Gaussian 09 GINC-KIMIK2063 CBGUSER 000229306 EM64L-G09RevD.01 5-Jan-2018 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 231.57159999999988 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25ClO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5970.inp" -scrdir="/scratch/" chk=000229306.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 000229306 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 12 13 16 25 16 6 7 19 13 22 8 9 10 17 11 18 12 20 12 21 14 15 23 16 24 1.7238 1.2143 1.3748 0.9975 1.2079 1.4121 1.4515 1.0424 1.4049 1.0215 1.4106 1.4064 1.3937 1.0897 1.3963 1.0875 1.3985 1.0911 1.3964 1.0909 1.4967 1.3326 1.0999 1.482 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 6 6 7 5 5 13 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 6 13 13 15 14 14 16 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 7 19 19 13 22 22 8 9 9 10 17 17 11 18 18 12 20 20 12 21 21 10 11 11 6 14 14 15 23 23 16 24 24 4 15 15 112.5797 115.4106 109.3438 111.2686 122.6004 113.2942 124.0845 117.6934 121.6144 120.347 119.8389 120.5983 119.5625 119.7514 120.8384 119.4093 119.0539 120.4882 120.4568 119.1701 120.3821 120.4477 119.0456 119.1207 121.8335 121.4991 124.5894 113.8357 122.6381 114.2617 123.0456 120.7019 124.1107 115.1796 120.4296 109.261 130.3068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 25 25 7 7 19 19 6 6 19 19 5 5 22 22 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 20 20 9 9 21 21 2 2 6 6 13 13 23 23 14 14 24 24 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 15 13 22 13 22 8 9 8 9 2 14 2 14 10 17 10 17 11 18 11 18 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 15 23 15 23 16 24 16 24 3 4 3 4 1.1127 -179.4139 -84.32 94.0787 42.007 -139.5943 151.7248 -35.0014 26.3842 -160.342 -1.9451 -178.9176 179.8309 2.8583 172.4903 -7.3168 -0.8727 179.3203 -172.6277 7.0121 0.4701 -179.8901 0.7015 -179.682 -179.4895 0.1271 0.0904 179.99 -179.5546 0.345 179.7246 -0.1415 0.108 -179.7581 179.8759 -0.2581 -0.0236 179.8424 103.4684 -73.9202 -79.6673 102.9441 -177.7371 1.1957 -0.5775 178.3553 176.7889 -3.8065 -2.2347 177.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 5946 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.56D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00726 0.00989 0.01007 0.01286 0.01471 0.01631 0.01753 0.01951 0.01999 0.02025 0.02058 0.02065 0.02086 0.02114 0.02123 0.02135 0.02138 0.02146 0.02959 0.04598 0.05923 0.13718 0.14520 0.15434 0.15995 0.15999 0.16001 0.16018 0.16120 0.16184 0.20303 0.21941 0.22007 0.22392 0.22479 0.22711 0.23506 0.24592 0.24999 0.25015 0.25092 0.25644 0.26146 0.29431 0.33009 0.33721 0.34102 0.34581 0.34695 0.34753 0.34859 0.35109 0.36401 0.40665 0.41275 0.41706 0.41939 0.44120 0.44644 0.44852 0.45946 0.46162 0.47731 0.48636 0.51792 0.59564 0.90523 1.00100 RFO step: Lambda=-2.01336917D-07. 