Gaussian 09 GINC-KIMIK2066 CBGUSER 000012084 EM64L-G09RevD.01 17-Apr-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 149.534 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7053.inp" -scrdir="/scratch/" chk=000012084.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 000012084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 15 16 5 6 10 7 11 8 12 9 13 9 14 1.7207 1.2435 1.392 1.0117 1.0153 1.3948 1.395 1.4542 1.3948 1.0833 1.3949 1.0868 1.3949 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 3 4 4 126.0157 119.2431 114.7411 120.0044 119.9898 120.0057 119.9946 124.0069 115.9985 120.001 121.3672 118.6318 120.0087 119.2588 120.7325 119.9906 119.2104 120.799 120.0082 119.9911 120.0007 120.8426 121.4263 117.7251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 14 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 4 2 4 7 11 7 11 8 12 8 12 2 3 2 3 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 7 179.7047 0.59 -0.434 -179.5487 0.0048 -179.9624 179.9184 -0.0488 0.0 179.9929 -179.9137 0.0793 -179.1044 0.0048 0.8093 179.9184 -0.0095 179.9987 179.9603 -0.0316 0.0 -179.9922 -179.9931 0.0147 179.961 0.0095 -0.0472 -179.9988 -179.9563 -0.0047 0.0358 179.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2735 LenP2D= 9799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.65D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01368 0.01794 0.01798 0.01909 0.02150 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.04828 0.12621 0.15081 0.16000 0.16003 0.16027 0.16082 0.18263 0.21974 0.23368 0.24249 0.25004 0.25044 0.28726 0.31473 0.34896 0.35157 0.35177 0.35484 0.39648 0.42264 0.42991 0.44504 0.45298 0.46097 0.46466 0.46709 0.48029 0.51733 0.82789 RFO step: Lambda=-2.06006248D-07. 1 2 0.00052080 0.00000021 0.00000260 0.00000260 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.44054 2.40066 2.61851 1.92100 1.92596 2.68228 2.68092 2.85408 2.66729 2.07096 2.66256 2.06851 2.66183 2.06644 2.66300 2.06645 2.16033 2.04717 2.07568 2.07470 2.17220 2.03629 2.10893 2.12368 2.05058 2.11316 2.05640 2.11362 2.07233 2.10995 2.10090 2.07021 2.11069 2.10228 2.07522 2.08093 2.12703 2.10963 2.11985 2.05371 -3.13754 0.00390 0.00059 -3.14116 0.00049 -3.13967 3.14143 0.00127 -0.00059 3.14078 -3.14158 -0.00021 -3.13294 0.00881 0.00801 -3.13342 -0.00001 -3.14128 3.14020 -0.00106 0.00022 -3.14142 -3.14115 0.00040 3.14151 -0.00037 -0.00041 3.14089 3.14157 0.00027 0.00003 -3.14128 0.00011 -0.00016 0.00008 0.00004 0.00002 0.00001 -0.00002 -0.00005 0.00012 0.00000 0.00004 0.00001 0.00001 0.00001 0.00003 0.00002 0.00010 0.00000 -0.00010 0.00003 -0.00004 0.00002 -0.00001 0.00006 -0.00005 0.00000 0.00005 -0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00020 0.00021 0.00007 -0.00010 -0.00005 -0.00009 -0.00018 0.00025 -0.00013 0.00015 -0.00007 -0.00009 -0.00007 -0.00002 -0.00007 0.00033 0.00021 -0.00054 0.00005 -0.00034 0.00029 0.00001 0.00025 -0.00025 -0.00008 0.00017 -0.00009 -0.00006 0.00002 0.00004 0.00006 -0.00006 -0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00012 -0.00003 0.00014 0.00001 0.00007 -0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00006 0.00020 0.00005 0.00018 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00039 -0.00006 0.00000 0.00001 0.00016 0.00005 0.00000 0.00000 0.00005 0.00009 -0.00006 0.00008 0.00009 0.00008 0.00005 0.00011 0.00042 -0.00016 -0.00026 0.00008 0.00012 -0.00020 -0.00005 0.00021 -0.00016 0.00002 0.00019 -0.00022 -0.00009 -0.00015 0.00024 -0.00010 -0.00005 0.00015 0.00004 -0.00018 0.00014 0.00003 0.00008 -0.00011 0.00032 0.00029 0.00004 0.00001 0.00006 0.00015 -0.00001 0.00008 -0.00007 -0.00006 0.00000 0.00000 0.00068 0.00071 0.00061 0.00064 -0.00002 