Gaussian 09 GINC-KIMIK2070 CBGUSER 000277990 EM64L-G09RevD.01 25-Mar-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 261.61899999999986 0 1 AuxInfo=1/0/N:16,13,12,11,14,15,17,18,6,9,19,7,5,10,8,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s6;s3s7s8;s5;s7;s11;s9;s9;s12s13;s14;s15;s1s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24140.inp" -scrdir="/scratch/" chk=000277990.chk nprocshared=4 mem=3GB #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 000277990 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 8 10 5 6 8 7 11 9 20 21 10 12 10 14 15 13 22 16 23 16 24 17 25 18 26 27 19 28 19 29 1.7256 1.1987 1.1941 1.4211 1.4793 1.4347 1.4323 1.3928 1.5104 1.1134 1.1208 1.4713 1.3888 1.5867 1.4016 1.4046 1.4034 1.0851 1.4028 1.092 1.3989 1.0927 1.3981 1.0891 1.3957 1.095 1.0886 1.3963 1.0897 1.3978 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 4 4 7 4 4 4 9 9 20 5 5 10 2 2 4 6 6 14 3 3 7 5 5 13 7 7 16 11 11 16 9 9 17 9 9 18 12 12 13 14 14 19 15 15 19 1 1 17 4 4 4 5 5 5 6 6 6 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 6 8 8 7 11 11 9 20 21 20 21 21 10 12 12 4 10 10 14 15 15 7 8 8 13 22 22 16 23 23 16 24 24 17 25 25 18 26 26 13 27 27 19 28 28 19 29 29 17 18 18 124.7164 110.9989 123.6088 109.4467 129.363 121.1808 111.4758 109.2427 107.7321 111.8332 109.9373 106.4126 109.8169 120.2538 129.9287 123.8791 130.734 105.3835 120.4786 119.4339 120.087 131.8713 123.9438 104.1847 117.4659 121.7271 120.8064 118.6672 120.2929 121.0399 121.809 118.8276 119.3634 120.2013 120.4353 119.3634 120.2611 119.781 119.9575 120.6223 119.5898 119.7878 118.7102 120.6758 120.6139 118.6607 120.6873 120.652 118.947 118.9738 122.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 20 20 21 21 5 5 12 12 5 5 10 10 2 2 4 4 6 6 15 15 6 6 14 14 5 5 22 22 7 7 23 23 11 11 24 24 9 9 25 25 9 9 26 26 14 14 28 28 15 15 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 11 7 11 9 20 21 9 20 21 2 10 2 10 10 12 10 12 13 22 13 22 14 15 14 15 14 15 3 8 3 8 16 23 16 23 3 7 3 7 17 25 17 25 18 26 18 26 16 24 16 24 13 27 13 27 12 27 12 27 19 28 19 28 19 29 19 29 1 18 1 18 1 17 1 17 -174.6521 6.4761 -3.8124 177.3158 84.2323 -39.8674 -155.0699 -85.4879 150.4124 35.2099 -176.3555 4.2516 -5.3954 175.2117 1.5886 -178.6651 -179.4309 0.3154 178.4042 -1.8799 -0.3523 179.3636 -107.9869 72.2707 14.6387 -165.1037 132.6158 -47.1266 -178.8789 0.9722 1.4069 -178.742 -0.0438 179.9979 179.645 -0.3133 -2.5875 177.5462 176.7474 -3.1189 -179.4862 0.4518 0.2545 -179.8075 179.6107 -0.6385 -0.1327 179.6182 0.1338 -179.9258 -179.5848 0.3555 -0.1732 179.9459 179.7848 -0.0961 0.1307 -179.9886 -179.8094 0.0714 -0.198 179.8792 179.8634 -0.0595 -0.0411 179.952 -179.7916 0.2015 -179.9841 0.022 -0.0612 179.9449 -179.8965 0.0973 0.1104 -179.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8476 LenP2D= 27996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.16D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00572 0.00762 0.01008 0.01472 0.01551 0.01633 0.01810 0.02037 0.02066 0.02080 0.02081 0.02086 0.02096 0.02112 0.02119 0.02124 0.02125 0.02130 0.02139 0.02149 0.02156 0.02794 0.04455 0.04889 0.06285 0.10229 0.13348 0.14767 0.15842 0.15989 0.15998 0.16000 0.16003 0.16007 0.16025 0.18529 0.21176 0.21996 0.22051 0.22372 0.22774 0.23212 0.24394 0.24434 0.24705 0.24966 0.25007 0.25091 0.25247 0.25404 0.29329 0.31670 0.32022 0.32284 0.34122 0.34251 0.34502 0.34589 0.34748 0.34823 0.34852 0.34947 0.34994 0.35479 0.36311 0.39718 0.41137 0.41575 0.41770 0.42013 0.42613 0.43936 0.45329 0.45575 0.45942 0.46237 0.46721 0.50309 0.84956 1.05079 RFO step: Lambda=-4.31968069D-08. 1 2 0.00160084 0.00000094 0.00000055 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.44532 2.36820 2.36822 2.69163 2.77806 2.66329 2.69749 2.65414 2.88536 2.09179 2.09269 2.78914 2.65984 2.97366 2.67485 2.67815 2.68348 2.06616 2.67399 2.06917 2.67951 2.07072 2.67167 2.07322 2.66650 2.07073 2.06790 2.65928 2.06675 2.66321 2.06678 2.19876 1.93552 2.14822 1.92389 2.24524 2.11404 1.99051 1.91036 1.83466 1.92125 1.92375 1.87857 1.88697 2.11072 2.28549 2.19910 2.23904 1.84504 2.10053 2.10564 2.07650 2.27418 2.17567 1.83334 2.04977 2.12756 2.10571 2.06896 2.09269 2.12154 2.12802 2.07340 2.08175 2.11184 2.09371 2.07762 2.10931 2.09319 2.08067 2.09485 2.09852 2.08981 2.06998 2.11022 2.10298 2.07316 2.10906 2.10095 2.07865 2.07897 2.12556 3.09997 -0.03599 -0.00292 -3.13888 1.17851 -0.98227 -2.99560 -2.00623 2.11618 0.10284 3.13881 -0.00064 0.03459 -3.10486 0.00539 -3.13542 -3.14134 0.00103 3.13243 -0.02691 -0.00299 3.12085 -2.35658 0.82001 -0.20168 2.97491 1.86793 -1.23866 3.13549 -0.00549 -0.00699 3.13521 0.00157 3.14153 -3.13904 0.00092 0.00654 -3.13562 -3.13726 0.00376 -3.10544 0.02956 0.00174 3.13674 3.10932 -0.02821 0.00225 -3.13528 0.00247 3.13967 -3.12161 0.01559 -0.00209 3.14150 3.14116 0.00157 0.00007 3.13967 -3.13711 0.00249 -0.00503 