Gaussian 09 GINC-KIMIK2023 CBGUSER 000150506 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.0606999999998 0 1 AuxInfo=1/0/N:20,18,9,10,11,12,15,17,16,19,7,8,14,13,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s3;s7;s7;s8s9;s8s10;s3;s1s13;s13;s5s6;s14;s15;s2s17s18;s16;s9;s10;s11;s12;s15;s17;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18529.inp" -scrdir="/scratch/" chk=000150506.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150506 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 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 20 20 20 14 19 8 13 6 31 16 7 16 9 10 11 12 11 21 12 22 23 24 14 15 17 18 25 20 19 26 19 27 28 29 30 1.7252 1.7209 1.3609 1.3849 1.4225 0.9727 1.2311 1.395 1.4028 1.395 1.3948 1.3949 1.395 1.3948 1.0848 1.3948 1.0869 1.0866 1.0865 1.3837 1.3845 1.395 1.3949 1.0862 1.5137 1.3948 1.0881 1.3949 1.087 1.0935 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 4 4 7 6 6 9 3 3 11 7 7 11 7 7 12 8 8 9 8 8 10 3 3 14 1 1 13 13 13 18 5 5 6 14 14 19 15 15 19 2 2 17 16 16 16 28 28 29 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 31 7 16 16 9 10 10 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 14 15 15 13 17 17 18 25 25 6 20 20 19 26 26 19 27 27 17 18 18 28 29 30 29 30 30 117.6938 99.9492 123.2003 113.6027 123.197 120.0187 119.9893 119.9921 120.0057 120.0043 119.99 120.0066 122.9738 116.9014 120.0036 121.0565 118.9394 120.0027 121.5804 118.389 120.005 120.3086 119.6863 120.5019 117.9366 121.5615 121.7384 119.0405 119.2211 119.2134 121.6146 119.1681 125.4167 118.6694 115.9137 120.0061 120.0686 119.9254 119.9997 119.1946 120.8055 120.0376 119.9642 119.9982 110.128 110.0767 109.5977 110.1204 108.4222 108.4565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 31 31 4 4 16 16 4 4 7 7 6 6 10 10 6 6 9 9 3 3 12 12 3 3 11 11 7 7 21 21 7 7 22 22 3 3 15 15 3 3 14 14 1 1 13 13 13 13 25 25 5 5 5 6 6 6 14 14 26 26 15 15 27 27 3 3 3 3 4 4 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 8 8 13 13 6 6 7 7 7 7 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 11 12 14 15 7 16 9 10 9 10 5 20 5 20 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 1 17 1 17 18 25 18 25 19 26 19 26 19 27 19 27 28 29 30 28 29 30 2 18 2 18 2 17 2 17 -45.0103 135.0383 120.0029 -60.0016 82.0823 -97.9109 -149.9963 30.0481 29.9962 -149.9593 179.8466 -0.0065 -0.1466 -179.9997 -179.9377 4.1395 0.0179 -175.905 179.9476 0.2344 -0.0079 -179.7212 -179.965 -1.9209 -0.0135 178.0306 179.9749 -0.117 0.0234 179.9315 -0.0071 -178.1131 176.1578 -1.9482 -0.0127 -179.9214 179.7066 -0.2021 -0.0015 179.9836 -179.9968 -0.0118 179.9974 -0.7332 -0.0071 179.2623 -179.9885 -0.0163 0.026 179.9983 0.0117 179.8603 -179.2758 0.5729 119.9418 -118.4555 0.7485 -60.1946 61.408 -179.388 179.9784 -0.0216 0.0061 -179.9938 -179.9974 0.0026 0.1564 -179.8436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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= 9268 LenP2D= 29358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00263 0.00488 0.00934 0.01147 0.01660 0.02039 0.02081 0.02136 0.02156 0.02156 0.02157 0.02158 0.02158 0.02161 0.02164 0.02172 0.02182 0.02193 0.02203 0.02215 0.02239 0.02255 0.02403 0.02812 0.03580 0.07176 0.07377 0.15483 0.15925 0.15952 0.15976 0.16000 0.16016 0.16032 0.16079 0.16162 0.16783 0.17700 0.20470 0.22013 0.22425 0.23064 0.23898 0.24109 0.24438 0.24683 0.24853 0.24991 0.25016 0.25093 0.25331 0.28865 0.30136 0.31623 0.32670 0.33239 0.34387 0.34442 0.34508 0.35046 0.35164 0.35189 0.35226 0.35242 0.35404 0.35453 0.40745 0.42210 0.42484 0.42683 0.43123 0.43958 0.45418 0.46391 0.46460 0.46488 0.46642 0.47179 0.47575 0.48147 0.49160 0.51433 0.52556 0.53060 0.55121 0.90143 RFO step: Lambda=-2.66418203D-08. 1 2 0.00114042 0.00000062 0.00000038 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 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 3.42118 3.44042 2.68763 2.65166 2.75019 1.88889 2.39072 2.71389 2.66760 2.68996 2.68431 2.66876 2.66181 2.66209 2.05994 2.66115 2.06368 2.06825 2.06664 2.67824 2.67625 2.65995 2.66591 2.06697 2.87226 2.66148 2.06495 2.66060 2.06586 2.08360 2.08836 2.07853 2.11380 1.83642 2.00560 2.01185 2.24619 2.11775 2.07664 2.08847 2.14599 2.02815 2.10512 2.09093 2.09026 2.10194 2.09791 2.09028 2.09465 2.09389 2.10453 2.08466 2.09002 2.08114 2.11203 2.04475 2.15973 2.07596 2.08928 2.07726 2.11664 2.10452 2.08772 2.09089 2.10755 2.15369 2.02186 2.06698 2.10041 2.11579 2.07705 2.10043 2.10567 2.07320 2.08482 2.12516 1.94418 1.94605 1.87765 1.87031 1.92232 1.90342 -0.75185 2.48448 2.71473 -0.50736 1.47080 -1.86324 -2.98626 0.12772 0.37880 -2.79040 -3.04434 0.11107 -0.12688 3.02853 3.11413 -0.03860 