Gaussian 09 GINC-KIMIK2069 CBGUSER 000259405 EM64L-G09RevD.01 21-Feb-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 239.59359999999987 0 1 AuxInfo=1/0/N:17,16,14,11,15,10,7,8,13,6,9,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:30ClOO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s5s6;s8;s8;s2s3s9;s1s10;s11;s13s14;s2;s16;s6;s7;s7;s4;s10;s11;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21414.inp" -scrdir="/scratch/" chk=000259405.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 000259405 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 10 10 11 11 13 14 14 15 16 16 16 17 17 17 13 12 16 12 5 7 21 9 7 8 9 18 19 20 10 11 12 13 22 14 23 15 15 24 25 17 26 27 28 29 30 1.7279 1.3717 1.4662 1.2067 1.3677 1.5133 1.024 1.3126 1.5596 1.5062 1.5311 1.1201 1.1053 1.108 1.405 1.4019 1.4806 1.3943 1.0893 1.399 1.0936 1.3968 1.3975 1.0909 1.0892 1.5133 1.1045 1.1057 1.0966 1.0977 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 5 5 7 4 7 7 7 8 8 9 4 4 4 6 6 19 6 6 10 5 5 6 8 8 13 8 8 14 2 2 3 1 1 10 11 11 15 13 13 14 2 2 2 17 17 26 16 16 16 28 28 29 2 4 4 4 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 16 7 21 21 9 8 9 18 9 18 18 6 19 20 19 20 20 10 11 11 6 12 12 13 22 22 14 23 23 3 9 9 10 15 15 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 117.8194 110.6821 114.1157 116.8841 110.6181 112.1665 100.7263 110.5037 114.9673 109.948 108.1596 103.5848 112.7287 107.9662 112.5479 111.845 108.0949 118.3042 121.9561 119.7338 113.657 124.0851 122.2504 118.7255 120.93 120.3442 120.341 120.3621 119.2928 123.314 108.4689 128.1949 118.7643 118.8637 122.3721 120.5695 119.6719 119.7585 118.2574 120.778 120.9644 109.8887 108.473 100.4742 112.8269 113.452 110.9329 111.46 111.6821 111.2482 107.7321 107.3829 107.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 7 21 5 5 5 21 21 21 4 4 8 8 8 9 9 9 18 18 18 7 7 9 9 18 18 7 7 8 8 18 18 6 6 11 11 6 6 10 10 5 5 6 6 8 8 22 22 8 8 23 23 1 1 10 10 11 11 24 24 2 2 2 26 26 26 27 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 16 16 16 5 5 7 7 7 7 7 7 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 9 17 26 27 9 9 6 19 20 6 19 20 6 12 4 19 20 4 19 20 4 19 20 10 11 10 11 10 11 5 12 5 12 5 12 13 22 13 22 14 23 14 23 2 3 2 3 1 15 1 15 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 -0.2886 178.1238 -76.853 46.9146 163.3269 -8.731 -143.0416 8.4547 -113.4785 127.1916 141.3793 19.4461 -99.8839 5.1962 -173.8215 -127.7253 -5.6713 116.2503 -4.9689 117.0851 -120.9933 109.2045 -128.7415 -6.8199 -83.0934 96.0242 162.6147 -18.2676 40.2893 -140.593 0.3051 179.3432 121.0886 -59.8733 -115.6276 63.4104 179.1166 -1.0734 -0.0212 179.7888 -179.3043 1.4368 -0.199 -179.4578 112.6673 -69.0209 -66.2688 112.043 -179.8805 0.1362 0.3083 -179.675 0.3112 -179.5967 179.5779 -0.33 179.9885 -0.1494 -0.0282 179.8339 -0.1961 179.9421 179.7117 -0.15 -171.2843 -50.7227 68.8954 67.5267 -171.9118 -52.2936 -59.7121 60.8495 -179.5323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7919 LenP2D= 25950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00391 0.00438 0.00503 0.00708 0.00816 0.01003 0.01500 0.02066 0.02074 0.02094 0.02109 0.02112 0.02126 0.02137 0.02146 0.02215 0.02320 0.04440 0.04855 0.05103 0.05522 0.05667 0.05743 0.05829 0.06074 0.06488 0.06872 0.07939 0.08997 0.11626 0.12458 0.13795 0.13947 0.15945 0.15983 0.15998 0.16002 0.16003 0.16034 0.16195 0.19828 0.20602 0.21933 0.22093 0.23477 0.24368 0.24415 0.24872 0.25001 0.25149 0.26131 0.26827 0.27451 0.28603 0.29864 0.30975 0.31590 0.31968 0.32413 0.32964 0.33071 0.33169 0.33218 0.33575 0.34004 0.34115 0.34418 0.34710 0.34901 0.35136 0.35176 0.36758 0.41701 0.41962 0.44110 0.44613 0.45748 0.46211 0.46766 0.49131 0.52110 0.62378 0.95584 RFO step: Lambda=-4.34966942D-08. 1 2 3 0.00197400 0.00000200 0.00000000 0.00000298 0.00000273 0.00000273 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 A52 A53 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 3.45627 2.67212 2.81980 2.37088 2.59219 2.82001 1.92403 2.52116 2.96762 2.89292 2.91754 2.08179 2.08335 2.09437 2.67593 2.68195 2.77637 2.65860 2.06851 2.66697 2.07165 2.65866 2.67397 2.06979 2.06648 2.89472 2.08723 2.08277 2.09027 2.08578 2.08404 2.02246 1.97807 2.04260 2.18001 1.89193 1.98095 1.75641 1.94024 1.95693 1.89682 1.93011 1.77643 1.94168 1.93057 1.96253 1.94623 1.90425 2.09534 2.10737 2.08047 1.97462 2.11629 2.19169 2.08114 2.10120 2.10075 2.10256 2.08900 2.09158 2.15235 1.89712 2.23354 2.07207 2.07465 2.13646 2.10634 2.09619 2.08064 2.05938 2.10710 2.11670 1.93156 1.89442 