3.13947 -3.14010 0.00441 -0.00279 -3.14049 3.13476 -0.00293 -3.13613 0.00450 0.00256 -3.13999 3.13999 -0.00064 -0.00548 3.13707 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 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0.00001 -0.00016 0.00016 -0.00001 -0.00001 0.00006 -0.00009 -0.00001 -0.00010 0.00001 0.00000 0.00010 0.00117 0.00102 0.00125 0.00111 0.00133 0.00118 -0.00003 -0.00008 -0.00011 -0.00017 0.00001 0.00001 0.00011 0.00010 -0.00008 -0.00003 0.00009 0.00015 -0.00016 -0.00029 -0.00002 -0.00015 0.00019 0.00019 0.00005 0.00005 0.00001 0.00002 -0.00009 -0.00009 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00011 0.00011 -0.00004 -0.00006 -0.00003 -0.00005 0.00010 0.00004 0.00010 0.00004 -0.00007 -0.00001 -0.00005 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00007 0.00007 -0.00006 0.00001 0.00004 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00001 0.00008 0.00001 -0.00005 0.00001 -0.00005 -0.00002 0.00007 0.00001 -0.00003 0.00003 0.00001 -0.00018 0.00012 -0.00006 0.00008 0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00005 0.00000 -0.00009 0.00008 0.00001 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0.00001 -0.00023 0.00007 -0.00010 -0.00005 -0.00001 -0.00008 0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00009 0.00000 -0.00001 0.00005 -0.00003 -0.00014 -0.00002 0.00005 -0.00004 -0.00002 -0.00006 0.00005 0.00001 -0.00001 -0.00017 0.00004 0.00006 0.00003 0.00006 0.00001 -0.00005 0.00004 -0.00008 0.00003 0.00005 -0.00013 0.00010 0.00004 -0.00004 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00012 0.00010 0.00001 0.00005 -0.00006 -0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00001 0.00007 -0.00008 -0.00004 0.00009 -0.00004 -0.00005 -0.00010 0.00015 -0.00014 0.00005 0.00009 0.00017 -0.00004 0.00035 0.00014 0.00159 0.00165 0.00164 0.00139 0.00145 0.00144 -0.00036 -0.00038 -0.00018 -0.00021 -0.00015 -0.00008 0.00004 0.00011 0.00008 0.00010 -0.00014 -0.00012 0.00101 0.00088 0.00083 0.00070 0.00095 0.00082 -0.00001 -0.00008 -0.00009 -0.00016 0.00000 0.00000 0.00009 0.00009 0.00019 0.00026 0.00021 0.00028 -0.00028 -0.00025 -0.00015 -0.00013 0.00027 0.00021 0.00015 0.00009 0.00007 -0.00003 0.00005 -0.00006 -0.00008 -0.00003 -0.00007 -0.00003 0.00004 -0.00001 0.00014 0.00010 0.00007 0.00003 0.00004 0.00000 -0.00006 -0.00005 0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00007 0.00005 -0.00004 0.00003 -0.00005 3.44518 2.36819 2.36820 2.69168 2.77821 2.66333 2.69756 2.65410 2.88533 2.09177 2.09270 2.78909 2.65986 2.97343 2.67492 2.67805 2.68343 2.06614 2.67391 2.06918 2.67951 2.07072 2.67160 2.07321 2.66659 2.07073 2.06789 2.65933 2.06672 2.66308 2.06675 2.19881 1.93549 2.14821 1.92383 2.24529 2.11405 1.99050 1.91019 1.83470 1.92131 1.92378 1.87862 1.88698 2.11067 2.28554 2.19902 2.23907 1.84509 2.10040 2.10573 2.07653 2.27415 2.17567 1.83337 2.04977 2.12754 2.10574 2.06898 2.09257 2.12163 2.12803 2.07345 2.08169 2.11182 2.09368 2.07767 2.10931 2.09314 2.08073 2.09486 2.09859 2.08973 2.06993 2.11031 2.10294 2.07311 2.10896 2.10111 2.07852 2.07901 2.12565 3.10014 -0.03602 -0.00258 -3.13874 1.18011 -0.98062 -2.99396 -2.00484 2.11762 0.10428 3.13845 -0.00102 0.03440 -3.10506 0.00524 -3.13550 -3.14131 0.00114 3.13251 -0.02681 -0.00314 3.12073 -2.35557 0.82089 -0.20085 2.97561 1.86889 -1.23784 3.13548 -0.00557 -0.00709 3.13505 0.00157 3.14153 -3.13894 0.00101 0.00673 -3.13536 -3.13705 0.00404 -3.10572 0.02931 0.00158 3.13661 3.10959 -0.02799 0.00240 -3.13519 0.00254 3.13963 -3.12157 0.01553 -0.00217 3.14147 3.14109 0.00154 0.00011 3.13967 -3.13697 0.00259 -0.00497 3.13950 -3.14006 0.00441 -0.00285 -3.14053 3.13477 -0.00292 -3.13618 0.00453 0.00255 -3.13992 3.14003 -0.00068 -0.00545 3.13703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.006114 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.965813e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 8 10 5 6 8 7 11 9 20 21 10 12 10 14 15 13 22 16 23 16 24 17 25 18 26 27 19 28 19 29 1.8232 1.2532 1.2532 1.4244 1.4701 1.4094 1.4275 1.4045 1.5269 1.1069 1.1074 1.476 1.4075 1.5736 1.4155 1.4172 1.42 1.0934 1.415 1.095 1.4179 1.0958 1.4138 1.0971 1.4111 1.0958 1.0943 1.4072 1.0937 1.4093 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 4 4 7 4 4 4 9 9 20 5 5 10 2 2 4 6 6 14 3 3 7 5 5 13 7 7 16 11 11 16 9 9 17 9 9 18 12 12 13 14 14 19 15 15 19 1 1 17 4 4 4 5 5 5 6 6 6 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 6 8 8 7 11 11 9 20 21 20 21 21 10 12 12 4 10 10 14 15 15 7 8 8 13 22 22 16 23 23 16 24 24 17 25 25 18 26 26 13 27 27 19 28 28 19 29 29 17 18 18 125.9799 110.8973 123.0841 110.2307 128.6429 121.1256 114.048 109.4554 105.1183 110.0794 110.223 107.6341 108.1156 120.9353 130.9491 125.9993 128.2876 105.713 120.3516 120.644 118.9746 130.301 124.6566 105.0424 117.4432 121.9005 120.6485 118.5427 119.9021 121.5551 121.9268 118.7972 