0.00034 3.13079 -3.11673 0.05299 -0.00228 -3.11575 -3.05248 0.07361 -0.00966 3.11643 3.05693 -0.08602 0.00770 -3.13525 0.00558 -3.12069 -3.12480 0.03212 -0.00170 3.14127 3.11169 -0.02852 -0.06727 3.07218 -3.13238 0.00707 -3.07117 0.05939 -0.01142 3.11914 3.14123 -0.00415 0.00177 3.13957 0.00686 3.13939 -3.12368 0.00886 2.16208 -2.03258 0.05370 -0.99374 1.09479 -3.10211 3.13734 -0.00655 -0.00043 3.13887 3.14157 0.00229 0.00906 -3.13022 0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00006 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00014 -0.00020 0.00001 0.00005 0.00001 -0.00003 0.00010 0.00009 -0.00001 0.00001 0.00005 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00007 0.00009 -0.00011 0.00009 -0.00017 -0.00007 0.00008 -0.00001 -0.00001 0.00008 -0.00007 0.00001 0.00003 -0.00004 0.00000 -0.00007 0.00008 0.00003 -0.00008 0.00005 0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00009 -0.00005 0.00002 -0.00007 0.00005 -0.00003 0.00017 -0.00014 0.00008 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00017 0.00012 0.00006 -0.00003 -0.00003 0.00005 -0.00052 -0.00049 0.00041 0.00050 0.00139 0.00050 0.00023 0.00018 0.00123 0.00118 0.00035 0.00038 -0.00067 -0.00064 0.00003 0.00004 0.00008 0.00009 -0.00008 -0.00022 -0.00012 -0.00027 -0.00007 -0.00004 -0.00010 -0.00007 0.00002 0.00008 0.00005 0.00011 0.00003 0.00000 0.00002 -0.00001 0.00006 0.00000 0.00020 0.00014 0.00004 0.00004 -0.00004 -0.00004 -0.00006 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00083 -0.00090 -0.00073 -0.00085 -0.00093 -0.00075 0.00000 0.00005 -0.00002 0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00006 0.00006 0.00004 0.00003 -0.00004 -0.00002 -0.00002 0.00008 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00021 -0.00008 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00009 0.00006 -0.00003 -0.00009 0.00002 -0.00057 -0.00048 0.00064 0.00059 0.00041 -0.00008 -0.00023 -0.00022 0.00035 0.00036 0.00033 0.00036 -0.00026 -0.00023 0.00006 -0.00004 0.00005 -0.00004 0.00003 -0.00003 0.00003 -0.00002 0.00012 0.00005 0.00004 -0.00004 -0.00004 -0.00011 0.00004 -0.00003 -0.00008 -0.00001 0.00001 0.00008 -0.00008 -0.00001 -0.00003 0.00005 -0.00005 0.00001 0.00000 0.00006 0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00002 -0.00002 -0.00004 -0.00004 0.00002 -0.00005 0.00001 -0.00092 -0.00094 -0.00082 -0.00095 -0.00097 -0.00085 0.00002 -0.00006 0.00005 -0.00004 0.00001 0.00009 -0.00005 0.00003 0.00006 -0.00008 -0.00016 0.00004 0.00001 -0.00001 -0.00005 0.00018 0.00014 -0.00001 -0.00003 0.00006 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00008 -0.00012 -0.00019 0.00006 -0.00015 -0.00008 0.00007 0.00001 -0.00004 0.00010 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00010 0.00011 0.00003 -0.00012 0.00008 0.00004 -0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00006 0.00006 -0.00004 0.00011 -0.00008 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00023 0.00021 0.00013 -0.00006 -0.00012 0.00007 -0.00109 -0.00097 0.00106 0.00108 0.00180 0.00042 0.00000 -0.00004 0.00158 0.00153 0.00068 0.00073 -0.00093 -0.00087 0.00009 0.00000 0.00013 0.00005 -0.00005 -0.00025 -0.00009 -0.00029 0.00005 0.00001 -0.00006 -0.00010 -0.00002 -0.00003 0.00010 0.00008 -0.00005 -0.00001 0.00003 0.00007 -0.00002 -0.00001 0.00018 0.00019 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 -0.00174 -0.00183 -0.00154 -0.00180 -0.00189 -0.00160 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 3.42124 3.44034 2.68747 2.65171 2.75021 1.88888 2.39067 2.71407 2.66774 2.68995 2.68428 2.66881 2.66184 2.66207 2.05993 2.66115 2.06367 2.06826 2.06665 2.67828 2.67624 2.65990 2.66591 2.06697 2.87225 2.66151 2.06496 2.66060 2.06586 2.08365 2.08832 2.07854 2.11389 1.83630 2.00541 2.01191 2.24603 2.11766 2.07672 2.08848 2.14595 2.02825 2.10505 2.09093 2.09028 2.10192 2.09790 2.09019 2.09476 2.09392 2.10442 2.08474 2.09006 2.08111 2.11201 2.04471 2.15978 2.07596 2.08924 2.07731 2.11663 2.10452 2.08766 2.09095 2.10751 2.15381 2.02178 2.06701 2.10042 2.11575 2.07707 2.10043 2.10565 2.07318 2.08487 2.12513 1.94395 1.94626 1.87778 1.87025 1.92220 1.90349 -0.75294 2.48351 2.71578 -0.50627 1.47261 -1.86282 -2.98626 0.12768 0.38038 -2.78887 -3.04366 0.11181 -0.12781 3.02765 3.11422 -0.03860 0.00046 3.13083 -3.11678 0.05274 -0.00237 -3.11604 -3.05242 0.07362 -0.00972 3.11633 3.05692 -0.08605 0.00779 -3.13517 0.00552 -3.12070 -3.12477 0.03219 -0.00173 3.14126 3.11187 -0.02833 -0.06728 3.07223 -3.13242 0.00709 -3.07119 0.05939 -0.01142 3.11917 3.14128 -0.00411 0.00176 3.13956 0.00684 3.13941 -3.12373 0.00885 2.16034 -2.03441 0.05216 -0.99554 1.09289 -3.10372 3.13736 -0.00657 -0.00040 3.13886 3.14156 0.00232 0.00901 -3.13023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.004858 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.473162e-08 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 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 20 20 20 14 19 8 13 6 31 16 7 16 9 10 11 12 11 21 12 22 23 24 14 15 17 18 25 20 19 26 19 27 28 29 30 1.8104 1.8206 1.4222 1.4032 1.4553 0.9996 1.2651 1.4361 1.4116 1.4235 1.4205 1.4122 1.4086 1.4087 1.0901 1.4082 1.0921 1.0945 1.0936 1.4173 1.4162 1.4076 1.4107 1.0938 1.5199 1.4084 1.0927 1.4079 1.0932 1.1026 1.1051 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 4 4 7 6 6 9 3 3 11 7 7 11 7 7 12 8 8 9 8 8 10 3 3 14 1 1 13 13 13 18 5 5 6 14 14 19 15 15 19 2 2 17 16 16 16 28 28 29 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 31 7 16 16 9 10 10 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 14 15 15 13 17 17 18 25 25 6 20 20 19 26 26 19 27 27 17 18 18 28 29 30 29 30 30 121.1119 105.219 114.9122 115.2703 128.697 121.338 118.9828 119.6604 122.9563 116.2044 120.6143 119.8017 119.763 120.4322 120.2013 119.7645 120.0145 119.9711 120.5809 119.4421 119.7491 119.2407 121.0101 117.1556 123.7435 118.9439 119.707 119.0182 121.2747 120.5801 119.6178 119.7992 120.7535 123.3975 115.844 118.4291 120.3445 121.2261 119.0061 120.3461 120.6458 118.7854 119.4516 121.7629 111.3931 111.5004 107.5814 107.1608 110.1407 109.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 31 31 4 4 16 16 4 4 7 7 6 6 10 10 6 6 9 9 3 3 12 12 3 3 11 11 7 7 21 21 7 7 22 22 3 3 15 15 3 3 14 14 1 1 13 13 13 13 25 25 5 5 5 6 6 6 14 14 26 26 15 15 27 3 3 3 3 4 4 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 8 8 13 13 6 6 7 7 7 7 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 11 12 14 15 7 16 9 10 9 10 5 20 5 20 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 1 17 1 17 18 25 18 25 19 26 19 26 19 27 19 27 28 29 30 28 29 30 2 18 2 18 2 17 2 -43.0777 142.3501 155.5425 -29.0695 84.2709 -106.7559 -171.1001 7.3178 21.7039 -159.8781 -174.4277 6.364 -7.2699 173.5218 178.4266 -2.2118 0.0192 179.3808 -178.5757 3.0359 -0.1307 -178.5191 -174.894 4.2177 -0.5534 178.5583 175.1493 -4.9284 0.4409 -179.6368 0.3195 -178.8023 -179.0378 1.8404 -0.0976 179.9815 178.2867 -1.6342 -3.8541 176.023 -179.4721 0.405 -175.9649 3.4029 -0.6544 178.7134 179.9794 -0.2379 0.1015 179.8842 0.393 179.874 -178.9736 0.5074 123.878 -116.4583 3.0769 -56.937 62.7267 -177.738 179.7562 -0.3753 -0.0245 179.844 179.9987 0.131 0.5193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20,18,9,10,11,12,15,17,16,19,7,8,14,13,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s3;s7;s7;s8s9;s8s10;s3;s1s13;s13;s5s6;s14;s15;s2s17s18;s16;s9;s10;s11;s12;s15;s17;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386485 0.000000 3.006684 5.873595 0.000000 8.708912 11.038318 6.435922 0.000000 8.052327 9.081300 6.306928 3.540485 0.000000 7.730801 9.748782 5.545810 1.422550 2.342009 0.000000 6.419714 8.603747 4.150829 2.478475 2.884671 1.394981 0.000000 3.973987 6.607397 1.360922 5.104731 5.066149 4.184888 2.789907 0.000000 5.474638 7.593255 3.658418 3.689604 2.793301 2.416392 1.394965 2.415961 0.000000 6.304054 8.672259 3.658539 2.937694 4.184826 2.415894 1.394804 2.416107 2.415914 0.000000 4.154941 6.517335 2.386733 4.854886 4.058788 3.690775 2.416073 1.394892 1.394783 2.789731 0.000000 5.199212 7.747725 2.386784 4.311206 5.117102 3.690448 2.415945 1.394970 2.789614 1.394839 2.415969 0.000000 2.720774 4.488966 1.384900 7.369049 6.614512 6.309917 4.949049 2.349874 4.201691 4.673913 2.858291 3.515798 0.000000 1.725241 4.000472 2.403715 8.390321 7.405717 7.290433 5.953471 3.421546 5.006053 5.827274 3.632320 4.699985 1.383696 0.000000 4.012766 3.999671 2.373075 7.503618 6.486808 6.392804 5.120290 2.929517 4.478323 4.854038 3.352409 3.839959 1.384530 2.415993 0.000000 8.393129 9.892065 6.421917 2.364195 1.231099 1.402778 2.461013 5.089963 2.926730 3.670592 4.300022 4.837161 6.964730 7.857963 6.919973 0.000000 2.694272 2.703730 3.670352 9.431895 8.028159 8.239257 6.957627 4.596518 5.921474 6.936265 4.628742 5.871381 2.396940 1.395012 2.789653 8.640420 0.000000 4.514916 2.702798 3.650320 8.652353 7.188938 7.456471 6.259322 4.242863 5.482298 6.141196 4.412255 5.208399 2.397441 2.789826 1.394870 7.796836 2.415896 0.000000 3.995339 1.720932 4.152702 9.549424 7.928882 8.313106 7.090472 4.926959 6.128607 7.070326 4.955935 6.082065 2.768034 2.416121 2.415977 8.612555 1.394799 1.394863 0.000000 9.852718 11.342022 7.876690 2.634501 2.365356 2.472840 3.793784 6.528566 4.404443 4.847854 5.788971 6.133131 8.467334 9.366575 8.400296 1.513689 10.149144 