Gaussian 09 GINC-KIMIK2076 CBGUSER 000066960 EM64L-G09RevD.01 30-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 109.5132 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8322.inp" -scrdir="/scratch/" chk=000066960.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 000066960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 5 3 6 7 4 8 9 5 10 11 12 13 14 15 16 17 18 19 1.7788 1.4625 1.4624 1.4625 1.5278 1.0981 1.0974 1.5236 1.0975 1.0951 1.0941 1.0943 1.0941 1.0961 1.0971 1.0958 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 110.4533 110.4613 110.4563 110.3495 111.2536 109.48 110.082 108.4114 107.1681 110.9516 109.8652 111.5315 109.8935 106.9936 107.5066 110.4524 107.5991 107.6848 111.1573 111.2088 108.598 112.0153 112.5831 110.2958 109.3485 104.7174 107.4934 110.6275 112.1806 110.6113 108.3625 106.4983 108.3567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 8 9 4 8 9 14 15 16 14 15 16 17 18 19 17 18 19 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 -61.052 61.4416 179.7053 176.4492 -61.0572 57.2064 72.8683 -50.8575 -170.9188 -164.63 71.6443 -48.417 -176.9142 61.9563 -59.1544 60.5888 -60.5408 178.3485 -179.6047 -57.8853 61.2186 57.2168 178.9362 -61.9598 -59.7154 62.004 -178.892 179.4415 60.0776 -61.054 57.7387 -61.6252 177.2432 -58.6911 -178.055 60.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2370 LenP2D= 8334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00442 0.00742 0.00858 0.00884 0.02544 0.03819 0.04264 0.04501 0.04960 0.05632 0.05666 0.07067 0.07093 0.07529 0.07662 0.08059 0.09482 0.11974 0.12908 0.14681 0.15992 0.16000 0.16008 0.16032 0.16060 0.16085 0.16550 0.18168 0.19213 0.19315 0.22369 0.22599 0.27026 0.30141 0.31511 0.33956 0.33997 0.34023 0.34106 0.34117 0.34169 0.34223 0.34283 0.34335 0.34440 0.34660 0.35685 0.36741 0.38205 0.40621 RFO step: Lambda=-2.34124268D-07. 1 2 3 0.00260397 0.00000453 0.00000000 0.00000395 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58357 2.79890 2.79179 2.79300 2.92673 2.12360 2.09447 2.88826 2.08766 2.08771 2.08058 2.08154 2.08414 2.11796 2.08701 2.08739 2.11707 2.08777 1.97895 1.94950 1.95063 1.96554 1.95055 1.87202 1.90706 1.90087 1.86415 1.93136 1.89578 1.93330 1.92163 1.90165 1.87947 1.92852 1.83196 1.83179 1.96706 1.96951 1.92521 1.92907 1.97489 1.90727 1.88806 1.87683 1.88472 1.91228 1.98139 1.91513 1.88308 1.88398 1.88530 -1.12908 1.02547 3.06305 2.93125 -1.19739 0.84019 1.06905 -1.05143 3.13116 -2.99187 1.17084 -0.92976 -3.05797 1.11884 -0.99243 0.98717 -1.11920 3.05272 -2.95346 -0.84209 1.21872 1.15118 -3.02064 -0.95982 -0.87918 1.23219 -2.99018 -3.09414 1.14564 -1.04939 1.09308 -0.95032 3.13783 -0.96447 -3.00788 1.08028 -0.00020 -0.00001 0.00005 0.00003 -0.00006 0.00007 0.00002 0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00009 0.00004 0.00001 0.00001 0.00004 -0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00006 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00163 0.00026 0.00007 0.00009 0.00000 0.00016 0.00011 0.00025 0.00012 0.00009 0.00015 0.00021 0.00010 0.00011 0.00010 0.00013 0.00016 0.00008 0.00007 0.00011 -0.00003 0.00006 -0.00001 -0.00009 -0.00008 0.00013 -0.00002 -0.00031 0.00012 0.00026 0.00001 -0.00010 0.00004 0.00036 0.00057 0.00069 -0.00048 -0.00052 -0.00042 -0.00029 0.00003 -0.00010 0.00008 0.00018 0.00011 0.00007 -0.00003 -0.00012 0.00006 0.00002 -0.00001 0.00124 0.00117 0.00110 