Gaussian 09 GINC-KIMIK2065 CBGUSER 000298085 EM64L-G09RevD.01 20-Apr-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 179.54009999999994 0 1 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12575.inp" -scrdir="/scratch/" chk=000298085.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 000298085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 7 10 7 10 11 6 10 13 7 8 9 14 15 16 17 18 19 12 20 21 22 23 1.787 1.2019 1.2078 1.4236 1.4468 1.4804 1.4955 1.4034 1.0086 1.5701 1.5232 1.5231 1.0971 1.0987 1.1005 1.0971 1.1005 1.0985 1.53 1.1184 1.1164 1.1057 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 6 10 5 5 5 7 7 8 2 2 4 6 6 6 14 14 15 6 6 6 17 17 18 3 3 4 4 4 4 12 12 20 1 1 1 11 11 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 10 13 13 7 8 9 8 9 9 4 6 6 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 12 20 21 20 21 21 11 22 23 22 23 23 112.3767 124.83 122.7895 113.3815 122.656 123.9323 101.7364 111.2773 111.0982 109.544 109.7015 112.9023 124.9127 128.7065 106.379 111.8555 112.2848 111.0115 107.0954 107.1981 107.1084 111.8441 110.985 112.2862 107.2226 107.0653 107.1539 126.3651 127.5165 106.1123 110.3194 108.4054 109.1895 111.0302 110.34 107.4792 107.6968 108.1123 108.1902 112.498 111.6724 108.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 10 13 13 13 6 6 13 13 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 6 2 6 3 5 3 5 12 20 21 12 20 21 7 8 9 7 8 9 3 4 3 4 2 4 2 4 2 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 22 23 1 22 23 1 22 23 -179.3387 1.1222 -0.0395 -179.5786 178.5622 -0.5928 -0.7535 -179.9084 -114.1238 7.6471 124.4541 65.1052 -173.1239 -56.3168 0.8608 -115.7272 117.5541 178.934 62.346 -64.3727 -179.3806 -0.2385 2.5746 -178.2833 179.3353 -1.149 -62.8225 116.6932 61.6312 -118.8531 -69.1861 51.2562 171.1228 179.1061 -60.4516 59.415 56.5375 176.9798 -63.1537 69.4787 -170.8248 -50.9177 -178.8218 -59.1253 60.7818 -56.3412 63.3553 -176.7376 177.5391 58.5031 -63.8145 57.3348 -61.7012 175.9811 -61.7248 179.2393 56.9216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24155 LenC2= 4496 LenP2D= 15452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00360 0.00445 0.00461 0.00523 0.00710 0.01041 0.01300 0.03141 0.04449 0.04742 0.04948 0.05560 0.05600 0.05658 0.05686 0.05780 0.05790 0.05990 0.06618 0.07873 0.09016 0.12337 0.12530 0.14087 0.15068 0.15672 0.15977 0.16007 0.16017 0.16074 0.16156 0.17884 0.18392 0.21422 0.21865 0.22728 0.23876 0.25011 0.25349 0.26131 0.28847 0.29725 0.30024 0.30701 0.31311 0.32269 0.32638 0.33112 0.33611 0.33656 0.33817 0.33908 0.33997 0.34418 0.35014 0.35939 0.39902 0.42235 0.43916 0.47476 0.92584 1.02947 RFO step: Lambda=-4.40933435D-07. 1 2 3 0.00147368 0.00000131 0.00000000 0.00000087 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.55798 2.37286 2.36999 2.64463 2.72795 2.77453 2.80022 2.61508 1.92418 2.93763 2.92660 2.92530 2.08835 2.08540 2.08497 2.08824 2.08492 2.08562 2.90648 2.08450 2.08393 2.07769 2.07787 1.95646 2.18384 2.14285 1.99337 2.16967 2.12009 1.76122 1.95888 1.95898 1.91464 1.91891 1.94288 2.20553 2.20661 1.87104 1.92542 1.93793 1.91203 1.89632 1.89579 1.89558 1.92566 1.91207 1.93849 1.89547 1.89528 1.89607 2.18217 2.25839 1.84263 1.92944 1.89408 1.88433 1.91968 1.92153 1.91424 1.89762 1.85044 1.85094 1.95629 1.95595 1.94569 -3.13946 0.00748 0.01105 -3.12520 3.14099 -0.00171 -0.00927 3.13121 -1.49445 0.61224 2.68592 1.65696 -2.51953 -0.44585 0.00930 -2.02793 2.05152 3.13993 1.10271 -1.10103 3.13509 -0.00533 0.00411 -3.13631 3.13728 -0.00966 -1.07631 2.05993 1.06581 -2.08113 -1.21281 0.89057 2.98425 3.12747 -1.05233 1.04135 0.99961 3.10299 -1.08651 1.21302 -2.98427 -0.88960 -3.12474 -1.03883 1.05584 -0.99936 1.08655 -3.10197 3.13637 1.09648 -1.10651 1.04501 -0.99488 3.08531 -1.06636 -3.10625 0.97394 0.00026 -0.00007 -0.00009 0.00001 -0.00002 0.00016 0.00001 0.00002 -0.00001 -0.00006 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00004 -0.00004 -0.00002 -0.00010 0.00012 0.00000 0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00006 0.00000 -0.00009 0.00002 0.00002 0.00003 0.00005 -0.00004 -0.00006 0.00003 0.00000 -0.00006 0.00001 0.00007 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00008 0.00008 -0.00001 0.00001 0.00029 -0.00001 -0.00001 -0.00002 -0.00009 0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00013 0.00007 0.00011 -0.00012 -0.00015 -0.00012 -0.00034 0.00046 0.00000 0.00009 -0.00010 -0.00005 0.00001 0.00000 0.00022 -0.00011 -0.00006 -0.00007 -0.00005 0.00013 -0.00002 0.00006 -0.00006 0.00000 0.00003 -0.00001 -0.00002 -0.00007 0.00006 0.00004 0.00002 -0.00003 0.00019 -0.00024 0.00005 -0.00037 -0.00002 0.00020 0.00007 0.00053 -0.00043 -0.00016 0.00039 0.00026 -0.00055 -0.00035 0.00048 -0.00042 -0.00099 0.00013 -0.00044 0.00066 0.00076 0.00012 0.00022 -0.00015 -0.00030 -0.00071 0.00046 0.00031 -0.00010 -0.00036 -0.00059 -0.00052 -0.00045 -0.00069 -0.00061 -0.00009 -0.00020 0.00000 -0.00011 0.00022 0.00079 0.00030 0.00086 0.00029 0.00086 -0.00033 -0.00031 -0.00032 -0.00041 -0.00038 -0.00040 -0.00037 -0.00035 -0.00036 -0.00023 -0.00024 -0.00029 -0.00036 -0.00037 -0.00041 -0.00020 -0.00021 -0.00025 -0.00193 -0.00199 -0.00192 -0.00172 -0.00178 -0.00170 -0.00158 -0.00164 -0.00156 0.00083 -0.00003 -0.00011 0.00001 -0.00006 0.00021 0.00006 0.00007 0.00000 -0.00017 -0.00009 0.00012 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00016 0.00003 -0.00011 -0.00003 0.00000 0.00004 -0.00011 0.00008 0.00000 0.00021 -0.00021 -0.00001 0.00014 -0.00004 0.00020 -0.00014 -0.00014 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00006 0.00004 0.00006 -0.00007 -0.00006 0.00003 0.00000 0.00007 -0.00001 -0.00003 0.00009 -0.00002 -0.00007 -0.00020 0.00002 -0.00023 0.00016 0.00018 0.00006 -0.00019 -0.00037 -0.00047 0.00008 0.00035 0.00051 0.00081 -0.00004 0.00088 0.00003 -0.00042 -0.00018 -0.00049 -0.00025 0.00101 0.00110 0.00105 0.00109 0.00118 0.00113 -0.00037 -0.00066 -0.00054 -0.00004 -0.00033 -0.00022 0.00060 0.00035 0.00028 0.00003 -0.00062 0.00023 -0.00038 0.00047 -0.00051 0.00034 -0.00051 -0.00044 -0.00054 -0.00069 -0.00062 -0.00073 -0.00056 -0.00050 -0.00060 -0.00018 -0.00012 -0.00014 -0.00029 -0.00023 -0.00024 -0.00023 -0.00016 -0.00018 0.00048 0.00101 -0.00001 0.00047 0.00100 -0.00002 0.00018 0.00072 -0.00031 0.00083 0.00005 -0.00003 0.00000 -0.00004 0.00050 0.00005 0.00006 -0.00002 -0.00026 -0.00008 0.00018 -0.00005 -0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00003 0.00010 0.00001 -0.00016 -0.00015 -0.00008 -0.00046 0.00053 0.00001 0.00031 -0.00031 -0.00006 0.00015 -0.00004 0.00042 -0.00025 -0.00020 -0.00006 -0.00010 0.00016 -0.00002 0.00009 -0.00012 0.00004 0.00009 -0.00008 -0.00008 -0.00004 0.00006 0.00011 0.00001 -0.00006 0.00028 -0.00026 -0.00001 -0.00057 0.00001 -0.00003 0.00023 0.00072 -0.00037 -0.00035 0.00002 -0.00021 -0.00047 0.00001 0.00099 0.00038 -0.00103 0.00101 -0.00041 0.00024 0.00058 -0.00037 -0.00003 0.00086 0.00080 0.00034 0.00155 0.00149 0.00103 -0.00072 -0.00124 -0.00106 -0.00049 -0.00101 -0.00083 0.00051 0.00016 0.00028 -0.00007 -0.00040 0.00102 -0.00008 0.00133 -0.00022 0.00120 -0.00084 -0.00075 -0.00087 -0.00110 -0.00100 -0.00112 -0.00094 -0.00084 -0.00096 -0.00042 -0.00036 -0.00042 -0.00065 -0.00059 -0.00066 -0.00042 -0.00037 -0.00043 -0.00145 -0.00098 -0.00193 -0.00125 -0.00078 -0.00173 -0.00139 -0.00092 -0.00187 3.55881 2.37291 2.36995 2.64463 2.72791 2.77503 2.80028 2.61514 1.92416 2.93737 2.92652 2.92547 2.08829 2.08539 2.08497 2.08818 2.08492 2.08562 2.90645 2.08460 2.08394 2.07754 2.07772 1.95638 2.18339 2.14338 1.99338 2.16998 2.11978 1.76116 1.95903 1.95894 1.91507 1.91866 1.94268 2.20547 2.20651 1.87120 1.92539 1.93802 1.91191 1.89636 1.89588 1.89550 1.92558 1.91203 1.93855 1.89558 1.89530 1.89601 2.18244 2.25813 1.84262 1.92887 1.89408 1.88430 1.91991 1.92224 1.91387 1.89727 1.85046 1.85072 1.95582 1.95595 1.94668 -3.13907 0.00645 0.01206 -3.12561 3.14123 -0.00113 -0.00964 3.13118 -1.49359 0.61303 2.68626 1.65851 -2.51805 -0.44482 0.00858 -2.02917 2.05046 3.13944 1.10169 -1.10186 3.13560 -0.00518 0.00439 -3.13638 3.13688 -0.00864 -1.07640 2.06127 1.06559 -2.07994 -1.21365 0.88983 2.98339 3.12637 -1.05333 1.04023 0.99867 3.10215 -1.08747 1.21260 -2.98462 -0.89002 -3.12539 -1.03943 1.05518 -0.99978 1.08618 -3.10240 3.13492 1.09550 -1.10845 1.04376 -0.99565 3.08358 -1.06775 -3.10717 0.97206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000041 0.007165 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.911062e-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 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 7 10 7 10 11 6 10 13 7 8 9 14 15 16 17 18 19 12 20 21 22 23 1.8828 1.2557 1.2541 1.3995 1.4436 1.4682 1.4818 1.3838 1.0182 1.5545 1.5487 1.548 1.1051 1.1035 1.1033 1.105 1.1033 1.1037 1.538 1.1031 1.1028 1.0995 1.0996 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 7 10 6 6 10 5 5 5 7 7 8 2 2 4 6 6 6 14 14 