119.2756 120.9995 119.9605 119.039 120.8548 119.9311 119.2138 120.0262 120.2365 119.7372 118.601 120.9068 120.4919 118.7836 120.8403 120.3757 119.0981 119.116 121.7858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 20 20 21 21 5 5 12 12 5 5 10 10 2 2 4 4 6 6 15 15 6 6 14 14 5 5 22 22 7 7 23 23 11 11 24 24 9 9 25 25 9 9 26 26 14 14 28 28 15 15 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 11 7 11 9 20 21 9 20 21 2 10 2 10 10 12 10 12 13 22 13 22 14 15 14 15 14 15 3 8 3 8 16 23 16 23 3 7 3 7 17 25 17 25 18 26 18 26 16 24 16 24 13 27 13 27 12 27 12 27 19 28 19 28 19 29 19 29 1 18 1 18 1 17 1 177.6154 -2.0619 -0.1674 -179.8448 67.5239 -56.2798 -171.6352 -114.9484 121.248 5.8925 179.8405 -0.0366 1.9818 -177.8953 0.3086 -179.6463 -179.9858 0.0593 179.4748 -1.5421 -0.1715 178.8116 -135.0221 46.9831 -11.5556 170.4497 107.0248 -70.97 179.6504 -0.3146 -0.4007 179.6342 0.0897 179.9962 -179.8536 0.0528 0.3747 -179.6578 -179.752 0.2155 -177.9285 1.6939 0.0994 179.7219 178.1509 -1.6161 0.1289 -179.6382 0.1414 179.8896 -178.8551 0.8931 -0.1197 179.9947 179.9755 0.0898 0.0037 179.8899 -179.7433 0.1429 -0.2884 179.8784 -179.9142 0.2525 -0.16 -179.9367 179.6087 -0.1681 -179.687 0.258 0.1469 -179.9081 179.9081 -0.0368 -0.314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:16,13,12,11,14,15,17,18,6,9,19,7,5,10,8,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s6;s3s7s8;s5;s7;s11;s9;s9;s12s13;s14;s15;s1s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.181182 0.000000 8.878789 3.037041 0.000000 6.697724 2.326527 3.545272 0.000000 7.187611 3.494179 3.547650 1.421077 0.000000 6.009841 2.933194 4.934534 1.479307 2.569491 0.000000 8.014015 3.591422 2.436298 2.329460 1.432338 3.752738 0.000000 7.184525 1.198710 2.461520 1.434723 2.353537 2.568336 2.413763 0.000000 4.499561 3.556565 5.589815 2.470930 3.329337 1.510355 4.454387 3.335792 0.000000 8.093543 2.537060 1.194056 2.404941 2.375935 3.842832 1.471267 1.586673 4.550990 0.000000 7.301662 4.804211 4.824286 2.543576 1.392753 3.152619 2.461103 3.712033 3.737296 3.697056 0.000000 8.854818 4.946601 3.164622 3.638139 2.446408 4.982765 1.388818 3.787741 5.605266 2.591600 2.853172 0.000000 8.219933 5.869666 5.196414 3.760859 2.390016 4.542509 2.781678 4.700651 5.052253 4.235349 1.403374 2.433917 0.000000 3.989364 4.915580 6.642702 3.466203 3.896532 2.528480 5.138529 4.543095 1.401620 5.550055 3.809663 6.071700 5.001089 0.000000 3.988040 3.296806 5.547642 3.144096 4.151836 2.517733 4.970233 3.440328 1.404569 4.708403 4.826512 6.180761 6.061842 2.431297 0.000000 8.942491 5.935971 4.536611 4.187207 2.783458 5.292561 2.401266 4.739134 5.844963 3.821263 2.448615 1.402848 1.398853 6.003274 6.644840 0.000000 2.694360 5.824865 7.522830 4.658435 5.042642 3.813486 6.151852 5.557338 2.427107 6.510659 4.935505 7.007968 5.974098 1.398125 2.809078 6.920981 0.000000 2.695973 4.532601 6.567607 4.420511 5.241041 3.805045 6.008408 4.691445 2.428305 5.803014 5.758793 7.100279 6.888846 2.810592 1.395715 7.484533 2.444700 0.000000 1.725580 5.643625 7.468774 5.020610 5.595333 4.284273 6.512056 5.594267 2.773982 6.597669 5.782197 7.455767 6.830136 2.404157 2.402763 7.589774 1.396292 1.397797 0.000000 6.511786 3.909642 5.637144 2.124557 2.763458 1.113429 4.111080 3.418944 2.184433 4.493738 2.894574 5.176959 4.274032 2.656434 3.441637 5.231125 4.046206 4.601733 4.815291 0.000000 6.470010 2.640821 5.144032 2.110582 3.417999 1.120822 4.415081 2.705596 2.166080 4.187469 4.151963 5.726582 5.522101 3.327289 2.742887 6.181417 4.501394 4.085093 4.777141 1.789187 0.000000 6.931332 5.191253 5.715805 2.870250 2.169494 2.937275 3.454297 4.234249 3.414855 4.544685 1.085106 3.938198 2.169491 3.210842 4.687531 3.430486 4.384520 5.561663 5.413223 2.390267 3.963412 0.000000 9.606050 5.411668 3.038759 4.485795 3.440331 5.900916 2.156718 4.342358 6.510390 2.889929 3.945211 1.092043 3.428047 7.050479 6.941534 2.177250 7.928875 7.828602 8.266846 6.176766 6.560431 5.030232 0.000000 8.561163 6.873604 6.284473 4.678252 3.380535 5.251375 3.874298 5.726035 5.669022 5.327011 2.154612 3.417921 1.092729 5.371291 6.771941 2.156364 6.264251 7.503976 7.260726 4.814714 6.261595 2.486122 4.323784 0.000000 4.846845 5.462730 6.984320 3.655718 3.831713 2.743466 5.187271 4.937596 2.167274 5.827351 3.397048 5.989225 4.534458 1.089059 3.420963 5.704942 2.152684 3.899644 3.391216 2.419100 3.628907 2.563345 7.034124 4.738500 0.000000 4.857473 2.473672 4.991338 3.081548 4.271024 2.715327 4.875226 2.938205 2.167854 4.299936 5.202545 6.173873 6.428339 3.421607 1.094984 6.844741 3.904032 2.161789 3.399840 3.781473 2.607061 5.218949 6.828054 7.252335 4.323921 0.000000 9.756163 6.967171 5.297542 5.274887 3.871950 6.369262 3.388628 5.775635 6.882075 4.734349 3.427457 2.159001 2.157532 6.951368 7.674165 1.088625 7.797735 8.449097 8.487908 6.263081 7.265167 4.319447 2.503517 2.475499 6.605163 7.892325 