26121 -0.25663 -0.25196 -0.24756 -0.22003 -0.12061 -0.09160 -0.06604 -0.05367 -0.03791 -0.03332 -0.02794 -0.01409 0.02805 0.03931 0.04460 0.06934 0.08984 0.10047 0.10708 0.11384 0.12249 0.12572 0.13321 0.14231 0.16521 0.17168 0.17514 0.18284 0.21190 0.21739 0.23069 0.23971 0.24879 0.24978 0.26329 0.27197 0.29068 0.29732 0.30384 0.30890 0.31198 0.31532 0.32622 0.33300 0.33675 0.35128 0.35647 0.36051 0.36404 0.36726 0.37501 0.38210 0.38688 0.39226 0.39898 0.40995 0.41337 0.41624 0.43702 0.44620 0.44852 0.47252 0.47355 0.49043 0.49716 0.50493 0.51661 0.51978 0.52603 0.54376 0.55897 0.56077 0.58734 0.60337 0.61357 0.62138 0.63509 0.65957 0.67413 0.68583 0.68906 0.69253 0.70866 0.74195 0.76430 0.76772 0.77397 0.79254 0.81364 0.84692 0.88629 0.90576 0.92856 0.94886 0.96874 0.97603 0.99047 1.00359 1.01791 1.08870 1.10711 1.13308 1.16267 1.16970 1.18774 1.24062 1.24761 1.30401 1.32974 1.36612 1.40883 5.85149 5.86014 5.86316 5.88537 5.88935 5.89255 5.89462 5.89762 5.93676 6.51222 8.78017 8.81702 8.86183 22.21985 22.40191 22.47295 22.53465 22.54820 22.59092 22.60991 22.63947 22.67427 22.69322 22.70436 22.76244 22.78206 217.67254 217.72125 217.77607 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 Br Cl Cl Cl C C C C C C C C C C C C C H H H H H H 0.006867 -0.033705 -0.032137 -0.042454 -0.828502 0.360897 0.352135 0.347368 0.234731 -0.372033 -0.353933 -0.303011 -0.376091 -0.107035 -0.238452 -0.114133 -0.213605 0.329211 0.284244 0.280671 0.274631 0.283352 0.260984 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 Br Cl Cl Cl C C C C C C C C C C C C C 0.006867 -0.033705 -0.032137 -0.042454 -0.499291 0.360897 0.352135 0.347368 0.234731 -0.087789 -0.073263 -0.303011 -0.101460 -0.107035 0.044900 -0.114133 0.047379 0.00000 1.12899628e-01 3.52380570e-01 -4.99094326e-01 3.04865548e+02 -9.67779056e+00 2.08462875e+02 -1.19465318e+00 9.77807436e+00 8.29919122e+01 -3.1812 0.0022 0.0027 0.0029 3.4698 3.8449 29.9506 60.4733 75.5738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9474 60.4722 75.5735 85.1493 112.7441 147.9966 171.7802 191.4164 213.2359 234.5735 242.4425 260.1319 362.5479 375.0099 379.8279 404.4781 433.9032 465.2243 523.8879 557.3226 564.2150 565.1963 582.8216 642.3571 679.4601 699.5929 746.8179 765.7164 790.8015 835.2448 867.1559 870.0283 888.4814 899.3285 917.4315 964.5145 991.4802 1068.3384 1084.1410 1115.8749 1126.3796 1157.8155 1167.8006 1194.3006 1221.0375 1249.8162 1278.7254 1352.8758 