15 6 6 6 17 17 18 3 3 4 4 4 4 12 12 20 1 1 1 11 11 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 10 13 13 7 8 9 8 9 9 4 6 6 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 12 20 21 20 21 21 11 22 23 22 23 23 112.0969 125.125 122.7761 114.2118 124.313 121.4721 100.9104 112.2357 112.241 109.7009 109.9456 111.3191 126.3674 126.4293 107.2026 110.3182 111.0351 109.5515 108.6511 108.6207 108.609 110.332 109.5536 111.0672 108.6027 108.5917 108.637 125.0288 129.3961 105.575 110.5486 108.5227 107.9643 109.9894 110.0955 109.6777 108.7255 106.0224 106.0509 112.0871 112.0674 111.4799 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 10 13 13 13 6 6 13 13 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 7 7 7 7 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 6 2 6 3 5 3 5 12 20 21 12 20 21 7 8 9 7 8 9 3 4 3 4 2 4 2 4 2 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 22 23 1 22 23 1 22 -179.8776 0.4286 0.6331 -179.0607 179.9653 -0.098 -0.5314 179.4052 -85.6258 35.0786 153.8917 94.9369 -144.3587 -25.5456 0.5327 -116.1917 117.5434 179.9049 63.1805 -63.0844 179.6274 -0.3055 0.2353 -179.6975 179.7531 -0.5533 -61.6682 118.0254 61.0665 -119.24 -69.4891 51.026 170.9851 179.1908 -60.2941 59.665 57.2734 177.7885 -62.2524 69.5007 -170.9858 -50.9701 -179.0342 -59.5208 60.495 -57.2589 62.2546 -177.7297 179.701 62.8239 -63.3986 59.8747 -57.0024 176.7751 -61.098 -177.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.54009999999994 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188558 0.000000 4.707240 4.641094 0.000000 4.030168 2.330203 2.371486 0.000000 6.062921 3.558851 2.343650 2.278050 0.000000 6.336688 2.503990 3.591364 2.398448 1.495489 0.000000 5.057463 1.201908 3.543285 1.423620 2.378436 1.570106 0.000000 7.422836 3.118718 4.556219 3.441441 2.491982 1.523227 2.526973 0.000000 7.007714 3.113808 4.561512 3.462232 2.489176 1.523058 2.529286 2.538819 0.000000 4.801860 3.533516 1.207783 1.446750 1.403387 2.423174 2.384942 3.471067 3.483590 0.000000 2.682613 2.965944 2.977098 1.480432 3.698847 3.842067 2.574068 4.781732 4.807176 2.569939 0.000000 1.786952 3.978389 3.207377 2.470994 4.343776 4.683912 3.574148 5.887616 5.323013 3.143578 1.530033 0.000000 6.889666 4.512214 2.704927 3.250258 1.008571 2.209400 3.355566 2.887519 2.897233 2.137034 4.622098 5.164318 0.000000 8.350384 4.147166 5.040626 4.325057 2.844739 2.183552 3.503581 1.097051 2.793214 4.062236 5.730381 6.744526 2.859987 0.000000 7.275694 3.413494 4.358411 3.396418 2.713919 2.190144 2.795724 1.098729 3.502115 3.400548 4.593571 5.852760 3.117240 1.766180 0.000000 7.751961 2.919064 5.453581 3.957780 3.446774 2.175623 2.768821 1.100474 2.832788 4.308473 5.161556 6.319657 3.928400 1.768755 1.769082 0.000000 7.976127 4.142654 5.047539 4.342888 2.843675 2.183311 3.505218 2.791558 1.097115 4.074798 5.753036 6.247284 2.871827 2.597205 3.798667 3.176171 0.000000 7.328991 2.911106 5.456841 3.974738 3.444183 2.175149 2.768980 2.833955 1.100484 4.317727 5.183858 5.763044 3.936217 3.180805 3.850230 2.685085 1.769091 0.000000 6.533349 3.408857 4.366783 3.433605 2.707795 2.189872 2.801292 3.501898 1.098547 3.421775 4.640609 4.838555 3.129832 3.798683 4.355195 3.850255 1.765742 1.769461 0.000000 2.862342 2.558011 4.043925 2.118476 4.381219 4.155458 2.652974 4.952753 5.044361 3.466530 1.118367 2.195419 5.363710 5.991143 4.796855 5.095505 6.069261 5.186841 4.960401 0.000000 2.891975 3.762883 2.955618 2.127114 4.077800 4.423382 3.309027 5.145727 5.585733 2.844313 1.116425 2.185153 4.908316 6.064390 4.723892 5.603811 6.451503 6.030488 5.516265 1.801997 0.000000 2.375763 3.802669 3.747112 2.752487 4.440385 4.588307 3.516816 5.921894 4.916739 3.481991 2.204145 1.105694 5.263929 6.750716 6.086542 6.267746 5.868424 5.266284 4.286452 2.581795 3.123949 0.000000 2.380356 4.706238 2.591730 2.784194 4.190881 4.869309 4.056077 6.109112 5.518079 2.912435 2.197702 1.110719 4.853791 6.847344 6.045202 6.705623 6.314792 6.137417 4.976144 3.128528 2.530351 1.799054 0.000000 1.5883928 0.4263883 0.3731258 -10.04635 -10.02768 -9.98393 -9.95867 -9.95414 -9.90947 -9.90940 -9.17290 -6.99845 -6.98480 -6.98445 -1.01635 -1.00134 -0.90794 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22.42789 22.48112 22.56244 22.58970 22.61180 22.63607 31.44969 31.51335 41.53361 41.54103 217.57424 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69247 -18.77293 -18.75856 -14.05854 -14.03692 -10.04635 -10.02768 -9.98393 -9.95867 -9.95414 -9.90947 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22406 0.97369 1.01211 1.08205 0.92170 1.78536 1.80192 1.80133 0.22857 0.22751 0.22754 0.70412 0.91167 0.90420 0.58799 0.93522 0.93493 1.13244 0.85922 0.97488 0.82526 1.29454 1.08493 1.03526 0.42059 0.19523 0.35032 1.13242 0.85926 0.97110 0.82815 1.21499 1.12556 1.07995 0.35358 0.26702 0.37968 1.15925 0.83100 0.82597 0.70925 0.96708 0.97008 1.13441 0.11908 0.09005 0.43432 1.15912 0.83119 0.81452 0.74189 0.95866 0.96493 1.19651 0.14496 0.14901 0.47630 1.17440 0.81395 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20.4509 -565.8818 -517.2067 -154.7756 -6.1534 -11.5698 -6.9201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025321 0.000000 5.074261 4.711338 0.000000 4.127544 2.370489 2.394811 0.000000 6.222233 3.568970 2.385560 2.252035 0.000000 6.354759 2.512277 3.627065 2.379479 1.481813 0.000000 4.999724 1.255666 3.554552 1.399476 2.341862 1.554529 0.000000 7.448294 3.116660 4.622915 3.456504 2.516157 1.548689 2.537355 0.000000 6.993354 3.116834 4.636329 3.469528 2.515657 1.548000 2.540601 2.556937 0.000000 5.050861 3.568818 1.254143 1.443571 1.383840 2.406808 2.358465 3.491466 3.501859 0.000000 2.787444 2.994834 2.965551 1.468217 3.661111 3.811141 2.545315 4.778832 4.802923 2.556237 0.000000 1.882802 3.579640 3.693100 2.471132 4.456988 4.567861 3.323761 5.789852 5.144229 3.410253 1.538043 0.000000 7.084683 4.537788 2.713292 3.226000 1.018232 2.221184 3.335794 2.941734 2.940757 2.103120 4.580864 5.334699 0.000000 8.404754 4.143554 5.098907 4.330909 2.859211 2.192772 3.504756 1.105105 2.786347 4.070020 5.722762 6.686331 2.906506 0.000000 7.331461 3.410348 4.409723 3.405746 2.728150 2.200715 2.793564 1.103547 3.520931 3.414594 4.582764 5.814350 3.160215 1.794184 0.000000 7.663895 2.876416 5.505331 3.953375 3.452970 2.181603 2.765698 1.103317 2.813961 4.312608 5.140295 6.076035 3.972075 1.793656 1.792259 0.000000 8.004160 4.143571 5.111319 4.341406 2.858968 2.192299 3.507090 2.786236 1.105049 4.079136 5.742988 6.135468 2.905781 2.558620 3.795465 3.149845 0.000000 7.211179 2.876547 5.516829 3.964991 3.452525 2.181004 2.768676 2.813832 1.103291 4.321176 5.163209 5.448176 3.971269 3.149953 3.830053 2.620610 1.793387 0.000000 6.521690 3.411963 4.434350 3.429508 2.727789 2.200600 2.799886 3.521414 1.103664 3.433505 4.626903 4.663427 3.158642 3.795598 4.372699 3.830764 1.793566 1.792648 0.000000 2.957526 2.741422 3.912157 2.097956 4.298198 4.147452 2.707252 4.856231 5.188768 3.375084 1.103070 2.177676 5.265448 5.896020 4.580862 5.022083 6.173000 5.352046 5.168174 0.000000 2.970597 3.983769 2.594560 2.090574 3.938770 4.418860 3.376035 5.297540 5.539393 2.642587 1.102768 2.178804 4.725993 6.170024 4.931017 5.803065 6.379145 6.030029 5.367386 1.803351 0.000000 2.428273 3.126849 4.426320 2.780959 4.670303 4.464095 3.168881 5.698365 4.788978 3.887130 2.201388 1.099467 5.589874 6.608428 5.886794 5.816413 5.841933 4.904659 4.284630 2.526717 3.106421 0.000000 2.428744 4.274321 3.319058 2.785216 4.354377 4.734127 3.772006 6.094294 5.187256 3.278762 2.201217 1.099563 5.096576 6.869892 6.175362 6.519471 6.079259 5.658213 4.543953 3.105302 2.520661 1.817479 0.000000 1.4856379 0.4259781 0.3679329 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24155 LenC2= 4485 LenP2D= 15414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -992.330833069977 -992.152951750299 0.177881319677 -992.539612486712 -0.386660736413 -992.612706397451 -0.073093910739 -992.635529283899 -0.022822886448 -992.639738376669 -0.004209092770 -992.639935716698 -0.000197340029 -992.639970829459 -0.000035112761 -992.639974126718 -0.000003297260 -992.640040143629 -0.000066016910 -992.640040278746 -0.000000135118 -992.640040227782 0.000000050965 -992.640040385353 -0.000000157571 -992.640040403799 -0.000000018446 -992.640040404370 -0.000000000571 -992.640040404407 -0.000000000037 -992.640040404425 -0.000000000018 -992.640040404398 0.000000000027 -992.640040404 18 9.893106230565e+02 -3.971852979864e+03 1.172501779612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84822160e+00 1.73331876e-01 -3.33592984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.035808052 -0.008446818 0.006879472 -0.001792456 -0.075524329 0.013578549 -0.042420644 0.056248144 -0.001568427 0.005503820 -0.001109733 -0.000515754 -0.012894473 -0.023305629 0.007475084 -0.013315934 0.009559255 0.000292204 -0.002976093 0.083008380 -0.013307081 0.007925488 -0.004737929 