1.81073 1.94214 1.95576 1.92421 1.91590 1.93494 1.93172 1.89073 1.88873 1.90074 -0.05285 3.10749 -1.50709 0.62894 2.67534 0.17103 2.90925 -0.28202 -2.37592 1.78789 -2.98317 1.20611 -0.91327 0.02727 3.13413 -1.83477 0.24439 2.38973 0.25904 2.33820 -1.79965 2.30376 -1.90027 0.24507 -2.11890 1.01814 2.18851 -0.95764 0.04949 -3.09666 -0.19267 2.98543 1.91832 -1.18676 -2.24485 0.93325 3.13235 -0.02457 -0.00476 3.12151 -3.12983 0.02177 0.00724 -3.12434 3.03098 -0.09073 -0.14988 3.01159 3.13785 -0.00095 0.01157 -3.12723 -0.00404 -3.13926 3.12752 -0.00769 -3.13465 0.00266 0.00415 3.14146 -0.00162 -3.13891 3.13365 -0.00363 -3.05664 -0.96839 1.14279 1.11863 -3.07630 -0.96512 -1.04477 1.04349 -3.12852 -0.00005 -0.00002 -0.00001 0.00001 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-0.00004 -0.00143 0.00286 0.00207 0.00211 0.00210 -0.00265 -0.00261 -0.00262 0.00011 0.00060 -0.00203 -0.00198 -0.00199 -0.00179 -0.00174 -0.00176 -0.00188 -0.00183 -0.00185 0.00141 0.00138 0.00115 0.00112 0.00118 0.00115 0.00113 0.00061 0.00121 0.00069 0.00125 0.00074 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00008 -0.00003 0.00006 -0.00015 -0.00024 0.00041 0.00032 0.00005 0.00004 0.00004 0.00003 0.00006 0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00034 -0.00028 -0.00032 -0.00033 -0.00027 -0.00031 -0.00033 -0.00028 -0.00032 -0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00004 0.00008 0.00005 0.00003 -0.00003 -0.00002 -0.00006 -0.00003 0.00011 0.00005 -0.00007 0.00002 0.00003 -0.00008 0.00006 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0.00012 -0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00004 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00042 0.00077 0.00066 -0.00007 -0.00003 0.00014 -0.00017 0.00008 -0.00002 0.00000 0.00005 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00003 -0.00002 0.00014 -0.00009 -0.00003 0.00007 -0.00001 -0.00006 -0.00002 0.00000 0.00002 0.00005 0.00005 -0.00010 0.00003 0.00005 -0.00008 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00005 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00006 0.00006 -0.00004 -0.00003 -0.00012 -0.00020 -0.00046 -0.00044 -0.00046 -0.00140 0.00304 0.00206 0.00206 0.00203 -0.00281 -0.00280 -0.00284 0.00007 0.00054 -0.00196 -0.00195 -0.00193 -0.00180 -0.00179 -0.00177 -0.00179 -0.00178 -0.00176 0.00213 0.00177 0.00192 0.00156 0.00188 0.00152 0.00116 0.00068 0.00124 0.00075 0.00128 0.00079 -0.00015 -0.00021 0.00021 0.00014 0.00017 0.00014 -0.00019 -0.00022 0.00000 -0.00009 0.00053 0.00044 -0.00009 -0.00006 -0.00002 0.00001 0.00002 0.00005 0.00004 0.00007 -0.00008 0.00002 -0.00011 -0.00001 0.00013 0.00003 0.00010 0.00000 -0.00087 -0.00075 -0.00080 -0.00090 -0.00078 -0.00083 -0.00088 -0.00076 -0.00080 3.45611 2.67203 2.81977 2.37088 2.59205 2.81994 1.92401 2.52112 2.96774 2.89287 2.91758 2.08182 2.08338 2.09432 2.67589 2.68197 2.77641 2.65861 2.06853 2.66696 2.07164 2.65867 2.67395 2.06979 2.06649 2.89474 2.08723 2.08277 2.09027 2.08578 2.08405 2.02246 1.97849 2.04336 2.18067 1.89185 1.98092 1.75655 1.94008 1.95701 1.89680 1.93012 1.77648 1.94167 1.93053 1.96250 1.94619 1.90430 2.09532 2.10741 2.08045 1.97476 2.11620 2.19165 2.08120 2.10119 2.10069 2.10255 2.08900 2.09159 2.15241 1.89716 2.23344 2.07210 2.07470 2.13638 2.10635 2.09620 2.08061 2.05941 2.10708 2.11668 1.93149 1.89447 1.81075 1.94216 1.95578 1.92417 1.91592 1.93498 1.93167 1.89079 1.88869 1.90071 -0.05298 3.10729 -1.50755 0.62850 2.67488 0.16963 2.91229 -0.27996 -2.37385 1.78992 -2.98598 1.20331 -0.91610 0.02734 3.13467 -1.83672 0.24244 2.38780 0.25725 2.33641 -1.80142 2.30197 -1.90205 0.24331 -2.11677 1.01990 2.19043 -0.95608 0.05137 -3.09515 -0.19151 2.98611 1.91956 -1.18601 -2.24357 0.93404 3.13220 -0.02478 -0.00455 3.12165 -3.12967 0.02192 0.00705 -3.12456 3.03098 -0.09082 -0.14936 3.01203 3.13776 -0.00101 0.01156 -3.12722 -0.00402 -3.13921 3.12757 -0.00762 -3.13473 0.00268 0.00404 3.14145 -0.00149 -3.13888 3.13376 -0.00363 -3.05751 -0.96914 1.14199 1.11774 -3.07708 -0.96595 -1.04564 1.04273 -3.12933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.009471 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.632301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 10 10 11 11 13 14 14 15 16 16 16 17 17 17 13 12 16 12 5 7 21 9 7 8 9 18 19 20 10 11 12 13 22 14 23 15 15 24 25 17 26 27 28 29 30 1.829 1.414 1.4922 1.2546 1.3717 1.4923 1.0182 1.3341 1.5704 1.5309 1.5439 1.1016 1.1025 1.1083 1.416 1.4192 1.4692 1.4069 1.0946 1.4113 1.0963 1.4069 1.415 1.0953 1.0935 1.5318 