0.000000 2.844550 6.867399 8.421002 5.531518 5.738696 4.693863 6.875304 6.524878 3.418702 7.385322 5.395604 7.594944 6.295534 2.167212 3.898747 7.328456 1.089715 3.429161 2.164905 4.738719 5.432388 4.743276 8.538236 6.406069 2.488121 4.993715 8.118480 0.000000 2.847563 4.846279 6.863083 5.174929 6.045177 4.682312 6.647130 5.184339 3.420867 6.255269 6.685104 7.745057 7.774956 3.900998 2.165770 8.250271 3.429870 1.090447 2.167274 5.564242 4.816005 6.573791 8.372794 8.440052 4.990037 2.499041 9.199390 4.324990 0.000000 0.5979476 0.1913691 0.1676032 -10.01030 -9.97839 -9.96884 -9.96357 -9.93702 -9.93500 -9.93243 -9.93104 -9.93070 -9.92608 -9.92549 -9.92363 -9.92362 -9.91948 -9.19281 -7.01807 -7.00476 -7.00411 -1.02201 -1.00522 -0.90826 -0.83829 -0.80747 -0.78649 -0.74239 -0.71513 -0.70340 -0.68934 -0.65790 -0.62194 -0.58139 -0.57478 -0.55342 -0.54272 -0.53072 -0.48609 -0.47885 -0.46903 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1.093677 3.449009 2.176769 4.738423 5.304840 4.643266 9.325406 6.594427 2.508171 5.019661 8.710254 0.000000 2.922518 5.852050 7.254147 5.079382 5.519912 4.740804 6.302738 5.624213 3.453871 6.406785 5.710855 7.162406 6.642321 3.920363 2.183921 7.310673 3.447892 1.093691 2.177416 5.600059 5.038204 5.456591 7.914153 7.083073 5.017410 2.506609 8.159231 4.346335 0.000000 0.6104321 0.1800411 0.1584301 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8416 LenP2D= 27767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.13D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.40542145157 -1241.25337176953 0.152049682046 -1241.63685545594 -0.383483686412 -1241.67299416758 -0.036138711645 -1241.74394729250 -0.070953124919 -1241.74970449288 -0.005757200373 -1241.75088312532 -0.001178632442 -1241.75099593979 -0.000112814472 -1241.75103702693 -0.000041087137 -1241.75092566979 0.000111357139 -1241.75092533006 0.000000339727 -1241.75092592709 -0.000000597023 -1241.75092606263 -0.000000135541 -1241.75092608291 -0.000000020288 -1241.75092608508 -0.000000002161 -1241.75092608521 -0.000000000132 -1241.75092608520 0.000000000008 -1241.75092608526 -0.000000000063 -1241.75092609 18 1.237621160448e+03 -5.728070373985e+03 1.841820338561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63429530e-01 -2.09058792e+00 -8.61614825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.037029412 -0.008395277 0.025670685 -0.034869826 0.074039332 -0.009101720 0.048161604 0.062126340 0.046754874 0.003811716 0.000496040 0.002301318 0.001549976 0.019286223 0.002837637 0.005128900 0.008299910 -0.010251292 -0.005688897 -0.001057936 -0.004444618 0.028416710 -0.078232415 -0.001281764 0.006195499 -0.000665952 -0.009010481 -0.050480835 -0.056356904 -0.047035228 -0.006547207 0.001541877 -0.004474743 0.008671113 0.001392096 0.006896553 -0.000619407 -0.012072995 -0.002733910 0.001045585 -0.003183017 -0.001898851 0.002889835 0.009755067 0.000553020 0.010470787 -0.005790720 0.006853613 -0.000872859 -0.007696479 -0.001175330 -0.000425367 0.006437134 0.003092993 0.017613234 0.003626938 -0.012418650 0.000486594 0.003181949 0.004920382 0.003934236 -0.005982631 0.006602364 -0.003697845 -0.002625763 -0.003419687 0.001421266 0.001217050 0.001317819 0.000088889 -0.002118969 -0.000219952 0.001817455 -0.003255833 -0.003235177 -0.000445509 0.000175146 -0.000679614 0.002496574 -0.002961225 0.001442234 -0.001911677 -0.002430005 0.000734128 -0.001611129 0.001251018 0.001403399 0.078232415 0.019873463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.76894499171 -1241.76901994748 -0.000074955776 -1241.76901885616 0.000001091322 -1241.76918426407 -0.000165407912 -1241.76918394595 0.000000318120 -1241.76918453361 -0.000000587656 -1241.76918481413 -0.000000280521 -1241.76918482216 -0.000000008031 -1241.76918482434 -0.000000002179 -1241.76918482456 -0.000000000219 -1241.76918482458 -0.000000000019 -1241.76918482456 0.000000000019 -1241.76918482 12 1.236692194218e+03 -5.685598582791e+03 1.821016701825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712659 -18.785997 -18.776856 -14.072826 -10.026285 -10.012731 -9.983871 -9.981661 -9.968278 -9.943685 -9.943501 -9.942247 -9.939082 -9.938735 -9.936899 -9.936040 -9.935579 -9.932624 -9.932154 -9.191662 -7.017443 -7.003711 -7.003319 -0.992640 -0.970267 -0.915074 -0.824887 -0.806181 -0.780540 -0.745933 -0.715187 -0.706319 -0.696280 -0.663629 -0.628112 -0.585620 -0.579630 -0.557476 -0.544191 -0.534718 -0.490707 -0.476526 -0.473652 -0.448079 -0.434552 -0.433898 -0.429005 -0.422906 -0.415763 -0.404197 -0.397082 -0.393742 -0.384697 -0.378805 -0.362863 -0.356240 -0.354638 -0.351233 -0.338426 -0.337554 -0.333058 -0.300749 -0.292138 -0.278287 -0.263368 -0.260442 -0.254944 -0.233785 -0.220026 -0.213581 -0.142972 -0.067833 -0.067045 -0.063683 -0.043238 -0.024568 0.015436 0.057738 0.073684 0.075282 0.079332 0.088864 0.095060 0.105772 0.112440 0.116710 0.118314 