1 2 3 0.00178725 0.00000196 0.00000000 0.00000246 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.45060 2.39127 2.65143 1.88118 2.36709 2.64968 2.69055 1.93788 2.64734 1.93255 2.68522 2.67962 2.66247 2.07185 2.66768 2.06703 2.66314 2.06703 2.65838 2.06713 2.82734 2.57460 2.07342 2.80629 2.07011 1.91144 2.08526 1.97513 2.02577 2.11513 2.03502 2.10903 2.06687 2.12977 2.08521 2.10181 2.09680 2.08457 2.09794 2.09753 2.08761 2.08024 2.10034 2.10261 2.08409 2.09853 2.10056 2.08252 2.08358 2.11707 2.13442 2.12816 2.02046 2.17980 2.01242 2.08790 2.10650 2.14894 2.02725 2.14267 1.92263 2.21787 0.00640 -3.14105 -1.61854 1.75488 0.86457 -2.04520 2.90972 -0.28775 0.44491 -2.75256 -0.01585 -3.13948 2.88413 -0.23950 3.08939 -0.05397 0.00221 -3.14115 -3.08627 0.07038 -0.00112 -3.12765 -0.00420 3.13578 3.13914 -0.00406 0.00207 -3.13502 3.12869 -0.00841 -3.13894 0.00522 0.00427 -3.13476 3.14000 -0.00416 -0.00610 3.13293 2.56047 -0.49635 -0.59902 2.62736 -3.08875 0.01807 -0.03534 3.07148 3.13646 -0.01131 0.02730 -3.12047 0.00005 -0.00001 -0.00011 -0.00002 -0.00009 0.00005 0.00011 0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00006 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00006 -0.00008 0.00001 0.00006 -0.00003 -0.00003 0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00013 0.00015 0.00004 -0.00001 -0.00001 0.00038 0.00041 0.00012 -0.00016 -0.00003 -0.00008 -0.00007 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00011 0.00005 -0.00003 -0.00006 -0.00001 -0.00010 -0.00067 -0.00068 -0.00064 -0.00015 -0.00043 0.00043 -0.00008 -0.00002 0.00007 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00005 0.00020 0.00020 -0.00016 -0.00003 -0.00006 0.00016 -0.00010 -0.00002 -0.00007 0.00005 -0.00002 0.00002 0.00036 0.00100 -0.00280 -0.00216 -0.00143 -0.00194 0.00183 0.00132 0.00064 0.00009 -0.00014 -0.00070 -0.00042 -0.00044 0.00008 0.00006 0.00042 0.00041 -0.00010 -0.00011 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00005 0.00005 0.00006 -0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00014 -0.00035 0.00041 0.00021 -0.00017 -0.00019 0.00004 0.00002 -0.00009 -0.00006 -0.00008 -0.00004 0.00028 0.00006 -0.00015 0.00000 -0.00002 0.00022 0.00025 0.00007 0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00003 0.00007 -0.00003 -0.00007 -0.00003 -0.00009 -0.00003 -0.00011 -0.00001 -0.00002 -0.00002 -0.00001 0.00019 0.00008 -0.00011 -0.00026 -0.00014 -0.00017 0.00002 -0.00011 0.00005 0.00007 -0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00002 -0.00014 0.00007 0.00008 -0.00012 0.00007 0.00005 -0.00010 -0.00012 0.00022 -0.00029 0.00000 0.00029 -0.00023 0.00000 0.00021 0.00017 -0.00024 0.00007 -0.00009 0.00009 0.00000 -0.00011 0.00010 -0.00259 -0.00118 -0.00311 -0.00169 0.00053 0.00079 0.00100 0.00127 0.00028 0.00006 -0.00122 -0.00144 0.00015 0.00020 -0.00011 -0.00006 -0.00012 -0.00003 0.00014 0.00024 -0.00002 0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00015 -0.00011 0.00005 0.00011 0.00001 0.00008 -0.00002 -0.00008 -0.00005 -0.00012 0.00063 0.00082 0.00085 0.00104 0.00000 0.00003 -0.00021 -0.00018 0.00006 0.00027 0.00004 0.00025 0.00015 0.00020 -0.00011 -0.00001 -0.00004 0.00060 0.00065 0.00019 -0.00015 -0.00003 -0.00007 -0.00013 0.00006 -0.00003 0.00006 -0.00002 -0.00006 -0.00004 -0.00005 -0.00004 -0.00023 0.00005 -0.00005 -0.00007 -0.00001 0.00009 -0.00059 -0.00079 -0.00091 -0.00029 -0.00060 0.00045 -0.00019 0.00003 0.00015 -0.00004 0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00015 0.00006 0.00009 -0.00013 0.00007 0.00006 -0.00010 -0.00013 0.00022 -0.00043 -0.00005 