0.010281550 0.004351066 -0.008525748 -0.009844713 0.048467489 -0.051890005 0.000285999 0.009876987 0.000198996 0.007547947 0.024542231 0.012826762 -0.014725030 0.001756810 0.008533166 -0.002080967 0.004006811 0.003169436 -0.003796563 -0.003699614 0.001912342 0.001806081 -0.000296142 -0.003339324 -0.001089428 0.004804081 0.003938957 0.000808783 0.000359498 -0.002697899 0.002162451 -0.004272629 0.001395099 -0.001020436 0.003117414 0.007835665 -0.004558181 0.001130442 -0.002795892 -0.006386942 0.000886373 -0.000183866 0.004048686 0.000747527 -0.006069032 0.003726713 0.083008380 0.019926150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.653066169276 -992.653277624461 -0.000211455184 -992.653276964115 0.000000660345 -992.653278037658 -0.000001073543 -992.653328406989 -0.000050369331 -992.653328543873 -0.000000136884 -992.653328480108 0.000000063765 -992.653328590216 -0.000000110107 -992.653328607730 -0.000000017515 -992.653328607993 -0.000000000263 -992.653328608044 -0.000000000050 -992.653328608059 -0.000000000015 -992.653328608 12 9.888955460468e+02 -3.958047292494e+03 1.165799745255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.691273 -18.770455 -18.760755 -14.069547 -14.048620 -10.051405 -10.029631 -9.990296 -9.962887 -9.959696 -9.915894 -9.915381 -9.169920 -6.995792 -6.982068 -6.981721 -1.001070 -0.973288 -0.912014 -0.858659 -0.776771 -0.740900 -0.699013 -0.651106 -0.616437 -0.604119 -0.569530 -0.540131 -0.484468 -0.460962 -0.451139 -0.436558 -0.426292 -0.401531 -0.396775 -0.383421 -0.380771 -0.367564 -0.362017 -0.359401 -0.350460 -0.348065 -0.342405 -0.334324 -0.264271 -0.254951 -0.250830 -0.249013 -0.239542 -0.229379 -0.069337 -0.033373 -0.004142 0.043692 0.070503 0.080022 0.085446 0.093798 0.099153 0.109518 0.117876 0.125403 0.129195 0.142849 0.150598 0.154986 0.166402 0.173052 0.182293 0.183183 0.191147 0.200870 0.224397 0.227383 0.244574 0.248772 0.259805 0.266441 0.275219 0.289753 0.310745 0.316875 0.328723 0.345128 0.361574 0.369289 0.372868 0.383641 0.390782 0.428232 0.438778 0.459751 0.471588 0.501994 0.527007 0.531502 0.571602 0.587969 0.605765 0.630145 0.646008 0.682424 0.707084 0.723401 0.730481 0.772967 0.778794 0.798446 0.807847 0.827895 0.845899 0.859362 0.890951 0.894921 0.931628 0.945503 0.951952 0.998368 1.029632 1.047506 1.071079 1.076337 1.082721 1.112733 1.128542 1.153845 1.170338 1.181806 1.236713 1.311216 1.414702 1.468048 1.653200 1.705039 5.903021 5.904251 5.918760 8.662442 22.341422 22.414833 22.474287 22.565738 22.582932 22.602247 22.620841 31.443037 31.504432 41.527378 41.542112 217.537491 137.017137 29.117151 29.117624 22.044164 22.044744 15.959000 15.955817 15.959617 15.957841 15.958074 15.956104 15.956152 21.398351 20.479612 20.497457 20.497953 2.204275 2.625155 2.308509 1.971695 2.350084 1.638687 2.034593 1.350661 1.862923 1.848680 1.544343 1.544777 1.463663 1.472062 1.245325 1.228177 1.135808 1.260377 2.197131 2.106715 1.332241 1.310202 1.644609 1.655642 1.477816 1.504661 1.303098 1.373167 2.302882 2.305393 2.337259 2.197327 1.985701 2.407339 2.232677 2.490969 2.342294 1.460321 1.341170 1.429566 1.445293 1.355471 1.362090 1.173784 2.116499 1.167643 1.094294 1.290160 1.173260 1.371364 1.611131 1.155462 1.380473 1.418974 1.265731 1.911465 1.581466 1.407302 1.620687 1.832856 1.413758 1.786070 1.505183 1.399266 1.054502 1.693001 2.039038 1.866402 2.808677 2.276851 2.517896 2.787381 2.329807 1.645570 1.745792 2.322148 3.262460 3.363751 2.034585 2.086725 2.444332 2.255711 2.079238 2.834122 2.259407 2.631782 3.012757 2.826343 2.937259 2.686837 2.766535 2.611941 2.628987 2.845223 2.904814 3.043146 3.027484 2.742199 3.174487 3.037092 2.970345 2.998970 3.070872 2.892717 2.590126 2.629984 2.597674 2.572076 2.758056 2.833859 2.746693 2.799412 2.578264 3.178480 3.578942 4.049217 5.132586 5.191610 16.519954 16.530676 16.560175 34.766242 57.398174 57.406689 57.408401 57.406964 57.380635 57.398273 57.379452 80.072725 80.075886 105.845495 105.842040 561.718647 9.888955460468D+02 PT1881S 2018-04-21T00:04:17.000+02:00 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 Cl O O N N C C C C C C C H H H H H H H H H H H -0.007804 -0.172674 -0.211713 -0.240509 -0.437073 0.207467 0.158544 -0.702596 -0.702859 0.213328 -0.311027 -0.622290 0.316691 0.223883 0.238825 0.246070 0.223815 0.245814 0.236700 0.262806 0.256138 0.268638 0.309827 0.00000 -10.05141 -10.02963 -9.99030 -9.96289 -9.95970 -9.91589 -9.91538 -9.16992 -6.99579 -6.98207 -6.98172 -1.00107 -0.97329 -0.91201 -0.85866 -0.77677 -0.74090 -0.69901 -0.65111 -0.61644 -0.60412 -0.56953 -0.54013 -0.48447 -0.46096 -0.45114 -0.43656 -0.42629 -0.40153 -0.39677 -0.38342 -0.38077 -0.36756 -0.36202 -0.35940 -0.35046 -0.34806 -0.34240 -0.33432 -0.26427 -0.25495 -0.25083 -0.24901 -0.23954 -0.22938 -0.06934 -0.03337 -0.00414 0.04369 0.07050 0.08002 0.08545 0.09380 0.09915 0.10952 0.11788 0.12540 0.12920 0.14285 0.15060 0.15499 0.16640 0.17305 0.18229 0.18318 0.19115 0.20087 0.22440 0.22738 0.24457 0.24877 0.25981 0.26644 0.27522 0.28975 0.31075 0.31688 0.32872 0.34513 0.36157 0.36929 0.37287 0.38364 0.39078 0.42823 0.43878 0.45975 0.47159 0.50199 0.52701 0.53150 0.57160 0.58797 0.60576 0.63014 0.64601 0.68242 0.70708 0.72340 0.73048 0.77297 0.77879 0.79845 0.80785 0.82789 0.84590 0.85936 0.89095 0.89492 0.93163 0.94550 0.95195 0.99837 1.02963 1.04751 1.07108 1.07634 1.08272 1.11273 1.12854 1.15384 1.17034 1.18181 1.23671 1.31122 1.41470 1.46805 1.65320 1.70504 5.90302 5.90425 5.91876 8.66244 22.34142 22.41483 22.47429 22.56574 22.58293 22.60225 22.62084 31.44304 31.50443 41.52738 41.54211 217.53749 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 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-0.00509 -0.14539 0.02683 0.10785 0.00976 -0.00405 -0.01987 -0.03859 0.02950 0.00350 -0.00563 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97399 1.01227 1.08321 0.92731 1.78347 1.80265 1.80126 0.22918 0.22771 0.22783 0.67424 0.91795 0.89989 0.59964 0.96702 0.95282 1.13253 0.85914 0.97714 0.85230 1.29621 1.04518 1.03243 0.43475 0.21469 0.37201 1.13253 0.85918 0.97589 0.84791 1.20880 1.09611 1.07512 0.37657 0.27516 0.39284 1.15922 0.83099 0.82728 0.70072 0.97779 0.97188 1.13491 0.10924 0.06231 0.43237 1.15910 0.83119 0.81603 0.73573 0.96799 0.96572 1.19369 0.14697 0.13211 0.46898 1.17441 0.81395 0.73639 0.50154 0.89378 0.74927 0.90279 0.03935 -0.03176 0.04010 1.17454 0.81402 0.78884 0.26470 0.88137 0.86324 0.74016 0.07572 0.07044 0.16265 1.17425 0.81429 0.72649 0.69919 0.88454 0.94034 0.88492 0.16759 0.22375 0.15760 1.17425 0.81428 0.72646 0.69932 0.91831 0.93405 0.85774 0.20707 0.21414 0.12930 1.17448 0.81443 0.79272 0.11589 0.85849 0.85609 0.78473 0.13514 0.10265 0.16511 1.17430 0.81428 0.73720 0.61692 0.74819 0.99320 0.90578 0.04481 0.16936 0.10852 1.17446 0.81413 0.73660 0.76380 0.70020 0.97840 0.90856 0.07357 0.28352 0.14487 0.48721 0.18667 0.50944 0.27180 0.50882 0.25711 0.50616 0.24591 0.50943 0.27159 0.50617 0.24560 0.50900 0.25978 0.50722 0.22960 0.50598 0.22827 0.50969 0.20388 0.50946 0.20840 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 Cl O O N N C C C C C C C H H H H H H H H H H H -0.048310 -0.216382 -0.240095 -0.206719 -0.417508 0.180179 0.164311 -0.672944 -0.674917 0.200266 -0.312588 -0.578098 0.326125 0.218763 0.234064 0.247927 0.218987 0.248231 0.231221 0.263186 0.265749 0.286421 0.282132 0.00000 2.01495130e+00 1.48557722e-01 -3.96764309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1215 0.3776 -1.0085 5.2335 -78.6391 -92.9875 -74.7826 3.6942 -1.2742 0.1519 3.4973 -10.8511 7.3538 3.6942 -1.2742 0.1519 166.4216 9.4808 6.5770 43.2196 20.1059 1.9289 25.6441 4.7539 -4.6639 -0.5949 -3029.0183 -804.7544 -301.7303 -88.3183 -38.6299 -25.9045 -13.1203 -4.3903 -11.9056 -573.7636 -518.7350 -164.2539 -13.3555 -7.0651 -24.1265 0 -992.6533286 9.623E-9 8.818E-5 2.6001735,-8.0675515,5.467378,2.7465266,-0.947327,0.1129463 C01 [X(C7H11Cl1N2O2)] 2.0149513 0.1485577 -0.3967643 @ -0.000242104 -0.000031923 0.000088903 -0.000007285 0.000060929 -0.000088144 0.000088053 -0.000055075 -0.000039133 0.000102496 0.000126602 -0.000166121 0.000065672 -0.000007492 -0.000043160 -0.000068826 -0.000036814 0.000050479 0.000072642 -0.000026143 0.000206866 0.000027404 0.000017929 -0.000041381 0.000040265 -0.000014372 -0.000035419 -0.000087660 0.000033036 0.000048097 -0.000247309 -0.000069058 -0.000027573 0.000403604 0.000058696 -0.000226876 -0.000040657 0.000019356 0.000010815 -0.000023044 -0.000006981 -0.000005499 0.000007665 -0.000005296 0.000001836 -0.000016662 -0.000003015 0.000010410 -0.000019612 -0.000008713 0.000002569 -0.000007794 -0.000008058 0.000000253 0.000001615 -0.000014207 -0.000001173 -0.000008308 -0.000015810 0.000064402 0.000022481 -0.000017236 0.000032264 -0.000010366 0.000000168 0.000090267 -0.000052271 0.000003476 0.000067318 179.54009999999994 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000298085 