0.129499 0.135902 0.143537 0.150390 0.154582 0.155334 0.170786 0.185067 0.190511 0.195938 0.208573 0.223869 0.234084 0.235219 0.245297 0.258053 0.261266 0.269045 0.277766 0.280362 0.285758 0.289489 0.301113 0.309316 0.310763 0.319909 0.321898 0.331396 0.335642 0.342216 0.343659 0.351145 0.356344 0.359378 0.370580 0.373706 0.384351 0.386820 0.396592 0.399984 0.403127 0.406989 0.412148 0.416042 0.427412 0.436829 0.443574 0.460598 0.470289 0.477111 0.480212 0.501327 0.507908 0.519408 0.521838 0.536177 0.576777 0.589530 0.591339 0.602432 0.607699 0.612698 0.618282 0.640162 0.657723 0.662826 0.678559 0.682921 0.685356 0.720420 0.735576 0.753617 0.773653 0.779188 0.791609 0.811304 0.828097 0.836325 0.856556 0.878821 0.902400 0.914283 0.914519 0.933966 0.948903 0.971985 0.985193 0.995906 1.005147 1.031031 1.048129 1.066794 1.074344 1.096140 1.114404 1.128704 1.166815 1.170130 1.195212 1.249666 1.280517 1.307613 1.367632 1.440725 1.447855 1.528234 1.664351 1.703065 5.865482 5.896577 5.900730 8.792940 22.237578 22.282512 22.462806 22.486418 22.495477 22.546968 22.558185 22.571499 22.581303 22.628088 22.653976 22.673952 22.676236 22.752557 22.758884 31.515768 41.517472 41.536526 217.693978 137.016894 29.116718 29.116879 22.044415 15.955469 15.954161 15.953762 15.956660 15.957115 15.956264 15.955418 15.954876 15.954519 15.951455 15.954795 15.954819 15.954744 15.954545 15.955975 21.398096 20.479065 20.497531 20.497624 2.438109 2.720284 2.061641 1.794949 1.630720 2.129823 1.726894 1.714972 1.616260 1.888624 1.797716 1.809216 1.560076 1.547595 1.650425 1.556186 1.400319 1.411698 1.393573 1.342208 1.423982 1.531949 1.480515 1.277943 1.417999 1.419316 1.213627 1.701642 1.583686 2.151192 1.900830 1.221572 1.287281 1.508346 1.660847 1.512167 1.689159 1.422962 1.677474 1.569954 2.383364 2.398850 1.303854 1.143072 1.704157 1.691847 2.385424 1.973360 1.519014 1.440137 1.567274 1.667676 2.649514 2.208379 1.762220 1.312586 1.490261 1.340172 1.801210 1.570960 1.249473 1.559510 1.231773 1.304951 1.311034 1.437627 1.365167 1.519621 1.545955 2.011352 1.625150 1.441154 1.009256 1.323616 1.662742 1.453331 1.456963 1.581033 1.434824 2.013043 1.394109 1.517595 1.432417 1.448364 1.651604 1.549200 1.889404 1.349143 2.099998 1.526062 1.545320 1.730974 1.864889 1.827054 1.534652 1.946841 1.861184 1.872235 1.794981 1.715629 1.937096 1.891027 1.838252 2.035967 1.938046 1.760540 2.240379 2.167043 2.006902 1.772556 1.891864 2.036713 1.830429 2.293677 2.028537 2.129086 2.500412 2.240022 2.185194 2.686301 2.109313 2.437516 2.804523 3.007997 2.278925 2.322131 2.606989 2.250570 2.731975 2.509404 2.761688 2.772552 2.750756 2.504719 2.592932 2.497058 2.579863 2.666469 2.634162 2.580673 2.481840 2.564160 2.648536 2.703966 2.888939 2.958477 2.874041 2.824170 3.052308 2.819781 3.011611 2.976800 3.039084 2.962535 3.077605 3.000361 3.046783 3.091692 2.785464 2.633668 2.999196 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0.00789 -0.02156 -0.12392 -0.07127 0.71635 -0.87041 -0.13147 -0.88199 -0.78547 -2.15939 -0.55684 0.62760 -0.03398 0.11915 0.31808 -0.78525 0.67411 0.36985 1.84306 0.62686 -2.45050 -0.05948 0.05093 1.73864 -0.13377 2.47691 -0.20278 0.12909 -0.15147 -0.00408 0.09499 -0.03982 -0.25143 -0.05410 -0.04709 0.00736 -0.06582 0.04357 0.13858 -0.03633 0.00658 -0.01141 0.00220 0.01458 0.00901 -0.00622 0.07820 0.02736 0.01857 -0.00238 0.01208 -0.05139 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97460 1.01040 1.08846 0.92796 1.78919 1.80125 1.79706 0.22851 0.22764 0.22784 0.74923 0.90192 0.84996 0.70959 0.94080 0.85626 1.13256 0.85910 0.98200 0.85226 1.20290 1.10477 1.05575 0.38176 0.25485 0.34865 1.13258 0.85906 0.98622 0.85626 1.11539 1.20451 1.02956 0.30382 0.30892 0.33825 1.15917 0.83099 0.81795 0.73290 1.01793 0.97339 1.09779 0.20934 0.07308 0.33463 1.17438 0.81384 0.76682 0.33954 0.86274 0.90794 0.80575 -0.02998 -0.10945 0.11933 1.17425 0.81418 0.72708 0.72090 0.79461 0.98775 0.88094 0.06742 0.26500 0.14879 1.17424 0.81390 0.74671 0.45203 0.89088 0.90244 0.85446 -0.05360 -0.09760 0.14267 1.17455 0.81396 0.78998 0.29016 0.85678 0.83837 0.78584 0.15216 0.08575 0.15016 1.17439 0.81403 0.75637 0.37737 0.85772 0.85200 0.87731 -0.03190 -0.06506 -0.15389 1.17458 0.81373 0.78440 0.40529 0.82799 0.90419 0.74921 0.15412 0.07552 0.17035 1.17432 0.81410 0.74944 0.52573 0.90706 0.89876 0.82948 0.16370 0.04014 0.21572 1.17441 0.81402 0.75783 0.55830 0.89332 0.92163 0.78437 0.17448 0.07202 0.18300 1.17446 0.81411 0.76096 0.54399 0.86425 0.94297 0.77697 0.03181 0.13066 0.15639 1.17439 0.81406 0.75132 0.56156 0.86868 0.85136 0.89352 0.13716 0.17480 0.21924 1.17438 0.81403 0.75269 0.55870 0.87341 0.86141 0.87920 0.14277 0.21216 0.08116 1.17439 0.81418 0.75274 0.53647 0.88196 0.91389 0.81622 0.10922 0.03977 0.20999 1.17438 0.81409 0.75345 0.52353 0.88168 0.86785 0.86662 0.12939 0.18610 0.00257 1.17438 0.81407 0.75394 