9.264543 10.102073 0.000000 5.879164 7.789033 4.503613 4.026928 2.283646 2.700787 2.183999 3.376301 1.084782 3.417159 2.119277 3.871896 4.860387 5.470393 5.122415 2.716975 6.245786 5.943059 6.457958 4.129221 0.000000 7.252909 9.592740 4.527374 2.670682 4.718967 2.667240 2.165911 3.393853 3.407975 1.086948 3.876537 2.143427 5.592578 6.792940 5.697284 3.983842 7.911563 6.993273 7.998313 4.899391 4.333026 0.000000 3.580552 5.861687 2.656812 5.779289 4.486435 4.551362 3.389461 2.171172 2.137133 3.875709 1.086614 3.410905 2.695213 3.084504 3.307101 4.946906 3.937574 4.114001 4.382776 6.430978 2.402485 4.962602 0.000000 5.491830 8.076497 2.634849 4.969290 6.126424 4.564287 3.398450 2.157847 3.876138 2.151113 3.402708 1.086537 3.814253 5.019752 4.113372 5.775359 6.206249 5.499007 6.406105 6.990975 4.958291 2.458917 4.315509 0.000000 4.882495 4.848041 2.619818 6.930939 6.145539 5.896245 4.686247 2.830955 4.311096 4.285254 3.407766 3.375086 2.161780 3.405737 1.086163 6.471903 3.875686 2.145276 3.394567 7.899052 5.065540 5.009381 3.673262 3.580443 0.000000 2.834877 2.851964 4.555787 10.292133 8.797730 9.091235 7.828855 5.499777 6.718878 7.868624 5.442756 6.811411 3.385425 2.156621 3.877735 9.451115 1.088083 3.401494 2.154906 10.949153 6.943761 8.864268 4.637907 7.153310 4.963753 0.000000 5.601865 2.865777 4.517190 8.978607 7.386276 7.785084 6.686588 4.957150 6.010025 6.575174 5.104178 5.759021 3.379093 3.876724 2.146232 8.030602 3.406310 1.086977 2.163358 9.441181 6.446560 7.348707 4.897500 6.021852 2.454458 4.306434 0.000000 10.399367 11.757152 8.183418 2.578743 3.079171 2.761042 4.094152 6.834445 4.943060 4.905618 6.277404 6.248019 8.818517 9.829184 8.653567 2.150837 10.629165 9.552241 10.502043 1.093474 4.861425 4.741152 7.026288 6.991380 8.031155 11.491879 9.652575 0.000000 10.024839 11.969503 8.187763 2.595268 3.070463 2.768941 4.099985 6.839179 4.720104 5.130552 6.104101 6.426770 8.884359 9.721278 8.971748 2.150222 10.586423 9.902282 10.669827 1.093518 4.417367 5.146280 6.736753 7.271573 8.526262 11.341009 10.172182 1.792796 0.000000 10.373552 11.502398 8.537338 3.721789 2.471819 3.387274 4.596911 7.219392 4.979973 5.740894 6.347621 6.960670 8.992075 9.827991 8.853054 2.144579 10.495427 9.588278 10.383823 1.094079 4.517808 5.876407 6.861207 7.862872 8.394384 11.259322 9.704827 1.774494 1.774912 0.000000 8.567583 11.306407 6.530502 0.972732 3.866991 1.856884 2.741505 5.228145 3.776179 3.268060 4.916048 4.537352 7.524065 8.438409 7.824412 2.746195 9.534862 8.995753 9.786198 2.977645 4.024724 3.124496 5.776319 5.217925 7.357935 10.330869 9.419381 3.168945 2.594845 4.028877 0.000000 0.5333915 0.1172790 0.1062444 -14.09271 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3.385903 4.678676 7.393771 5.160448 5.809652 6.558852 7.080034 9.492094 10.790840 9.196397 2.128373 11.708566 10.243723 11.437912 1.099912 4.669389 5.864262 7.134382 7.980593 8.290195 12.713020 10.242623 1.805738 1.795793 0.000000 9.032740 11.995141 6.503514 0.999559 4.080995 1.969993 2.787611 5.205469 4.042829 3.000831 5.096033 4.321631 7.664708 8.846418 7.938225 2.941726 10.085865 9.292910 10.261690 3.155731 4.439527 2.603871 6.063788 4.902956 7.239442 10.995643 9.689858 3.205405 2.845379 4.235160 0.000000 0.5889474 0.1015236 0.0903747 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 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 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= 9025 LenP2D= 28495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.07D-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= 220 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1738.93218760295 -1738.68358422537 0.248603377583 -1739.09153672812 -0.407952502754 -1739.24182849365 -0.150291765534 -1739.32816976215 -0.086341268497 -1739.33179600659 -0.003626244440 -1739.33354832460 -0.001752318006 -1739.33373431534 -0.000185990747 -1739.33376043827 -0.000026122929 -1739.33376280369 -0.000002365419 -1739.33337861001 0.000384193679 -1739.33337952272 -0.000000912710 -1739.33337887590 0.000000646828 -1739.33337988062 -0.000001004728 -1739.33337991049 -0.000000029868 -1739.33337991157 -0.000000001080 -1739.33337991194 -0.000000000372 -1739.33337991196 -0.000000000016 -1739.33337991201 -0.000000000048 -1739.33337991 19 1.734391620725e+03 -7.453864115887e+03 2.302742077100e+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. -1.02822043e+00 -6.62278043e-01 -5.59799293e-02 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 -0.002239021 -0.027077385 0.027845136 0.031357140 0.031288259 0.000345812 0.025190245 -0.035174154 -0.002237650 0.005204353 -0.009074387 -0.019184335 0.041567445 0.027614304 0.009050353 -0.007093879 0.041174376 0.010406128 -0.002264726 -0.010654695 -0.006879646 -0.021069998 0.010997840 -0.000030066 0.011669732 0.004427760 0.018703804 -0.001211441 -0.010748888 -0.009092580 -0.004507367 0.007114434 0.006395640 0.001023493 -0.010433308 -0.007025636 -0.014991025 -0.006693419 -0.003657578 0.012441548 0.017271994 -0.009530281 0.006590756 0.014672027 -0.011406969 -0.039642363 -0.006976382 -0.006352836 0.011769181 0.002460071 0.007718612 -0.003607454 0.007995373 -0.013096755 -0.021060593 -0.021295967 0.000595404 -0.003597564 -0.002934657 -0.002676813 -0.005037686 0.004019692 -0.001235724 -0.005199743 -0.000233155 -0.001850863 0.005393061 0.000987753 0.001844847 0.003599829 -0.003628660 -0.002714408 -0.005284709 -0.002594833 -0.001319683 0.002507398 -0.000506347 0.003330464 0.001627652 0.004132811 -0.002992704 -0.006402634 -0.004397739 -0.003635115 -0.008193970 -0.004678492 0.001440290 0.003744977 0.003606614 0.001981799 -0.012282636 -0.020660840 0.015261352 0.041567445 0.013697247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.36650747863 -1739.36653779633 -0.000030317708 -1739.36653747013 0.000000326206 -1739.36653800203 -0.000000531904 -1739.36653802228 -0.000000020244 -1739.36653804266 -0.000000020380 -1739.36653804319 -0.000000000533 -1739.36653804327 -0.000000000081 -1739.36653804322 0.000000000049 -1739.36653804 9 1.732927133260e+03 -7.344415612396e+03 2.248946581808e+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 -100.712765 -100.711467 -18.841591 -18.821037 -18.756350 -14.105042 -10.024649 -9.996422 -9.983227 -9.981785 -9.979993 -9.972023 -9.940122 -9.936540 -9.935752 -9.926728 -9.925737 -9.924709 -9.922386 -9.911201 -9.191588 -9.190450 -7.017774 -7.016347 -7.003592 -7.002850 -7.002375 -7.002099 -1.031364 -1.004583 -0.961823 -0.835285 -0.831993 -0.799102 -0.785858 -0.762074 -0.717263 -0.700686 -0.696322 -0.685798 -0.660274 -0.604649 -0.586312 -0.577964 -0.550574 -0.541696 -0.519999 -0.513569 -0.463374 -0.452241 -0.449261 -0.440839 -0.432887 -0.424205 -0.414223 -0.406273 -0.396539 -0.395695 -0.389062 -0.384703 -0.374582 -0.365697 -0.360455 -0.358428 -0.351405 -0.346409 -0.333888 -0.324641 -0.316313 -0.308214 -0.296321 -0.283173 -0.278898 -0.273361 -0.263540 -0.247033 -0.241263 -0.222058 -0.221732 -0.197569 -0.070470 -0.065865 -0.054656 -0.053209 -0.041205 -0.030119 -0.019818 -0.004259 0.032575 0.058793 0.072105 0.081214 0.089843 0.098741 0.111152 0.122642 0.134472 0.134571 0.143506 0.145676 0.148298 0.157815 0.165604 0.171226 0.173219 0.187665 0.189946 0.207313 0.218465 0.224590 0.240103 0.248326 0.256143 0.260010 0.265920 0.271253 0.277898 0.280149 0.286763 0.301222 0.308175 0.310588 0.324010 0.326348 0.330001 0.335487 0.342695 0.344829 0.353998 0.359328 0.365652 0.370046 0.377410 0.378165 0.386025 0.391743 0.395084 0.398014 0.401671 0.406991 0.412413 0.422313 0.427558 0.449489 0.455100 0.467297 0.481929 0.496591 0.512407 0.515418 0.521245 0.536738 0.549668 0.569157 0.578505 0.591586 0.599908 0.602033 0.610391 0.620750 0.631743 0.640130 0.643667 0.670609 0.672510 0.690753 0.695363 0.719870 0.731928 0.749724 0.757670 0.766240 0.780187 0.795417 0.801754 0.824104 0.843672 0.851894 0.856475 0.874489 0.901152 0.915127 0.919180 0.940683 0.953373 0.955713 0.965883 0.979917 0.994972 1.013940 1.030659 1.050497 1.059497 1.065524 1.075964 1.095022 1.135925 1.180422 1.188838 1.232562 1.248604 1.264472 1.305013 1.364690 1.404520 1.415220 1.453053 1.594116 1.663493 1.798009 5.863408 5.873833 5.893294 5.899436 5.904869 5.909920 8.770672 8.855764 22.232056 22.282535 22.392207 22.483219 22.518745 22.550636 22.560725 22.605381 22.607013 22.614993 22.654026 22.702113 22.749761 22.757241 31.455767 41.418288 41.526734 41.559928 217.665365 217.767190 137.016889 137.016895 29.118360 29.115202 29.117362 22.046640 15.958325 15.956396 15.955309 15.956676 15.956613 15.956556 15.954122 15.955026 15.954577 15.954659 15.954173 15.954364 15.954450 15.954972 21.398391 21.398127 20.478800 20.478952 20.497826 20.498421 20.497723 20.497664 2.411998 2.549152 2.613460 1.987488 2.037693 2.468680 1.915379 2.385657 1.791691 1.714904 1.867648 1.873819 1.875481 1.737798 1.594232 1.635264 1.860249 1.874697 1.629129 1.314752 1.480058 1.784563 1.533331 1.639391 1.493028 1.413425 1.306605 1.585667 1.529885 1.248897 1.606678 1.270808 1.702622 1.587863 1.610613 1.881768 1.563833 1.575265 1.706830 1.526229 1.766529 1.887253 2.389064 1.896066 2.377837 2.394629 2.015020 1.208867 1.612118 2.123628 2.151810 1.900746 1.651816 1.628150 1.447063 1.846035 2.680298 2.729637 2.075580 2.769547 1.919835 2.277560 1.840754 1.877961 1.763230 1.383446 1.439610 1.680081 1.322542 1.357748 