0.00114 0.00107 0.00099 -0.00083 -0.00075 -0.00084 -0.00066 -0.00058 -0.00067 0.00050 0.00039 0.00050 0.00035 0.00023 0.00034 0.00129 0.00118 0.00145 0.00131 0.00121 0.00148 0.00130 0.00120 0.00147 0.00089 0.00025 0.00167 0.00094 0.00029 0.00171 0.00095 0.00030 0.00173 -0.00012 -0.00021 0.00010 -0.00007 -0.00019 0.00005 -0.00004 0.00012 -0.00007 -0.00003 -0.00008 -0.00012 -0.00011 0.00002 -0.00014 -0.00013 0.00000 -0.00004 -0.00004 -0.00034 0.00017 0.00006 0.00005 -0.00026 -0.00003 0.00015 0.00003 -0.00018 0.00010 -0.00024 0.00001 0.00027 0.00005 0.00019 0.00003 -0.00006 -0.00005 -0.00011 0.00002 0.00009 0.00003 -0.00012 -0.00022 0.00029 -0.00006 -0.00029 0.00004 0.00011 -0.00006 0.00025 -0.00003 0.00084 0.00089 0.00079 0.00092 0.00097 0.00087 -0.00044 -0.00024 -0.00010 -0.00079 -0.00059 -0.00045 0.00007 0.00033 0.00026 0.00025 0.00051 0.00044 0.00148 0.00144 0.00142 0.00139 0.00135 0.00133 0.00128 0.00125 0.00122 0.00064 0.00051 0.00062 0.00063 0.00050 0.00061 0.00041 0.00028 0.00039 -0.00175 0.00005 0.00017 0.00002 -0.00019 0.00022 0.00007 0.00037 0.00005 0.00005 0.00007 0.00009 -0.00001 0.00013 -0.00004 0.00000 0.00015 0.00004 0.00003 -0.00024 0.00015 0.00012 0.00005 -0.00035 -0.00011 0.00028 0.00002 -0.00049 0.00022 0.00002 0.00002 0.00017 0.00008 0.00055 0.00060 0.00064 -0.00054 -0.00064 -0.00042 -0.00019 0.00006 -0.00022 -0.00014 0.00047 0.00005 -0.00022 0.00001 -0.00001 0.00000 0.00027 -0.00003 0.00208 0.00206 0.00189 0.00205 0.00203 0.00187 -0.00127 -0.00100 -0.00094 -0.00145 -0.00117 -0.00111 0.00056 0.00071 0.00075 0.00060 0.00074 0.00079 0.00276 0.00262 0.00287 0.00270 0.00256 0.00280 0.00259 0.00245 0.00269 0.00153 0.00076 0.00229 0.00156 0.00079 0.00232 0.00136 0.00058 0.00212 3.58182 2.79894 2.79196 2.79302 2.92654 2.12381 2.09454 2.88863 2.08772 2.08776 2.08065 2.08163 2.08413 2.11810 2.08696 2.08738 2.11722 2.08781 1.97899 1.94926 1.95077 1.96566 1.95059 1.87167 1.90695 1.90116 1.86416 1.93087 1.89599 1.93332 1.92165 1.90182 1.87955 1.92908 1.83256 1.83243 1.96652 1.96888 1.92479 1.92888 1.97495 1.90705 1.88792 1.87731 1.88477 1.91206 1.98140 1.91512 1.88308 1.88425 1.88526 -1.12700 1.02752 3.06494 2.93331 -1.19536 0.84206 1.06777 -1.05242 3.13022 -2.99332 1.16967 -0.93088 -3.05741 1.11955 -0.99167 0.98777 -1.11846 3.05350 -2.95070 -0.83947 1.22159 1.15388 -3.01808 -0.95702 -0.87659 1.23464 -2.98749 -3.09261 1.14640 -1.04710 1.09464 -0.94954 3.14016 -0.96312 -3.00730 1.08240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.009441 0.002604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.381171e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 5 3 6 7 4 8 9 5 10 11 12 13 14 15 16 17 18 19 1.8963 1.4811 1.4774 1.478 1.5488 1.1238 1.1083 1.5284 1.1047 1.1048 1.101 1.1015 1.1029 1.1208 1.1044 1.1046 1.1203 1.1048 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 6 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 113.3858 111.698 111.7628 112.6174 111.7581 107.2589 109.2665 108.9121 106.8077 110.6588 108.6199 110.7702 110.1015 108.9567 107.6857 110.4963 104.9634 104.954 112.7043 112.8448 110.3063 110.5277 113.1527 109.2784 108.1776 107.5345 107.9866 109.5653 113.5252 109.7286 107.8927 107.9441 108.