Gaussian 09 GINC-KIMIK2023 CBGUSER 000080782 EM64L-G09RevD.01 11-Jun-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 161.54469999999998 0 1 AuxInfo=1/0/N:10,11,7,9,4,8,5,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ClONC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s2s5;s4s5;s1s4;s6s8;s4;s2;s7;s9;s10;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31913.inp" -scrdir="/scratch/" chk=000080782.chk nprocshared=4 mem=7GB #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 000080782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 8 6 11 5 17 18 7 8 10 6 7 9 12 9 13 14 15 16 19 20 21 1.726 1.3629 1.4259 1.4119 1.0113 1.0115 1.3948 1.3949 1.4947 1.395 1.3948 1.3949 1.0878 1.395 1.085 1.0951 1.0949 1.0957 1.0951 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 17 7 7 8 3 3 6 2 2 5 4 4 5 1 1 4 6 6 8 4 4 4 14 14 15 2 2 2 19 19 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 17 18 18 8 10 10 6 7 7 5 9 9 5 12 12 4 9 9 8 13 13 14 15 16 15 16 16 19 20 21 20 21 21 117.0013 120.1591 119.783 120.0577 120.0125 118.364 121.6234 120.5857 119.408 120.0063 120.8906 119.1116 119.9978 119.9929 120.3009 119.7062 121.2997 118.7073 119.9929 119.9976 123.2543 116.7481 110.5652 110.5692 111.9014 109.4859 107.0869 107.1006 107.0392 111.6888 111.6968 106.735 106.736 112.5318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 17 17 18 18 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 7 7 3 3 6 6 2 2 5 5 1 1 4 4 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 5 9 19 20 21 6 7 6 7 5 12 5 12 1 9 1 9 14 15 16 14 15 16 2 9 2 9 4 12 4 12 8 13 8 13 6 13 6 13 179.9973 -0.0221 -179.992 63.5204 -63.4988 179.9472 -0.0812 0.0837 -179.9447 0.0 -179.981 179.9336 -0.0474 -179.9628 0.0 0.1058 -179.9314 119.3619 -119.2165 0.0827 -60.7057 60.716 -179.9849 -0.0482 179.9714 179.9804 0.0 -179.9718 0.0093 0.0 179.9811 -179.9807 0.006 0.0 179.9867 179.9638 -0.0238 0.0 -179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3854 LenP2D= 13299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00836 0.01349 0.01534 0.01534 0.01603 0.01959 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02160 0.02182 0.07230 0.07247 0.10213 0.10653 0.14340 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16146 0.16239 0.18174 0.23188 0.24635 0.25000 0.25000 0.25024 0.25118 0.27805 0.31854 0.33837 0.34172 0.34197 0.34224 0.34234 0.34247 0.34464 0.35080 0.35838 0.40755 0.42536 0.42965 0.43888 0.45727 0.45773 0.45984 0.46464 0.46786 0.49045 0.57529 RFO step: Lambda=-1.75834763D-05 EMin= 8.35741067D-03 1 2 3 0.00099041 0.00000256 0.00000000 0.00000158 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.46427 2.66575 2.75943 2.62766 1.91704 1.92023 2.68202 2.66877 2.86565 2.70611 2.67932 2.65619 2.07341 2.66703 2.06620 2.08978 2.08980 2.08523 2.07901 2.09419 2.09419 2.04722 2.11480 2.07461 2.09377 2.03940 2.10901 2.13477 2.07209 2.15126 2.05983 1.98967 2.18639 2.10713 2.14066 2.06863 2.07390 2.09029 2.05151 2.14139 2.07796 2.11562 2.08960 1.94278 1.94274 1.93428 1.86082 1.89027 1.89024 1.84398 1.94135 1.94133 1.91473 1.91473 1.90687 3.14147 -0.00018 -3.14145 1.06512 -1.06484 3.14094 -0.00075 0.00042 -3.14128 -0.00001 -3.14157 3.14148 -0.00008 3.14159 0.00000 0.00010 -3.14149 2.10563 -2.10417 0.00070 -1.03607 1.03732 -3.14100 -0.00017 3.14149 3.14152 -0.00001 -3.14148 0.00009 0.00001 3.14158 -3.14153 0.00005 0.00000 3.14157 -3.14159 0.00003 0.00001 -3.14156 0.00094 0.00076 0.00065 0.00058 -0.00006 -0.00003 0.00036 -0.00113 -0.00018 -0.00056 -0.00053 0.00021 -0.00017 -0.00009 -0.00046 -0.00018 -0.00018 -0.00025 -0.00012 -0.00034 -0.00034 0.00012 0.00005 0.00004 -0.00009 -0.00020 -0.00025 0.00045 -0.00012 -0.00005 0.00017 0.00003 -0.00003 0.00001 -0.00007 -0.00005 0.00012 -0.00010 -0.00041 0.00052 -0.00042 0.00049 -0.00006 0.00001 0.00001 0.00016 0.00000 -0.00010 -0.00010 -0.00030 -0.00017 -0.00016 0.00007 0.00007 0.00046 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00331 0.00123 0.00187 -0.00077 -0.00014 0.00006 -0.00025 -0.00161 -0.00139 0.00040 -0.00101 -0.00101 0.00007 -0.00127 -0.00071 -0.00027 -0.00027 -0.00039 -0.00071 -0.00033 -0.00033 -0.00201 0.00066 -0.00050 -0.00016 -0.00052 0.00000 0.00052 -0.00023 0.00090 -0.00067 -0.00029 -0.00078 0.00107 0.00003 -0.00037 0.00034 -0.00066 -0.00105 0.00171 -0.00161 0.00049 0.00113 -0.00056 -0.00054 0.00000 -0.00013 0.00064 0.00064 0.00042 -0.00062 -0.00062 0.00056 0.00056 -0.00022 0.00001 0.00001 0.00000 -0.00059 0.00058 0.00005 0.00005 -0.00007 -0.00007 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00043 -0.00046 -0.00002 0.00044 -0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00221 0.00103 0.00079 0.00168 0.00000 -0.00009 0.00125 -0.00146 0.00045 -0.00111 -0.00048 0.00102 -0.00047 0.00073 -0.00076 -0.00030 -0.00031 -0.00045 0.00015 -0.00074 -0.00075 0.00076 0.00006 0.00040 -0.00046 -0.00090 -0.00092 0.00182 -0.00046 -0.00049 0.00095 -0.00006 0.00021 -0.00015 -0.00027 -0.00027 0.00054 -0.00019 -0.00142 0.00161 -0.00124 0.00235 -0.00111 0.00048 0.00049 0.00096 -0.00008 -0.00099 -0.00099 -0.00319 -0.00060 -0.00059 0.00009 0.00009 0.00397 -0.00001 0.00004 -0.00004 0.00209 -0.00216 0.00017 0.00024 -0.00014 -0.00006 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00001 -0.00007 -0.00005 -0.00036 0.00019 -0.00008 -0.00030 0.00025 -0.00002 0.00012 0.00007 0.00005 -0.00001 -0.00007 -0.00005 0.00001 0.00003 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00553 0.00226 0.00266 0.00090 -0.00014 -0.00003 0.00101 -0.00308 -0.00094 -0.00071 -0.00149 0.00001 -0.00040 -0.00054 -0.00147 -0.00057 -0.00058 -0.00084 -0.00057 -0.00107 -0.00108 -0.00125 0.00072 -0.00009 -0.00063 -0.00142 -0.00092 0.00235 -0.00069 0.00041 0.00027 -0.00036 -0.00056 0.00092 -0.00024 -0.00063 0.00087 -0.00084 -0.00248 0.00332 -0.00285 0.00283 0.00002 -0.00007 -0.00005 0.00096 -0.00020 -0.00035 -0.00035 -0.00277 -0.00123 -0.00122 0.00064 0.00064 0.00374 0.00000 0.00005 -0.00005 0.00150 -0.00158 0.00022 0.00030 -0.00021 -0.00013 0.00000 -0.00002 0.00007 0.00005 -0.00002 0.00000 -0.00010 -0.00007 0.00007 -0.00027 -0.00009 0.00014 -0.00019 -0.00002 0.00012 0.00006 0.00004 -0.00001 -0.00007 -0.00005 0.00001 0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 3.46980 2.66801 2.76209 2.62856 1.91690 1.92020 2.68302 2.66569 2.86471 2.70540 2.67783 2.65620 2.07301 2.66649 2.06473 2.08921 2.08922 2.08439 2.07844 2.09312 2.09312 2.04596 2.11552 2.07452 2.09315 2.03798 2.10809 2.13711 2.07140 2.15168 2.06011 1.98931 2.18583 2.10805 2.14042 2.06799 2.07477 2.08944 2.04904 2.14471 2.07511 2.11846 2.08962 1.94271 1.94269 1.93524 1.86062 1.88992 1.88989 1.84121 1.94012 1.94012 1.91537 1.91537 1.91060 3.14147 -0.00013 -3.14150 1.06661 -1.06642 3.14116 -0.00046 0.00021 -3.14140 -0.00001 3.14159 3.14156 -0.00003 3.14157 0.00000 0.00000 -3.14157 2.10570 -2.10444 0.00061 -1.03592 1.03713 -3.14102 -0.00005 3.14155 3.14156 -0.00002 -3.14155 0.00004 0.00002 -3.14158 -3.14158 0.00001 0.00001 3.14159 -3.14157 0.00004 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001133 