1.1045 1.1022 1.1061 1.1037 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 5 5 7 4 7 7 7 8 8 9 4 4 4 6 6 19 6 6 10 5 5 6 8 8 13 8 8 14 2 2 3 1 1 10 11 11 15 13 13 14 2 2 2 17 17 26 16 16 16 28 28 29 2 4 4 4 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 16 7 21 21 9 8 9 18 9 18 18 6 19 20 19 20 20 10 11 11 6 12 12 13 22 22 14 23 23 3 9 9 10 15 15 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 115.8783 113.3351 117.0323 124.9053 108.3994 113.5 100.6347 111.1676 112.1238 108.6796 110.5874 101.7822 111.25 110.6133 112.4444 111.5106 109.1054 120.0539 120.7436 119.202 113.1375 121.2546 125.5745 119.2404 120.3898 120.364 120.4681 119.6909 119.8385 123.3208 108.6967 127.9724 118.721 118.8689 122.4099 120.6846 120.1027 119.2117 117.9937 120.7277 121.2782 110.6705 108.5422 103.7473 111.2762 112.0569 110.2489 109.7727 110.8637 110.6796 108.3309 108.2161 108.9042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 7 21 5 5 5 21 21 21 4 4 8 8 8 9 9 9 18 18 18 7 7 9 9 18 18 7 7 8 8 18 18 6 6 11 11 6 6 10 10 5 5 6 6 8 8 22 22 8 8 23 23 1 1 10 10 11 11 24 24 2 2 2 26 26 26 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 12 12 16 16 16 5 5 7 7 7 7 7 7 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 9 17 26 27 9 9 6 19 20 6 19 20 6 12 4 19 20 4 19 20 4 19 20 10 11 10 11 10 11 5 12 5 12 5 12 13 22 13 22 14 23 14 23 2 3 2 3 1 15 1 15 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 -3.0283 178.0463 -86.3496 36.0357 153.2857 9.7994 166.688 -16.1584 -136.13 102.4384 -170.9231 69.1053 -52.3263 1.5625 179.5725 -105.1243 14.0026 136.9213 14.8422 133.9691 -103.1123 131.9958 -108.8773 14.0413 -121.4038 58.3349 125.3924 -54.8689 2.8357 -177.4256 -11.039 171.0526 109.9118 -67.9966 -128.6202 53.4714 179.4703 -1.4077 -0.2725 178.8496 -179.3261 1.2476 0.4148 -179.0115 173.6622 -5.1987 -8.5877 172.5514 179.7855 -0.0547 0.6632 -179.177 -0.2317 -179.8663 179.1938 -0.4408 -179.6022 0.1526 0.2378 179.9925 -0.0927 -179.846 179.5451 -0.2082 -175.1327 -55.4845 65.4771 64.093 -176.2589 -55.2973 -59.8608 59.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:17,16,14,11,15,10,7,8,13,6,9,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:30ClOO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s5s6;s8;s8;s2s3s9;s1s10;s11;s13s14;s2;s16;s6;s7;s7;s4;s10;s11;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.152692 0.000000 7.382423 2.270639 0.000000 7.194533 4.307132 4.427959 0.000000 7.436295 3.315357 3.180973 1.367662 0.000000 5.187184 3.078704 3.572442 2.414779 2.383320 0.000000 5.785953 4.349012 4.708305 1.513294 2.371182 1.559608 0.000000 3.995095 3.826295 3.804513 3.575934 3.501553 1.506198 2.544332 0.000000 6.501775 2.315311 2.420264 2.204055 1.312636 1.531111 2.380242 2.561210 0.000000 2.692264 4.762886 5.051919 4.612205 4.764025 2.499903 3.287679 1.405010 3.831313 0.000000 4.498314 4.205800 3.382752 4.111251 3.767689 2.543426 3.450770 1.401880 2.929797 2.427572 0.000000 6.947270 1.371727 1.206652 3.626134 2.468527 2.637415 3.817493 3.234151 1.480618 4.447576 3.274655 0.000000 1.727894 5.789213 5.759314 5.796482 5.893452 3.778391 4.518697 2.408553 4.954861 1.394287 2.770422 5.390412 0.000000 3.987147 5.356397 4.400843 5.425779 5.145980 3.823604 4.652997 2.429775 4.319570 2.805446 1.398983 4.497047 2.398408 0.000000 2.695690 6.068819 5.516461 6.165539 6.081488 4.323695 5.107717 2.817903 5.181627 2.445508 2.428757 5.440644 1.396785 1.397514 0.000000 7.898575 1.466237 2.733986 5.741407 4.659776 4.449900 5.794842 4.949770 3.697299 5.772267 5.141013 2.430793 6.616724 6.088737 6.780809 0.000000 7.163058 2.439209 3.143018 6.509754 5.505731 4.769909 6.279183 4.819269 4.344577 5.421838 4.882621 3.095551 5.996562 5.527052 6.065452 1.513332 0.000000 5.205558 2.851285 4.023119 3.098969 3.078702 1.120070 2.216005 2.162018 2.160518 2.679065 3.372979 2.939064 4.034684 4.533447 4.814837 4.158780 4.490895 0.000000 5.401280 5.212151 5.244856 2.191874 3.096566 2.230727 1.105315 2.581706 3.138362 3.158641 3.300865 4.522786 4.168968 4.293376 4.672039 6.616856 6.941506 3.021165 0.000000 5.986474 4.792168 5.554108 2.133566 3.137691 2.223967 1.107997 3.274881 3.163469 3.674315 4.387429 4.538829 4.969462 5.525213 5.783147 6.231206 6.767116 2.367531 1.791685 0.000000 7.723403 5.223528 5.045705 1.023954 2.015776 3.283852 2.177133 4.228011 3.045071 5.251154 4.573433 4.407921 6.324776 5.795758 6.584995 6.625588 7.388723 4.063269 2.427695 2.765665 0.000000 2.834921 4.970757 5.680881 4.744946 5.063665 2.707635 3.310603 2.175757 4.183974 1.089296 3.421464 4.896121 