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 8 9 4 8 9 14 15 16 14 15 16 17 18 19 17 18 19 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 -64.6913 58.7549 175.4998 167.9484 -68.6054 48.1395 61.2518 -60.2424 179.4021 -171.4217 67.0841 -53.2714 -175.2088 64.1048 -56.8618 56.5609 -64.1255 174.9078 -169.221 -48.2484 69.8276 65.9576 -173.0698 -54.9938 -50.373 70.5995 -171.3245 -177.2814 65.6403 -60.1256 62.6288 -54.4495 179.7847 -55.2602 -172.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 109.5132 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74381 1.22407 0.97362 1.01202 1.08009 0.92069 1.78979 1.79750 1.80161 0.22832 0.22787 0.22762 0.75917 0.85556 0.90688 0.68730 0.84828 0.93664 1.15939 0.83088 0.83713 0.72528 0.90216 0.90119 1.21685 0.05075 0.02697 0.39326 1.17431 0.81419 0.73422 0.60441 0.82754 0.90253 0.92012 0.02376 0.15083 0.20433 1.17425 0.81421 0.72671 0.58983 0.84780 0.90452 0.93184 0.02488 0.15398 0.18352 1.17431 0.81414 0.72754 0.77676 0.79175 0.90280 0.95525 0.06513 0.17849 0.25020 1.17424 0.81432 0.73456 0.68581 0.95563 0.83201 0.91563 0.23708 0.10920 0.19869 1.17425 0.81428 0.73632 0.67255 0.85102 0.91030 0.93720 0.13871 0.19648 0.20489 0.51989 0.30591 0.52028 0.25870 0.51250 0.24373 0.51857 0.24477 0.51538 0.22668 0.51508 0.22870 0.51869 0.23696 0.51757 0.28916 0.51628 0.25960 0.51676 0.25264 0.51827 0.29105 0.51723 0.25353 2.2258 0.9417 1.4386 2.8125 -59.2941 -49.4159 -53.2920 -2.3157 0.3057 -0.3295 -5.2934 4.5848 0.7086 -2.3157 0.3057 -0.3295 107.6688 7.0208 1.6129 20.8720 5.6694 1.4234 15.7907 3.0095 -2.8895 -1.2054 -1911.6446 -242.5363 -103.3589 -28.8444 -24.2899 -21.9750 -3.1333 -12.3527 0.3968 -333.8614 -325.4000 -60.4631 1.9239 -6.9459 -5.9015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.338678 0.000000 4.230710 1.481112 0.000000 2.821676 2.521248 1.548759 0.000000 1.896345 3.849517 2.530794 1.528401 0.000000 5.707037 1.477350 2.472504 3.052428 4.499841 0.000000 6.611581 1.477992 2.448841 3.827636 4.948655 2.446664 0.000000 4.551894 2.165754 1.123760 2.193181 2.824893 2.762323 2.811259 0.000000 4.496465 2.096714 1.108346 2.177112 2.687150 3.400451 2.572699 1.792086 0.000000 3.025338 2.676807 2.170647 1.104744 2.171886 3.279761 4.006391 3.096715 2.564575 0.000000 2.939520 2.874543 2.198338 1.104768 2.157214 2.838913 4.272910 2.505469 3.097856 1.783964 0.000000 2.426210 4.158889 2.857676 2.201638 1.100995 5.090087 5.067183 3.298969 2.565993 2.515091 3.094076 0.000000 2.426408 4.240078 2.815550 2.203757 1.101504 4.782590 5.208682 2.656670 3.026481 3.109434 2.545933 1.807552 0.000000 5.074631 2.131101 2.752522 2.721128 4.192318 1.102878 3.401882 3.140031 3.760702 2.841468 2.232796 4.907322 4.573655 0.000000 6.030341 2.177327 2.792659 3.496001 4.766423 1.120777 2.815268 2.610821 3.766754 4.008486 3.132096 5.451774 4.792926 1.801029 0.000000 6.671288 2.116510 3.416612 4.032118 5.519082 1.104396 2.640333 3.770030 4.205042 4.060561 3.844368 6.040030 5.864280 1.780437 1.800075 0.000000 7.426214 2.120858 3.401498 4.622983 5.872376 2.670415 1.104597 3.820026 3.582595 4.633248 4.967768 6.007527 6.206809 3.644214 3.150322 2.383914 0.000000 7.012414 2.182057 2.797993 4.284905 5.272183 2.796938 1.120303 2.699440 2.986798 4.705576 4.615117 5.467214 5.300307 3.832528 2.705639 3.073225 1.798780 0.000000 6.676744 2.123076 2.676480 4.048377 4.950240 3.400027 1.104799 3.164374 2.317212 4.135811 4.730105 4.825266 5.268663 4.229945 3.830791 3.638753 1.786805 1.800391 0.000000 6.3288194 0.6772150 0.6327673 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2363 LenP2D= 