Gaussian 09 GINC-KIMIK2077 CBGUSER 000215985 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.53609999999992 0 1 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15021.inp" -scrdir="/scratch/" chk=000215985.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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 3 4 4 4 5 5 6 7 8 9 9 9 10 11 11 12 8 6 6 7 8 9 7 10 12 11 10 13 14 15 16 12 17 18 1.6796 1.2172 1.2239 1.4164 1.3952 1.4644 1.3688 1.379 1.4727 1.4494 1.4076 1.1071 1.1071 1.1072 1.0789 1.3428 1.1017 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 2 2 3 4 4 5 1 1 4 4 4 4 13 13 14 5 5 8 7 7 12 6 6 11 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 10 3 12 12 5 11 11 4 10 10 13 14 15 14 15 15 8 16 16 12 17 17 11 18 18 106.3408 127.1481 126.511 107.0559 125.0702 116.9882 117.9416 109.9137 123.9898 126.0965 124.0054 128.812 107.1826 110.8652 111.6086 110.8608 107.351 108.6348 107.3643 109.5069 122.6771 127.816 122.2693 116.9337 120.7969 120.8989 114.5753 124.5258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 7 7 2 2 3 3 4 4 5 5 1 1 4 4 7 7 17 17 4 4 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 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 10 10 12 12 12 12 11 11 11 11 10 10 10 10 12 12 12 12 5 11 5 11 1 10 1 10 13 14 15 13 14 15 4 11 8 16 11 18 11 18 12 17 12 17 5 16 5 16 6 18 6 18 0.007 -179.9885 179.9849 -0.0105 179.9932 -0.0062 0.015 -179.9843 59.9757 179.5967 -60.7684 -120.0507 -0.4296 119.2053 -0.0049 179.9905 0.0009 -179.9982 179.9415 -0.0536 -0.0607 179.9442 -179.9614 0.0432 0.0439 -179.9515 -179.9959 0.0032 0.0034 -179.9975 -179.9957 -0.001 -0.0004 179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3527 LenP2D= 12174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.87D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00730 0.00839 0.01265 0.01435 0.01596 0.01671 0.01874 0.01907 0.01976 0.01983 0.02124 0.02844 0.07441 0.07566 0.09720 0.11825 0.15111 0.16000 0.16002 0.16050 0.16520 0.21219 0.22442 0.23527 0.24352 0.24628 0.25001 0.25368 0.25763 0.25935 0.30170 0.32619 0.32903 0.33034 0.33455 0.33575 0.33938 0.36389 0.36909 0.38355 0.39990 0.42607 0.44422 0.48302 0.51100 0.57056 0.76272 0.94069 RFO step: Lambda=-1.06954491D-06. 1 2 0.00074947 0.00000051 0.00000053 0.00000003 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 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 3.36567 2.45078 2.45502 2.66646 2.63297 2.78110 2.58552 2.61401 2.74657 2.71843 2.65358 2.08396 2.07931 2.08403 2.05260 2.58149 2.07289 2.06041 1.84701 2.21307 2.22311 1.85829 2.16553 2.03181 2.08585 1.93147 2.14682 2.20490 2.13703 2.26710 1.87906 1.92731 1.90584 1.92753 1.89570 1.91102 1.89585 1.90895 2.13784 2.23639 2.15266 2.08519 2.04534 2.09626 1.99564 2.19129 0.00025 -3.14125 3.14125 -0.00025 3.14155 -0.00025 0.00056 -3.14124 1.05381 3.13712 -1.06245 -2.08851 -0.00520 2.07842 -0.00015 3.14135 -0.00002 3.14159 -3.14159 0.00004 -0.00002 -3.14158 3.14159 0.00014 0.00011 -3.14134 3.14154 -0.00007 0.00017 -3.14143 -3.14155 