0.000267 0.003347 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372370e-05 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 1 2 2 3 3 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 8 6 11 5 17 18 7 8 10 6 7 9 12 9 13 14 15 16 19 20 21 1.8332 1.4107 1.4602 1.3905 1.0145 1.0161 1.4193 1.4123 1.5164 1.432 1.4178 1.4056 1.0972 1.4113 1.0934 1.1059 1.1059 1.1035 1.1002 1.1082 1.1082 -DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 6 5 5 17 7 7 8 3 3 6 2 2 5 4 4 5 1 1 4 6 6 8 4 4 4 14 14 15 2 2 2 19 19 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 17 18 18 8 10 10 6 7 7 5 9 9 5 12 12 4 9 9 8 13 13 14 15 16 15 16 16 19 20 21 20 21 21 117.2969 121.1693 118.8664 119.9643 116.8493 120.8375 122.3132 118.7219 123.2583 118.0197 113.9996 125.2709 120.7295 122.6506 118.5236 118.8258 119.7647 117.5429 122.6924 119.0585 121.2162 119.7253 111.3133 111.3108 110.8258 106.6172 108.3046 108.3029 105.6521 111.2311 111.2303 109.7057 109.7059 109.2553 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005 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 11 11 6 6 6 17 17 18 18 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 7 7 3 3 6 6 2 2 5 5 1 1 4 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 6 6 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 5 9 19 20 21 6 7 6 7 5 12 5 12 1 9 1 9 14 15 16 14 15 16 2 9 2 9 4 12 4 12 8 13 8 13 6 13 6 179.9932 -0.0105 -179.9919 61.0268 -61.0107 179.9627 -0.0432 0.0241 -179.9818 -0.0004 180.0013 179.9938 -0.0045 180.0 -0.0002 0.0058 -179.9943 120.6437 -120.5599 0.0401 -59.3624 59.434 -179.9661 -0.0096 179.9939 179.996 -0.0005 -179.9934 0.0049 0.0007 -180.001 -179.9962 0.0026 -0.0001 179.9987 -179.9997 0.0015 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:10,11,7,9,4,8,5,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ClONC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s2s5;s4s5;s1s4;s6s8;s4;s2;s7;s9;s10;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064536 0.000000 5.927525 2.813546 0.000000 2.725186 4.152540 3.701685 0.000000 4.515587 2.399144 1.411940 2.415822 0.000000 3.992999 1.362933 2.438044 2.789716 1.395007 0.000000 4.016533 3.667306 2.423449 1.394842 1.394809 2.416128 0.000000 1.726040 3.653379 4.201708 1.394912 2.789817 2.416107 2.416151 0.000000 2.690426 2.377654 3.711395 2.416054 2.416111 1.394909 2.789951 1.395005 0.000000 3.081982 5.646963 4.904373 1.494724 3.770859 4.284046 2.482084 2.523185 3.798236 0.000000 5.113192 1.425881 4.238169 4.954130 3.677327 2.378099 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3.719841 2.477787 2.466455 1.405594 2.816649 1.411330 0.000000 3.148213 5.779160 5.024195 1.516435 3.872968 4.373517 2.553498 2.565850 3.874126 0.000000 5.452198 1.460227 4.134634 5.167964 3.725672 2.451842 4.892961 4.305668 2.895857 6.659510 0.000000 4.983413 4.553769 2.716902 2.169185 2.171226 3.437238 1.097202 3.407060 3.913850 2.741450 5.855522 0.000000 2.881578 2.795241 4.608788 3.456783 3.464574 2.182705 3.909809 2.172013 1.093386 4.737503 2.599535 5.007000 0.000000 3.052152 6.280040 5.706570 2.177510 4.526926 4.887648 3.290437 2.894681 4.234309 1.105862 7.053162 3.516242 4.979398 0.000000 3.053241 6.279892 5.705910 2.177490 4.526489 4.887520 3.289940 2.895106 4.234539 1.105876 7.053180 3.515477 4.979811 1.773516 0.000000 4.247425 6.229718 4.984847 2.169566 4.060032 4.871651 2.642907 3.470635 4.647276 1.103456 7.273811 2.365196 5.605232 1.790821 1.790814 0.000000 6.654181 