Gaussian 09 GINC-KIMIK2070 CBGUSER 000049096 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 201.56549999999993 0 1 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16214.inp" -scrdir="/scratch/" chk=000049096.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049096 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 9 8 14 14 14 25 26 6 7 15 16 8 17 18 9 10 19 20 11 12 21 13 22 13 23 24 1.7261 1.4209 1.3692 1.2265 1.3729 1.0145 1.0144 1.5324 1.4948 1.096 1.0987 1.5223 1.098 1.0976 1.3949 1.3949 1.0964 1.0963 1.3949 1.3949 1.0869 1.395 1.087 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 14 25 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 2 2 2 6 6 19 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 25 26 26 7 15 16 15 16 16 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 7 11 11 12 21 21 13 22 22 13 23 23 12 24 24 3 4 4 116.1317 121.3935 121.3904 117.2161 112.1389 110.6349 108.9385 111.382 109.2091 104.2028 112.0129 110.3292 110.6685 109.296 109.0155 105.2878 121.6545 118.3369 120.0086 108.871 109.4382 109.471 109.96 109.959 109.1274 121.3213 118.6762 120.0024 119.9936 120.8985 119.1077 119.9908 120.9209 119.0884 119.9976 120.0058 119.9965 120.007 120.0084 119.9845 124.8868 110.8093 124.3039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 25 25 26 26 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 5 5 10 10 5 5 9 9 1 1 7 7 7 7 21 21 9 9 22 22 10 10 23 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 19 20 3 4 2 3 2 3 8 17 18 8 17 18 8 17 18 9 10 9 10 9 10 2 19 20 2 19 20 2 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 -179.9934 59.7955 -59.7637 -0.007 179.9938 0.0012 -179.998 179.9974 -0.0018 -178.0157 59.9861 -56.1362 -53.0005 -174.9987 68.879 60.9778 -61.0204 -177.1427 89.924 -90.0016 -34.6785 145.3958 -149.2257 30.8486 -179.3663 -59.4781 60.7059 -56.7791 63.1091 -176.7068 57.8125 177.7007 -62.1152 0.0108 -179.914 179.9353 0.0104 179.922 0.104 -0.0049 -179.8229 -179.9279 0.046 -0.0011 179.9729 -0.0099 -179.9485 179.8113 -0.1273 -0.0137 179.9758 -179.9881 0.0014 0.0192 -179.9703 179.9578 -0.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5557 LenP2D= 18291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.54D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00410 0.00492 0.01351 0.01603 0.02048 0.02050 0.02096 0.02113 0.02153 0.02156 0.02156 0.02156 0.02156 0.02159 0.02161 0.03739 0.04203 0.04813 0.04930 0.05390 0.05453 0.06037 0.08076 0.09376 0.11082 0.11930 0.12767 0.13574 0.14665 0.15862 0.16000 0.16005 0.16007 0.16049 0.17604 0.21812 0.21931 0.22096 0.22313 0.22627 0.24960 0.24991 0.25075 0.25386 0.26628 0.28745 0.29326 0.30339 0.33352 0.33839 0.33933 0.33993 0.34094 0.34122 0.34687 0.35151 0.35207 0.35270 0.35705 0.40194 0.42301 0.43071 0.45247 0.45370 0.46320 0.46424 0.46675 0.49564 0.50570 0.54716 0.87757 RFO step: Lambda=-1.73294938D-06. 1 2 3 0.00158218 0.00000510 0.00000000 0.00000286 0.00000022 0.00000022 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 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 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 3.47163 2.80772 2.66275 2.37370 2.60537 1.92161 1.91930 2.93877 2.86908 2.09056 2.09152 2.88975 2.08957 2.08791 2.67507 2.68577 2.09070 2.09020 2.66055 2.66752 2.07247 2.67032 2.06682 2.67100 2.06944 2.06927 2.00534 2.10293 2.07057 2.10964 1.95568 1.89973 1.90637 1.92032 1.90683 1.87302 1.93663 1.91599 1.91469 1.91188 1.90998 1.87358 2.14903 2.10464 2.02922 1.86255 1.90015 1.90040 1.95832 1.95451 1.88667 2.08595 2.04609 2.15113 2.12780 2.06428 2.09110 2.07562 2.09641 2.11116 2.09300 2.09362 2.09656 2.08959 2.08776 2.10583 2.17383 1.90689 2.20245 3.12619 1.00897 -1.04420 -0.01469 3.12187 -0.00670 3.12975 -3.13824 -0.00179 -3.13222 1.03516 -1.01967 -1.00437 -3.12017 1.10818 1.03558 -1.08022 -3.13505 1.44791 -1.66674 -0.66812 2.50042 -2.72016 0.44838 -3.13822 -1.05840 1.06701 -1.02001 1.05981 -3.09796 1.02964 3.10946 -1.04831 0.02814 -3.11726 -3.13932 -0.00153 3.11463 -0.03007 -0.00180 3.13669 3.14139 0.00165 0.00352 -3.13622 0.00306 3.14008 -3.13537 0.00165 -0.00217 -3.14104 3.13755 -0.00132 -0.00100 3.13784 -3.13801 0.00083 -0.00019 -0.00002 -0.00002 0.00014 0.00011 0.00000 0.00002 -0.00003 0.00015 0.00009 0.00004 0.00006 0.00006 0.00003 0.00021 0.00003 0.00005 0.00006 0.00011 0.00011 0.00002 0.00004 0.00005 0.00007 0.00004 0.00003 0.00013 0.00002 0.00000 -0.00002 0.00008 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00006 -0.00009 0.00003 -0.00003 0.00000 0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00020 0.00026 -0.00022 0.00025 -0.00027 0.00020 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00052 -0.00020 0.00016 -0.00020 0.00007 -0.00008 -0.00009 0.00001 -0.00010 0.00000 0.00008 -0.00004 0.00005 0.00003 0.00003 0.00006 0.00004 0.00009 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00040 0.00014 -0.00040 0.00026 -0.00028 -0.00009 0.00018 0.00002 0.00008 0.00011 -0.00022 -0.00002 -0.00008 0.00013 0.00022 -0.00003 -0.00002 -0.00005 0.00007 -0.00021 -0.00002 -0.00010 0.00010 0.00027 -0.00005 0.00004 0.00009 -0.00013 0.00002 -0.00004 0.00003 0.00008 -0.00009 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00025 -0.00049 0.00024 0.00106 0.00108 0.00121 -0.00231 0.00306 -0.00262 0.00286 -0.00311 0.00237 -0.00041 -0.00043 -0.00033 -0.00064 -0.00065 -0.00056 -0.00045 -0.00046 -0.00037 0.00164 0.00174 0.00193 0.00203 0.00174 0.00183 0.00015 0.00004 0.00025 0.00007 -0.00003 0.00017 0.00025 0.00014 0.00035 -0.00046 -0.00003 -0.00056 -0.00013 0.00006 -0.00004 0.00016 0.00006 0.00033 0.00040 -0.00010 -0.00003 0.00004 0.00000 0.00014 0.00010 0.00030 0.00004 0.00023 -0.00003 -0.00027 -0.00001 -0.00023 0.00004 -0.00052 0.00051 0.00006 -0.00031 0.00042 -0.00008 0.00013 -0.00001 0.00010 0.00028 0.00011 -0.00001 0.00016 0.00000 0.00013 -0.00006 -0.00003 0.00000 0.00002 0.00016 -0.00005 0.00003 0.00007 0.00002 0.00008 0.00003 0.00086 -0.00001 0.00074 -0.00073 0.00066 0.00019 -0.00029 -0.00001 -0.00015 -0.00045 0.00035 0.00001 0.00032 -0.00017 -0.00038 -0.00015 -0.00011 -0.00001 0.00013 0.00033 0.00025 0.00017 -0.00021 -0.00058 0.00008 0.00008 0.00004 -0.00012 -0.00007 0.00016 -0.00009 0.00005 0.00015 -0.00021 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00008 -0.00025 0.00059 -0.00034 -0.00262 -0.00270 -0.00303 -0.00065 0.00089 -0.00057 0.00100 -0.00102 0.00055 0.00173 0.00171 0.00170 0.00228 0.00226 0.00225 0.00169 0.00167 0.00166 -0.00314 -0.00335 -0.00382 -0.00403 -0.00318 -0.00339 -0.00033 0.00007 -0.00041 -0.00020 0.00019 -0.00028 -0.00070 -0.00031 -0.00078 0.00076 0.00001 0.00097 0.00022 -0.00003 0.00016 -0.00023 -0.00004 -0.00062 -0.00075 0.00011 -0.00002 -0.00009 -0.00008 -0.00028 -0.00028 -0.00043 -0.00004 -0.00031 0.00008 0.00043 0.00003 0.00042 0.00003 -0.00063 -0.00001 -0.00013 -0.00014 0.00022 -0.00001 0.00005 -0.00009 0.00011 0.00018 0.00011 0.00006 0.00012 0.00005 0.00016 -0.00003 0.00003 0.00004 0.00010 0.00015 -0.00002 0.00003 0.00007 0.00005 0.00006 0.00003 0.00046 0.00014 0.00035 -0.00047 0.00038 0.00010 -0.00012 0.00000 -0.00007 -0.00033 0.00013 -0.00001 0.00023 -0.00004 -0.00016 -0.00018 -0.00013 -0.00006 0.00019 0.00012 0.00023 0.00006 -0.00011 -0.00031 0.00003 0.00012 0.00013 -0.00025 -0.00005 0.00011 -0.00006 0.00013 0.00006 -0.00020 -0.00005 0.00005 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00010 -0.00010 -0.00156 -0.00162 -0.00182 -0.00296 0.00394 -0.00319 0.00386 -0.00413 0.00292 0.00132 0.00128 0.00137 0.00164 0.00161 0.00169 0.00124 0.00120 0.00128 -0.00149 -0.00161 -0.00188 -0.00200 -0.00144 -0.00156 -0.00018 0.00011 -0.00016 -0.00013 0.00016 -0.00011 -0.00046 -0.00017 -0.00043 0.00030 -0.00002 0.00041 0.00009 0.00003 0.00013 -0.00007 0.00002 -0.00030 -0.00035 0.00001 -0.00005 -0.00005 -0.00009 -0.00014 -0.00018 -0.00013 0.00000 -0.00008 0.00005 0.00015 0.00002 0.00019 0.00006 3.47100 2.80772 2.66261 2.37356 2.60559 1.92160 1.91935 2.93868 2.86920 2.09074 2.09163 2.88982 2.08970 2.08796 2.67523 2.68573 2.09073 2.09025 2.66066 2.66767 2.07245 2.67035 2.06689 2.67104 2.06950 2.06930 2.00580 2.10306 2.07092 2.10917 1.95606 1.89983 1.90625 1.92032 1.90676 1.87269 1.93677 1.91598 1.91492 1.91185 1.90982 1.87340 2.14890 2.10458 2.02942 1.86266 1.90037 1.90046 1.95821 1.95420 1.88670 2.08607 2.04623 2.15088 2.12775 2.06439 2.09104 2.07575 2.09647 2.11096 2.09295 