8245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.79D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -711.917627610257 -711.964014453369 -0.046386843112 -712.070105946269 -0.106091492901 -712.071486709632 -0.001380763363 -712.074359362608 -0.002872652976 -712.074381551832 -0.000022189224 -712.074390390890 -0.000008839058 -712.074534781932 -0.000144391042 -712.074534858090 -0.000000076157 -712.074534859011 -0.000000000921 -712.074534883076 -0.000000024065 -712.074534883452 -0.000000000376 -712.074534883479 -0.000000000027 -712.074534883471 0.000000000008 -712.074534883 14 7.099434125639e+02 -2.422750996358e+03 6.287464972051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14790398. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75678756e-01 3.70505932e-01 5.65983281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035803425 -0.019868814 -0.009772571 0.003779874 -0.000427589 -0.005234103 -0.007587934 -0.002621014 -0.013330787 -0.007619156 0.002915233 0.004194649 0.026814806 0.017775861 0.006118088 0.007902396 -0.011343914 -0.010394860 0.004726645 0.002575404 -0.009280197 -0.000151244 0.001644544 0.016252108 0.001979324 0.006131914 -0.002959995 0.001108244 -0.000062482 -0.004740338 0.001620589 -0.005416493 0.001543641 -0.000848151 0.005338496 -0.001977471 0.000143762 0.000456767 0.005495738 -0.006138095 -0.001567723 -0.000645407 -0.002044619 -0.001048929 0.014921958 0.006193917 0.000658853 -0.001243017 0.004120434 -0.004018174 -0.001526506 0.004082226 0.003116113 0.014505596 -0.002279594 0.005761948 -0.001926524 0.035803425 0.009069897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.083300948576 -712.083363079596 -0.000062131020 -712.083363101627 -0.000000022031 -712.083473743335 -0.000110641708 -712.083473810346 -0.000000067011 -712.083473815365 -0.000000005019 -712.083473851940 -0.000000036574 -712.083473852501 -0.000000000561 -712.083473852529 -0.000000000029 -712.083473852531 -0.000000000001 -712.083473853 10 7.094300506081e+02 -2.403860876914e+03 6.196670809021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14789112. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 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 O O O O O O O O O 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 -100.678889 -13.993792 -9.954235 -9.928350 -9.913354 -9.911945 -9.904710 -9.157591 -6.983265 -6.969772 -6.969609 -0.839678 -0.765928 -0.696757 -0.638938 -0.617742 -0.553404 -0.521071 -0.441768 -0.428576 -0.411974 -0.404185 -0.366126 -0.359103 -0.357052 -0.344468 -0.326675 -0.320286 -0.306941 -0.299860 -0.245999 -0.245123 -0.164338 -0.024040 0.067016 0.085230 0.099121 0.106886 0.117716 0.132271 0.142137 0.145878 0.151351 0.160603 0.178189 0.182863 0.188161 0.202796 0.211125 0.219851 0.239803 0.248173 0.256221 0.285348 0.287682 0.311525 0.323214 0.349459 0.352158 0.364956 0.371042 0.391562 0.418293 0.430482 0.464549 0.491263 0.596752 0.645267 0.688912 0.716805 0.727879 0.784186 0.834233 0.849957 0.877753 0.924071 0.944657 0.983138 1.008181 1.022611 1.030293 1.060653 1.079219 1.114092 1.132559 1.144413 1.170393 1.220718 1.260997 1.356237 1.498242 5.911509 5.914810 5.932831 8.684638 22.471825 22.541379 22.590713 22.597217 22.645956 31.520849 217.560979 137.017134 22.050217 15.958402 15.958979 15.957779 15.957745 15.957112 21.398290 20.479810 20.497345 20.497577 1.743197 2.227874 1.956493 1.416279 1.779733 1.560368 1.363174 0.908100 