3.687600 1.014451 4.123404 2.103033 3.360052 2.711770 4.833857 4.559586 5.156676 5.146493 2.531123 5.514582 5.872261 5.871620 4.896256 0.000000 6.567401 2.270655 1.016144 4.568794 2.080933 2.595154 3.372822 4.768760 3.995585 5.912414 3.655680 3.724634 4.710983 6.561000 6.560481 5.954292 1.758231 0.000000 6.552128 2.051701 4.536544 6.151041 4.435318 3.335980 5.721565 5.373137 3.970141 7.658925 1.100165 6.605458 3.693080 8.077622 8.077551 8.207325 5.509580 3.840413 0.000000 5.172262 2.128938 4.661194 5.215890 4.095808 2.770627 5.120084 4.228787 2.877886 6.651405 1.108198 6.122836 2.388659 6.872886 7.102355 7.341675 5.659405 4.283080 1.805732 0.000000 5.172182 2.128929 4.660997 5.215744 4.095655 2.770501 5.119925 4.228670 2.877787 6.651221 1.108199 6.122663 2.388645 7.101963 6.872725 7.341638 5.659387 4.283022 1.805736 1.807266 0.000000 1.3784981 0.6727699 0.4547452 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3836 LenP2D= 13153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -899.986151655039 -900.048343566817 -0.062191911778 -900.191047563238 -0.142703996421 -900.189714130152 0.001333433086 -900.205130824342 -0.015416694190 -900.205473718530 -0.000342894187 -900.205486852644 -0.000013134114 -900.205493668904 -0.000006816261 -900.205494475743 -0.000000806838 -900.205485593097 0.000008882646 -900.205485693802 -0.000000100705 -900.205485645045 0.000000048757 -900.205485746347 -0.000000101302 -900.205485751163 -0.000000004815 -900.205485751444 -0.000000000281 -900.205485751435 0.000000000010 -900.205485751435 0.000000000000 -900.205485751 17 8.974915652946e+02 -3.493686510885e+03 1.009046966455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.51811964e-01 -4.68730904e-01 6.49855509e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031246720 0.034995278 -0.000008968 0.033967150 -0.023246136 -0.000013802 -0.003076713 0.013641482 0.000026983 -0.019214048 -0.009030591 -0.000085397 0.025544378 -0.042057812 -0.000027997 -0.018812021 0.027494556 0.000016732 0.000901948 0.004810999 0.000001958 0.025016572 -0.026526640 0.000036106 -0.012054515 0.006717144 0.000010628 -0.006837095 -0.003152517 0.000145607 0.019585286 0.008642597 0.000054470 -0.002027183 -0.004069305 -0.000000541 0.004243758 0.002738383 -0.000001606 -0.006636577 0.004517930 0.002807888 -0.006653410 0.004538044 -0.002902868 0.001021752 -0.005200741 -0.000006020 0.000079844 -0.002434748 0.000001281 0.003725327 0.000217214 -0.000003135 0.005434381 -0.003926587 0.000002381 -0.006469600 0.005658800 0.003717655 -0.006492512 0.005672648 -0.003771357 0.042057812 0.012966699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.221948319895 -900.222086046055 -0.000137726160 -900.222054843245 0.000031202810 -900.222124888010 -0.000070044765 -900.222127891895 -0.000003003885 -900.222201947489 -0.000074055594 -900.222201968071 -0.000000020582 -900.222201965488 0.000000002583 -900.222202107062 -0.000000141574 -900.222202116739 -0.000000009677 -900.222202117110 -0.000000000371 -900.222202117157 -0.000000000047 -900.222202117161 -0.000000000005 -900.222202117 13 8.967403590868e+02 -3.464908478724e+03 9.951630529292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -100.687443 -18.797054 -14.001788 -9.958742 -9.954761 -9.948000 -9.944101 -9.913973 -9.908066 -9.898318 -9.886351 -9.166498 -6.992015 -6.978575 -6.978428 -0.971576 -0.836628 -0.790000 -0.737501 -0.699429 -0.659601 -0.646383 -0.598639 -0.555313 -0.524204 -0.480198 -0.478143 -0.446003 -0.415633 -0.414682 -0.396380 -0.389875 -0.380274 -0.370429 -0.342640 -0.341760 -0.322990 -0.316176 -0.297523 -0.292131 -0.274994 -0.254937 -0.241069 -0.201775 -0.159019 -0.025470 -0.012202 -0.003138 0.034602 0.080259 0.087421 0.112853 0.114307 0.116728 0.131773 0.142450 0.161860 0.164746 0.166302 0.179107 0.185963 0.187532 0.212070 0.228652 0.240998 0.242060 0.256908 0.259776 0.286693 0.295419 0.300475 0.305975 0.336384 0.349466 0.358386 0.377493 0.381795 0.391716 0.397722 0.408339 0.415237 0.417942 0.431109 0.446210 0.450434 0.463505 0.514356 0.531095 0.543735 0.555880 0.562064 0.614834 0.639295 0.668615 0.690246 0.704173 0.720709 0.740847 0.780534 0.796036 0.809843 0.863492 0.875108 0.900976 0.942788 0.950862 0.962406 1.018200 1.034489 1.042904 1.067880 1.077207 1.096517 1.111504 1.127298 1.163900 1.201026 1.266124 1.291142 1.304484 1.369837 1.486820 1.785579 5.893757 5.929959 5.944398 8.848545 22.269796 22.510946 22.538011 22.609766 22.635592 22.680020 22.702464 22.797471 31.501754 41.555442 217.752954 137.016900 29.116773 22.046982 15.955867 15.958422 15.956256 15.955694 15.955986 15.953850 15.954605 15.956124 21.398087 20.479391 20.497409 20.497154 2.525561 1.874492 2.001217 2.331333 1.628890 1.765102 1.724651 1.682913 1.470640 1.743325 1.343087 1.500728 1.703939 1.165488 1.442116 1.372976 1.340170 1.656626 0.946773 1.451039 1.092225 1.485059 1.491546 1.612412 2.167690 1.677054 2.388489 1.859674 1.498259 1.727203 1.529182 1.702681 2.632989 1.820640 1.404480 1.228445 1.891113 1.151848 1.391127 1.414534 1.145608 1.192892 1.168210 1.652698 1.284919 0.889697 1.988331 1.594212 1.129988 1.688182 0.998398 1.471968 1.316551 1.051462 1.862481 1.323657 1.534208 1.623674 1.482783 1.884332 1.890232 2.458825 2.250994 1.447122 1.954753 1.523832 2.214651 2.277238 2.475007 1.671511 2.137266 2.065800 1.654408 1.823647 2.218090 2.672435 3.047583 2.323040 3.225900 2.364437 3.196635 2.516028 2.691426 2.840650 2.775380 2.649605 2.751521 3.089729 3.034782 2.933566 3.049509 2.936041 3.022950 2.668234 2.493150 2.907163 2.533084 2.877460 2.887629 2.787744 3.044887 3.028466 3.141625 2.704902 2.727714 3.069493 3.587796 5.408828 16.520032 16.579652 16.516193 34.871136 57.410211 57.390309 57.411543 57.410790 57.396725 57.389753 57.395972 57.384152 80.070955 105.841337 561.950952 8.967403590867D+02 PT400.800S 2017-06-11T19:30:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C H H H H H H H H H H -0.018207 -0.258276 -0.714935 0.678266 0.408294 0.200844 -0.659038 -0.509942 -0.266988 -0.822823 -0.565428 0.236887 0.265097 0.239223 0.239328 0.220967 0.302668 0.322227 0.247564 0.227115 0.227159 0.00000 -9.94800 -9.94410 -9.91397 -9.90807 -9.89832 -9.88635 -9.16650 -6.99201 -6.97857 -6.97843 -0.97158 -0.83663 -0.79000 -0.73750 -0.69943 -0.65960 -0.64638 -0.59864 -0.55531 -0.52420 -0.48020 -0.47814 -0.44600 -0.41563 -0.41468 -0.39638 -0.38987 -0.38027 -0.37043 -0.34264 -0.34176 -0.32299 -0.31618 -0.29752 -0.29213 -0.27499 -0.25494 -0.24107 -0.20178 -0.15902 -0.02547 -0.01220 -0.00314 0.03460 0.08026 0.08742 0.11285 0.11431 0.11673 0.13177 0.14245 0.16186 0.16475 0.16630 0.17911 0.18596 0.18753 0.21207 0.22865 0.24100 0.24206 0.25691 0.25978 0.28669 0.29542 0.30047 0.30597 0.33638 0.34947 0.35839 0.37749 0.38180 0.39172 0.39772 0.40834 0.41524 0.41794 0.43111 0.44621 0.45043 0.46351 0.51436 0.53110 0.54374 0.55588 0.56206 0.61483 0.63930 0.66861 0.69025 0.70417 0.72071 0.74085 0.78053 0.79604 0.80984 0.86349 0.87511 0.90098 0.94279 0.95086 0.96241 1.01820 1.03449 1.04290 1.06788 1.07721 