1.462407 1.425312 1.332593 1.696059 1.330110 1.430539 1.197299 1.660962 1.285582 1.138090 1.623893 2.144062 1.312640 1.353722 1.711922 1.395998 1.312297 1.477542 1.563936 1.588148 1.405928 1.371852 1.450284 1.628096 1.813811 1.673667 1.638031 1.611066 1.930818 1.846502 1.685785 1.714668 1.685943 1.694284 2.100760 1.793077 2.107005 1.846522 1.744839 2.402409 2.095198 1.833679 1.912727 1.992350 2.112725 1.767844 1.783427 2.336447 3.266093 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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 0.74384 1.22401 0.97481 1.00988 1.09306 0.92306 1.80371 1.78687 1.79672 0.22702 0.22863 0.22807 0.93814 0.72034 0.84355 0.95475 0.66147 0.85534 0.74383 1.22402 0.97462 1.01035 1.08903 0.92830 1.78840 1.79650 1.80258 0.22840 0.22788 0.22768 0.74113 0.84291 0.91732 0.68754 0.84442 0.97163 1.13226 0.85940 0.94028 0.90474 0.96729 1.17526 1.30953 0.16414 0.36070 0.46686 1.13254 0.85920 0.96631 0.93980 1.20833 1.03539 1.13061 0.41721 0.28112 0.40402 1.13253 0.85918 0.97411 0.86705 1.24523 1.10374 1.02609 0.37556 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-4.1912 -1.7394 -0.3183 4.5489 -116.6129 -134.4163 -130.2322 12.6080 -2.6754 -1.5968 10.4742 -7.3291 -3.1451 12.6080 -2.6754 -1.5968 -411.6774 -18.6577 -15.7199 -76.5289 -60.1817 33.5210 -68.0493 5.1348 -21.1407 12.9564 -11344.2261 -1800.9334 -512.3320 20.3630 11.3556 237.1567 123.8716 45.0838 134.7001 -2377.1838 -2139.7259 -365.8903 -38.7096 19.4553 46.4700 0 -1739.366538 6.168E-9 1.834E-5 7.7873323,-5.449042,-2.3382903,9.3737467,-1.9890598,-1.1872064 C01 [X(C14H11Cl2N1O3)] -1.6489258 -0.6843218 -0.1252238 @ -0.000006432 -0.000030155 0.000007547 0.000004029 -0.000004852 0.000011985 -0.000048753 -0.000016201 0.000004363 0.000019513 -0.000000442 -0.000025777 -0.000002608 -0.000009333 -0.000008994 -0.000075051 -0.000002920 0.000035363 0.000055476 -0.000032073 -0.000027278 0.000038008 -0.000027088 -0.000019877 0.000012824 -0.000002453 0.000008985 0.000003337 0.000003005 -0.000015951 -0.000035490 0.000018631 0.000010327 -0.000004825 0.000013160 0.000003092 0.000028389 0.000018498 0.000002810 0.000008876 0.000025539 -0.000022222 0.000014017 0.000012672 -0.000004877 0.000001453 0.000040128 -0.000006828 -0.000006323 -0.000016208 0.000006333 -0.000005815 -0.000005497 0.000006626 -0.000006006 -0.000000354 0.000007238 0.000012759 -0.000001972 0.000048739 -0.000001441 -0.000005652 0.000000038 -0.000005947 0.000012582 -0.000000231 0.000008021 -0.000013014 0.000000440 -0.000000240 0.000005176 -0.000011380 -0.000003970 -0.000003732 0.000011074 -0.000000196 -0.000005064 0.000000399 0.000006029 0.000001148 0.000012290 0.000006337 0.000014285 -0.000012797 -0.000004352 0.000000502 -0.000018783 -0.000007694 0.000001467 0.000000007 -0.000003924 0.000010218 -0.000002658 301.0606999999998 AuxInfo=1/0/N:20,18,9,10,11,12,15,17,16,19,7,8,14,13,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s3;s7;s7;s8s9;s8s10;s3;s1s13;s13;s5s6;s14;s15;s2s17s18;s16;s9;s10;s11;s12;s15;s17;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000150506 EM64L-G09RevD.01 2-Sep-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:20,18,9,10,11,12,15,17,16,19,7,8,14,13,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s3;s7;s7;s8s9;s8s10;s3;s1s13;s13;s5s6;s14;s15;s2s17s18;s16;s9;s10;s11;s12;s15;s17;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19392.inp" -scrdir="/scratch/" chk=000150506-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 000150506 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| 0.000133 0.000041 0.090183 0.030378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.1753427691 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:20,18,9,10,11,12,15,17,16,19,7,8,14,13,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s3;s7;s7;s8s9;s8s10;s3;s1s13;s13;s5s6;s14;s15;s2s17s18;s16;s9;s10;s11;s12;s15;s17;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553752 0.000000 2.974068 6.033718 0.000000 9.092360 11.635264 6.380646 0.000000 9.230877 10.399891 6.611346 3.597724 0.000000 8.410113 10.578934 5.673532 1.455340 2.328008 0.000000 7.007677 9.279958 4.239538 2.437472 2.959919 1.436130 0.000000 4.298474 6.943211 1.422231 5.027130 5.262832 4.257389 2.821716 0.000000 6.378995 8.255072 3.763603 3.764637 2.880346 2.493014 1.423464 2.442669 0.000000 6.481107 9.213101 3.703299 2.743414 4.336910 2.461128 1.420473 2.436323 2.458697 0.000000 5.039395 7.020209 2.490475 4.879374 4.216923 3.773120 2.450297 1.412245 1.408716 2.826553 0.000000 5.170651 8.122428 2.403339 4.147472 5.317183 3.754417 2.452209 1.408571 2.833348 1.408220 2.450425 0.000000 2.798086 4.634550 1.403200 7.450333 7.144625 