1.200755 1.219123 0.996540 1.407243 1.374620 1.232543 1.095162 1.146556 1.349174 1.512903 1.203956 2.334605 2.297099 1.659137 2.441705 1.115244 1.000156 1.222583 1.323929 1.171301 1.196290 1.360671 0.999022 1.307339 1.047250 1.226686 1.019277 1.246426 1.499225 1.247595 1.530288 1.144569 1.529933 1.357787 1.216605 1.231248 1.529707 1.087247 1.795402 2.125608 2.019849 1.893800 1.769282 2.211864 2.034000 2.510857 2.130855 2.506036 2.812784 2.510820 3.215290 3.129473 2.394486 2.622847 2.888596 3.038462 3.115107 2.991388 3.049628 2.911056 2.696702 2.962867 2.573444 2.574603 2.652419 2.586308 2.625379 2.571771 2.612073 2.595138 3.166475 3.689133 16.521844 16.528992 16.565439 34.769771 57.403336 57.391394 57.397580 57.400230 57.378081 80.072326 561.730829 7.094300506081D+02 PT352.400S 2017-05-30T13:28:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N C C C C C H H H H H H H H H H H H -0.020855 -0.043864 -0.356241 -0.351533 -0.636379 -0.657172 -0.636008 0.174205 0.221018 0.243767 0.236653 0.257934 0.256219 0.244350 0.193268 0.224118 0.230607 0.190677 0.229235 0.00000 -9.91195 -9.90471 -9.15759 -6.98326 -6.96977 -6.96961 -0.83968 -0.76593 -0.69676 -0.63894 -0.61774 -0.55340 -0.52107 -0.44177 -0.42858 -0.41197 -0.40418 -0.36613 -0.35910 -0.35705 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-0.03181 -0.01594 -0.05332 0.01252 0.04010 -0.01817 0.07168 -0.00021 0.02857 0.13128 0.11214 0.01488 -0.03193 0.00129 0.00395 0.07274 0.02065 -0.56127 0.01089 -0.30344 -0.60391 0.24513 0.25886 0.67718 -0.76263 -0.32429 -0.12986 -0.55101 -0.01638 -0.77837 -0.75074 -0.71769 -0.33652 0.09608 -0.67413 -0.34342 0.05523 -0.13801 0.67199 1.54051 0.01129 -0.35352 -0.43149 -0.80625 -0.62666 0.03317 0.22017 0.12067 -0.24502 -0.30430 0.15816 0.04925 0.02109 0.00992 0.81760 -0.52096 -0.31674 0.95084 0.69395 0.69362 0.08967 0.55698 0.13409 1.14653 -0.98074 0.32063 0.46718 -0.36098 1.62091 -0.35378 0.15464 0.98188 -0.30195 0.19824 -0.01263 -0.00606 0.00247 0.00121 -0.03275 -0.10607 -0.10055 0.07437 -0.02127 0.03132 0.00018 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74383 1.22405 0.97394 1.01230 1.08035 0.92891 1.78831 1.79763 1.80156 0.22895 0.22828 0.22800 0.73389 0.85215 0.90184 0.70990 0.88495 0.95973 1.15941 0.83093 0.83389 0.72866 0.89511 0.89339 1.21784 0.07090 0.03910 0.41179 1.17437 0.81423 0.73207 0.62070 0.81510 0.89748 0.90537 0.02448 0.14312 0.19661 1.17428 0.81424 0.72744 0.59477 0.83865 0.89583 0.93399 0.02099 0.14830 0.18767 1.17447 0.81411 0.73144 0.78561 0.74824 0.87915 0.94947 0.08159 0.17679 0.24932 1.17429 0.81435 0.73336 0.69264 0.94710 0.81464 0.91452 0.22626 0.10339 0.20393 1.17431 0.81433 0.73473 0.68169 0.84512 0.89530 0.93085 0.13878 0.18366 0.21378 0.50999 0.31546 0.51565 0.27910 0.50871 0.25264 0.51308 0.25719 0.51146 0.22897 0.51134 0.23311 0.51529 0.24689 0.50815 0.30602 0.51301 0.26464 0.51305 0.26246 0.50874 0.30364 0.51366 0.26127 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N C C C C C H H H H H H H H H H H H -0.078569 -0.081024 -0.323526 -0.336151 -0.590183 -0.624472 -0.612544 0.174547 0.205247 0.238648 0.229729 0.259569 0.255548 0.237816 0.185832 0.222347 0.224491 0.187624 0.225070 0.00000 1.03523244e+00 3.95382303e-01 5.38285479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6313 1.0050 1.3682 3.1314 -61.0119 -49.2736 -53.2623 -2.4290 -0.5306 -0.2908 -6.4959 5.2423 1.2536 -2.4290 -0.5306 -0.2908 