1.09652 1.11150 1.12730 1.16390 1.20103 1.26612 1.29114 1.30448 1.36984 1.48682 1.78558 5.89376 5.92996 5.94440 8.84854 22.26980 22.51095 22.53801 22.60977 22.63559 22.68002 22.70246 22.79747 31.50175 41.55544 217.75295 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 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 -100.68744 -18.79705 -14.00179 -9.95874 -9.95476 -9.94800 -9.94410 -9.91397 -9.90807 -9.89832 -9.88635 -9.16650 -6.99201 -6.97857 -6.97843 -0.97158 -0.83663 -0.79000 -0.73750 -0.69943 -0.65960 -0.64638 -0.59864 -0.55531 -0.52420 -0.48020 -0.47814 -0.44600 -0.41563 -0.41468 -0.39638 -0.38987 -0.38027 -0.37043 -0.34264 -0.34176 -0.32299 -0.31618 -0.29752 -0.29213 -0.27499 -0.25494 -0.24107 -0.20178 -0.15902 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1.32318 0.26645 0.27298 0.48960 1.15900 0.83144 0.80978 0.75247 0.97609 0.96144 1.22383 0.21626 0.19440 0.56779 1.17438 0.81402 0.75546 0.35855 0.90770 0.89354 0.78384 -0.11316 -0.37611 0.19594 1.17437 0.81405 0.76447 0.30917 0.90269 0.87023 0.80643 -0.07313 -0.10592 0.19043 1.17436 0.81400 0.76616 0.31927 0.75324 0.93557 0.86693 -0.00909 -0.03216 0.22025 1.17430 0.81411 0.74192 0.54361 0.89241 0.91966 0.82748 0.16993 0.23586 0.28492 1.17442 0.81389 0.73147 0.75207 0.84404 0.82345 0.87973 0.09148 -0.02279 0.26671 1.17428 0.81410 0.74466 0.50412 0.89716 0.93712 0.81663 -0.04636 0.16074 0.27994 1.17419 0.81433 0.72304 0.72417 0.87114 0.92979 0.93079 0.14926 0.25393 0.23864 1.17435 0.81432 0.74791 0.68677 0.93859 0.72816 0.96747 0.21099 0.07506 0.18957 0.51493 0.25827 0.51179 0.22774 0.50673 0.25168 0.50672 0.25168 0.51244 0.27046 0.49593 0.20127 0.48752 0.17715 0.51312 0.24671 0.51121 0.26407 0.51121 0.26406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C H H H H H H H H H H -0.082807 -0.301048 -0.692493 0.605843 0.347228 0.191471 -0.604203 -0.354469 -0.282379 -0.809276 -0.533182 0.226798 0.260473 0.241594 0.241595 0.217104 0.302802 0.335335 0.240168 0.224720 0.224724 0.00000 1.09689104e+00 -6.00374602e-01 6.45989547e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7880 -1.5260 0.0016 3.1783 -65.4943 -61.7074 -76.3446 7.2133 0.0028 -0.0054 2.3545 6.1413 -8.4958 7.2133 0.0028 -0.0054 81.9405 -74.5296 0.0519 46.9527 -18.6182 0.0232 17.1790 -10.6219 0.0390 -0.0156 -1796.8004 -941.8437 -93.7557 123.1103 -0.1209 75.6322 0.0167 -0.1271 0.0790 -450.9299 -341.2803 -206.3027 0.0096 -0.0205 31.6227 0 -900.2222021 9.679E-9 5.907E-4 1.7504908,4.5659434,-6.3164342,5.3628902,0.0020534,-0.0040366 C01 [X(C8H10Cl1N1O1)] 1.096891 -0.6003746 0.000646 @ -0.000553186 0.000761078 -0.000000967 0.000576932 -0.000463373 -0.000002799 0.000358191 -0.000359716 0.000011766 -0.000563054 0.001749328 -0.000003541 -0.000936557 0.001004227 -0.000007524 -0.000913196 -0.001138576 0.000004593 0.000815725 -0.000506981 0.000002022 0.000841584 -0.002435604 0.000001452 0.000301410 0.001219327 0.000000299 0.000195152 -0.000266180 -0.000002280 -0.000104905 0.001633661 -0.000001771 -0.000028108 0.000186373 -0.000000482 -0.000382909 -0.000373149 0.000000100 0.000068810 -0.000118441 -0.000126805 0.000069143 -0.000119320 0.000131145 -0.000094023 0.000261477 -0.000000449 0.000084505 0.000043019 -0.000003998 -0.000011929 -0.000075804 -0.000002399 -0.000128106 -0.000171998 0.000000209 0.000201560 -0.000414695 -0.000086771 0.000202963 -0.000414655 0.000088202 161.54469999999998 AuxInfo=1/0/N:10,11,7,9,4,8,5,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ClONC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s2s5;s4s5;s1s4;s6s8;s4;s2;s7;s9;s10;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000080782 