0.00002 -0.00011 -0.00007 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00040 -0.00026 0.00021 0.00009 0.00005 0.00000 -0.00008 -0.00018 0.00030 -0.00004 0.00009 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00075 0.00005 -0.00080 0.00014 -0.00023 0.00009 -0.00004 0.00045 -0.00041 -0.00006 0.00036 -0.00031 -0.00015 -0.00013 0.00028 -0.00004 -0.00010 0.00014 0.00007 -0.00021 0.00015 -0.00004 0.00019 -0.00015 0.00047 0.00030 0.00011 -0.00005 0.00005 0.00016 -0.00004 0.00007 -0.00006 -0.00007 0.00002 0.00001 0.00075 0.00091 0.00066 0.00083 -0.00001 0.00003 -0.00012 -0.00008 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00003 3.44094 2.40040 2.61872 1.92108 1.92601 2.68228 2.68083 2.85390 2.66759 2.07092 2.66265 2.06852 2.66182 2.06645 2.66303 2.06649 2.16107 2.04722 2.07488 2.07483 2.17198 2.03637 2.10888 2.12413 2.05017 2.11311 2.05677 2.11331 2.07219 2.10982 2.10118 2.07018 2.11059 2.10242 2.07529 2.08071 2.12718 2.10959 2.12004 2.05356 -3.13707 0.00420 0.00070 -3.14121 0.00054 -3.13951 3.14139 0.00134 -0.00065 3.14071 -3.14156 -0.00020 -3.13219 0.00972 0.00867 -3.13260 -0.00003 -3.14125 3.14009 -0.00114 0.00025 -3.14140 -3.14111 0.00042 3.14151 -0.00039 -0.00045 3.14084 3.14156 0.00028 0.00003 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000039 0.002475 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.216933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 15 16 5 6 10 7 11 8 12 9 13 9 14 1.8207 1.2704 1.3857 1.0165 1.0192 1.4194 1.4187 1.5103 1.4115 1.0959 1.409 1.0946 1.4086 1.0935 1.4092 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 10 10 15 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 3 4 4 123.7775 117.2945 118.9277 118.8714 124.458 116.6706 120.8326 121.6779 117.4895 121.0753 117.8233 121.1014 118.736 120.8913 120.3727 118.6146 120.9334 120.452 118.9014 119.2284 121.8701 120.8727 121.4583 117.669 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 4 2 4 7 11 7 11 8 12 8 12 2 3 2 3 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 -179.7676 0.2236 0.0337 -179.9752 0.0279 -179.89 179.9905 0.0725 -0.034 179.9536 -179.9995 -0.0119 -179.5042 0.5047 0.4591 -179.532 -0.0009 -179.9821 179.9204 -0.0608 0.0127 -179.9898 -179.9745 0.0229 179.9952 -0.0214 -0.0235 179.9599 179.9989 0.0155 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 149.534 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 6.697701 0.000000 6.726004 2.293228 0.000000 4.510433 2.355195 2.436387 0.000000 3.999879 3.603867 2.799136 1.394824 0.000000 3.999753 2.804144 3.713731 1.395028 2.416137 0.000000 2.703186 4.769111 4.193934 2.415850 1.394834 2.789736 0.000000 2.703032 4.197771 4.852548 2.416190 2.790021 1.394934 2.416138 0.000000 1.720664 5.006190 5.044326 2.789769 2.416092 2.416038 1.394907 1.394999 0.000000 5.964669 1.243526 1.391997 1.454236 2.467411 2.467783 3.746431 3.746858 4.244005 0.000000 4.811011 3.990014 2.510582 2.192963 1.083250 3.422897 2.107994 3.871365 3.369012 2.751431 0.000000 4.843111 2.531563 4.088204 2.169254 3.410026 1.086824 3.876338 2.140080 3.391567 2.708332 4.343932 0.000000 2.865363 5.717259 4.814675 3.395952 2.146962 3.876736 1.087065 3.406157 2.162703 4.612697 2.401115 4.963387 0.000000 2.866240 4.851120 5.814620 3.395905 3.876973 2.146500 3.406544 1.087027 2.163453 4.612622 4.958378 2.446211 4.313310 0.000000 6.525248 3.231756 1.011664 2.704412 2.529214 4.091117 3.860328 5.024327 4.932078 2.148772 1.877048 4.675029 4.277586 6.062428 0.000000 7.730337 2.532064 1.015305 3.361480 3.814304 4.542736 5.209041 5.763969 6.039167 2.085507 3.464155 4.748943 5.809767 6.679367 1.707064 0.000000 3.7678533 0.5611630 0.4884229 -9.93118 -9.92852 -9.92824 -9.92558 -9.92284 -9.19991 -7.02520 -7.01191 -7.01110 -0.96192 -0.84476 -0.83233 -0.79003 -0.70774 -0.69784 -0.59527 -0.58028 -0.54006 -0.51599 -0.47025 -0.44818 -0.43457 -0.40889 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-0.03470 0.00576 -0.03539 0.02012 -0.10000 -0.02056 0.06901 0.08014 -0.04043 0.00128 0.04784 -0.00128 0.04325 0.02060 0.00024 0.00922 0.00004 -0.00048 0.00028 -0.01261 -0.00011 -0.00070 -0.16339 -0.00640 -0.46090 1.45159 0.07085 1.08370 -0.38350 -0.21888 -0.19157 -0.50168 -0.70424 -0.13032 -0.51339 -0.03183 0.08123 0.77240 0.01098 0.39978 0.00013 0.22726 0.04684 -0.28627 -0.04706 0.00024 0.00510 0.13545 -0.31983 -0.36334 -0.46362 -0.01875 0.28576 -0.14328 0.00150 -0.03495 0.01073 -0.16952 0.06558 0.23255 -0.02009 -0.02930 -0.12644 -0.00400 0.38943 -0.47046 0.24657 0.73774 1.06962 -1.31887 1.01722 -0.23801 1.65198 0.09802 -0.37929 -0.68255 0.05261 -0.11149 0.69085 -0.49171 0.34354 0.38613 0.23121 -0.51087 0.01086 -0.25860 0.00002 0.00075 0.00922 -0.06936 -0.04263 0.04355 -0.02256 -0.03134 -0.01972 0.00732 -0.01606 -0.03234 -0.01332 -0.01428 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 N 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22405 0.97436 1.00993 1.08879 0.92290 1.78303 1.80377 1.80214 0.22821 0.22678 0.22756 0.68051 0.94167 0.91363 0.51556 0.94785 0.95722 1.13246 0.85924 0.97015 0.84917 1.25892 1.11324 1.02507 0.39133 0.28473 0.37636 1.15911 0.83130 0.82391 0.73072 0.98726 0.97012 1.18934 0.23786 0.16751 0.55394 1.17428 0.81391 0.76179 0.38351 0.91680 0.93482 0.80008 -0.06390 -0.28981 0.22350 1.17434 0.81401 0.75394 0.52801 0.93159 0.94136 0.76291 0.07092 0.09193 0.24376 1.17437 0.81400 0.75686 0.54769 0.92966 0.95999 0.73578 0.07227 0.16100 0.20666 1.17434 0.81405 0.75243 0.50568 0.92859 0.93203 0.77543 0.02694 0.09101 0.22476 1.17435 0.81406 0.75380 0.50705 0.93279 0.93113 0.77103 0.00575 0.07638 0.22876 1.17438 0.81398 0.75805 0.59426 0.80070 0.97217 0.82527 -0.06359 0.03596 0.24924 1.17449 0.81401 0.79599 0.18452 0.92673 0.84532 0.74291 0.13305 0.06018 0.16457 0.52469 0.27253 0.51172 0.20195 0.51597 0.22804 0.51517 0.22491 0.49922 0.18936 0.49079 0.17354 0.2210 -3.5395 0.0229 3.5465 -69.0138 -55.8303 -67.7631 12.0691 -0.0481 0.0408 -4.8114 8.3721 -3.5607 12.0691 -0.0481 0.0408 -94.5705 -6.1273 0.0371 -21.5402 -35.7458 0.0921 -24.3662 3.8075 0.0875 -0.0708 -2140.8960 -358.4321 -71.0430 119.6506 0.2798 24.0736 0.0456 0.2508 -0.0726 -413.4440 -389.7723 -90.2993 0.3581 -0.0748 -8.5570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 6.842808 0.000000 6.953056 2.310937 0.000000 4.636864 2.428484 2.478851 0.000000 4.101381 3.733554 2.957427 1.419403 0.000000 4.101633 2.816124 3.743228 1.418680 2.443757 0.000000 2.788871 4.890263 4.367960 2.461827 1.411467 2.827989 0.000000 2.793962 4.225025 4.937333 2.461978 2.831523 1.408967 2.462934 0.000000 1.820657 5.061532 5.162822 2.816211 2.426532 2.423388 1.408580 1.409198 0.000000 6.144551 1.270377 1.385654 1.510315 2.592610 2.493433 3.875887 3.809106 4.324182 0.000000 4.938535 4.125415 2.685444 2.202150 1.095905 3.451442 2.149707 3.926909 3.406415 2.866555 0.000000 4.979194 2.425670 4.013485 2.158807 3.424413 1.094610 3.922267 2.185564 3.427310 2.635274 4.346200 0.000000 2.914920 5.869036 5.041996 3.456225 2.184689 3.921448 1.093514 3.449687 2.176579 4.772745 2.478974 5.015775 0.000000 2.924701 4.871947 5.896173 3.455983 3.925000 2.182882 3.450145 1.093519 2.177984 4.676226 5.020250 2.536507 4.346905 0.000000 6.748585 3.243381 1.016547 2.697528 2.647268 4.097400 4.016372 5.097282 5.040196 2.125950 2.028425 4.592817 4.501426 6.135336 0.000000 7.948754 2.511679 1.019172 3.399570 3.976342 4.550298 5.386469 5.825177 6.147447 2.062507 