2.09367 2.09656 2.08961 2.08779 2.10578 2.17383 1.90700 2.20236 3.12462 1.00735 -1.04603 -0.01765 3.12582 -0.00989 3.13361 3.14082 0.00113 -3.13090 1.03645 -1.01830 -1.00273 -3.11857 1.10987 1.03681 -1.07902 -3.13377 1.44641 -1.66835 -0.67000 2.49842 -2.72160 0.44682 -3.13840 -1.05829 1.06685 -1.02014 1.05997 -3.09807 1.02918 3.10929 -1.04875 0.02843 -3.11728 -3.13892 -0.00144 3.11467 -0.02994 -0.00187 3.13670 3.14110 0.00130 0.00353 -3.13626 0.00302 3.14000 -3.13551 0.00147 -0.00231 -3.14105 3.13747 -0.00127 -0.00084 3.13787 -3.13782 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000068 0.009267 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.131029e-06 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 9 8 14 14 14 25 26 6 7 15 16 8 17 18 9 10 19 20 11 12 21 13 22 13 23 24 1.8371 1.4858 1.4091 1.2561 1.3787 1.0169 1.0156 1.5551 1.5183 1.1063 1.1068 1.5292 1.1058 1.1049 1.4156 1.4212 1.1063 1.1061 1.4079 1.4116 1.0967 1.4131 1.0937 1.4134 1.0951 1.095 -DE/DX = -0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0 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 8 14 14 25 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 2 2 2 6 6 19 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 25 26 26 7 15 16 15 16 16 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 7 11 11 12 21 21 13 22 22 13 23 23 12 24 24 3 4 4 114.8974 120.4888 118.6351 120.8735 112.0525 108.8464 109.2269 110.0264 109.2531 107.3164 110.9609 109.778 109.7035 109.5428 109.4338 107.3482 123.1302 120.5872 116.2659 106.716 108.8704 108.8847 112.2033 111.985 108.0981 119.5163 117.2326 123.2507 121.9141 118.2744 119.8113 118.924 120.1155 120.9604 119.92 119.9556 120.1239 119.7249 119.6198 120.6551 124.5511 109.2569 126.1912 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 14 14 14 8 8 25 25 26 26 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 5 5 10 10 5 5 9 9 1 1 7 7 7 7 21 21 9 9 22 22 10 10 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 19 20 3 4 2 3 2 3 8 17 18 8 17 18 8 17 18 9 10 9 10 9 10 2 19 20 2 19 20 2 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 179.1173 57.81 -59.8283 -0.8414 178.87 -0.384 179.3215 180.1921 -0.1024 -179.463 59.3105 -58.4225 -57.5463 -178.7728 63.4941 59.3343 -61.8922 -179.6253 82.9589 -95.4972 -38.2803 143.2636 -155.8534 25.6904 -179.8068 -60.642 61.1352 -58.4421 60.7227 -177.5001 58.9939 178.1588 -60.064 1.6122 -178.6058 -179.8698 -0.0879 178.4554 -1.7229 -0.1029 179.7188 179.9886 0.0946 0.2019 -179.692 0.1755 179.9135 -179.6435 0.0944 -0.1245 -179.9685 179.7685 -0.0755 -0.0572 179.7852 -179.7947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.56549999999993 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557818 0.000000 7.005617 2.302136 0.000000 7.593341 2.257259 2.299381 0.000000 3.083278 3.765663 5.153609 6.016788 0.000000 3.675767 2.394913 4.207303 4.641526 1.532352 0.000000 2.725526 4.906541 6.554778 7.150353 1.494800 2.511760 0.000000 4.658405 1.420890 2.709927 3.565470 2.532634 1.522318 3.863139 0.000000 1.726146 5.645895 7.331407 7.832388 2.523592 3.359166 1.394865 4.691528 0.000000 4.016769 5.609699 7.311595 7.797118 2.481811 3.316422 1.394855 4.663506 2.416073 0.000000 2.689985 6.860997 8.661988 9.012944 3.798468 4.577028 2.416013 5.993536 1.394873 2.789961 0.000000 4.515665 6.831308 8.645284 8.982391 3.770830 4.545785 2.415953 5.971670 2.789802 1.394938 2.416184 0.000000 3.992702 7.380163 9.247917 9.534112 4.284030 5.063401 2.789638 6.538067 2.415948 2.416056 1.394953 1.394917 0.000000 6.660756 1.369183 1.226472 1.372928 4.894447 3.668679 6.157057 2.367971 6.899631 6.870174 8.160360 8.135537 8.710944 0.000000 2.699314 4.059535 5.110081 6.234528 1.095961 2.175526 2.151770 2.738159 2.712242 3.338667 4.074302 4.515574 4.807965 5.029999 0.000000 4.076155 4.065384 5.167271 6.242144 1.098742 2.155970 2.126597 2.774545 3.361953 2.595924 4.505651 3.966942 4.745213 5.056941 1.731840 0.000000 4.447432 2.617757 4.608427 4.708307 2.173194 1.098000 2.772578 2.151220 3.780173 3.121939 4.790807 4.290552 5.000989 3.919898 3.083219 2.501614 0.000000 3.184964 2.621329 4.605535 4.713138 2.177155 1.097564 2.748219 2.147301 