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.54009999999994 0 1 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13429.inp" -scrdir="/scratch/" chk=000298085-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 000298085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000403 0.000098 0.019152 0.005344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.195259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.6986854796 150 344 150 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025321 0.000000 5.074261 4.711338 0.000000 4.127544 2.370488 2.394812 0.000000 6.222233 3.568969 2.385560 2.252034 0.000000 6.354759 2.512276 3.627066 2.379479 1.481813 0.000000 4.999724 1.255666 3.554552 1.399475 2.341862 1.554529 0.000000 7.448294 3.116659 4.622915 3.456503 2.516158 1.548689 2.537354 0.000000 6.993354 3.116833 4.636329 3.469527 2.515657 1.548000 2.540601 2.556937 0.000000 5.050861 3.568818 1.254143 1.443572 1.383840 2.406809 2.358466 3.491466 3.501859 0.000000 2.787444 2.994834 2.965552 1.468217 3.661111 3.811141 2.545315 4.778832 4.802923 2.556237 0.000000 1.882802 3.579640 3.693101 2.471132 4.456988 4.567862 3.323761 5.789852 5.144228 3.410253 1.538043 0.000000 7.084684 4.537787 2.713292 3.226000 1.018232 2.221184 3.335793 2.941734 2.940756 2.103120 4.580864 5.334699 0.000000 8.404754 4.143553 5.098907 4.330909 2.859211 2.192772 3.504756 1.105105 2.786348 4.070020 5.722762 6.686331 2.906506 0.000000 7.331461 3.410347 4.409723 3.405746 2.728150 2.200714 2.793564 1.103547 3.520931 3.414593 4.582764 5.814350 3.160215 1.794184 0.000000 7.663896 2.876416 5.505331 3.953375 3.452970 2.181602 2.765698 1.103317 2.813961 4.312609 5.140295 6.076035 3.972075 1.793656 1.792259 0.000000 8.004160 4.143571 5.111319 4.341406 2.858968 2.192299 3.507090 2.786237 1.105049 4.079136 5.742988 6.135468 2.905780 2.558619 3.795465 3.149845 0.000000 7.211179 2.876546 5.516829 3.964990 3.452526 2.181004 2.768676 2.813832 1.103291 4.321177 5.163209 5.448175 3.971269 3.149953 3.830053 2.620610 1.793388 0.000000 6.521690 3.411962 4.434350 3.429507 2.727789 2.200600 2.799886 3.521414 1.103663 3.433506 4.626903 4.663427 3.158641 3.795597 4.372698 3.830763 1.793566 1.792647 0.000000 2.957527 2.741422 3.912158 2.097956 4.298197 4.147452 2.707252 4.856230 5.188768 3.375083 1.103071 2.177677 5.265448 5.896019 4.580862 5.022083 6.172999 5.352045 5.168173 0.000000 2.970598 3.983769 2.594561 2.090574 3.938770 4.418860 3.376034 5.297540 5.539393 2.642587 1.102768 2.178805 4.725993 6.170024 4.931017 5.803065 6.379145 6.030029 5.367386 1.803351 0.000000 2.428273 3.126849 4.426320 2.780958 4.670302 4.464095 3.168881 5.698365 4.788977 3.887130 2.201388 1.099466 5.589873 6.608428 5.886793 5.816413 5.841933 4.904658 4.284630 2.526717 3.106421 0.000000 2.428744 4.274321 3.319059 2.785216 4.354377 4.734128 3.772005 6.094293 5.187255 3.278762 2.201217 1.099563 5.096575 6.869892 6.175362 6.519471 6.079258 5.658212 4.543953 3.105303 2.520662 1.817478 0.000000 C7H11ClN2O2 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 0 179.54009999999994 AuxInfo=1/0/N:8,9,12,11,7,10,6,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:23ClO1O1NNCC3CCC3CCHHHHHHHHHHH/rB:;;;;s5;s2s4s6;s6;s6;s3s4s5;s4;s1s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4856377 0.4259781 0.3679329 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= 4851 NPrTT= 24155 LenC2= 4485 LenP2D= 15414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -992.335415075333 -992.053865957322 0.281549118012 -992.537834517799 -0.483968560477 -992.622780555037 -0.084946037238 -992.646761148687 -0.023980593650 -992.652737961520 -0.005976812833 -992.653234354894 -0.000496393374 -992.653289824882 -0.000055469988 -992.653293546348 -0.000003721466 -992.653330115634 -0.000036569287 -992.653330070945 0.000000044689 -992.653330189165 -0.000000118221 -992.653330318263 -0.000000129097 -992.653330351272 -0.000000033009 -992.653330352439 -0.000000001167 -992.653330352511 -0.000000000073 -992.653330352514 -0.000000000003 -992.653330352530 -0.000000000016 -992.653330353 18 9.888955598329e+02 -3.958047358091e+03 1.165799782426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.94D-15 1.39D-09 XBig12= 1.62D+02 7.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.94D-15 1.39D-09 XBig12= 8.21D+01 1.67D+00. 69 vectors produced by pass 2 Test12= 6.94D-15 1.39D-09 XBig12= 3.73D-01 8.22D-02. 69 vectors produced by pass 3 Test12= 6.94D-15 1.39D-09 XBig12= 3.57D-04 2.49D-03. 