2.159901 3.894628 3.426766 6.017112 5.765385 2.511232 3.322416 3.354300 5.447075 0.000000 5.591802 3.962647 2.662024 3.829133 3.225947 2.772203 3.589960 2.170485 2.563282 3.422212 1.093580 2.781948 3.863911 2.156420 3.412861 4.879428 4.821297 3.707928 3.559368 4.633368 4.212285 4.332630 0.000000 4.853168 5.932013 4.598227 6.067413 5.668831 4.699624 5.485068 3.415179 4.939047 3.896353 2.158317 4.956622 3.391532 1.090936 2.157925 6.532938 5.929547 5.473511 5.095020 6.431960 6.335123 4.985547 2.474104 0.000000 2.847417 7.048085 6.395837 7.214103 7.129745 5.412760 6.158417 3.907083 6.242693 3.429300 3.420396 6.425474 2.166664 2.169282 1.089213 7.651992 6.804184 5.879858 5.652205 6.816400 7.583151 4.320146 4.315988 2.499437 0.000000 8.727708 2.096669 2.550449 5.999329 4.772716 5.043423 6.288961 5.558365 4.008019 6.534627 5.536692 2.620442 7.341183 6.487782 7.345776 1.104491 2.192477 4.932922 7.090550 6.822133 6.787565 6.878140 5.069563 6.781440 8.195613 0.000000 8.376243 1.990456 3.746372 6.140349 5.169413 4.923276 6.183958 5.592316 4.287429 6.290225 5.989280 3.241209 7.224720 6.974737 7.554056 1.105714 2.201061 4.413995 7.099562 6.442085 7.072275 6.355538 5.803029 7.504325 8.443276 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4.364705 4.493240 2.883162 2.986472 2.768861 3.007712 2.181123 2.901666 3.439145 1.096268 3.791568 3.891908 2.175583 3.446076 5.574791 5.542926 3.823641 2.865893 4.115206 3.602515 4.350984 0.000000 4.965635 5.814282 6.278587 5.352166 5.448295 4.741073 5.190240 3.449093 5.123143 3.921064 2.177608 5.640920 3.412327 1.095285 2.171320 6.699086 6.141287 5.583092 4.728311 6.249427 6.018282 5.015482 2.506107 0.000000 2.924536 6.138770 7.364383 6.908573 6.978465 5.477310 6.267604 3.946503 6.234527 3.453116 3.452703 6.536489 2.178854 2.191984 1.093534 6.788973 6.115870 5.918854 5.803850 7.146577 7.732559 4.348087 4.356466 2.517391 0.000000 7.217579 2.120083 2.425309 6.124384 4.949145 4.858069 6.196462 5.262489 3.980674 5.511218 5.925121 2.571954 6.352826 6.722033 6.931175 1.104516 2.189591 4.686215 7.047319 6.551566 6.943072 5.372075 6.100528 7.427747 7.753886 0.000000 5.941711 2.054986 3.755189 6.516499 5.602280 4.673754 6.162608 4.864350 4.372359 4.654638 5.795983 3.289507 5.440799 6.444668 6.301781 1.102155 2.197551 4.209967 6.896250 6.440166 7.443502 4.263111 6.272819 7.313388 7.078667 1.810344 0.000000 6.438332 3.441921 4.167338 7.642725 6.574554 6.053221 7.562205 5.788613 5.495779 5.645081 6.202827 4.208451 5.936983 6.473972 6.358086 2.171721 1.106123 5.978862 8.157474 8.127636 8.557779 5.665935 6.623044 7.073694 6.880962 2.554992 2.537937 0.000000 4.763590 2.718755 4.055691 6.607420 5.757373 4.795685 6.328522 4.233342 4.582063 3.959244 4.653350 3.637240 4.150592 4.822118 4.597545 2.183814 1.103749 4.793356 6.765149 6.979103 7.583574 4.111487 5.249227 5.517181 5.162065 3.106526 2.552820 1.791568 0.000000 6.311730 2.794754 2.910808 6.276019 5.178204 5.022314 6.410756 4.741389 4.260556 4.981182 4.883610 3.048798 5.335724 5.257619 5.486902 2.180792 1.102826 5.249321 6.972917 7.122546 7.147587 5.281740 5.116727 5.743004 6.110941 2.511316 3.109452 1.789524 1.795334 0.000000 0.5250843 0.3010443 0.2244448 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7961 LenP2D= 26065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.71611656448 -1183.69867268418 0.017443880301 -1183.88703594454 -0.188363260363 -1183.33107523173 0.555960712813 -1183.96145790448 -0.630382672747 -1184.01255559055 -0.051097686077 -1184.01527252561 -0.002716935058 -1184.01533214468 -0.000059619073 -1184.01534751803 -0.000015373342 -1184.01550143990 -0.000153921871 -1184.01550088998 0.000000549921 -1184.01550180118 -0.000000911204 -1184.01550200390 -0.000000202718 -1184.01550206329 -0.000000059391 -1184.01550206513 -0.000000001842 -1184.01550206544 -0.000000000309 -1184.01550206548 -0.000000000039 -1184.01550206548 0.000000000002 -1184.01550207 18 1.180145186406e+03 -5.353042097664e+03 1.703355921062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39901320e-01 -2.15692578e-01 4.37133951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036812510 -0.006137839 0.026955441 -0.002123483 -0.006343815 0.019844859 0.004933246 0.016491979 -0.070055881 0.012919318 -0.017519414 0.004963992 -0.012889082 0.016533235 -0.018134330 -0.009120327 0.005276845 0.012621469 -0.005781523 -0.005874773 0.014335672 -0.002725466 0.005518882 0.005416016 0.005762750 -0.008453369 0.002739787 -0.001472700 0.000634386 -0.000048954 -0.008264835 0.000835183 -0.008473861 -0.010634927 -0.021578967 0.047895277 -0.017480158 0.002180453 -0.012542617 0.000670013 -0.000022503 -0.010142484 0.005284985 -0.000036298 -0.005716173 -0.006440682 0.006421232 0.006840266 0.009630198 0.002478865 -0.005934779 0.001920435 -0.006013852 -0.005697260 -0.000648299 0.000820164 -0.002658177 0.002159729 -0.000026144 -0.002587505 -0.005760941 0.001228104 0.001158330 -0.000411556 0.000258853 0.003924602 -0.001250835 0.000229580 -0.000015579 0.000791342 0.000200541 -0.002808135 0.003299062 -0.000211201 -0.000516399 0.000857612 0.002524544 -0.000114950 0.001411841 0.005957811 -0.004797522 -0.000853210 0.005997669 0.000171133 0.000591125 -0.000865388 0.005176722 -0.001186140 -0.000504762 -0.001798963 0.070055881 0.012456778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.04080616804 -1184.04085561736 -0.000049449320 -1184.04085347839 0.000002138974 -1184.04085622366 -0.000002745277 -1184.04085627899 -0.000000055323 -1184.04085631243 -0.000000033445 -1184.04085631443 -0.000000001995 -1184.04085631452 -0.000000000089 -1184.04085631459 -0.000000000074 -1184.04085631459 -0.000000000001 -1184.04085631 10 1.179281334729e+03 -5.351664661410e+03 1.703388138057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704274 -18.794610 -18.747298 -14.059754 -14.058630 -10.021789 -9.971907 -9.958640 -9.949148 -9.947026 -9.940340 -9.934290 -9.924665 -9.923547 -9.923343 -9.917113 -9.886614 -9.183298 -7.008998 -6.995376 -6.995027 -0.992817 -0.964358 -0.916749 -0.814441 -0.773034 -0.765650 -0.737963 -0.695395 -0.686519 -0.670036 -0.617478 -0.598429 -0.561191 -0.557679 -0.535249 -0.491632 -0.490315 -0.478216 -0.448557 -0.446911 -0.428262 -0.411818 -0.410155 -0.400168 -0.389801 -0.388014 -0.378886 -0.371033 -0.362331 -0.357790 -0.347429 -0.339938 -0.330405 -0.323748 -0.320648 -0.317573 -0.291271 -0.287221 -0.270921 -0.257448 -0.245439 -0.235526 -0.224990 -0.218548 -0.199722 -0.089114 -0.053657 -0.051264 -0.018637 0.022156 0.041397 0.060368 0.072897 0.084225 0.094816 0.101435 0.105228 0.108527 0.109603 0.121602 0.129105 0.141552 0.143896 0.150752 0.156872 0.161908 0.168066 0.179699 0.195896 0.198270 0.199763 0.208448 0.218070 0.224674 0.235264 0.239775 0.250554 0.251870 0.262277 0.270343 0.285474 0.290945 0.300706 0.302142 0.310615 0.312041 0.326886 0.331024 0.347595 0.355754 0.362601 0.365687 0.370541 0.379803 0.388135 0.396909 0.403334 0.408565 0.415116 0.423027 0.431791 0.437937 0.439460 0.454136 0.458121 0.482505 0.493357 0.500324 0.520408 0.530583 0.537862 0.546501 0.554162 0.574637 0.589379 0.605629 0.621806 0.630120 0.652300 0.664951 0.672513 0.693846 0.695410 0.744954 0.753742 0.767197 0.773074 0.799616 0.811724 0.847400 0.853016 0.869614 0.875767 0.897507 0.916786 0.924454 0.928214 0.949093 0.974929 0.990317 1.014644 1.037911 1.043251 1.056004 1.079754 1.080849 1.091633 1.107762 1.120919 1.143310 1.164051 1.175875 1.254771 1.259795 1.291562 1.320629 1.383230 1.421692 1.453850 1.483608 1.693250 1.760405 5.874403 5.906495 5.909381 8.808218 22.268878 22.439228 22.496807 22.511887 22.540367 22.565946 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-0.00979 -0.06708 -0.74844 -0.00278 0.90086 -0.32895 0.11954 0.15986 -0.67161 0.13270 0.03142 -0.28310 -0.01944 0.57131 0.12876 -0.45038 -1.09814 1.17914 0.11101 -0.65233 -1.15358 0.43580 1.52429 0.03557 0.15078 -0.40431 -0.22045 0.24648 -0.10306 0.05216 0.02277 0.42169 0.07182 -0.00184 0.00180 -0.00138 -0.00425 -0.02047 0.02739 -0.07389 -0.01240 0.00102 0.00044 -0.14692 -0.03103 -0.05537 0.01443 0.00368 0.00385 -0.01364 0.00598 0.02532 0.02031 -0.00096 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74383 1.22402 0.97458 1.01039 1.08718 0.92975 1.79129 1.79998 1.79628 0.22824 0.22805 0.22789 0.77706 0.88238 0.84000 0.74780 0.93453 0.84609 1.13241 0.85928 0.94945 0.90517 1.19046 1.02869 1.19022 0.39660 0.23583 0.40127 1.13254 0.85914 0.97632 0.86224 1.07500 1.23230 1.06544 0.33800 0.37000 0.32840 1.15925 0.83117 0.83654 0.70754 1.05815 0.91833 1.08575 0.29233 0.12996 0.30899 1.16004 0.82997 0.91437 0.79201 1.02033 0.84258 0.96062 0.24183 -0.05362 0.25336 1.17429 0.81396 0.72360 0.66557 0.87151 0.84113 0.92831 0.05103 0.06946 0.25221 1.17436 0.81418 0.73534 0.65440 0.86506 0.91070 0.84780 0.16131 0.13773 0.13018 1.17443 0.81394 0.75969 0.38757 0.88624 0.78533 0.90126 -0.14986 0.14894 -0.26830 1.17432 0.81397 0.75878 0.40760 0.84519 0.88990 0.84992 0.15433 -0.05398 0.16045 1.17436 0.81399 0.75102 0.54828 0.89631 0.79934 0.92958 0.04587 0.21972 0.23797 1.17436 0.81403 0.74990 0.56814 0.92884 0.78804 0.90449 