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.54469999999998 0 1 AuxInfo=1/0/N:10,11,7,9,4,8,5,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ClONC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s2s5;s4s5;s1s4;s6s8;s4;s2;s7;s9;s10;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32299.inp" -scrdir="/scratch/" chk=000080782-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 000080782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002504 0.000599 0.006099 0.001591 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.810889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.7828522883 138 316 138 45 45 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 21 21 21 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 0 161.54469999999998 AuxInfo=1/0/N:10,11,7,9,4,8,5,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ClONC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s2s5;s4s5;s1s4;s6s8;s4;s2;s7;s9;s10;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.283167 0.000000 6.045034 2.674879 0.000000 2.815253 4.263559 3.773393 0.000000 4.655615 2.384081 1.390497 2.489151 0.000000 4.098748 1.410653 2.428564 2.857110 1.432010 0.000000 4.116716 3.686739 2.471061 1.419262 1.417837 2.443060 0.000000 1.833215 3.759368 4.212774 1.412251 2.822818 2.427875 2.412316 0.000000 2.783039 2.501111 3.719841 2.477787 2.466455 1.405594 2.816649 1.411330 0.000000 3.148213 5.779160 5.024196 1.516435 3.872969 4.373518 2.553498 2.565851 3.874126 0.000000 5.452199 1.460227 4.134633 5.167965 3.725672 2.451842 4.892961 4.305668 2.895857 6.659511 0.000000 4.983413 4.553770 2.716903 2.169185 2.171227 3.437238 1.097202 3.407060 3.913851 2.741450 5.855523 0.000000 2.881579 2.795241 4.608787 3.456783 3.464573 2.182704 3.909810 2.172013 1.093386 4.737503 2.599535 5.007000 0.000000 3.052152 6.280039 5.706571 2.177509 4.526926 4.887648 3.290436 2.894681 4.234309 1.105862 7.053162 3.516242 4.979398 0.000000 3.053240 6.279892 5.705910 2.177489 4.526488 4.887520 3.289939 2.895106 4.234538 1.105875 7.053179 3.515476 4.979810 1.773516 0.000000 4.247424 6.229718 4.984848 2.169565 4.060033 4.871652 2.642907 3.470635 4.647276 1.103455 7.273812 2.365196 5.605232 1.790821 1.790814 0.000000 6.654180 3.687599 1.014452 4.123404 2.103033 3.360052 2.711770 4.833856 4.559586 5.156676 5.146492 2.531124 5.514581 5.872261 5.871619 4.896256 0.000000 6.567401 2.270655 1.016143 4.568794 2.080933 2.595154 3.372822 4.768759 3.995585 5.912414 3.655680 3.724634 4.710983 6.561000 6.560481 5.954292 1.758230 0.000000 6.552128 2.051701 4.536543 6.151041 4.435318 3.335980 5.721566 5.373137 3.970142 7.658926 1.100165 6.605458 3.693080 8.077622 8.077551 8.207325 5.509580 3.840413 0.000000 5.172263 2.128938 4.661194 5.215890 4.095808 2.770627 5.120085 4.228787 2.877886 6.651406 1.108197 6.122836 2.388659 6.872886 7.102355 7.341675 5.659405 4.283080 1.805731 0.000000 5.172183 2.128929 4.660997 5.215744 4.095654 2.770501 5.119926 4.228670 2.877787 6.651222 1.108199 6.122663 2.388645 7.101964 6.872725 7.341639 5.659387 4.283022 1.805736 1.807266 0.000000 C8H10ClNO 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 0 161.54469999999998 AuxInfo=1/0/N:10,11,7,9,4,8,5,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ClONC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s2s5;s4s5;s1s4;s6s8;s4;s2;s7;s9;s10;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3784983 