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71049 -18.79642 -18.73754 -14.02009 -10.04416 -9.95894 -9.94619 -9.92244 -9.91432 -9.91117 -9.91022 -9.90872 -9.90247 -9.89786 -9.19166 -7.01684 -7.00366 -7.00299 -1.02806 -0.94050 -0.83643 -0.83518 -0.77644 -0.74013 -0.69662 -0.67319 -0.63697 -0.57602 -0.55875 -0.53305 -0.52856 -0.50470 -0.47052 -0.46319 -0.45292 -0.43497 -0.41968 -0.39913 -0.39408 -0.39086 -0.37979 -0.37043 -0.35179 -0.34887 -0.33452 -0.32177 -0.31520 -0.30343 -0.29456 -0.29131 -0.27220 -0.24761 -0.23356 -0.23250 -0.22503 -0.21894 -0.04511 -0.04002 0.00703 0.01993 0.05279 0.08644 0.09249 0.09808 0.10434 0.11354 0.12522 0.12826 0.13208 0.13993 0.14614 0.16097 0.16694 0.18382 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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 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 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97443 1.00954 1.08773 0.92187 1.80039 1.78622 1.80242 0.22714 0.22808 0.22741 0.89738 0.71966 0.91852 0.88714 0.59438 0.95594 1.13224 0.85946 0.94332 0.85718 0.99929 1.29280 1.18523 0.14773 0.46144 0.37528 1.13245 0.85927 0.97096 0.83496 1.26511 1.06980 1.07599 0.42048 0.39126 0.24387 1.15905 0.83139 0.82265 0.70303 0.98318 1.20365 0.97777 0.20739 0.53829 0.19496 1.17419 0.81417 0.71986 0.68003 0.86525 0.94912 0.89349 0.06718 0.25619 0.15218 1.17425 0.81417 0.72730 0.60511 0.85048 0.93940 0.89257 0.04408 0.22109 0.14191 1.17433 0.81388 0.75778 0.32318 0.89985 0.91332 0.79956 -0.11075 -0.31213 0.10450 1.17432 0.81420 0.74744 0.58993 0.81715 0.98152 0.82319 0.02723 0.21766 0.07392 1.17433 0.81382 0.74308 0.69608 0.92300 0.81656 0.87137 0.12799 -0.00988 0.24920 1.17435 0.81401 0.75381 0.52791 0.90835 0.92715 0.80017 0.12496 0.14598 0.23407 1.17435 0.81403 0.75379 0.49864 0.89090 0.94325 0.79862 0.03652 0.10895 0.20353 1.17437 0.81412 0.75548 0.50710 0.90234 0.93897 0.78604 0.04446 0.12611 0.19329 1.17438 0.81414 0.75557 0.51718 0.91965 0.91246 0.79470 0.15863 -0.03236 0.21771 1.17446 0.81440 0.80177 0.10711 0.82469 0.79614 0.87780 0.12357 0.14358 0.06935 0.51425 0.25060 0.51733 0.26623 0.51618 0.25694 0.51535 0.24492 0.51834 0.26238 0.51784 0.25521 0.51962 0.23259 0.51633 0.23163 0.52025 0.24523 0.51943 0.24305 0.49106 0.18059 0.48929 0.17161 -1.0245 -1.9764 2.4376 3.3012 -80.2737 -87.5392 -88.7543 -0.3158 13.3177 1.0318 5.2487 -2.0168 -3.2319 -0.3158 13.3177 1.0318 40.2292 -58.3093 11.2577 0.8673 -39.0562 119.6116 24.8221 -17.3900 -2.4987 -4.6199 -4578.8014 -821.2464 -304.7183 7.1711 438.0020 125.2976 6.4157 65.0304 -6.2488 -1021.6977 -921.4894 -197.0470 -6.3653 -14.0243 3.6009 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 0 201.56549999999993 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505426 0.000000 7.078040 2.360272 0.000000 7.527359 2.273258 2.350283 0.000000 3.167673 3.818550 5.224112 6.084635 0.000000 3.643794 2.419294 4.261513 4.683623 1.555132 0.000000 2.818034 4.968063 6.646159 7.228556 1.518254 2.548823 0.000000 4.657065 1.485783 2.764808 3.635162 2.541316 1.529190 3.895989 0.000000 1.837107 5.671667 7.443005 7.866453 2.580361 3.366636 1.415586 4.728544 0.000000 4.117704 5.769904 7.467657 7.980694 2.553632 3.448890 1.421246 4.776420 2.409253 0.000000 2.779265 6.904636 8.788302 9.058407 3.885901 4.619187 2.484276 6.055371 1.407904 2.818173 0.000000 4.631402 6.983545 8.808321 9.156870 3.862489 4.675100 2.476630 6.090360 2.794837 1.411592 2.444421 0.000000 4.103066 7.483947 9.401388 9.648417 4.385879 5.158511 2.867998 6.638031 2.429685 2.445555 1.413070 1.413430 0.000000 6.667264 1.409064 1.256109 1.378704 4.972795 3.723756 6.250990 2.440445 6.978175 7.051718 8.253940 8.315022 8.854338 0.000000 2.775064 4.110249 5.209212 6.298757 1.106277 2.180315 2.163173 2.753190 2.772049 3.388430 4.150241 4.587287 4.892845 5.117143 0.000000 4.201100 4.123725 5.216266 6.315202 1.106784 2.185640 2.153659 2.773694 3.437541 2.660451 4.616987 4.058675 4.860784 5.128762 1.782612 0.000000 4.396496 2.640258 4.651481 4.754196 2.192001 1.105755 2.795511 2.166189 3.749014 3.263898 4.799519 4.418872 5.074724 3.970174 3.096115 2.532110 0.000000 3.050300 2.642860 4.670216 4.754652 2.190387 1.104875 