6.589946 5.168709 2.460506 4.423448 4.837918 3.044368 3.621265 0.000000 1.810410 4.094081 2.406849 8.717558 8.406366 7.875048 6.449825 3.691100 5.660048 6.082262 4.252632 4.800981 1.417262 0.000000 4.111554 4.107372 2.486430 7.559532 6.820998 6.591563 5.255482 2.986143 4.421191 5.121467 3.200194 4.112757 1.416209 2.440697 0.000000 9.397721 11.056112 6.686570 2.421721 1.265114 1.411634 2.567122 5.273540 3.092002 3.790851 4.491206 4.997884 7.428187 8.721544 7.243452 0.000000 2.780500 2.787026 3.711916 9.893338 9.256131 8.969058 7.566001 4.896988 6.662623 7.296954 5.273847 6.054728 2.461954 1.407585 2.833622 9.699950 0.000000 4.630346 2.795974 3.761833 8.881275 7.829359 7.855598 6.567648 4.383606 5.636258 6.510872 4.457857 5.520132 2.455333 2.819951 1.410739 8.382937 2.460382 0.000000 4.086757 1.820591 4.213679 9.942735 8.976871 8.937027 7.592555 5.149874 6.628288 7.456064 5.332888 6.330406 2.813971 2.419179 2.428724 9.526436 1.408394 1.407929 0.000000 10.816642 12.540214 8.092501 2.700087 2.455117 2.484660 3.873967 6.671131 4.588279 4.889823 5.982457 6.216987 8.894373 10.196893 8.709564 1.519935 11.197775 9.849966 11.018665 0.000000 7.101099 8.560253 4.658105 4.153034 2.202867 2.726271 2.180607 3.433508 1.090071 3.445386 2.174478 3.923366 5.133473 6.310487 4.983400 2.804704 7.189687 6.044688 7.051090 4.301508 0.000000 7.265988 10.138361 4.572923 2.348611 4.840718 2.676922 2.179565 3.426687 3.447631 1.092054 3.918405 2.171219 5.755680 6.970666 6.049996 4.046413 8.205449 7.433326 8.383189 4.853901 4.347043 0.000000 4.818304 6.318808 2.755332 5.863739 4.656680 4.656396 3.439889 2.182893 2.167502 3.920888 1.094469 3.443504 2.850017 3.882692 2.902853 5.167681 4.723137 3.944542 4.723845 6.683734 2.499057 5.012809 0.000000 5.041461 8.312042 2.592603 4.778339 6.353145 4.641740 3.450041 2.164493 3.926791 2.183101 3.434171 1.093620 3.841143 4.863530 4.475960 5.945769 6.139623 5.835540 6.527514 7.066367 5.016819 2.518065 4.337572 0.000000 4.973357 4.968494 2.745438 6.763817 5.985957 5.789990 4.530333 2.721681 3.784870 4.482630 2.794512 3.683639 2.175578 3.432793 1.093793 6.386961 3.927308 2.172614 3.421705 7.818792 4.344015 5.386264 2.728024 4.178252 0.000000 2.909137 2.927201 4.580281 10.855549 10.249781 9.948774 8.540344 5.836158 7.632091 8.241679 6.234479 6.966824 3.450548 2.174725 3.926339 10.696484 1.092722 3.452535 2.184785 12.196854 8.144463 9.134197 5.652138 6.983005 5.020009 0.000000 5.723504 2.932130 4.657751 9.186006 7.878740 8.122824 6.935082 5.070294 6.002387 6.987883 4.990952 6.137968 3.446517 3.913128 2.177984 8.510901 3.449099 1.093206 2.178640 9.937399 6.296504 7.885762 4.482234 6.511129 2.506644 4.354452 0.000000 11.135882 12.823052 8.311974 2.560386 3.199207 2.771949 4.130362 6.898400 5.050491 4.908909 6.383901 6.273617 9.143202 10.489296 8.921364 2.179108 11.500444 10.078234 11.292472 1.102595 4.937452 4.676662 7.177302 7.015966 7.976402 12.523564 10.134617 0.000000 11.025771 13.166872 8.421042 2.740909 3.164167 2.815555 4.221088 7.016683 5.002980 5.149817 6.380876 6.497579 9.329354 10.575836 9.294888 2.182364 11.650584 10.490846 11.589342 1.105111 4.759852 5.032444 7.103035 7.304806 8.470968 12.610640 10.667753 1.776522 0.000000 11.506479 12.870686 8.804462 3.785941 2.549186 3.385903 4.678676 7.393771 5.160447 5.809652 6.558852 7.080035 9.492094 10.790839 9.196396 2.128373 11.708566 10.243723 11.437912 1.099912 4.669388 5.864262 7.134381 7.980593 8.290194 12.713020 10.242622 1.805739 1.795794 0.000000 9.032740 11.995141 6.503514 0.999559 4.080994 1.969994 2.787611 5.205469 4.042829 3.000831 5.096033 4.321631 7.664708 8.846418 7.938225 2.941726 10.085866 9.292911 10.261690 3.155731 4.439527 2.603872 6.063787 4.902956 7.239442 10.995644 9.689858 3.205405 2.845379 4.235160 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:20,18,9,10,11,12,15,17,16,19,7,8,14,13,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s3;s7;s7;s8s9;s8s10;s3;s1s13;s13;s5s6;s14;s15;s2s17s18;s16;s9;s10;s11;s12;s15;s17;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5889474 0.1015236 0.0903747 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= 9025 LenP2D= 28495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.07D-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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1738.99107836787 -1738.57395265860 0.417125709270 -1739.08525145043 -0.511298791822 -1739.24033405547 -0.155082605048 -1739.35733784005 -0.117003784572 -1739.36278872809 -0.005450888042 -1739.36607102133 -0.003282293245 -1739.36633592851 -0.000264907172 -1739.36639460721 -0.000058678706 -1739.36639806936 -0.000003462150 -1739.36653848805 -0.000140418685 -1739.36653730835 0.000001179700 -1739.36653896869 -0.000001660339 -1739.36653896331 0.000000005374 -1739.36653905632 -0.000000093006 -1739.36653906203 -0.000000005714 -1739.36653906232 -0.000000000285 -1739.36653906238 -0.000000000062 -1739.36653906238 -0.000000000002 -1739.36653906 19 1.732927172581e+03 -7.344415647724e+03 2.248946593311e+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=411294779. 