3.658710 4.636143 6.052412 6.730735 1.753383 0.000000 3.6948521 0.5319343 0.4649932 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= 116 116 116 116 116 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2726 LenP2D= 9711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.73D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -859.560384668026 -858.771516483346 0.788868184680 -859.450506184064 -0.678989700718 -859.767970769958 -0.317464585894 -859.765898052238 0.002072717720 -859.774493273482 -0.008595221244 -859.789744271220 -0.015250997737 -859.789995872457 -0.000251601238 -859.790006507866 -0.000010635408 -859.790010566895 -0.000004059029 -859.790012938591 -0.000002371697 -859.790013003558 -0.000000064967 -859.790012968592 0.000000034966 -859.790013187568 -0.000000218976 -859.790013211428 -0.000000023860 -859.790013211871 -0.000000000442 -859.790013211950 -0.000000000079 -859.790013211943 0.000000000006 -859.790013211954 -0.000000000011 -859.790013212 19 8.572125562387e+02 -3.117644928707e+03 8.546732817463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382758. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.69559383e-02 -1.39254210e+00 9.02458125e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.044582103 -0.000787151 -0.000070633 -0.022638499 0.031819321 0.000408221 -0.005735532 -0.004098713 0.000461929 0.000767940 -0.010952229 0.000590143 0.015359345 -0.007108087 0.000040254 0.004830804 0.011085322 0.000050470 0.004103694 -0.013143044 -0.000075590 0.002354634 0.012061333 0.000000587 -0.027708837 0.000352689 0.000093599 -0.014895788 -0.021135448 -0.001604954 -0.005318554 -0.004459127 -0.000005067 -0.007031009 0.001249310 -0.000008219 0.004640900 -0.003506779 -0.000021416 0.004391444 0.003394883 -0.000000911 0.005960676 -0.001458865 0.000165268 -0.003663321 0.006686587 -0.000023681 0.044582103 0.011324843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.801199540868 -859.801301391748 -0.000101850881 -859.801297090006 0.000004301742 -859.801302816438 -0.000005726432 -859.801303021863 -0.000000205424 -859.801303118688 -0.000000096825 -859.801303122634 -0.000000003946 -859.801303122909 -0.000000000276 -859.801303122922 -0.000000000013 -859.801303122935 -0.000000000013 -859.801303123 10 8.565619507166e+02 -3.094640224724e+03 8.435877242751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27381702. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -100.713571 -18.739330 -14.031634 -10.016195 -9.983051 -9.940599 -9.939122 -9.936716 -9.932926 -9.927738 -9.192591 -7.018343 -7.004711 -7.004192 -0.952521 -0.836947 -0.823010 -0.775523 -0.705050 -0.693561 -0.591305 -0.578442 -0.539402 -0.516660 -0.473608 -0.442733 -0.430888 -0.407048 -0.401606 -0.383966 -0.364671 -0.354566 -0.341976 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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 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 N 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22402 0.97462 1.01037 1.08905 0.92823 1.78172 1.80345 1.80231 0.22887 0.22716 0.22786 0.65651 0.93330 0.91205 0.55812 0.96706 0.97660 1.13252 0.85920 0.97283 0.85937 1.25345 1.09076 1.03112 0.40600 0.28377 0.38665 1.15912 0.83129 0.82435 0.73213 0.98663 0.97124 1.18471 0.23282 0.16934 0.54462 1.17437 0.81399 0.75661 0.44288 0.89399 0.92151 0.78862 -0.06060 -0.26590 0.23152 1.17439 0.81405 0.75258 0.54776 0.91750 0.93128 0.76044 0.06587 0.09633 0.24773 1.17441 0.81402 0.75723 0.56569 0.92376 0.95197 0.72739 0.06108 0.15392 0.21314 1.17438 0.81410 0.75347 0.51947 0.91812 0.92700 0.77316 0.03159 0.08191 0.22863 1.17438 0.81409 0.75399 0.52603 0.92286 0.92816 0.76743 0.01005 0.08119 0.23089 1.17453 0.81398 