2.787038 2.164133 3.129793 3.863334 4.328942 4.887623 5.081456 3.980362 2.535217 3.098704 1.781018 0.000000 5.448200 2.120109 2.690739 3.959654 2.822687 2.200247 4.236946 1.106349 5.292755 4.889520 6.597133 6.271056 7.013256 2.691095 3.130166 2.599446 2.541720 3.102730 0.000000 4.425957 2.120097 2.728391 3.957280 2.823257 2.197332 4.230359 1.106089 4.869249 5.309304 6.258147 6.609105 7.014996 2.706147 2.578244 3.160798 3.102271 2.532028 1.791012 0.000000 4.984459 5.659178 7.192882 7.803560 2.734883 3.540347 2.167807 4.662456 3.403964 1.096705 3.914869 2.175917 3.438451 6.848442 3.679388 2.414384 3.186524 4.214214 4.537079 5.312958 0.000000 2.880557 7.572442 9.463762 9.654727 4.753325 5.399391 3.464804 6.792459 2.173388 3.911718 1.093712 3.442758 2.187034 8.905241 4.855799 5.568676 5.659603 4.936511 7.431658 6.890422 5.008396 0.000000 5.726493 7.711048 9.509146 9.829654 4.729291 5.494466 3.462324 6.859278 3.889905 2.176142 3.438444 1.095100 2.179603 9.017393 5.521450 4.742460 5.087368 5.799795 6.922824 7.462426 2.503630 4.352799 0.000000 4.952898 8.504037 10.469691 10.631902 5.480875 6.215596 3.962990 7.709461 3.422723 3.442266 2.173780 2.185200 1.095010 9.887498 5.968205 5.935353 6.079443 6.086610 8.091132 8.092958 4.348797 2.516966 2.521346 0.000000 7.389653 2.402637 3.243813 1.016871 6.138730 4.635178 7.116396 3.884382 7.671909 7.824423 8.768548 8.901159 9.333811 2.087458 6.449935 6.471275 4.573384 4.561714 4.350300 4.332679 7.712446 9.329104 9.560142 10.266497 0.000000 8.434253 3.219520 2.610012 1.015648 6.989162 5.638696 8.187507 4.484580 8.836768 8.941496 10.049260 10.140948 10.650216 2.067481 7.146515 7.162919 5.729861 5.732392 4.696819 4.698124 8.724580 10.637171 10.802257 11.640159 1.767909 0.000000 1.2384957 0.2194879 0.2007602 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5522 LenP2D= 18122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.34D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.35400580588 -1052.33628166759 0.017724138290 -1052.58968596190 -0.253404294310 -1052.50273803878 0.086947923121 -1052.65391927407 -0.151181235298 -1052.68751820080 -0.033598926731 -1052.68825100375 -0.000732802942 -1052.68837546313 -0.000124459385 -1052.68838294096 -0.000007477824 -1052.68846309807 -0.000080157111 -1052.68846283055 0.000000267513 -1052.68846338284 -0.000000552284 -1052.68846345618 -0.000000073338 -1052.68846348324 -0.000000027067 -1052.68846348538 -0.000000002139 -1052.68846348549 -0.000000000102 -1052.68846348547 0.000000000017 -1052.68846349 17 1.049431896655e+03 -4.330938416046e+03 1.301644775239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03088522e-01 -7.77589581e-01 9.59033728e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018494653 0.041269204 -0.001267541 -0.002302737 -0.007107757 0.033805309 0.012498151 0.009407965 -0.044743445 0.003232077 -0.003358012 0.016727477 0.008653230 -0.002411935 -0.009858996 0.005215121 0.000937563 0.008476358 0.019068528 0.001243426 -0.011451308 -0.021969420 0.002772053 -0.018372701 -0.020142688 -0.027511099 0.004996848 -0.008023315 -0.007849695 0.002965254 -0.009730196 0.008625856 0.005784906 -0.004396940 -0.012948512 0.000661019 -0.008834264 -0.001577763 0.003525023 0.014318168 -0.004456123 0.025603523 0.001288943 0.008330456 0.000618868 0.000802167 -0.006202846 -0.002698971 -0.001226046 -0.006250986 0.000708228 -0.001609724 0.005624851 0.002891895 0.002084487 -0.002441552 -0.007741528 0.001500583 0.005173877 -0.005935104 0.005308859 -0.002590697 -0.003344115 -0.001057993 0.005757721 0.001232921 -0.003009212 -0.005816762 0.000215227 -0.005800478 0.000373406 0.002412754 -0.004412264 -0.000396621 0.001533814 0.000050310 0.001403981 -0.006745715 0.044743445 0.011685631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.70256986825 -1052.70265022497 -0.000080356725 -1052.70264759055 0.000002634421 -1052.70267496967 -0.000027379117 -1052.70267501770 -0.000000048035 -1052.70267509014 -0.000000072438 -1052.70267521114 -0.000000120996 -1052.70267522714 -0.000000016001 -1052.70267522799 -0.000000000854 -1052.70267522810 -0.000000000109 -1052.70267522808 0.000000000016 -1052.70267523 11 1.048496765016e+03 -4.299422362815e+03 1.286552352208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704596 -18.794494 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-0.04059 -0.06673 -0.47572 0.21238 -0.00665 0.02402 -0.02873 0.17160 0.97579 -0.07436 -0.01397 -0.24896 -0.04156 -0.00120 0.00154 -0.00443 -0.00481 -0.01611 -0.02007 -0.00853 -0.00353 -0.00008 -0.01047 -0.00143 -0.01705 0.00894 -0.00043 -0.01673 -0.00366 -0.02230 -0.00099 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97467 1.01014 1.08691 0.93078 1.79945 1.78566 1.80243 0.22763 0.22872 0.22777 0.88023 0.70486 0.91450 0.90398 0.64779 0.97695 1.13238 0.85934 0.94931 0.88774 0.98023 1.29089 1.15061 0.18158 0.47684 0.38567 1.13252 0.85921 0.97404 0.84943 1.25786 1.07206 1.05357 0.42827 0.40597 0.24914 1.15906 0.83139 0.82276 0.70917 0.98394 1.20632 0.96758 0.20704 0.54417 0.18638 1.17424 0.81419 0.71921 0.69155 0.84848 0.94500 0.88625 0.06666 0.26134 0.15033 1.17428 0.81420 0.72655 0.61744 0.84110 0.94008 0.88412 0.04261 0.21987 0.13325 1.17441 0.81392 0.75743 0.36801 0.89085 0.89397 0.79411 -0.09296 -0.29695 0.09591 1.17443 0.81418 0.74773 0.61572 0.80304 0.97534 0.79871 0.03213 0.21811 0.07659 1.17451 0.81380 0.74322 0.73745 0.89747 0.76807 0.86186 0.09881 -0.00079 0.22772 1.17440 0.81404 0.75371 0.55011 0.89665 0.91158 0.80043 0.11330 0.15004 0.23839 1.17438 0.81407 0.75432 0.51835 0.87929 0.93504 0.80117 0.03677 0.10957 0.20504 1.17441 0.81416 0.75532 0.51809 0.89108 0.92818 0.78772 0.05937 0.11929 0.18582 1.17442 0.81417 0.75559 0.53512 0.91101 0.89801 0.79466 0.15910 -0.02527 0.21312 1.17457 0.81442 0.80360 0.13059 0.80896 0.77655 0.86915 0.11874 0.15505 0.05846 0.50921 0.25888 0.51349 0.27338 0.51228 0.26448 0.51108 0.24892 0.51313 0.26319 0.51299 0.25810 0.51529 0.24612 0.51165 0.23338 0.51526 0.25353 0.51483 0.25005 0.48752 0.17659 0.48827 0.17193 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.070308 -0.294578 -0.282062 -0.617809 -0.557251 -0.393518 0.601313 -0.255971 -0.322126 -0.402658 -0.228005 -0.233440 -0.229926 0.289904 0.231914 0.213125 0.223247 0.240004 0.223677 0.228908 0.238588 0.254962 0.231207 0.235116 0.335890 0.339799 0.00000 -4.93533956e-01 -8.00203051e-01 9.38950962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2544 -2.0339 2.3866 3.3773 -79.3262 -88.5661 -88.4485 2.1533 13.4381 1.4423 6.1208 -3.1192 -3.0016 2.1533 13.4381 1.4423 29.4991 -59.3150 7.7649 -0.3120 -32.3135 124.8483 24.8786 -15.6315 -5.6061 -5.5389 -4683.3523 -838.8478 -328.4520 50.1033 461.0120 112.5836 -14.7346 76.8076 -27.8469 -1045.7476 -940.9406 -203.3167 -5.4253 -12.8168 4.0322 0 -1052.7026752 8.888E-9 1.357E-4 4.5506381,-2.3190567,-2.2315814,1.600933,9.9908828,1.0723249 C01 [X(C10H12Cl1N1O2)] -0.493534 -0.8002031 0.938951 @ -0.000082006 -0.000176191 0.000009236 0.000029857 -0.000158646 -0.000109254 0.000055134 -0.000309121 -0.000165737 0.000030172 -0.000224369 0.000045755 0.000139220 -0.000025351 0.000109118 -0.000086192 0.000042532 -0.000107003 -0.000070033 -0.000192586 -0.000070392 0.000086227 -0.000103895 0.000154405 0.000140897 0.000466303 0.000084491 0.000040304 0.000038921 -0.000035884 -0.000043018 -0.000110555 -0.000005044 -0.000065631 -0.000081568 0.000001106 -0.000021932 0.000031164 0.000026190 -0.000139576 0.000818491 0.000179607 0.000003866 0.000084387 -0.000051771 0.000004600 -0.000030996 -0.000022776 0.000007416 -0.000058906 0.000020067 0.000012978 0.000014386 0.000035312 -0.000013601 0.000012771 -0.000088697 -0.000022348 0.000056989 -0.000027046 0.000021775 -0.000002705 -0.000026349 -0.000022058 0.000030981 0.000035454 -0.000018756 -0.000032002 -0.000017509 -0.000030453 -0.000005053 0.000013146 0.000018889 -0.000035128 0.000009319 0.000024270 -0.000049852 0.000004258 201.56549999999993 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049096 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29186.inp" -scrdir="/scratch/" chk=000049096-Freq.chk nprocshared=8 mem=31GB #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 000049096 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000819 0.000135 0.119408 0.030920 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.473437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.6705703427 