122.6288 5.2921 2.9649 22.1622 4.3743 2.6642 18.7905 2.2810 -2.2201 -0.7642 -2078.2201 -253.7635 -106.0029 -8.1327 -52.3301 -2.8956 -4.0909 -32.8795 0.1081 -357.7819 -346.0762 -62.2586 3.5415 -13.8353 -0.8396 0 -712.0834739 9.766E-9 5.757E-5 -4.8295732,3.8975205,0.9320527,-1.8059318,-0.394519,-0.2161939 C01 [X(C5H12Cl1N1)] 1.0352324 0.3953823 0.5382855 @ 0.000159241 0.000090209 0.000055855 0.000027127 0.000014596 -0.000056460 -0.000105383 -0.000001065 -0.000059067 0.000100747 -0.000041367 0.000005583 -0.000248544 -0.000089560 -0.000059659 0.000015766 -0.000122431 -0.000069312 0.000019193 0.000058781 -0.000045961 0.000002854 0.000002742 0.000072768 0.000026275 0.000015286 -0.000012902 -0.000005676 -0.000011782 -0.000009161 0.000017128 -0.000018897 0.000008452 0.000023665 0.000004985 -0.000003113 0.000028819 0.000005016 0.000011672 -0.000032703 0.000034103 0.000033767 -0.000000900 -0.000006951 0.000047081 0.000005145 0.000056908 0.000012974 -0.000017842 -0.000021009 0.000008563 0.000012145 0.000013816 0.000043172 -0.000027056 0.000016621 0.000015748 109.5132 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000066960 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 109.5132 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000066960-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 2 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 (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| 0.000251 0.000061 0.030963 0.009810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.6802681421 102 228 102 33 33 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.338678 0.000000 4.230711 1.481112 0.000000 2.821676 2.521248 1.548759 0.000000 1.896345 3.849517 2.530794 1.528401 0.000000 5.707037 1.477350 2.472504 3.052428 4.499840 0.000000 6.611582 1.477993 2.448840 3.827635 4.948654 2.446664 0.000000 4.551893 2.165753 1.123759 2.193180 2.824893 2.762323 2.811259 0.000000 4.496466 2.096714 1.108346 2.177112 2.687150 3.400451 2.572699 1.792086 0.000000 3.025338 2.676807 2.170647 1.104744 2.171885 3.279762 4.006391 3.096714 2.564575 0.000000 2.939520 2.874542 2.198339 1.104767 2.157213 2.838913 4.272910 2.505469 3.097856 1.783963 0.000000 2.426210 4.158890 2.857676 2.201639 1.100995 5.090087 5.067183 3.298968 2.565994 2.515091 3.094077 0.000000 2.426409 4.240077 2.815550 2.203757 1.101504 4.782590 5.208682 2.656669 3.026481 3.109433 2.545934 1.807552 0.000000 5.074630 2.131100 2.752522 2.721127 4.192317 1.102878 3.401882 3.140030 3.760701 2.841468 2.232796 4.907322 4.573654 0.000000 6.030341 2.177326 2.792659 3.496001 4.766423 1.120777 2.815269 2.610821 3.766754 4.008486 3.132095 5.451774 4.792926 1.801029 0.000000 6.671289 2.116509 3.416612 4.032117 5.519081 1.104396 2.640332 3.770030 4.205041 4.060561 3.844368 6.040030 5.864280 1.780438 1.800075 0.000000 7.426214 2.120859 3.401497 4.622982 5.872376 2.670414 1.104597 3.820026 3.582595 4.633248 4.967768 6.007527 6.206809 3.644214 3.150323 2.383913 0.000000 7.012414 2.182057 2.797993 4.284905 5.272183 2.796938 1.120303 2.699441 2.986797 4.705576 4.615118 5.467215 5.300306 3.832528 2.705640 3.073225 1.798780 0.000000 6.676745 2.123077 2.676480 4.048377 4.950240 3.400027 1.104799 3.164374 2.317211 4.135811 4.730105 4.825266 5.268663 4.229945 3.830792 3.638753 1.786806 1.800390 0.000000 C5H12ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)/rA:19ClNCCCCCHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 