0.00049 -0.00002 -0.00016 0.00018 0.00011 -0.00008 -0.00003 -0.00010 0.00004 0.00006 -0.00012 0.00012 -0.00224 -0.00018 -0.00591 -0.00385 -0.00091 -0.00115 0.00283 0.00258 0.00093 0.00014 -0.00136 -0.00215 -0.00027 -0.00023 -0.00003 0.00001 0.00030 0.00038 0.00005 0.00013 -0.00002 0.00000 -0.00006 -0.00003 -0.00002 0.00003 -0.00010 -0.00005 0.00004 0.00005 0.00001 0.00003 -0.00002 -0.00003 -0.00007 -0.00008 0.00049 0.00047 0.00126 0.00124 -0.00017 -0.00017 -0.00017 -0.00016 -0.00004 0.00022 -0.00004 0.00021 3.45075 2.39148 2.65132 1.88117 2.36706 2.65028 2.69121 1.93807 2.64719 1.93252 2.68515 2.67949 2.66254 2.07182 2.66774 2.06701 2.66307 2.06700 2.65833 2.06709 2.82712 2.57465 2.07337 2.80622 2.07009 1.91154 2.08467 1.97434 2.02486 2.11484 2.03441 2.10948 2.06668 2.12980 2.08536 2.10177 2.09680 2.08461 2.09789 2.09756 2.08764 2.08009 2.10039 2.10270 2.08395 2.09860 2.10062 2.08243 2.08346 2.11730 2.13399 2.12811 2.02095 2.17978 2.01226 2.08808 2.10661 2.14887 2.02722 2.14257 1.92267 2.21793 0.00628 -3.14093 -1.62077 1.75470 0.85866 -2.04905 2.90882 -0.28889 0.44774 -2.74997 -0.01492 -3.13933 2.88277 -0.24164 3.08912 -0.05420 0.00218 -3.14114 -3.08597 0.07077 -0.00108 -3.12753 -0.00423 3.13578 3.13909 -0.00409 0.00205 -3.13499 3.12859 -0.00846 -3.13890 0.00527 0.00429 -3.13473 3.13998 -0.00419 -0.00617 3.13285 2.56096 -0.49588 -0.59775 2.62860 -3.08893 0.01791 -0.03551 3.07132 3.13642 -0.01110 0.02726 -3.12026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000029 0.006646 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.934551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 12 13 16 25 16 6 7 19 13 22 8 9 10 17 11 18 12 20 12 21 14 15 23 16 24 1.826 1.2654 1.4031 0.9955 1.2526 1.4022 1.4238 1.0255 1.4009 1.0227 1.421 1.418 1.4089 1.0964 1.4117 1.0938 1.4093 1.0938 1.4068 1.0939 1.4962 1.3624 1.0972 1.485 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 6 6 7 5 5 13 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 6 13 13 15 14 14 16 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 7 19 19 13 22 22 8 9 9 10 17 17 11 18 18 12 20 20 12 21 21 10 11 11 6 14 14 15 23 23 16 24 24 4 15 15 109.5176 119.4768 113.1666 116.0679 121.1881 116.5978 120.8387 118.4228 122.0269 119.4737 120.4249 120.1378 119.4372 120.2032 120.1799 119.6113 119.1889 120.3404 120.4706 119.4093 120.237 120.3532 119.3199 119.3806 121.2994 122.2935 121.9347 115.7636 124.8934 115.3032 119.6277 120.6937 123.1254 116.1531 122.7657 110.1586 127.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 25 25 7 7 19 19 6 6 19 19 5 5 22 22 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 20 20 9 9 21 21 2 2 6 6 13 13 23 23 14 14 24 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 16 16 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 15 13 22 13 22 8 9 8 9 2 14 2 14 10 17 10 17 11 18 11 18 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 15 23 15 23 16 24 16 24 3 4 3 0.367 -179.9689 -92.7353 100.5473 49.5362 -117.1812 166.7147 -16.4866 25.4915 -157.7098 -0.908 -179.8788 165.2487 -13.7222 177.0091 -3.0921 0.1265 -179.9747 -176.8304 4.0327 -0.0644 -179.2012 -0.2408 179.6668 179.8597 -0.2328 0.1187 -179.6235 179.2605 -0.4817 -179.8478 0.2989 0.2448 -179.6086 179.9085 -0.2382 -0.3496 179.5036 146.7041 -28.4385 -34.321 150.5364 -176.9725 1.0355 -2.0249 175.9831 179.7059 -0.6481 1.5644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.57159999999988 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22406 0.97420 1.01017 1.08563 0.92505 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AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25ClO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.527177 0.000000 10.193867 5.954719 0.000000 11.041006 5.196331 2.332383 0.000000 6.063737 2.806126 6.495616 6.610659 0.000000 6.898331 2.336231 5.155464 5.224384 1.402151 0.000000 4.641781 3.522625 7.041691 7.406132 1.423779 2.440874 0.000000 4.111869 4.400484 8.460301 8.747829 2.443807 3.715560 1.420959 0.000000 4.114866 4.059803 6.461056 7.158695 2.485794 2.886757 1.417991 2.452058 0.000000 2.800082 5.500661 9.250486 9.714252 3.740362 4.890693 2.455983 1.408919 2.832201 0.000000 2.798860 5.233181 7.464876 8.312037 3.768195 4.295101 2.453069 2.827357 1.411673 2.454559 0.000000 1.825979 5.840200 8.798149 9.507279 4.238002 5.105913 2.815802 2.430589 2.433535 1.409271 1.406756 0.000000 7.561688 1.265406 4.901028 4.435960 2.441923 1.400911 3.333634 4.504564 3.677774 5.634307 4.998608 5.823745 0.000000 8.644620 2.417156 3.645602 2.940686 3.768352 2.454209 4.629035 5.901925 4.674152 6.963431 5.958898 6.972895 1.496164 0.000000 8.746863 3.616689 2.368551 2.452990 4.352413 2.971839 5.046351 6.430849 4.765175 7.371361 5.973545 7.161724 2.535123 1.362422 0.000000 10.046674 4.846275 1.403077 1.252612 5.824798 4.433099 6.522938 7.910725 6.157635 8.820169 7.288788 8.534050 3.889092 2.475278 1.485026 0.000000 4.969280 4.538655 9.061724 9.154616 2.667144 4.043721 2.187590 1.096374 3.447913 2.169203 3.923719 3.423199 4.777385 6.240151 6.923067 8.404425 0.000000 4.970302 3.927182 5.396028 6.234150 2.736493 2.575499 2.183258 3.446245 1.093826 3.925948 2.171456 3.423707 3.282590 3.980021 3.844906 5.176901 4.356815 0.000000 6.572238 2.703809 7.176897 7.004006 1.025480 2.036903 2.088530 2.615031 3.352761 4.011399 4.528090 4.772378 2.695324 4.107680 4.928331 6.362129 2.422914 3.700440 0.000000 2.930935 6.315538 10.334533 10.739179 4.618599 5.853273 3.448736 2.176799 3.926010 1.093827 3.444099 2.178504 6.564787 7.943058 8.418016 9.874487 2.500312 5.019729 4.721809 0.000000 2.927799 5.899459 7.347222 8.402126 4.659136 4.958209 3.445509 3.921207 2.178220 3.443731 1.093878 2.175029 5.579925 6.334043 6.152387 7.338121 5.017557 2.503020 5.487356 4.344584 0.000000 7.363538 3.240071 4.673372 5.021645 2.072650 1.022663 3.056833 4.356511 3.306848 5.485087 4.694727 5.606129 2.115944 2.630760 2.755709 4.126438 4.705922 2.807418 2.763315 6.466277 5.251855 0.000000 9.529286 2.684060 4.042930 2.644595 4.592784 3.373521 5.513018 6.697560 5.652069 7.788981 6.911387 7.867678 2.201282 1.097208 2.130273 2.682698 6.935817 5.012080 4.744416 8.722131 7.296838 3.608917 0.000000 8.036057 3.997417 2.474220 3.368302 4.067208 2.792293 4.571875 5.991235 4.095209 6.829725 5.244936 6.500720 2.833986 2.165041 1.095453 2.199863 6.596385 3.088308 4.825203 7.905127 5.350481 2.409340 3.124800 0.000000 11.124422 6.766515 0.995476 2.416330 7.458854 