172 396 172 56 56 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 26 26 26 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 0 201.56549999999993 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505426 0.000000 7.078040 2.360272 0.000000 7.527359 2.273258 2.350283 0.000000 3.167673 3.818550 5.224112 6.084634 0.000000 3.643795 2.419293 4.261514 4.683622 1.555132 0.000000 2.818034 4.968063 6.646159 7.228556 1.518254 2.548822 0.000000 4.657065 1.485782 2.764809 3.635161 2.541316 1.529190 3.895989 0.000000 1.837108 5.671667 7.443006 7.866453 2.580361 3.366636 1.415585 4.728543 0.000000 4.117703 5.769904 7.467657 7.980693 2.553632 3.448890 1.421246 4.776419 2.409252 0.000000 2.779266 6.904636 8.788303 9.058407 3.885901 4.619187 2.484277 6.055371 1.407905 2.818173 0.000000 4.631402 6.983545 8.808322 9.156870 3.862489 4.675100 2.476630 6.090360 2.794837 1.411593 2.444421 0.000000 4.103066 7.483946 9.401388 9.648417 4.385879 5.158511 2.867998 6.638031 2.429685 2.445555 1.413070 1.413429 0.000000 6.667264 1.409065 1.256109 1.378704 4.972795 3.723756 6.250990 2.440446 6.978175 7.051718 8.253941 8.315022 8.854338 0.000000 2.775064 4.110248 5.209213 6.298757 1.106276 2.180315 2.163172 2.753190 2.772049 3.388429 4.150242 4.587287 4.892845 5.117143 0.000000 4.201101 4.123725 5.216266 6.315201 1.106784 2.185640 2.153659 2.773694 3.437541 2.660451 4.616988 4.058676 4.860784 5.128762 1.782612 0.000000 4.396496 2.640258 4.651481 4.754196 2.192001 1.105756 2.795511 2.166189 3.749014 3.263898 4.799519 4.418871 5.074723 3.970174 3.096115 2.532110 0.000000 3.050300 2.642860 4.670217 4.754651 2.190387 1.104875 2.787038 2.164132 3.129794 3.863333 4.328943 4.887623 5.081456 3.980363 2.535217 3.098704 1.781018 0.000000 5.448201 2.120109 2.690739 3.959654 2.822687 2.200248 4.236946 1.106350 5.292755 4.889520 6.597134 6.271057 7.013256 2.691095 3.130166 2.599446 2.541720 3.102730 0.000000 4.425957 2.120097 2.728391 3.957280 2.823256 2.197332 4.230359 1.106089 4.869249 5.309304 6.258147 6.609105 7.014996 2.706147 2.578244 3.160797 3.102272 2.532028 1.791012 0.000000 4.984460 5.659177 7.192882 7.803560 2.734883 3.540348 2.167808 4.662456 3.403964 1.096706 3.914869 2.175918 3.438451 6.848443 3.679388 2.414384 3.186523 4.214214 4.537079 5.312957 0.000000 2.880556 7.572442 9.463763 9.654727 4.753326 5.399391 3.464804 6.792458 2.173388 3.911718 1.093712 3.442757 2.187035 8.905242 4.855798 5.568677 5.659604 4.936511 7.431658 6.890422 5.008397 0.000000 5.726493 7.711048 9.509146 9.829654 4.729292 5.494466 3.462325 6.859278 3.889905 2.176143 3.438443 1.095100 2.179602 9.017393 5.521449 4.742460 5.087368 5.799795 6.922825 7.462426 2.503631 4.352798 0.000000 4.952898 8.504037 10.469691 10.631902 5.480875 6.215596 3.962990 7.709461 3.422723 3.442266 2.173780 2.185199 1.095010 9.887498 5.968205 5.935354 6.079443 6.086609 8.091132 8.092958 4.348798 2.516966 2.521345 0.000000 7.389653 2.402637 3.243812 1.016871 6.138730 4.635177 7.116396 3.884381 7.671908 7.824422 8.768548 8.901158 9.333811 2.087457 6.449935 6.471274 4.573383 4.561714 4.350300 4.332679 7.712446 9.329104 9.560142 10.266497 0.000000 8.434253 3.219520 2.610011 1.015648 6.989162 5.638696 8.187506 4.484580 8.836767 8.941496 10.049260 10.140948 10.650216 2.067480 7.146515 7.162919 5.729861 5.732392 4.696819 4.698124 8.724580 10.637171 10.802258 11.640159 1.767909 0.000000 C10H12ClNO2 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 0 201.56549999999993 AuxInfo=1/0/N:12,13,6,10,5,11,8,7,9,14,1,4,3,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s7;s9;s10;s11s12;s2s3s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2384958 0.2194879 0.2007602 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= 6328 NPrTT= 31704 LenC2= 5522 LenP2D= 18122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.34D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.39408703788 -1052.33614791258 0.057939125305 -1052.58974583563 -0.253597923054 -1052.51047027073 0.079275564902 -1052.66931549298 -0.158845222247 -1052.70166227582 -0.032346782845 -1052.70251114782 -0.000848871999 -1052.70267429655 -0.000163148733 -1052.70268418160 -0.000009885044 -1052.70262390921 0.000060272388 -1052.70262342680 0.000000482409 -1052.70262429302 -0.000000866220 -1052.70262429834 -0.000000005319 -1052.70262432759 -0.000000029248 -1052.70262433110 -0.000000003516 -1052.70262433120 -0.000000000100 -1052.70262433123 -0.000000000026 -1052.70262433124 -0.000000000009 -1052.70262433 18 1.048496994981e+03 -4.299422824663e+03 1.286552635007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 2.16D+02 7.67D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 5.07D+01 2.78D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 2.91D-01 1.18D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 2.05D-04 2.51D-03. 54 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 3.92D-08 2.98D-05. 5 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.75D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 7.40D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.560 12.344 125.005 -14.926 2.424 91.929 248.356 22.912 245.282 -45.795 7.027 169.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.800S 2017-05-12T15:23:48.000+02:00 -100.70459 -18.79449 -18.74125 -14.02525 -10.04505 -9.96931 -9.95063 -9.93397 -9.92339 -9.92068 -9.91938 -9.91811 -9.91181 -9.90284 -9.18360 -7.00912 -6.99580 -6.99541 -1.00116 -0.92070 -0.83594 -0.81382 -0.76175 -0.73534 -0.69253 -0.67232 -0.63076 -0.56994 -0.55636 -0.53393 -0.52785 -0.50402 -0.46708 -0.45552 -0.44562 -0.42573 -0.41743 -0.39544 -0.38843 -0.38595 -0.37872 -0.36455 -0.35149 -0.34576 -0.32896 -0.32065 -0.31639 -0.30172 -0.29877 -0.28868 -0.26985 -0.24432 -0.23529 -0.23395 -0.22461 -0.22175 -0.05140 -0.04855 -0.01929 -0.00230 0.04070 0.07852 0.07902 0.09259 0.09917 0.10908 0.11962 0.12167 0.12612 0.13261 0.14374 0.15179 0.15469 0.17473 0.18836 0.19491 0.19996 0.20603 0.22677 0.23978 0.24175 0.24556 0.25687 0.25844 0.26852 0.27542 0.28540 0.29405 0.31340 0.32756 0.33489 0.33651 0.34565 0.35080 0.35801 0.37044 0.37498 0.37882 0.38724 0.39271 0.40626 0.42745 0.43100 0.43789 0.44524 0.46196 0.46814 0.50266 0.50299 0.51994 0.52302 0.53531 0.55076 0.57754 0.60087 0.60484 0.62024 0.63879 0.67958 0.69635 0.71600 0.73053 0.74103 0.74718 0.79770 0.80431 0.82549 0.83932 0.87135 0.87369 0.89795 0.90954 0.92071 0.93271 0.95186 0.98490 0.99682 1.02291 1.04746 1.06886 1.07292 1.11574 1.12659 1.13225 1.15522 1.18568 1.21714 1.28294 1.28613 1.35813 1.42166 1.47175 1.64240 1.71380 5.88669 5.91170 5.93201 8.83504 22.29559 22.35346 22.49923 22.52607 22.55965 22.62388 22.65401 22.65685 22.67029 22.76772 31.44070 41.51212 41.53073 217.73996 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.070297 -0.294599 -0.282051 -0.617811 -0.557189 -0.393455 0.601350 -0.255937 -0.322154 -0.402643 -0.228030 -0.233471 -0.229888 0.289898 0.231893 0.213086 0.223220 0.239982 0.223666 0.228913 0.238564 0.254957 0.231226 0.235093 0.335883 0.339791 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 Cl O O N C C C C C C C C C C -0.070297 -0.294599 -0.282051 0.057864 -0.112209 0.069747 0.601350 0.196642 -0.322154 -0.164079 0.026928 -0.002245 0.005205 0.289898 0.00000 -4.62507640e-01 -7.26400637e-01 1.01195308e+00 1.65560493e+02 1.23436370e+01 1.25004636e+02 -1.49256663e+01 2.42428592e+00 9.19293339e+01 -18.7523 -9.2623 -5.4043 -0.0012 0.0007 0.0007 14.8728 25.3080 48.6329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5810 25.0411 48.5638 58.4940 94.0984 114.4067 149.7691 161.5515 227.8585 249.4378 268.7044 354.2182 369.2730 422.4983 450.9987 469.2592 490.0078 514.9850 535.9581 581.8390 625.1044 660.9354 705.4275 728.7061 756.4443 761.1301 805.2654 843.6009 851.9104 868.4839 946.8193 985.0320 1011.6141 1013.4619 1026.8297 1037.7098 1056.5134 1059.0377 1088.0727 1132.5155 1168.3109 1174.4340 1214.5234 1251.4222 1262.2039 1276.1109 1290.3103 1299.5332 1335.7890 1375.5952 1386.7300 1425.6814 1463.1144 1471.5548 1475.2912 1490.0781 1575.2827 1587.5328 1606.9584 1685.8273 2989.0692 2995.3946 3009.8835 3041.2068 3052.8916 3083.5454 3125.2243 3142.4265 3159.8552 3175.7853 3559.4997 3718.1832 8.6369 5.9762 4.7734 4.1015 1.8742 5.4521 5.8233 3.9281 4.8795 4.9888 4.1167 4.7993 3.9386 4.1309 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