1366.2867 1418.0365 1422.7076 1427.7658 1475.0969 1564.8339 1582.5084 1605.5127 1609.1574 3080.7016 3165.7260 3166.6601 3174.4009 3183.9717 3188.1083 27.1465 17.7159 23.3179 6.2813 15.5833 10.3790 20.3642 5.8905 6.5803 9.0496 8.6075 14.2618 7.9594 6.5780 8.1297 8.8877 3.9537 4.6339 5.0649 7.4914 4.7521 4.5664 5.4144 4.8369 7.4649 7.8819 4.2975 4.2938 7.9818 1.4811 1.4339 3.5771 1.5499 1.6501 4.9999 1.3687 7.0345 2.0143 1.7724 2.1045 1.1509 2.6797 1.4010 2.0876 2.0211 2.0597 1.6324 3.8557 8.0299 3.8686 4.2229 2.9500 5.1704 8.6307 8.1054 8.7180 7.9762 1.0872 1.0935 1.0899 1.0935 1.0934 1.0964 0.0143 0.0382 0.0785 0.0268 0.1167 0.1339 0.3541 0.1272 0.1763 0.2934 0.2981 0.5686 0.6164 0.5450 0.6910 0.8567 0.4386 0.5909 0.8190 1.3710 0.8913 0.8595 1.0836 1.1759 2.0305 2.2729 1.4122 1.4833 2.9409 0.6088 0.6353 1.5953 0.7209 0.7863 2.4795 0.7502 4.0743 1.3546 1.2274 1.5439 0.8603 2.1165 1.1257 1.7544 1.7754 1.8956 1.5726 4.1579 8.8317 4.5833 5.0361 3.5432 6.6286 12.4518 11.9595 13.2401 12.1687 6.0793 6.4567 6.4396 6.4923 6.5309 6.5656 0.0143 0.1845 0.3299 0.2869 0.2419 0.0904 0.4692 0.3514 2.7507 0.7390 1.0529 2.1737 1.8886 5.0631 14.6541 14.6422 2.3690 33.1197 5.6258 5.7475 2.2928 0.4565 6.4859 11.4762 10.5273 48.2944 39.0273 7.4230 36.2388 37.2243 22.4693 22.7630 1.7632 18.5893 31.7372 0.5050 10.7383 24.5560 22.7121 10.3317 20.4240 37.2358 40.2656 12.7758 12.3116 9.7445 1.4033 6.9264 3.4953 113.7060 9.9389 82.8745 5.7736 48.0702 11.7207 5.9850 26.9120 1.9359 0.1320 1.0645 0.1505 0.9597 2.0556 35 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.03 0.09 0.25 -0.01 -0.15 0.38 -0.01 0.07 -0.47 0.00 0.05 -0.39 -0.01 -0.05 0.04 -0.01 -0.04 -0.02 -0.01 -0.04 0.00 -0.01 -0.07 0.10 -0.01 -0.07 0.10 -0.01 0.00 -0.16 0.00 -0.01 -0.12 -0.01 -0.08 0.13 -0.01 -0.07 0.10 -0.01 0.00 -0.19 -0.01 -0.04 -0.02 0.00 0.00 -0.15 -0.01 -0.04 -0.03 -0.03 -0.16 0.10 -0.01 0.03 -0.27 0.00 0.01 -0.21 -0.02 -0.09 0.17 -0.01 -0.05 -0.02 -0.01 -0.03 -0.06 0.05 0.23 0.05 0.01 -0.12 0.22 -0.02 -0.15 0.15 -0.03 -0.16 0.24 -0.01 0.02 -0.24 -0.01 0.02 -0.29 -0.01 0.02 -0.27 -0.01 0.01 -0.23 -0.01 0.02 -0.26 -0.02 -0.01 -0.22 -0.01 -0.02 -0.17 0.00 -0.05 -0.04 -0.02 0.00 -0.21 -0.01 -0.06 -0.05 0.00 -0.09 0.05 -0.02 -0.06 -0.06 -0.03 -0.04 -0.11 -0.04 -0.13 -0.16 -0.03 0.00 -0.25 0.00 -0.03 -0.13 -0.03 0.00 -0.22 0.00 -0.14 0.22 -0.03 -0.06 -0.04 0.40 -0.07 -0.01 -0.06 -0.02 0.03 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