0.52849 0.86291 0.84459 0.90794 0.04608 0.08677 0.18803 1.17452 0.81399 0.75156 0.64941 0.78245 0.88142 0.86596 0.05120 0.10036 0.04435 0.51193 0.24579 0.50278 0.22703 0.51302 0.22560 0.51134 0.21622 0.51440 0.25080 0.51475 0.24518 0.51344 0.23310 0.51413 0.24511 0.51128 0.23026 0.51087 0.22943 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.048528 -0.174601 -0.134569 -0.247166 0.349082 -0.580921 0.173870 0.062284 0.541664 -0.059379 -0.318434 -0.333388 -0.196567 -0.446068 -0.349907 -0.248836 -0.199657 -0.207215 -0.115208 0.242277 0.270188 0.261384 0.272441 0.234801 0.240074 0.253460 0.240762 0.258456 0.259700 0.00000 -1.77851969e-01 -2.33128063e+00 -3.43863205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4521 -5.9255 -0.8740 6.0067 -126.4743 -126.4461 -111.0804 -15.4493 7.6323 6.3492 -5.1407 -5.1125 10.2532 -15.4493 7.6323 6.3492 158.7600 -54.3629 -8.2957 1.9270 -33.3824 -0.6941 32.2113 8.7581 13.8677 -26.8208 -6557.5223 -1827.0284 -807.2187 -604.3307 308.1532 -589.7413 220.3279 155.6637 200.7624 -1391.7674 -1153.0095 -430.0196 62.4940 96.6717 -152.1856 0 -1241.7691848 3.69E-9 2.415E-5 -3.8219868,-3.8010229,7.6230097,-11.4861714,5.6744577,4.7204816 C01 [X(C15H10Cl1N1O2)] -0.177852 -2.3312806 -0.3438632 @ 0.000025421 0.000013934 -0.000013748 0.000001521 -0.000028549 -0.000013154 -0.000014698 -0.000031119 -0.000025589 -0.000005593 0.000007999 0.000008205 0.000004314 -0.000057339 -0.000019224 -0.000046890 -0.000021940 -0.000026142 0.000035386 0.000039605 0.000000711 0.000067005 0.000026767 0.000014937 -0.000001077 0.000053059 0.000059024 -0.000033213 0.000024845 -0.000011270 0.000007926 -0.000006916 0.000011626 -0.000009815 -0.000046439 0.000001432 -0.000008955 0.000006013 -0.000007838 -0.000030536 -0.000023909 -0.000002308 0.000024461 0.000002093 -0.000042638 0.000004721 0.000028924 -0.000000320 0.000008098 -0.000018265 -0.000021829 -0.000069982 -0.000044181 0.000023068 0.000021830 0.000053490 0.000045979 0.000005380 -0.000011898 0.000002976 0.000000021 -0.000007977 -0.000007095 0.000001068 0.000004530 0.000006953 0.000000329 0.000010028 -0.000009140 0.000001664 0.000000679 0.000013861 -0.000002666 0.000002530 0.000008309 0.000005303 0.000003320 -0.000009362 -0.000005075 -0.000003924 -0.000003040 -0.000003365 0.000009148 0.000020846 0.000017417 0.000015493 -0.000005228 261.61899999999986 AuxInfo=1/0/N:16,13,12,11,14,15,17,18,6,9,19,7,5,10,8,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s6;s3s7s8;s5;s7;s11;s9;s9;s12s13;s14;s15;s1s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000277990 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:16,13,12,11,14,15,17,18,6,9,19,7,5,10,8,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s6;s3s7s8;s5;s7;s11;s9;s9;s12s13;s14;s15;s1s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24838.inp" -scrdir="/scratch/" chk=000277990-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277990 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000181 0.000056 0.029585 0.012864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.429601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.1204924290 218 508 218 70 70 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 29 29 29 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 0 261.61899999999986 AuxInfo=1/0/N:16,13,12,11,14,15,17,18,6,9,19,7,5,10,8,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s6;s3s7s8;s5;s7;s11;s9;s9;s12s13;s14;s15;s1s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.153955 0.000000 9.729754 3.063103 0.000000 6.916915 2.373404 3.580243 0.000000 7.207010 3.541268 3.578041 1.424351 0.000000 6.166135 2.956721 4.955675 1.470088 2.578817 0.000000 8.291571 3.643275 2.478249 2.339348 1.427451 3.759084 0.000000 7.841886 1.253200 2.507899 1.409354 2.333907 2.531676 2.420783 0.000000 4.639723 3.997630 5.889403 2.514330 3.259371 1.526866 4.513128 3.593944 0.000000 8.708159 2.547641 1.253208 2.379853 2.350795 3.807876 1.475952 1.573594 4.739564 0.000000 6.883919 4.860137 4.869305 2.549494 1.404508 3.166718 2.466365 3.699836 3.463170 3.689326 0.000000 9.016031 5.013788 3.210811 3.668677 2.466671 5.012693 1.407528 3.814304 5.626368 2.623478 2.877035 0.000000 7.742037 5.942105 5.253465 3.784557 2.414021 4.572955 2.797094 4.710195 4.816512 4.251077 1.420034 2.453730 0.000000 4.105876 5.322307 7.195583 3.699521 4.206190 2.553240 5.577108 4.908385 1.415469 6.001574 3.973766 6.545120 5.242204 0.000000 4.106321 4.076445 5.789757 3.027918 3.702726 2.558460 4.687897 3.759362 1.417217 4.773783 4.064884 5.762957 5.259999 2.440406 0.000000 8.760106 6.017444 4.595197 4.226495 2.817512 5.335880 2.426251 4.768509 5.744623 3.855857 2.481265 1.415013 1.417937 6.396156 6.000799 0.000000 2.792793 6.423887 8.225439 4.885564 5.274699 3.859288 6.589146 6.037125 2.462450 7.061205 4.909325 7.453026 6.018038 1.413785 2.830280 7.197839 0.000000 2.794752 5.424991 