0.11174 0.23835 0.10553 1.17458 0.81379 0.79787 0.25504 0.77638 0.90152 0.78109 0.11055 0.09502 0.11430 1.17452 0.81394 0.75030 0.65196 0.83594 0.81721 0.87603 -0.01564 0.21337 -0.03116 1.17442 0.81412 0.75652 0.52424 0.90778 0.77391 0.92231 -0.04377 0.22026 0.15686 1.17438 0.81410 0.75307 0.53645 0.94295 0.79017 0.88302 0.15555 0.19779 -0.00102 1.17444 0.81420 0.75071 0.60148 0.96226 0.66246 0.94873 0.13058 0.05631 0.15090 1.17423 0.81439 0.72794 0.67503 0.89875 0.91786 0.90055 0.17351 0.20122 0.18168 0.51332 0.22572 0.51165 0.23811 0.51336 0.24295 0.49387 0.18761 0.51161 0.22991 0.51374 0.23071 0.51474 0.25256 0.51134 0.23017 0.50990 0.25423 0.51638 0.26675 0.50732 0.27905 0.50823 0.26061 0.50846 0.24143 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 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.069355 -0.289376 -0.239381 -0.328004 0.038513 -0.391068 -0.431060 0.560763 -0.000487 -0.416443 -0.383430 0.179860 -0.086465 -0.206638 -0.246465 -0.252071 -0.665161 0.260964 0.250239 0.243690 0.318525 0.258477 0.255548 0.232698 0.258492 0.235862 0.216878 0.213627 0.231162 0.250108 0.00000 1.99063261e-01 -1.27066610e+00 5.98735012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5060 -3.2297 1.5218 3.6060 -119.2338 -90.1057 -103.9255 11.1152 -14.1562 3.8789 -14.8121 14.3160 0.4962 11.1152 -14.1562 3.8789 -96.9318 -11.9938 -51.4468 -65.9184 -47.9963 -24.4177 -25.1748 -14.7005 -7.6667 -2.2360 -3758.2618 -1887.5586 -680.7983 168.4388 -386.0866 170.8475 -4.2438 -250.7100 -17.7226 -910.7701 -738.4080 -466.4725 35.5376 -94.2559 25.0719 0 -1184.0408563 5.587E-9 2.275E-5 -11.012466,10.643559,0.3689069,8.2638662,-10.5247656,2.8838306 C01 [X(C12H13Cl1N2O2)] 0.1990633 -1.2706661 0.598735 @ -0.000034999 -0.000013799 -0.000024648 -0.000004720 -0.000007725 -0.000022125 -0.000010382 -0.000007950 -0.000008460 -0.000016527 0.000001081 0.000046214 -0.000006331 0.000108635 -0.000015848 0.000001468 -0.000002013 0.000041125 0.000045693 -0.000019769 0.000014724 -0.000010050 0.000025221 0.000012930 -0.000011297 -0.000075373 -0.000050840 -0.000018668 -0.000025335 -0.000024517 0.000002220 -0.000002367 -0.000026924 0.000017580 0.000039115 0.000024673 0.000060147 0.000025585 0.000043297 0.000005716 0.000001129 0.000011146 -0.000026365 -0.000005146 -0.000008284 -0.000013427 -0.000006244 -0.000000724 0.000017123 -0.000003272 0.000001266 0.000001173 -0.000007686 0.000006794 0.000000171 0.000000931 -0.000005055 -0.000005430 0.000021070 0.000000579 -0.000002038 -0.000042137 -0.000014625 0.000000898 0.000002165 0.000008115 0.000005545 -0.000006104 0.000006931 0.000002800 -0.000001519 0.000001377 0.000004810 -0.000001685 -0.000001056 0.000002628 0.000008545 0.000003117 -0.000001777 -0.000000645 -0.000002309 -0.000008662 0.000001217 -0.000008716 0.000001518 0.000001522 -0.000003570 0.000001184 -0.000007449 -0.000004586 239.59359999999987 AuxInfo=1/0/N:17,16,14,11,15,10,7,8,13,6,9,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:30ClOO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s5s6;s8;s8;s2s3s9;s1s10;s11;s13s14;s2;s16;s6;s7;s7;s4;s10;s11;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000259405 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:17,16,14,11,15,10,7,8,13,6,9,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:30ClOO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s5s6;s8;s8;s2s3s9;s1s10;s11;s13s14;s2;s16;s6;s7;s7;s4;s10;s11;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22322.inp" -scrdir="/scratch/" chk=000259405-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 000259405 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000052 0.114436 0.030967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.9543361672 204 472 204 66 66 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 30 30 30 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 0 239.59359999999987 AuxInfo=1/0/N:17,16,14,11,15,10,7,8,13,6,9,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:30ClOO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s5s6;s8;s8;s2s3s9;s1s10;s11;s13s14;s2;s16;s6;s7;s7;s4;s10;s11;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.617019 0.000000 7.585299 2.350022 0.000000 7.445702 4.509661 4.274020 0.000000 7.474272 3.601094 2.938829 1.371725 0.000000 5.339549 2.828564 3.856590 2.376991 2.404636 0.000000 6.392048 4.290351 4.830385 1.492282 2.393784 1.570396 0.000000 4.114423 3.196506 4.444349 3.369434 3.419885 1.530865 2.593633 0.000000 6.389798 2.343053 2.449661 2.194731 1.334140 1.543897 2.396798 2.550960 