0.00000 -0.00010 3.14145 -0.00028 0.00038 0.00002 -0.00005 -0.00006 -0.00013 -0.00003 -0.00010 -0.00013 0.00001 0.00009 -0.00004 0.00000 -0.00004 0.00011 0.00006 -0.00006 -0.00002 0.00005 -0.00007 0.00003 -0.00006 0.00017 0.00003 -0.00020 0.00004 -0.00009 0.00005 0.00012 -0.00001 -0.00011 0.00001 -0.00009 0.00001 0.00003 0.00001 0.00003 0.00009 -0.00003 -0.00005 -0.00008 -0.00001 0.00009 -0.00006 0.00026 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00004 -0.00007 0.00005 -0.00011 -0.00002 0.00011 -0.00005 -0.00050 -0.00008 0.00007 0.00005 -0.00006 0.00005 -0.00001 0.00004 0.00001 0.00002 -0.00004 -0.00011 0.00014 0.00008 -0.00026 0.00006 0.00020 -0.00005 0.00010 -0.00005 0.00002 -0.00015 0.00014 0.00011 -0.00007 0.00010 -0.00003 -0.00008 -0.00004 -0.00013 -0.00002 0.00014 -0.00006 -0.00013 0.00019 0.00045 0.00020 -0.00065 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00009 0.00007 0.00004 0.00009 0.00007 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00010 0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00078 0.00049 0.00005 -0.00006 -0.00017 -0.00036 -0.00006 -0.00019 -0.00075 0.00000 0.00019 -0.00014 0.00007 -0.00014 0.00025 0.00010 -0.00016 -0.00002 0.00023 -0.00029 0.00006 -0.00030 0.00066 0.00021 -0.00086 0.00008 -0.00027 0.00019 0.00049 -0.00005 -0.00043 0.00000 -0.00041 0.00002 0.00012 0.00017 0.00010 0.00042 -0.00015 -0.00027 -0.00042 -0.00013 0.00055 -0.00036 0.00166 -0.00130 -0.00035 -0.00019 -0.00014 0.00001 0.00015 0.00037 -0.00006 0.00016 0.00041 0.00030 0.00019 0.00066 0.00055 0.00043 0.00018 0.00002 0.00006 -0.00004 0.00021 0.00019 -0.00023 -0.00024 -0.00011 -0.00012 0.00007 0.00006 -0.00003 0.00008 -0.00027 -0.00017 0.00000 0.00001 0.00000 0.00002 -0.00118 0.00052 -0.00002 -0.00002 -0.00028 -0.00038 0.00005 -0.00024 -0.00125 -0.00008 0.00026 -0.00008 0.00001 -0.00008 0.00024 0.00014 -0.00015 -0.00001 0.00019 -0.00040 0.00021 -0.00022 0.00040 0.00027 -0.00066 0.00003 -0.00017 0.00014 0.00050 -0.00020 -0.00030 0.00011 -0.00048 0.00012 0.00009 0.00009 0.00007 0.00030 -0.00017 -0.00012 -0.00048 -0.00026 0.00074 0.00009 0.00186 -0.00195 -0.00033 -0.00019 -0.00013 0.00001 0.00014 0.00035 -0.00007 0.00015 0.00050 0.00037 0.00023 0.00074 0.00062 0.00047 0.00017 0.00003 0.00006 -0.00004 0.00010 0.00010 -0.00017 -0.00017 -0.00010 -0.00011 0.00005 0.00005 -0.00002 0.00007 -0.00026 -0.00016 0.00001 0.00001 0.00002 0.00002 3.36449 2.45130 2.45500 2.66644 2.63269 2.78072 2.58557 2.61377 2.74531 2.71835 2.65383 2.08388 2.07932 2.08394 2.05284 2.58163 2.07274 2.06040 1.84720 2.21267 2.22332 1.85807 2.16592 2.03208 2.08518 1.93150 2.14664 2.20504 2.13753 2.26690 1.87876 1.92742 1.90536 1.92765 1.89579 1.91111 1.89592 1.90925 2.13767 2.23627 2.15218 2.08493 2.04608 2.09636 1.99750 2.18933 -0.00008 -3.14144 3.14112 -0.00024 -3.14150 0.00010 0.00049 -3.14110 1.05431 3.13749 -1.06222 -2.08777 -0.00458 2.07890 0.00002 3.14137 0.00004 3.14155 -3.14149 0.00013 -0.00020 3.14143 3.14149 0.00003 0.00017 -3.14129 3.14151 0.00001 -0.00009 3.14159 -3.14154 0.00001 -0.00008 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000084 0.004422 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150659e-06 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 3 4 4 4 5 5 6 7 8 9 9 9 10 11 11 12 8 6 6 7 8 9 7 10 12 11 10 13 14 15 16 12 17 18 1.781 1.2969 1.2991 1.411 1.3933 1.4717 1.3682 1.3833 1.4534 1.4385 1.4042 1.1028 1.1003 1.1028 1.0862 1.3661 1.0969 1.0903 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 8 7 2 2 3 4 4 5 1 1 4 4 4 4 13 13 14 5 5 8 7 7 12 6 6 11 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 10 3 12 12 5 11 11 4 10 10 13 14 15 14 15 15 8 16 16 12 17 17 11 18 18 105.8258 126.7993 127.3749 106.4719 124.0756 116.4142 119.5103 110.6653 123.0035 126.3313 122.4426 129.8953 107.6621 110.4267 109.1968 110.4391 108.6159 109.4936 108.6244 109.3749 122.4892 128.1359 123.3383 119.4724 117.1893 120.1069 114.3416 125.5515 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 7 7 2 2 3 3 4 4 5 5 1 1 4 4 7 7 17 4 4 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 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 10 10 12 12 12 12 11 11 11 11 10 10 10 10 12 12 12 5 11 5 11 1 10 1 10 13 14 15 13 14 15 4 11 8 16 11 18 11 18 12 17 12 17 5 16 5 16 6 18 6 0.0143 -179.9801 179.9801 -0.0143 -180.0026 -0.0143 0.0319 -179.9799 60.3787 179.7435 -60.8738 -119.6627 -0.2979 119.0848 -0.0084 179.9858 -0.0009 179.9997 -179.9998 0.0022 -0.0013 180.0007 180.0 0.0082 0.0064 -179.9854 179.9969 -0.0037 0.0098 180.0092 -179.9976 0.0002 -0.0056 -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 0 181.53609999999992 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.621149 0.000000 7.834056 2.165935 0.000000 2.718250 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97468 1.00884 1.10022 0.89951 1.78454 1.80147 1.80283 0.22783 0.22657 0.22709 0.70274 0.91662 0.92711 0.54118 0.88239 0.93907 1.13260 0.85893 0.98238 0.91254 1.14203 1.16717 1.03951 0.28963 0.30893 0.35482 1.13259 0.85896 0.97939 0.90982 1.36549 0.92698 1.06151 0.44080 0.17589 0.36431 1.15923 0.83100 0.83158 0.69457 0.97516 0.97995 1.12035 0.06006 0.07149 0.40761 1.15984 0.83024 0.89315 0.76505 0.99087 1.04820 0.86019 0.05973 0.18918 0.29122 1.15950 0.83062 0.90672 0.53086 1.02503 0.97359 0.98709 0.15969 0.02336 0.29440 1.17434 0.81422 0.77163 0.27678 0.87201 0.82417 0.87535 -0.10130 0.03210 0.21474 1.17428 0.81417 0.76403 0.45915 0.79386 0.90432 0.91164 -0.08023 0.10144 0.25488 1.17420 0.81444 0.73217 0.72090 0.98187 0.75169 0.96956 0.21931 0.06790 0.21016 1.17434 0.81422 0.76263 0.46266 0.85552 0.93131 0.82546 0.09606 0.13381 0.22695 1.17437 0.81405 0.76167 0.50657 0.91391 0.97025 0.74522 0.01724 0.08123 0.22410 1.17440 0.81409 0.76687 0.51177 0.79855 0.96572 0.82107 0.00865 0.13021 0.21388 0.50676 0.23389 0.50308 0.24566 0.50674 0.23371 0.51387 0.20791 0.50424 0.21293 0.49915 0.19717 6.3212 2.7975 -0.0003 6.9126 -94.7499 -72.3793 -75.8746 3.5457 -0.0148 -0.0045 -13.7487 8.6220 5.1267 3.5457 -0.0148 -0.0045 39.6850 4.4617 -0.1920 -1.2663 -6.5349 0.0482 -35.0636 0.3248 -0.0333 -0.0346 -4074.4832 -545.4790 -80.9888 -85.0706 -1.0539 -59.4610 0.2843 -0.9359 0.2662 -698.9683 -609.8330 -109.9942 0.1176 -0.2864 -20.7205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.763111 0.000000 7.885010 2.292966 0.000000 2.788522 6.071479 5.099365 0.000000 4.021063 5.206633 5.169256 2.285956 0.000000 7.699091 1.296895 1.299139 4.946586 4.451208 0.000000 3.956697 4.807835 4.216909 1.411028 1.368200 3.791406 0.000000 1.781037 7.033973 6.350371 1.393308 2.274650 6.025149 2.237100 0.000000 3.259223 6.573064 5.107032 1.471696 3.707810 5.324408 2.577735 2.568393 0.000000 2.889993 6.579683 6.370069 2.258392 1.383273 5.767840 2.204244 1.404212 3.694131 0.000000 5.260161 3.586832 2.779060 2.504318 2.504691 2.443450 1.438532 3.621471 3.076276 3.606007 0.000000 6.425019 2.339107 2.379153 3.762019 3.000145 1.453421 2.468908 4.696356 4.442336 4.330910 1.366065 0.000000 3.998823 6.372959 4.767024 2.124827 4.122395 5.111510 2.913775 3.275556 1.102787 4.279386 3.089784 4.395482 0.000000 2.700047 7.666564 6.191846 2.107492 4.375400 6.423023 3.446753 2.680144 1.100322 4.021695 4.140686 5.503350 1.789287 0.000000 3.992976 6.380454 4.775641 2.125007 4.123836 5.119306 2.917000 3.272654 1.102821 4.278048 3.096368 4.402105 1.801119 1.789410 0.000000 3.257800 7.307956 7.322517 3.316550 2.169645 6.616220 3.241831 2.243966 4.717262 1.086190 4.596551 5.163196 5.312085 4.923836 5.310058 0.000000 5.520700 3.895585 2.393188 2.756273 3.465485 2.611572 2.196667 4.082063 2.757252 4.387045 1.096924 2.106840 2.582943 3.855946 2.591324 5.437525 0.000000 6.653922 2.485449 3.313148 4.212773 2.813007 2.146527 2.808298 4.875229 5.151490 4.195601 2.187913 1.090320 5.194332 6.151676 5.199885 4.845585 3.118681 0.000000 2.5507038 0.3174897 0.2828624 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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3521 LenP2D= 12135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.96D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1005.81489667279 -1005.73537030533 0.079526367457 -1006.04291900860 -0.307548703271 -1006.05402249430 -0.011103485699 -1006.10293539058 -0.048912896279 -1006.10523578527 -0.002300394696 -1006.10743179083 -0.002196005555 -1006.10770876564 -0.000276974812 -1006.10773013637 -0.000021370728 -1006.10773302045 -0.000002884076 -1006.10773727331 -0.000004252862 -1006.10773706453 0.000000208782 -1006.10773728026 -0.000000215736 -1006.10773743819 -0.000000157928 -1006.10773744487 -0.000000006681 -1006.10773744739 -0.000000002521 -1006.10773744768 -0.000000000284 -1006.10773744769 -0.000000000015 -1006.10773744768 0.000000000013 -1006.10773745 19 1.003163295251e+03 -3.839995876240e+03 1.095147385278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48695793e+00 1.10060899e+00 -1.28671486e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.049145670 0.019325735 0.000001510 -0.073183458 -0.072656740 0.000022961 -0.012127556 0.097155133 -0.000126890 -0.000844722 -0.001584939 0.000049874 -0.005818991 0.000462130 -0.000002337 0.079731471 -0.019438377 0.000093140 0.004060133 -0.003331710 0.000004921 -0.045322341 -0.021896690 0.000005051 -0.002934386 0.010272304 -0.000057502 -0.003933449 0.009698398 -0.000017325 0.025654632 0.015554982 -0.000010031 -0.011001273 -0.021869307 0.000034805 0.000624069 -0.001697892 -0.001464514 -0.002167811 -0.005451756 -0.000011732 0.000592255 -0.001648211 0.001481035 0.002839781 -0.004869277 0.000008331 -0.004092261 -0.004107966 0.000008744 -0.001221764 0.006084184 -0.000020041 0.097155133 0.025171756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.12702882044 -1006.12705950526 -0.000030684823 -1006.12705114322 0.000008362042 -1006.12706149335 -0.000010350136 -1006.12706208268 -0.000000589332 -1006.12706225697 -0.000000174290 -1006.12706227485 -0.000000017879 -1006.12706227589 -0.000000001035 -1006.12706227593 -0.000000000043 -1006.12706227594 -0.000000000004 -1006.12706227594 0.000000000000 -1006.12706228 11 1.002546497393e+03 -3.821328575389e+03 1.086241790386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.757955 -18.793039 -18.791144 -14.203686 -14.111261 -14.029258 -10.025064 -10.003092 -9.979258 -9.971335 -9.963687 -9.961508 -9.236705 -7.062960 -7.048223 -7.048204 -1.098998 -0.987948 -0.943445 -0.863761 -0.830738 -0.786376 -0.724237 -0.702982 -0.649473 -0.593969 -0.549205 -0.523113 -0.512359 -0.477291 -0.469207 -0.460291 -0.459044 -0.441661 -0.433229 -0.413563 -0.402726 -0.401149 -0.380139 -0.348158 -0.323501 -0.299648 -0.282164 -0.259898 -0.254016 -0.250291 -0.230929 -0.226888 -0.145205 -0.073351 -0.051449 -0.030499 0.020186 0.044466 0.056702 0.066873 0.094416 0.104605 0.114515 0.128217 0.129096 0.140251 0.146725 0.167883 0.180812 0.188856 0.210592 0.214531 0.252355 0.256397 0.270352 0.277797 0.289988 0.307873 0.313978 0.327352 0.341594 0.346793 0.359126 0.362748 0.376114 0.378540 0.411533 0.430047 0.440426 0.449122 0.498299 0.503832 0.511814 0.528339 0.548287 0.571663 0.575774 0.590420 0.617292 0.629020 0.640185 0.666830 0.681147 0.681951 0.722379 0.748631 0.771472 0.783766 0.808042 0.816416 0.848086 0.877206 0.902494 0.927147 0.981031 1.022137 1.026910 1.056208 1.091320 1.142410 1.165207 1.245677 1.271912 1.344870 1.377066 1.513786 1.542995 1.726878 5.830672 5.853129 5.857784 8.830495 22.276935 22.370391 22.499317 22.534506 22.588432 22.669179 31.292217 31.418577 31.531777 41.452255 41.546137 217.744053 137.016831 29.117244 29.117298 22.047680 22.045355 22.046703 15.956529 15.955345 15.957171 15.954637 15.953955 15.954809 21.398553 20.478789 20.498647 20.498239 2.484653 1.809849 2.811980 2.071785 2.642607 1.842304 2.049063 1.720869 2.034626 1.664344 1.871114 2.008480 1.353915 2.187983 1.133975 1.684090 1.784171 1.818869 1.963572 1.911649 1.313062 1.145342 1.466705 1.804354 2.402364 1.585874 1.663714 2.459744 1.991603 2.377721 2.567243 1.647839 2.225284 2.203896 2.946663 1.797562 1.914971 1.743593 1.549518 2.102318 1.918615 1.820245 1.580312 1.303498 0.959830 1.727906 1.931415 2.227865 1.342779 1.718002 1.756013 