46 vectors produced by pass 4 Test12= 6.94D-15 1.39D-09 XBig12= 5.01D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 6.94D-15 1.39D-09 XBig12= 3.98D-12 3.41D-07. 1 vectors produced by pass 6 Test12= 6.94D-15 1.39D-09 XBig12= 8.88D-16 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.036 6.535 100.654 -6.258 1.348 72.801 202.644 19.781 209.364 -16.204 7.242 110.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT813.800S 2018-04-21T00:07:48.000+02:00 -100.69127 -18.77045 -18.76076 -14.06954 -14.04863 -10.05141 -10.02963 -9.99030 -9.96288 -9.95969 -9.91590 -9.91538 -9.16992 -6.99579 -6.98206 -6.98172 -1.00107 -0.97329 -0.91202 -0.85866 -0.77677 -0.74090 -0.69901 -0.65111 -0.61644 -0.60412 -0.56953 -0.54013 -0.48447 -0.46096 -0.45114 -0.43656 -0.42629 -0.40153 -0.39677 -0.38342 -0.38077 -0.36757 -0.36202 -0.35940 -0.35046 -0.34807 -0.34240 -0.33433 -0.26427 -0.25495 -0.25083 -0.24901 -0.23954 -0.22938 -0.06934 -0.03337 -0.00414 0.04369 0.07050 0.08002 0.08545 0.09379 0.09915 0.10952 0.11788 0.12540 0.12919 0.14284 0.15060 0.15499 0.16640 0.17305 0.18229 0.18319 0.19114 0.20087 0.22438 0.22737 0.24456 0.24877 0.25981 0.26642 0.27521 0.28974 0.31075 0.31683 0.32873 0.34511 0.36157 0.36928 0.37286 0.38363 0.39078 0.42824 0.43874 0.45975 0.47159 0.50199 0.52701 0.53147 0.57161 0.58798 0.60576 0.63015 0.64600 0.68242 0.70709 0.72340 0.73048 0.77296 0.77879 0.79843 0.80786 0.82789 0.84591 0.85936 0.89095 0.89492 0.93162 0.94550 0.95195 0.99835 1.02963 1.04751 1.07108 1.07633 1.08272 1.11273 1.12854 1.15384 1.17034 1.18181 1.23671 1.31122 1.41470 1.46804 1.65318 1.70503 5.90303 5.90424 5.91877 8.66245 22.34142 22.41483 22.47429 22.56574 22.58293 22.60225 22.62084 31.44304 31.50443 41.52738 41.54212 217.53749 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 Cl O O N N C C C C C C C H H H H H H H H H H H -0.048318 -0.216370 -0.240052 -0.206623 -0.417484 0.180218 0.164247 -0.673052 -0.674858 0.200145 -0.312571 -0.578114 0.326116 0.218776 0.234086 0.247939 0.218973 0.248231 0.231227 0.263180 0.265742 0.286429 0.282132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N C C C C C C C -0.048318 -0.216370 -0.240052 -0.206623 -0.091368 0.180218 0.164247 0.027749 0.023574 0.200145 0.216350 -0.009552 0.00000 -2.01897956e+00 4.54015775e-03 4.04696449e-01 1.33036120e+02 6.53517091e+00 1.00653966e+02 -6.25801565e+00 1.34798064e+00 7.28008915e+01 -5.8033 -0.0026 -0.0021 -0.0015 0.9685 7.1564 32.4402 51.5432 75.2125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7665 51.5196 75.1534 98.7386 134.5576 197.2182 203.9734 213.5825 230.8229 259.8945 283.3600 313.5529 329.2791 405.1795 438.8444 471.5814 564.4865 602.2907 620.0260 676.6699 696.9880 716.3794 745.8538 780.4664 879.6872 920.9821 936.5206 971.5969 1003.3867 1018.4962 1054.6015 1084.9748 1172.8697 1173.7859 1201.6425 1227.4928 1267.1148 1268.4948 1332.3905 1346.1150 1360.2137 1375.1969 1380.7622 1400.0941 1449.8313 1458.5942 1459.3783 1462.2925 1477.1834 1484.4534 1652.5183 1716.6968 2989.3835 2991.5479 3038.3008 3065.0282 3088.3878 3092.8798 3103.4459 3106.4688 3107.8724 3153.6031 3604.4007 4.4533 4.7443 2.8446 4.8961 7.6546 1.1971 2.4319 6.6083 1.2748 2.6208 2.6392 2.4777 5.2910 5.7855 3.7831 1.1654 4.9226 7.7952 3.2266 7.5665 9.3923 5.8780 6.2160 1.2373 3.3545 2.2070 1.5021 1.8003 1.3049 2.0936 3.6978 1.7456 4.6046 4.1097 2.1213 1.8603 1.5392 1.7866 1.3526 2.7926 1.6234 1.1902 1.6973 1.3567 1.0881 1.0523 1.0931 1.0490 1.0668 1.0651 10.8960 9.9045 1.0349 1.0354 1.0592 1.0557 1.1008 1.1001 1.1010 1.1063 1.1005 1.1128 1.0800 0.0026 0.0074 0.0095 0.0281 0.0817 0.0274 0.0596 0.1776 0.0400 0.1043 0.1249 0.1435 0.3380 0.5596 0.4293 0.1527 0.9242 1.6661 0.7308 2.0413 2.6883 1.7773 2.0374 0.4441 1.5294 1.1029 0.7762 1.0013 0.7740 1.2796 2.4231 1.2107 3.7320 3.3361 1.8047 1.6515 1.4560 1.6938 1.4148 2.9814 1.7697 1.3262 1.9065 1.5669 1.3476 1.3190 1.3716 1.3216 1.3715 1.3828 17.5311 17.1976 5.4492 5.4593 5.7606 5.8436 6.1863 6.2005 6.2477 6.2900 6.2626 6.5203 8.2665 0.2961 1.4705 1.3465 0.6777 3.1449 0.2934 1.0611 3.3858 1.9406 5.4700 4.5134 0.7756 23.0547 14.6912 1.8073 138.6605 27.9129 15.0522 2.1641 31.7105 8.5827 5.8607 19.2751 16.0626 3.0606 5.6175 2.3227 19.5133 0.8569 16.1077 1.1248 42.0040 18.9190 13.5345 8.3661 7.7918 41.4770 76.4352 54.3073 152.1614 5.7304 18.4586 96.3061 46.5146 24.9537 14.6341 11.1922 2.0712 8.3419 24.0953 502.3469 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