0.6727698 0.4547452 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= 4095 NPrTT= 20360 LenC2= 3836 LenP2D= 13153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -900.024266561066 -900.075602712946 -0.051336151880 -900.205032288684 -0.129429575738 -900.204458596648 0.000573692036 -900.221682269640 -0.017223672992 -900.222083630985 -0.000401361345 -900.222099593858 -0.000015962873 -900.222106008424 -0.000006414566 -900.222106909753 -0.000000901330 -900.222193571495 -0.000086661742 -900.222193766241 -0.000000194746 -900.222193715891 0.000000050350 -900.222193824882 -0.000000108991 -900.222193833301 -0.000000008419 -900.222193833727 -0.000000000425 -900.222193833755 -0.000000000028 -900.222193833762 -0.000000000007 -900.222193834 17 8.967405964798e+02 -3.464908961234e+03 9.951633186324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 3.29D+02 1.22D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 9.61D+01 1.69D+00. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 4.26D-01 1.52D-01. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 3.59D-04 3.07D-03. 43 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 4.68D-08 2.34D-05. 6 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 4.78D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 1.22D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.971 4.489 122.474 -0.015 -0.007 53.042 285.142 28.303 230.016 -0.029 -0.017 78.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.100S 2017-06-11T19:33:32.000+02:00 -100.68744 -18.79705 -14.00178 -9.95874 -9.95476 -9.94799 -9.94409 -9.91396 -9.90806 -9.89831 -9.88635 -9.16650 -6.99201 -6.97857 -6.97842 -0.97157 -0.83662 -0.79000 -0.73750 -0.69943 -0.65960 -0.64638 -0.59864 -0.55531 -0.52420 -0.48019 -0.47814 -0.44600 -0.41563 -0.41468 -0.39638 -0.38987 -0.38027 -0.37042 -0.34264 -0.34175 -0.32299 -0.31617 -0.29752 -0.29213 -0.27500 -0.25494 -0.24106 -0.20178 -0.15902 -0.02547 -0.01220 -0.00313 0.03461 0.08026 0.08742 0.11285 0.11431 0.11675 0.13177 0.14246 0.16186 0.16474 0.16631 0.17911 0.18596 0.18753 0.21207 0.22866 0.24102 0.24205 0.25693 0.25978 0.28669 0.29542 0.30065 0.30599 0.33638 0.34945 0.35837 0.37755 0.38184 0.39170 0.39768 0.40844 0.41526 0.41799 0.43110 0.44627 0.45040 0.46357 0.51438 0.53108 0.54370 0.55588 0.56206 0.61483 0.63926 0.66862 0.69024 0.70420 0.72069 0.74087 0.78056 0.79603 0.80983 0.86347 0.87511 0.90097 0.94279 0.95087 0.96244 1.01821 1.03452 1.04289 1.06789 1.07721 1.09650 1.11152 1.12733 1.16391 1.20101 1.26613 1.29116 1.30449 1.36984 1.48680 1.78556 5.89371 5.92995 5.94439 8.84855 22.26981 22.51095 22.53802 22.60977 22.63559 22.68003 22.70247 22.79748 31.50176 41.55545 217.75296 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 Cl O N C C C C C C C C H H H H H H H H H H -0.082842 -0.301037 -0.692475 0.605821 0.347167 0.191351 -0.604145 -0.354394 -0.282260 -0.809272 -0.533230 0.226781 0.260461 0.241590 0.241591 0.217114 0.302803 0.335328 0.240177 0.224733 0.224738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N C C C C C C C C -0.082842 -0.301037 -0.054344 0.605821 0.347167 0.191351 -0.377364 -0.354394 -0.021799 -0.108977 0.156418 0.00000 1.18822926e+00 3.89635909e-01 -6.44717087e-04 1.50970634e+02 4.48922647e+00 1.22474181e+02 -1.45653034e-02 -7.03800696e-03 5.30420273e+01 -1.4835 -0.0023 -0.0010 0.0017 4.9200 7.0336 75.3999 114.9399 119.9894 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 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