2.064365 2.239986 1.304877 1.989894 1.313467 2.192435 1.711192 1.648916 1.742537 1.562201 2.038149 2.440770 1.441416 1.455577 2.260687 2.439733 2.410711 1.721563 2.663229 2.076827 2.914573 2.356995 3.046947 2.639526 2.519965 2.181160 2.299055 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97514 1.00905 1.10067 0.91364 1.78348 1.80061 1.80299 0.22847 0.22703 0.22739 0.68167 0.90075 0.92543 0.59182 0.89566 0.95728 1.13278 0.85882 0.99198 0.93817 1.10298 1.14250 1.03319 0.30761 0.33203 0.37410 1.13276 0.85885 0.98844 0.93621 1.35806 0.86901 1.06049 0.46270 0.19279 0.38428 1.15923 0.83099 0.83271 0.69406 0.97538 0.98342 1.11599 0.05766 0.07648 0.40668 1.15986 0.83021 0.89610 0.77092 0.98291 1.04682 0.86180 0.05640 0.19056 0.29076 1.15967 0.83057 0.90102 0.60504 0.99853 0.94846 0.96698 0.14494 0.02816 0.31638 1.17433 0.81421 0.77267 0.26957 0.87737 0.82854 0.87353 -0.10204 0.02872 0.21145 1.17442 0.81413 0.75906 0.51114 0.75748 0.89009 0.89893 -0.08872 0.08112 0.25163 1.17421 0.81441 0.73500 0.71848 0.98803 0.74133 0.97326 0.21349 0.06472 0.20613 1.17436 0.81422 0.76411 0.47006 0.85454 0.93180 0.82105 0.09270 0.12568 0.22435 1.17437 0.81406 0.76241 0.51790 0.91339 0.97230 0.73725 0.01786 0.08412 0.22498 1.17441 0.81413 0.76920 0.49701 0.79939 0.96451 0.81536 -0.00549 0.12718 0.21114 0.50801 0.23089 0.50566 0.24116 0.50799 0.23076 0.50981 0.21244 0.50471 0.20819 0.50269 0.18729 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N N C C C C C C H H H H H H 0.011074 -0.214153 -0.243595 -0.132615 -0.086339 0.100253 0.251654 -0.049274 -0.629052 -0.272871 -0.218625 -0.166838 0.261098 0.253175 0.261249 0.277750 0.287094 0.310015 0.00000 2.60011002e+00 9.87884956e-01 8.02318304e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6088 2.5110 0.0002 7.0698 -98.1054 -72.3196 -76.1760 3.6887 -0.0172 -0.0010 -15.9051 9.8807 6.0243 3.6887 -0.0172 -0.0010 41.5571 -0.3236 -0.1827 -2.0335 -10.4681 0.0538 -35.5898 -0.8127 -0.0351 -0.0521 -4202.3067 -559.0204 -81.2853 -84.6939 -1.2332 -64.5797 0.3125 -1.0486 0.3127 -709.8301 -626.2050 -112.0182 0.1332 -0.3318 -22.6894 0 -1006.1270623 3.722E-9 1.345E-4 -11.8250294,7.3460893,4.4789401,2.7424501,-0.0127683,-0.0007066 C01 [X(C6H6Cl1N3O2)] 2.60011 0.987885 0.0000802 @ -0.000245913 -0.000140365 0.000000084 -0.000250638 -0.000288422 -0.000000379 0.000144953 0.000040625 -0.000000568 0.000021166 -0.000006401 -0.000015067 0.000073321 -0.000049739 -0.000003036 0.000234972 0.000235076 0.000001883 0.000051755 -0.000068611 0.000007518 0.000369800 0.000304882 0.000017598 -0.000149891 -0.000046337 -0.000001088 -0.000279552 0.000095391 -0.000005939 -0.000003150 0.000187201 -0.000000737 -0.000383319 -0.000064640 -0.000001369 0.000028345 -0.000018966 -0.000027665 0.000025131 -0.000053226 -0.000003970 0.000023598 -0.000017237 0.000031686 0.000065375 -0.000087720 -0.000000519 0.000059000 -0.000053489 0.000000933 0.000215046 0.000031978 0.000000636 181.53609999999992 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000215985 