7.013661 4.390267 4.873947 3.859440 5.843882 5.134740 2.459834 6.038695 4.978348 6.764919 6.027829 2.826707 1.411051 6.840049 2.460848 0.000000 1.823187 6.442495 8.122802 5.138036 5.530372 4.342985 6.680078 6.105526 2.816540 7.052727 5.325656 7.528531 6.355548 2.425673 2.427398 7.378924 1.407232 1.409311 0.000000 6.629813 3.727969 5.545994 2.114346 2.870707 1.106927 4.133422 3.250331 2.171894 4.376592 3.137557 5.261680 4.509941 2.638212 3.461316 5.407558 4.048960 4.628944 4.837359 0.000000 6.612072 2.451765 5.034703 2.058325 3.412840 1.107404 4.368691 2.533341 2.174083 4.044898 4.205546 5.719325 5.586377 3.194557 2.944115 6.225102 4.425493 4.244612 4.822519 1.787267 0.000000 6.222136 5.248208 5.765851 2.877784 2.188855 2.955094 3.467285 4.221250 2.984140 4.538204 1.093363 3.970187 2.189723 3.143376 3.811311 3.469075 4.057979 4.593770 4.677600 2.743234 4.057321 0.000000 9.922857 5.464411 3.070041 4.510645 3.456229 5.924014 2.171795 4.367453 6.585873 2.925399 3.971839 1.094959 3.456215 7.575750 6.616957 2.196096 8.472689 7.614547 8.468341 6.222200 6.526992 5.065032 0.000000 7.800601 6.947172 6.345088 4.701736 3.406545 5.283575 3.892829 5.734808 5.353339 5.345088 2.171716 3.441207 1.095778 5.516372 5.850875 2.175055 6.145648 6.444312 6.564547 5.096280 6.349556 2.505365 4.358374 0.000000 4.962600 5.681980 7.563751 3.986080 4.440588 2.759622 5.858823 5.253438 2.181337 6.344818 4.082743 6.791181 5.331583 1.097099 3.437940 6.560174 2.169838 3.923779 3.417741 2.385596 3.394347 3.142476 7.848487 5.522267 0.000000 4.962941 3.377589 4.967589 2.798341 3.552496 2.766448 4.249625 3.137447 2.181508 4.083830 4.239436 5.382192 5.362971 3.436230 1.095785 5.857189 3.926032 2.168208 3.419179 3.824487 2.961318 4.260314 6.111800 6.105352 4.348197 0.000000 9.509407 7.056146 5.366868 5.320168 3.911590 6.417651 3.423853 5.815061 6.773939 4.784553 3.463956 2.181561 2.178827 7.352061 6.992362 1.094285 8.075083 7.740332 8.235800 6.450320 7.317562 4.360851 2.539106 2.496580 7.496225 6.856136 0.000000 2.922172 7.424968 9.230262 5.821541 6.133580 4.738939 7.486699 7.029318 3.456057 8.041678 5.601395 8.278401 6.623500 2.187083 3.923930 7.891018 1.093677 3.449009 2.176769 4.738423 5.304840 4.643266 9.325407 6.594427 2.508172 5.019661 8.710254 0.000000 2.922518 5.852050 7.254147 5.079381 5.519911 4.740804 6.302738 5.624212 3.453870 6.406785 5.710855 7.162405 6.642321 3.920362 2.183920 7.310673 3.447891 1.093690 2.177416 5.600058 5.038204 5.456591 7.914153 7.083073 5.017410 2.506608 8.159230 4.346335 0.000000 C15H10ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:16,13,12,11,14,15,17,18,6,9,19,7,5,10,8,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s6;s3s7s8;s5;s7;s11;s9;s9;s12s13;s14;s15;s1s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6104321 0.1800411 0.1584301 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8416 LenP2D= 27767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.13D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.43179564219 -1241.17146061096 0.260335031223 -1241.65730456089 -0.485843949922 -1241.70313190766 -0.045827346774 -1241.75987560804 -0.056743700379 -1241.76737059079 -0.007494982749 -1241.76891639854 -0.001545807750 -1241.76910515638 -0.000188757838 -1241.76915648603 -0.000051329651 -1241.76915950212 -0.000003016097 -1241.76916318909 -0.000003686970 -1241.76916311356 0.000000075534 -1241.76916334728 -0.000000233724 -1241.76916351368 -0.000000166395 -1241.76916357639 -0.000000062711 -1241.76916357846 -0.000000002067 -1241.76916357867 -0.000000000212 -1241.76916357869 -0.000000000021 -1241.76916357867 0.000000000018 -1241.76916358 19 1.236692335186e+03 -5.685598747327e+03 1.821016756133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 5.25D+02 1.36D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 1.28D+02 1.58D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 5.07D-01 9.91D-02. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 6.32D-04 2.78D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 2.27D-07 4.14D-05. 15 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 1.89D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 4.79D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.820 -17.641 185.436 -16.166 9.791 133.287 388.640 -72.822 417.527 -58.958 44.263 277.