0.75586 0.62980 0.75263 0.95856 0.81415 -0.04312 -0.01069 0.24909 1.17456 0.81406 0.79373 0.22329 0.90698 0.84048 0.73143 0.13230 0.04950 0.17041 0.51823 0.27822 0.50688 0.20628 0.51117 0.23055 0.51072 0.22828 0.49513 0.18847 0.48701 0.17205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H -0.045149 -0.275660 -0.636266 0.303021 -0.307930 -0.342601 -0.221805 -0.209079 -0.094796 0.163263 0.203546 0.286838 0.258274 0.261006 0.316398 0.340942 0.00000 -1.80436211e-01 -1.46053798e+00 9.94064365e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4586 -3.7123 0.0253 3.7406 -69.3145 -56.2020 -68.3288 12.1386 -0.0855 0.0232 -4.6994 8.4131 -3.7137 12.1386 -0.0855 0.0232 -112.8013 -8.0968 0.0033 -21.5821 -37.8326 0.2300 -26.4150 3.3911 0.1152 0.0456 -2262.5735 -366.4609 -72.1758 118.2179 -1.4736 20.6960 -0.0289 -0.7023 -0.1143 -436.4204 -413.7642 -91.7731 0.0079 -0.5691 -9.2646 0 -859.8013031 5.895E-9 7.06E-5 -3.4939034,6.254927,-2.7610236,9.0247873,-0.0635316,0.017213 C01 [X(C7H6Cl1N1O1)] -0.1804362 -1.460538 0.0099406 @ 0.000104876 0.000025210 0.000000641 0.000054464 -0.000151397 0.000001218 0.000110753 0.000032689 0.000001818 0.000020316 0.000035614 0.000007737 -0.000204428 0.000002901 -0.000004323 -0.000108831 -0.000043768 0.000005834 0.000154315 -0.000018809 0.000000218 0.000055854 0.000026651 0.000000442 -0.000130000 -0.000027323 -0.000000741 -0.000015316 0.000248404 -0.000014995 0.000051368 -0.000020499 -0.000004330 0.000030125 0.000027391 -0.000000729 -0.000014717 -0.000016997 -0.000000709 -0.000010098 0.000025416 0.000000624 -0.000074685 -0.000087598 0.000007602 -0.000024000 -0.000057884 -0.000000306 149.534 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000012084 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.534 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30479.inp" -scrdir="/scratch/" chk=000012084-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 000012084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 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 (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| 0.000224 0.000070 0.026308 0.005930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.872366e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.6892514429 120 276 120 40 40 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 6.842808 0.000000 6.953055 2.310938 0.000000 4.636863 2.428483 2.478851 0.000000 4.101381 3.733554 2.957427 1.419404 0.000000 4.101633 2.816124 3.743228 1.418679 2.443757 0.000000 2.788870 4.890263 4.367960 2.461827 1.411467 2.827989 0.000000 2.793962 4.225025 4.937333 2.461978 2.831523 1.408967 2.462934 0.000000 1.820657 5.061532 5.162822 2.816211 2.426532 2.423388 1.408580 1.409198 0.000000 6.144551 1.270376 1.385655 1.510315 2.592611 2.493432 3.875888 3.809106 4.324182 0.000000 4.938535 4.125415 2.685444 2.202150 1.095905 3.451442 2.149708 3.926910 3.406416 2.866555 0.000000 4.979194 2.425670 4.013485 2.158806 3.424414 1.094610 3.922267 2.185564 3.427310 2.635273 4.346200 0.000000 2.914920 5.869035 5.041996 3.456225 2.184689 3.921448 1.093514 3.449688 2.176579 4.772745 2.478974 5.015775 0.000000 2.924701 4.871946 5.896172 3.455982 3.925000 2.182882 3.450144 1.093519 2.177984 4.676226 5.020250 2.536507 4.346905 0.000000 6.748585 3.243381 1.016546 2.697529 2.647268 4.097400 4.016372 5.097282 5.040197 2.125951 2.028425 4.592816 4.501426 6.135335 0.000000 7.948754 2.511680 1.019172 3.399570 3.976342 4.550298 5.386469 5.825177 6.147448 2.062507 3.658710 4.636143 6.052412 6.730734 1.753383 0.000000 C7H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,4,9,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16ClO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;;; 