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 0 1 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14143.inp" -scrdir="/scratch/" chk=000215985-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 000215985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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| 0.000389 0.000129 0.008386 0.002479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.4132089307 140 324 140 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.763111 0.000000 7.885010 2.292966 0.000000 2.788522 6.071479 5.099365 0.000000 4.021063 5.206632 5.169255 2.285955 0.000000 7.699091 1.296895 1.299140 4.946585 4.451207 0.000000 3.956697 4.807835 4.216909 1.411028 1.368199 3.791406 0.000000 1.781037 7.033973 6.350371 1.393308 2.274650 6.025148 2.237100 0.000000 3.259223 6.573064 5.107032 1.471696 3.707809 5.324408 2.577736 2.568393 0.000000 2.889993 6.579683 6.370069 2.258392 1.383274 5.767840 2.204244 1.404212 3.694131 0.000000 5.260161 3.586833 2.779061 2.504318 2.504691 2.443450 1.438532 3.621470 3.076276 3.606007 0.000000 6.425019 2.339107 2.379154 3.762019 3.000145 1.453421 2.468908 4.696355 4.442337 4.330910 1.366066 0.000000 3.998824 6.372959 4.767023 2.124827 4.122394 5.111509 2.913776 3.275556 1.102787 4.279386 3.089784 4.395482 0.000000 2.700047 7.666564 6.191846 2.107492 4.375400 6.423023 3.446754 2.680144 1.100322 4.021696 4.140686 5.503351 1.789287 0.000000 3.992976 6.380454 4.775640 2.125007 4.123835 5.119305 2.917000 3.272654 1.102821 4.278048 3.096368 4.402105 1.801120 1.789411 0.000000 3.257800 7.307956 7.322517 3.316550 2.169645 6.616220 3.241831 2.243965 4.717262 1.086190 4.596551 5.163196 5.312085 4.923836 5.310057 0.000000 5.520700 3.895585 2.393188 2.756272 3.465485 2.611572 2.196666 4.082063 2.757252 4.387046 1.096924 2.106840 2.582942 3.855946 2.591323 5.437525 0.000000 6.653922 2.485449 3.313149 4.212773 2.813007 2.146527 2.808297 4.875228 5.151491 4.195601 2.187914 1.090320 5.194332 6.151677 5.199885 4.845585 3.118682 0.000000 C6H6ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:9,11,12,10,8,7,1,5,4,6,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18ClO1O1NN2NC3C3CC3C3C3HHHHHH/rB:;;;;s2s3;s4s5;s1s4;s4;s5s8;s7;s6s11;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 2.5507038 0.3174897 0.2828624 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= 3916 NPrTT= 19970 LenC2= 3521 LenP2D= 12135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.96D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1005.82396331310 -1005.50804208013 0.315921232962 -1005.96927417618 -0.461232096047 -1005.98519624047 -0.015922064293 -1006.04550125091 -0.060305010440 -1006.09349017035 -0.047988919437 -1006.12357996598 -0.030089795629 -1006.12675359447 -0.003173628492 -1006.12697620482 -0.000222610350 -1006.12701067607 -0.000034471248 -1006.12701300966 -0.000002333588 -1006.12705639675 -0.000043387097 -1006.12705629859 0.000000098169 -1006.12705642011 -0.000000121522 -1006.12705655903 -0.000000138920 -1006.12705657170 -0.000000012672 -1006.12705657962 -0.000000007921 -1006.12705657990 -0.000000000275 -1006.12705657993 -0.000000000037 -1006.12705657993 0.000000000003 -1006.12705658 20 1.002546468960e+03 -3.821328413625e+03 1.086241679154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120487. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 1.38D+03 3.48D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 3.99D+02 4.83D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 2.23D+00 3.99D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 3.58D-03 7.17D-03. 49 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 9.49D-07 1.17D-04. 14 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 1.80D-10 2.32D-06. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 4.87D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.889 -0.050 102.849 -0.006 0.007 43.943 582.240 -17.105 251.623 -0.014 0.009 64.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.600S 2017-11-23T03:59:40.000+01:00 -100.75796 -18.79304 -18.79114 -14.20368 -14.11126 -14.02926 -10.02507 -10.00309 -9.97926 -9.97134 -9.96369 -9.96151 -9.23671 -7.06296 -7.04822 -7.04821 -1.09900 -0.98795 -0.94345 -0.86376 -0.83074 -0.78638 -0.72424 -0.70298 -0.64948 -0.59397 -0.54921 -0.52311 -0.51236 -0.47729 -0.46921 -0.46029 -0.45905 -0.44166 -0.43323 -0.41357 -0.40273 -0.40115 -0.38014 -0.34816 -0.32350 -0.29965 -0.28217 -0.25990 -0.25402 -0.25029 -0.23093 -0.22689 -0.14521 -0.07335 -0.05145 -0.03050 0.02018 0.04446 0.05670 0.06687 0.09441 0.10461 0.11451 0.12823 0.12909 0.14025 0.14673 0.16788 0.18080 0.18885 0.21059 0.21454 0.25235 0.25640 0.27034 0.27779 0.28999 0.30790 0.31398 0.32736 0.34158 0.34680 0.35913 0.36275 0.37614 0.37855 0.41153 0.43004 0.44042 0.44912 0.49830 0.50383 0.51182 0.52835 0.54829 0.57166 0.57577 0.59043 0.61729 0.62903 0.64018 0.66681 0.68115 0.68195 0.72237 0.74864 0.77148 0.78376 0.80802 0.81641 0.84809 0.87721 0.90249 0.92716 0.98102 1.02213 1.02692 1.05621 1.09133 1.14241 1.16521 1.24568 1.27191 1.34487 1.37706 1.51378 1.54299 1.72689 5.83066 5.85315 5.85780 8.83048 22.27693 22.37039 22.49931 22.53451 22.58843 22.66918 31.29222 31.41857 31.53177 41.45226 41.54614 217.74405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N N C C C C C C H H H H H H 0.010939 -0.214154 -0.243596 -0.132617 -0.086331 0.100257 0.251638 -0.049123 -0.629055 -0.272872 -0.218709 -0.166791 0.261104 0.253174 0.261255 0.277749 0.287124 0.310009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N C C C C C C 0.010939 -0.214154 -0.243596 -0.132617 -0.086331 0.100257 0.251638 -0.049123 0.146478 0.004877 0.068415 0.143219 0.00000 -2.64462323e+00 8.61437696e-01 -3.66929731e-06 2.38888699e+02 -4.95781487e-02 1.02849405e+02 -6.13847891e-03 7.47915633e-03 4.39433500e+01 -13.3546 -1.4245 0.0019 0.0022 0.0026 5.7663 47.7859 60.9755 76.1659 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 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 47.7539 60.8181 76.1654 97.3955 152.9337 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