0.000000 2.792395 3.509166 5.290346 4.694537 4.725191 2.553431 3.692026 1.416040 3.679551 0.000000 4.624664 4.053969 4.728475 3.499281 3.585091 2.564966 3.166500 1.419225 3.094961 2.445480 0.000000 6.546485 1.414027 1.254615 3.597064 2.443854 2.679800 3.831658 3.319761 1.469190 4.131622 3.849640 0.000000 1.828980 4.530408 6.211618 5.767473 5.811996 3.840891 4.854623 2.435306 4.837434 1.406871 2.795714 5.168841 0.000000 4.105562 4.972690 5.758265 4.867839 4.953373 3.863002 4.484748 2.457069 4.428111 2.825790 1.411298 4.962156 2.418767 0.000000 2.794505 5.193605 6.445197 5.872775 5.940419 4.383859 5.208344 2.853032 5.173758 2.465845 2.456047 5.551074 1.406902 1.415002 0.000000 6.123210 1.492171 2.770867 5.922655 4.885474 4.312107 5.781639 4.492339 3.729116 4.556515 5.228110 2.463308 5.333362 5.922689 5.985152 0.000000 5.808186 2.487319 3.367741 6.573346 5.547873 4.983857 6.484166 4.715610 4.446917 4.684536 5.132971 3.234705 5.076773 5.500216 5.486698 1.531822 0.000000 5.206122 2.691721 4.193586 3.219275 3.190225 1.101638 2.220170 2.153466 2.189374 2.599850 3.453727 2.964152 4.003379 4.610322 4.848949 4.098720 4.986203 0.000000 6.145203 5.050262 5.684809 2.152877 3.230844 2.236859 1.102460 2.646169 3.266306 3.652281 2.956803 4.676327 4.601195 4.089451 4.811584 6.528952 7.064016 2.911833 0.000000 6.925595 4.730015 5.368330 2.149362 3.018262 2.229534 1.108295 3.441277 3.031628 4.309864 4.212965 4.372262 5.560843 5.497464 6.089244 6.194700 7.090355 2.387870 1.800993 0.000000 8.384962 5.451178 4.965129 1.018154 2.046407 3.366649 2.236601 4.338148 3.122057 5.660154 4.341945 4.446996 6.697894 5.651777 6.727961 6.831929 7.502372 4.139594 2.695175 2.605983 0.000000 2.914719 3.431829 5.502950 5.083640 5.086950 2.762969 3.943980 2.184393 3.943171 1.094608 3.442764 4.295732 2.175853 3.920243 3.451559 4.408160 4.784987 2.346342 4.058428 4.304140 6.046551 0.000000 5.720829 4.364705 4.493240 2.883162 2.986472 2.768861 3.007712 2.181122 2.901666 3.439145 1.096268 3.791568 3.891908 2.175583 3.446076 5.574790 5.542925 3.823641 2.865894 4.115206 3.602515 4.350984 0.000000 4.965635 5.814283 6.278587 5.352166 5.448294 4.741073 5.190240 3.449093 5.123143 3.921064 2.177608 5.640920 3.412328 1.095284 2.171320 6.699086 6.141286 5.583092 4.728311 6.249427 6.018282 5.015483 2.506106 0.000000 2.924535 6.138771 7.364383 6.908572 6.978465 5.477311 6.267604 3.946503 6.234527 3.453117 3.452703 6.536489 2.178853 2.191984 1.093533 6.788973 6.115870 5.918854 5.803850 7.146577 7.732559 4.348087 4.356465 2.517392 0.000000 7.217579 2.120083 2.425308 6.124384 4.949145 4.858069 6.196461 5.262489 3.980673 5.511217 5.925120 2.571955 6.352827 6.722034 6.931176 1.104516 2.189591 4.686215 7.047319 6.551566 6.943072 5.372075 6.100528 7.427747 7.753886 0.000000 5.941711 2.054986 3.755189 6.516500 5.602281 4.673755 6.162608 4.864351 4.372360 4.654639 5.795983 3.289508 5.440800 6.444669 6.301782 1.102155 2.197552 4.209967 6.896250 6.440166 7.443503 4.263111 6.272820 7.313388 7.078668 1.810344 0.000000 6.438332 3.441921 4.167338 7.642726 6.574555 6.053221 7.562205 5.788614 5.495780 5.645081 6.202827 4.208452 5.936984 6.473972 6.358086 2.171722 1.106124 5.978862 8.157474 8.127636 8.557779 5.665936 6.623043 7.073694 6.880962 2.554993 2.537937 0.000000 4.763590 2.718756 4.055691 6.607419 5.757374 4.795684 6.328521 4.233342 4.582063 3.959243 4.653350 3.637240 4.150592 4.822118 4.597545 2.183815 1.103750 4.793356 6.765149 6.979103 7.583574 4.111487 5.249226 5.517181 5.162065 3.106527 2.552821 1.791568 0.000000 6.311730 2.794754 2.910807 6.276019 5.178204 5.022314 6.410756 4.741389 4.260556 4.981182 4.883609 3.048798 5.335724 5.257619 5.486902 2.180792 1.102826 5.249321 6.972918 7.122547 7.147587 5.281741 5.116727 5.743004 6.110941 2.511316 3.109453 1.789524 1.795335 0.000000 C12H13ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:17,16,14,11,15,10,7,8,13,6,9,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:30ClOO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s5s6;s8;s8;s2s3s9;s1s10;s11;s13s14;s2;s16;s6;s7;s7;s4;s10;s11;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5250843 0.3010443 0.2244448 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= 8778 NPrTT= 44351 LenC2= 7961 LenP2D= 26065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.74212344362 -1183.63266027828 0.109463165347 -1183.88014415663 -0.247483878353 -1183.85575165379 0.024392502839 -1184.00427938649 -0.148527732698 -1184.03921286989 -0.034933483397 -1184.04021875461 -0.001005884722 -1184.04073874614 -0.000519991528 -1184.04077492725 -0.000036181112 -1184.04078466671 -0.000009739460 -1184.04078691766 -0.000002250954 -1184.04084451739 -0.000057599728 -1184.04084480087 -0.000000283477 -1184.04084459091 0.000000209958 -1184.04084490096 -0.000000310055 -1184.04084492143 -0.000000020462 -1184.04084492172 -0.000000000291 -1184.04084492180 -0.000000000085 -1184.04084492185 -0.000000000043 -1184.04084492182 0.000000000027 -1184.04084492 20 1.179281247500e+03 -5.351664404019e+03 1.703387975430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 3.86D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.05D+02 3.12D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 5.95D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 4.64D-04 2.19D-03. 70 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 6.36D-08 2.29D-05. 8 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 6.46D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 1.60D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.928 -26.086 166.632 5.310 -8.447 127.783 327.220 -67.495 324.488 33.671 -35.154 255.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1895.100S 2018-02-21T03:58:09.000+01:00 -100.70428 -18.79462 -18.74730 -14.05976 -14.05864 -10.02180 -9.97190 -9.95865 -9.94915 -9.94704 -9.94034 -9.93428 -9.92467 -9.92355 -9.92333 -9.91711 -9.88661 -9.18331 -7.00901 -6.99538 -6.99503 -0.99282 -0.96436 -0.91675 -0.81444 -0.77303 -0.76565 -0.73796 -0.69539 -0.68652 -0.67003 -0.61748 -0.59843 -0.56119 -0.55768 -0.53525 -0.49164 -0.49032 -0.47821 -0.44856 -0.44691 -0.42826 -0.41182 -0.41016 -0.40017 -0.38980 -0.38802 -0.37889 -0.37103 -0.36233 -0.35779 -0.34743 -0.33994 -0.33041 -0.32375 -0.32065 -0.31757 -0.29127 -0.28722 -0.27091 -0.25745 -0.24544 -0.23552 -0.22499 -0.21855 -0.19973 -0.08912 -0.05365 -0.05126 -0.01864 0.02215 0.04140 0.06037 0.07290 0.08421 0.09481 0.10143 0.10522 0.10853 0.10961 0.12160 0.12911 0.14156 0.14388 0.15075 0.15686 0.16185 0.16807 0.17970 0.19591 0.19827 0.19978 0.20846 0.21807 0.22464 0.23528 0.23977 0.25053 0.25186 0.26230 0.27034 0.28549 0.29094 0.30069 0.30214 0.31061 0.31202 0.32690 0.33104 0.34760 0.35575 0.36260 0.36571 0.37053 0.37983 0.38814 0.39688 0.40331 0.40856 0.41512 0.42303 0.43181 0.43796 0.43946 0.45412 0.45814 0.48251 0.49335 0.50032 0.52040 0.53059 0.53787 0.54651 0.55417 0.57462 0.58936 0.60563 0.62180 0.63007 0.65230 0.66492 0.67252 0.69380 0.69540 0.74495 0.75371 0.76719 0.77306 0.79960 0.81170 0.84739 0.85302 0.86961 0.87577 0.89750 0.91679 0.92445 0.92821 0.94909 0.97493 0.99031 1.01463 1.03789 1.04324 1.05597 1.07975 1.08084 1.09162 1.10776 1.12092 1.14332 1.16406 1.17587 1.25478 1.25980 1.29158 1.32065 1.38325 1.42167 1.45385 1.48361 1.69324 1.76039 5.87434 5.90648 5.90937 8.80820 22.26888 22.43922 22.49681 22.51189 22.54037 22.56595 22.62065 22.63156 22.66404 22.67600 22.68469 22.76800 31.39284 31.50306 41.52241 41.56507 217.70986 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 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.069343 -0.289343 -0.239359 -0.328005 0.038575 -0.391163 -0.431076 0.561061 -0.000573 -0.416271 -0.383564 0.179725 -0.086535 -0.206626 -0.246489 -0.251946 -0.665291 0.260983 0.250237 0.243715 0.318522 0.258377 0.255532 0.232687 0.258478 0.235828 0.216867 0.213642 0.231201 0.250155 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 Cl O O N N C C C C C C C C C C C C -0.069343 -0.289343 -0.239359 -0.009483 0.038575 -0.130180 0.062876 0.561061 -0.000573 -0.157894 -0.128032 0.179725 -0.086535 0.026061 0.011990 0.200748 0.029708 0.00000 -3.78184139e-01 -1.21177174e+00 -6.34055670e-01 1.80927601e+02 -2.60861391e+01 1.66631771e+02 5.31037928e+00 -8.44735613e+00 1.27783067e+02 -7.6382 -5.7984 -0.0008 0.0016 0.0018 2.8193 11.5947 31.9800 41.4009 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 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 11.1017 31.9710 41.3507 73.9602 81.9624 98.7777 132.8423 155.3748 171.0413 186.2926 218.6736 261.9746 285.4769 319.3837 330.4151 362.5962 383.6721 403.2028 425.1274 444.2789 484.2679 516.1077 583.5073 623.3450 670.6322 693.0310 709.8191 720.7795 789.1931 791.9188 804.1837 814.5753 831.4871 879.3206 898.4613 912.1782 933.4777 980.7902 985.2457 992.0088 1008.0759 1022.2017 1048.2217 1073.3447 1093.2284 1096.0510 1113.4735 1153.6223 1158.2513 1179.8392 1195.8780 1208.2977 1269.9721 1278.9235 1286.0128 1311.1891 1321.3223 1357.0788 1380.6899 1389.7838 1406.0002 1427.1945 1456.6196 1462.5056 1464.5360 1479.1931 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