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= 5.73D+02 1.14D+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= 1.28D+02 1.68D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 1.01D+00 1.38D-01. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 1.20D-03 3.23D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 2.34D-07 3.75D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 2.33D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 3.68D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.14D-15 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.964 -7.109 189.437 -9.746 7.178 108.698 483.873 -16.176 401.831 -32.781 35.973 204.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2183.700S Sat Sep 2 23:26:24 2017 -100.71277 -100.71147 -18.84158 -18.82104 -18.75635 -14.10504 -10.02465 -9.99642 -9.98323 -9.98178 -9.97999 -9.97202 -9.94011 -9.93654 -9.93575 -9.92673 -9.92574 -9.92471 -9.92239 -9.91120 -9.19159 -9.19045 -7.01778 -7.01635 -7.00360 -7.00286 -7.00237 -7.00210 -1.03136 -1.00458 -0.96182 -0.83528 -0.83199 -0.79910 -0.78586 -0.76207 -0.71726 -0.70068 -0.69632 -0.68580 -0.66027 -0.60465 -0.58631 -0.57796 -0.55057 -0.54169 -0.52000 -0.51357 -0.46337 -0.45224 -0.44926 -0.44084 -0.43288 -0.42420 -0.41422 -0.40627 -0.39654 -0.39569 -0.38906 -0.38470 -0.37458 -0.36570 -0.36046 -0.35843 -0.35140 -0.34641 -0.33389 -0.32464 -0.31631 -0.30822 -0.29632 -0.28317 -0.27890 -0.27336 -0.26354 -0.24703 -0.24126 -0.22206 -0.22173 -0.19757 -0.07047 -0.06586 -0.05466 -0.05321 -0.04120 -0.03012 -0.01982 -0.00426 0.03258 0.05879 0.07210 0.08121 0.08985 0.09874 0.11116 0.12264 0.13447 0.13457 0.14351 0.14568 0.14829 0.15782 0.16557 0.17122 0.17320 0.18765 0.18995 0.20730 0.21850 0.22457 0.24008 0.24831 0.25615 0.26001 0.26593 0.27127 0.27790 0.28013 0.28676 0.30120 0.30821 0.31053 0.32400 0.32632 0.32996 0.33548 0.34269 0.34482 0.35399 0.35935 0.36562 0.37004 0.37743 0.37817 0.38603 0.39174 0.39508 0.39800 0.40167 0.40700 0.41240 0.42232 0.42757 0.44950 0.45511 0.46729 0.48192 0.49658 0.51243 0.51541 0.52122 0.53674 0.54966 0.56915 0.57855 0.59164 0.59991 0.60203 0.61038 0.62076 0.63174 0.64013 0.64363 0.67060 0.67250 0.69074 0.69536 0.71989 0.73195 0.74971 0.75768 0.76624 0.78019 0.79541 0.80174 0.82410 0.84365 0.85190 0.85648 0.87449 0.90116 0.91513 0.91917 0.94067 0.95337 0.95570 0.96588 0.97992 0.99497 1.01399 1.03066 1.05049 1.05951 1.06554 1.07597 1.09501 1.13596 1.18043 1.18883 1.23256 1.24861 1.26448 1.30503 1.36468 1.40452 1.41523 1.45305 1.59411 1.66347 1.79801 5.86334 5.87378 5.89326 5.89942 5.90485 5.90991 8.77066 8.85576 22.23206 22.28253 22.39220 22.48322 22.51875 22.55064 22.56072 22.60537 22.60701 22.61499 22.65403 22.70211 22.74976 22.75724 31.45577 41.41829 41.52674 41.55993 217.66536 217.76718 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 -0.013223 -0.046507 -0.280466 -0.374532 -0.256729 -0.192500 0.426256 0.344379 -0.328818 -0.392206 -0.352410 -0.368137 0.473219 -0.308688 -0.319317 0.210952 -0.194958 -0.209135 -0.110890 -0.751559 0.306264 0.274893 0.268886 0.262398 0.279617 0.281786 0.260768 0.261330 0.228678 0.252154 0.368495 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 -0.013223 -0.046507 -0.280466 -0.006037 -0.256729 -0.192500 0.426256 0.344379 -0.022554 -0.117314 -0.083523 -0.105738 0.473219 -0.308688 -0.039699 0.210952 0.086828 0.051633 -0.110890 -0.009398 0.00000 -1.63475108e+00 6.73051116e-01 2.78159989e-01 3.12964485e+02 -7.10902885e+00 1.89436922e+02 -9.74597949e+00 7.17780312e+00 1.08697763e+02 -8.4123 -3.4961 0.0007 0.0012 0.0014 4.1513 16.8028 23.6660 30.9089 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 16.7092 23.6332 30.8626 54.7403 68.0497 101.0178 125.3155 139.4485 146.1977 164.6512 174.1868 197.7956 211.0063 271.9115 302.2801 309.0105 325.5954 343.2525 371.3080 378.1282 397.5352 414.6810 431.1923 440.6704 470.2881 511.4069 540.1201 556.1981 563.3831 571.9217 618.7274 644.0384 648.4546 689.5985 700.8434 722.4766 774.6405 810.2530 830.1275 845.1194 860.7456 862.3990 897.0120 942.3332 957.1814 971.7607 993.1273 1006.8629 1011.3428 1028.9207 1030.7510 1081.3970 1120.1542 1143.4778 1160.7407 1186.0445 1206.5016 1233.6370 1248.0201 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