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.600S 2018-03-25T22:09:17.000+02:00 -100.71265 -18.78600 -18.77686 -14.07283 -10.02629 -10.01273 -9.98387 -9.98166 -9.96828 -9.94368 -9.94351 -9.94224 -9.93908 -9.93873 -9.93690 -9.93604 -9.93558 -9.93262 -9.93215 -9.19166 -7.01744 -7.00371 -7.00332 -0.99264 -0.97027 -0.91508 -0.82488 -0.80618 -0.78054 -0.74593 -0.71519 -0.70632 -0.69628 -0.66363 -0.62811 -0.58562 -0.57963 -0.55748 -0.54419 -0.53472 -0.49070 -0.47652 -0.47365 -0.44808 -0.43455 -0.43390 -0.42901 -0.42291 -0.41577 -0.40420 -0.39708 -0.39374 -0.38470 -0.37881 -0.36287 -0.35623 -0.35464 -0.35123 -0.33843 -0.33755 -0.33306 -0.30075 -0.29214 -0.27828 -0.26337 -0.26044 -0.25494 -0.23379 -0.22003 -0.21358 -0.14297 -0.06784 -0.06705 -0.06368 -0.04324 -0.02456 0.01543 0.05774 0.07368 0.07529 0.07931 0.08886 0.09506 0.10578 0.11244 0.11669 0.11831 0.12948 0.13589 0.14353 0.15039 0.15457 0.15533 0.17078 0.18502 0.19048 0.19592 0.20857 0.22385 0.23410 0.23520 0.24528 0.25806 0.26122 0.26906 0.27776 0.28037 0.28574 0.28951 0.30112 0.30928 0.31075 0.31991 0.32189 0.33145 0.33565 0.34221 0.34365 0.35113 0.35641 0.35937 0.37059 0.37368 0.38436 0.38679 0.39663 0.40002 0.40311 0.40699 0.41216 0.41605 0.42741 0.43683 0.44361 0.46059 0.47028 0.47712 0.48022 0.50129 0.50790 0.51940 0.52181 0.53617 0.57676 0.58950 0.59134 0.60243 0.60769 0.61267 0.61829 0.64012 0.65774 0.66281 0.67857 0.68290 0.68535 0.72044 0.73558 0.75361 0.77366 0.77920 0.79159 0.81129 0.82811 0.83632 0.85655 0.87883 0.90241 0.91427 0.91452 0.93398 0.94890 0.97200 0.98521 0.99591 1.00512 1.03099 1.04812 1.06678 1.07433 1.09618 1.11439 1.12871 1.16680 1.17012 1.19522 1.24963 1.28050 1.30756 1.36762 1.44070 1.44785 1.52819 1.66434 1.70307 5.86552 5.89664 5.90075 8.79296 22.23758 22.28251 22.46280 22.48642 22.49548 22.54697 22.55819 22.57150 22.58130 22.62809 22.65398 22.67395 22.67623 22.75256 22.75889 31.51576 41.51747 41.53652 217.69399 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.048516 -0.174570 -0.134576 -0.246924 0.348727 -0.581184 0.173995 0.062168 0.541796 -0.059373 -0.318351 -0.333407 -0.196546 -0.446121 -0.349931 -0.248860 -0.199608 -0.207236 -0.115172 0.242326 0.270253 0.261421 0.272437 0.234791 0.240107 0.253478 0.240774 0.258422 0.259681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N C C C C C C C C C C C C C C C -0.048516 -0.174570 -0.134576 -0.246924 0.348727 -0.068605 0.173995 0.062168 0.541796 -0.059373 -0.056931 -0.060970 0.038246 -0.206014 -0.096452 -0.008086 0.058814 0.052445 -0.115172 0.00000 -6.08861401e-01 1.99582717e+00 1.10960682e+00 2.19819567e+02 -1.76413138e+01 1.85436232e+02 -1.61664537e+01 9.79149253e+00 1.33287390e+02 -4.9833 -0.0022 -0.0019 0.0005 4.0907 6.4889 19.0480 29.2241 37.3052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9945 29.2065 37.2955 95.5133 102.9186 128.6381 158.4401 196.2597 228.9671 273.3643 293.0877 303.2878 318.4985 353.1948 390.7157 407.2409 411.8856 468.3901 470.1555 483.7976 540.1616 546.5982 597.2855 627.0518 638.8677 685.3334 692.0433 713.9879 726.4842 761.9539 788.1699 810.1814 829.9575 832.6987 848.8884 876.5697 914.0063 951.2097 961.2493 969.4811 992.2068 997.6373 1004.9134 1016.5782 1041.8968 1073.1831 1091.1915 1112.3355 1156.6422 1177.9402 1185.7459 1195.0953 1210.3145 1272.8354 1293.7024 1315.5704 1325.3035 1358.0138 1384.3726 1402.3050 1404.0252 1457.4978 1463.9270 1467.1413 1480.1570 1589.4720 1598.8185 1603.2259 1619.2007 1651.8842 1660.0595 2986.8758 3040.4725 3125.0002 3139.7043 3140.1680 3152.1749 3167.4907 3170.2290 3173.4899 3176.8786 5.3806 6.6213 5.9744 9.3851 8.8431 4.8471 7.0247 8.6470 4.3763 6.0172 6.6283 6.6360 7.9842 2.8051 4.7648 3.3686 4.3720 5.2690 6.5162 3.4898 7.2389 4.2023 6.2678 6.8943 5.3191 6.3678 5.5011 3.9538 3.9602 1.4979 3.0988 3.8963 1.8464 1.2786 3.7816 1.4716 4.2335 1.4114 1.4069 1.3763 1.3491 3.8377 3.2379 3.3717 2.5639 2.7808 2.1418 1.3715 1.7891 1.3819 1.1227 2.1253 2.9665 1.3783 1.3728 2.3050 2.2111 1.9973 4.6770 4.4467 2.2336 1.6390 2.8449 1.6663 2.1586 7.3480 7.4427 6.1595 8.1974 11.4270 11.7959 1.0589 1.1028 1.0900 1.0866 1.0897 1.0907 1.0951 1.0950 1.0962 1.0998 0.0011 0.0033 0.0049 0.0504 0.0552 0.0473 0.1039 0.1962 0.1352 0.2649 0.3355 0.3596 0.4772 0.2062 0.4286 0.3292 0.4370 0.6811 0.8487 0.4813 1.2444 0.7397 1.3174 1.5972 1.2791 1.7622 1.5523 1.1875 1.2315 0.5124 1.1342 1.5068 0.7493 0.5224 1.6056 0.6662 2.0838 0.7524 0.7659 0.7622 0.7825 2.2504 1.9265 2.0530 1.6398 1.8870 1.5025 0.9998 1.4102 1.1297 0.9301 1.7885 2.5603 1.3156 1.3537 2.3504 2.2882 2.1702 5.2811 5.1519 2.5942 2.0514 3.5922 2.1132 2.7863 10.9376 11.2093 9.3279 12.6627 18.3714 19.1526 5.5658 6.0066 6.2714 6.3112 6.3310 6.3850 6.4732 6.4839 6.5048 6.5396 1.7199 0.9552 1.3090 0.8523 0.1562 0.9563 0.2173 2.1292 0.7848 1.9998 1.7567 2.2004 2.5206 2.8324 3.0714 5.6161 7.6780 24.5846 10.5326 11.7567 2.7375 5.3249 11.8114 0.2923 6.4395 7.2177 0.9971 2.8629 13.6778 80.3065 20.4287 9.9465 41.4705 1.8260 27.7965 1.1525 8.1704 1.1344 3.3347 0.3089 0.3431 28.3630 55.0048 3.6205 2.0609 43.3116 27.9867 16.5448 16.3006 29.2463 1.5211 3.1352 1.3984 0.4681 16.7734 34.4145 81.3842 4.5232 3.1865 43.7315 2.1913 59.8962 8.4547 125.7395 65.6531 4.6438 86.4562 7.8617 407.0702 195.4834 35.0342 25.1788 9.0950 10.3718 2.5226 5.2274 3.8798 16.5325 4.6037 0.2814 11.7593 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.11 0.05 0.13 -0.04 0.10 0.11 0.00 0.12 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