3.6948516 0.5319343 0.4649932 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= 2926 NPrTT= 14762 LenC2= 2726 LenP2D= 9711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.73D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -859.587842901367 -858.789311447372 0.798531453995 -859.456802356448 -0.667490909076 -859.769991102148 -0.313188745700 -859.772647607201 -0.002656505053 -859.800731252783 -0.028083645582 -859.800868557743 -0.000137304960 -859.801231198256 -0.000362640513 -859.801298552872 -0.000067354616 -859.801305574235 -0.000007021363 -859.801306344470 -0.000000770235 -859.801295900952 0.000010443519 -859.801296016865 -0.000000115914 -859.801295946113 0.000000070752 -859.801296110845 -0.000000164732 -859.801296114627 -0.000000003782 -859.801296114736 -0.000000000109 -859.801296114785 -0.000000000048 -859.801296114798 -0.000000000013 -859.801296115 19 8.565619889778e+02 -3.094640309938e+03 8.435877734022e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27381898. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27370800. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 3.16D+02 1.22D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 6.68D+01 1.89D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 5.46D-01 1.87D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 6.73D-04 4.78D-03. 38 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 1.33D-07 5.04D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 1.13D-11 4.94D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 2.02D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.715 1.054 95.020 -0.001 -0.015 36.490 270.674 -8.852 215.328 -0.073 0.018 51.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT375.700S 2017-04-17T02:01:30.000+02:00 -100.71357 -18.73933 -14.03163 -10.01619 -9.98305 -9.94060 -9.93912 -9.93672 -9.93293 -9.92774 -9.19259 -7.01834 -7.00471 -7.00419 -0.95252 -0.83695 -0.82301 -0.77552 -0.70505 -0.69356 -0.59130 -0.57844 -0.53940 -0.51666 -0.47361 -0.44273 -0.43089 -0.40705 -0.40161 -0.38397 -0.36467 -0.35457 -0.34198 -0.32863 -0.29767 -0.27864 -0.25452 -0.23777 -0.23287 -0.21284 -0.08718 -0.06306 -0.02433 0.00169 0.03838 0.08718 0.09297 0.10003 0.13618 0.14627 0.14859 0.16431 0.18885 0.21181 0.21591 0.23675 0.24844 0.27027 0.28898 0.29351 0.31184 0.32172 0.33736 0.34398 0.36433 0.36612 0.37741 0.38398 0.38789 0.39896 0.41206 0.41615 0.42061 0.45469 0.47983 0.49712 0.50824 0.51100 0.52801 0.59829 0.60492 0.62159 0.66456 0.67751 0.68106 0.71748 0.75294 0.77703 0.78237 0.81389 0.84716 0.88004 0.91547 0.94084 0.96386 0.98206 1.02553 1.05499 1.05748 1.10668 1.17904 1.23058 1.29943 1.33050 1.43455 1.68884 5.86441 5.89631 5.89884 8.79180 22.23150 22.46414 22.54123 22.54723 22.62940 22.67517 22.75392 31.44559 41.55324 217.69299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H -0.045149 -0.275656 -0.636271 0.303086 -0.307994 -0.342585 -0.221781 -0.209115 -0.094795 0.163244 0.203550 0.286842 0.258267 0.261013 0.316398 0.340946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O N C C C C C C C -0.045149 -0.275656 0.021073 0.303086 -0.104444 -0.055743 0.036486 0.051897 -0.094795 0.163244 0.00000 2.07672189e-01 1.45692278e+00 1.02853237e-02 1.47715056e+02 1.05397099e+00 9.50198519e+01 -5.85412577e-04 -1.50960494e-02 3.64898271e+01 -35.6692 -6.0014 -4.1295 -0.0033 -0.0030 -0.0016 4.4056 85.9275 173.6485 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 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 -35.5067 85.9228 173.6484 255.3815 297.0191 299.4915 391.5304 443.3377 455.3748 485.7784 496.0695 583.4745 615.9741 624.5618 683.6614 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