6.3288198 0.6772150 0.6327672 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= 2485 NPrTT= 11810 LenC2= 2363 LenP2D= 8245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.79D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -711.938097437011 -711.977391316663 -0.039293879652 -712.077589958886 -0.100198642223 -712.079579198778 -0.001989239892 -712.083329718353 -0.003750519576 -712.083347202352 -0.000017483999 -712.083354806916 -0.000007604564 -712.083478164653 -0.000123357737 -712.083478229172 -0.000000064518 -712.083478240910 -0.000000011738 -712.083478289165 -0.000000048256 -712.083478289956 -0.000000000791 -712.083478290014 -0.000000000058 -712.083478290010 0.000000000004 -712.083478290 14 7.094300649623e+02 -2.403860905632e+03 6.196670942380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14789284. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14784302. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.80D-15 1.67D-09 XBig12= 8.04D+01 4.31D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.80D-15 1.67D-09 XBig12= 7.07D+00 7.61D-01. 57 vectors produced by pass 2 Test12= 3.80D-15 1.67D-09 XBig12= 3.23D-02 2.54D-02. 57 vectors produced by pass 3 Test12= 3.80D-15 1.67D-09 XBig12= 6.20D-06 2.36D-04. 22 vectors produced by pass 4 Test12= 3.80D-15 1.67D-09 XBig12= 1.87D-10 2.87D-06. 3 vectors produced by pass 5 Test12= 3.80D-15 1.67D-09 XBig12= 7.38D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 253 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.640 4.824 64.364 -1.506 -1.281 55.308 127.205 12.475 100.706 -4.075 -2.899 90.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT343.500S 2017-05-30T13:30:27.000+02:00 -100.67889 -13.99379 -9.95423 -9.92835 -9.91335 -9.91195 -9.90471 -9.15759 -6.98326 -6.96977 -6.96961 -0.83968 -0.76593 -0.69676 -0.63894 -0.61774 -0.55340 -0.52107 -0.44177 -0.42858 -0.41197 -0.40418 -0.36613 -0.35910 -0.35705 -0.34447 -0.32668 -0.32029 -0.30694 -0.29986 -0.24600 -0.24512 -0.16434 -0.02404 0.06702 0.08523 0.09912 0.10689 0.11771 0.13227 0.14214 0.14588 0.15135 0.16060 0.17819 0.18286 0.18816 0.20280 0.21113 0.21985 0.23981 0.24817 0.25622 0.28535 0.28768 0.31153 0.32321 0.34946 0.35216 0.36495 0.37104 0.39156 0.41829 0.43047 0.46455 0.49126 0.59676 0.64527 0.68892 0.71679 0.72789 0.78419 0.83424 0.84996 0.87775 0.92407 0.94466 0.98314 1.00818 1.02261 1.03029 1.06065 1.07922 1.11409 1.13256 1.14441 1.17039 1.22072 1.26100 1.35623 1.49824 5.91149 5.91483 5.93283 8.68464 22.47183 22.54138 22.59071 22.59722 22.64596 31.52085 217.56098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N C C C C C H H H H H H H H H H H H -0.078576 -0.081020 -0.323585 -0.336132 -0.590172 -0.624501 -0.612499 0.174554 0.205260 0.238644 0.229728 0.259569 0.255549 0.237819 0.185847 0.222358 0.224477 0.187615 0.225065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl N C C C C C -0.078576 -0.081020 0.056230 0.132241 -0.075054 0.021523 0.024657 0.00000 -1.05601821e+00 -4.01620467e-01 4.91215804e-01 9.26396498e+01 4.82389687e+00 6.43644724e+01 -1.50591803e+00 -1.28084258e+00 5.53078936e+01 -23.7898 -5.2298 -0.0024 -0.0022 -0.0010 2.4689 51.9318 71.4758 104.7749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.8865 71.4139 104.7612 133.6228 224.1772 227.9824 259.2955 302.6205 333.5393 432.1843 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