6.101544 8.027984 9.445104 7.441351 10.233191 8.418172 9.761608 5.764055 4.419221 3.238938 1.973039 10.036187 6.372572 8.107787 11.317216 8.256464 5.619204 4.634932 3.462020 0.000000 0.9524047 0.1573465 0.1416331 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 5901 LenP2D= 19412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.19D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1180.33452904607 -1180.13756956943 0.196959476644 -1180.51083816650 -0.373268597074 -1180.59245260338 -0.081614436880 -1180.66306316874 -0.070610565352 -1180.66894550831 -0.005882339575 -1180.66966751000 -0.000722001686 -1180.66982460708 -0.000157097080 -1180.66985000193 -0.000025394851 -1180.66985259323 -0.000002591300 -1180.66998432681 -0.000131733583 -1180.66998402758 0.000000299233 -1180.66998446259 -0.000000435012 -1180.66998451055 -0.000000047965 -1180.66998454500 -0.000000034448 -1180.66998454589 -0.000000000886 -1180.66998454600 -0.000000000114 -1180.66998454597 0.000000000035 -1180.66998455 18 1.176879159776e+03 -4.926030998697e+03 1.494208678348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77365614e-01 5.08336289e-01 8.30379877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.034371305 0.023875024 -0.023105726 -0.020645430 -0.051379972 -0.046432750 -0.004461379 0.028225273 -0.015770091 0.050622950 -0.041682802 0.031160505 -0.005555557 -0.010274567 -0.017027043 0.003848700 0.008883874 0.007345296 0.005737998 -0.011085015 0.012525644 0.002606063 -0.003113970 0.003250544 0.006429884 -0.000575721 0.003465964 -0.004563380 -0.004546660 -0.001675939 0.002466752 0.005051925 -0.001571513 0.016382453 -0.011440253 0.011406971 0.009028056 0.046844845 0.046417541 -0.008064339 -0.025583284 0.012389221 0.008739498 0.021097146 -0.006902743 -0.038289822 0.023662034 -0.020063176 0.000185094 -0.004173841 0.001586850 0.004090044 0.001518614 0.001542056 0.000324829 0.008449109 0.004205993 -0.001635977 -0.000480713 -0.001023160 -0.000177846 0.002006685 -0.000744436 0.007011879 -0.002377513 -0.001323495 0.003923020 0.003954845 -0.002629536 -0.001006440 -0.002462416 0.000918440 -0.002625742 -0.004392646 0.002054584 0.051379972 0.017885649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.68976558674 -1180.68988376439 -0.000118177649 -1180.68988351060 0.000000253789 -1180.68988477968 -0.000001269078 -1180.68988494499 -0.000000165307 -1180.68988504084 -0.000000095856 -1180.68988504549 -0.000000004643 -1180.68988504578 -0.000000000294 -1180.68988504581 -0.000000000028 -1180.68988504586 -0.000000000052 -1180.68988505 10 1.176065844005e+03 -4.893120204721e+03 1.478205028424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699349 -18.832955 -18.787923 -18.768883 -14.085532 -14.066592 -10.062370 -10.036708 -9.966507 -9.963187 -9.963119 -9.962665 -9.925473 -9.925002 -9.922689 -9.921025 -9.178360 -7.004125 -6.990310 -6.990142 -1.037066 -0.991485 -0.957991 -0.936143 -0.819613 -0.797455 -0.766975 -0.744453 -0.696011 -0.672865 -0.649733 -0.595130 -0.572551 -0.558729 -0.552160 -0.519175 -0.503601 -0.490552 -0.458482 -0.438423 -0.433350 -0.421337 -0.419028 -0.411331 -0.394950 -0.393687 -0.381334 -0.378801 -0.359739 -0.357466 -0.343519 -0.327414 -0.315485 -0.300652 -0.284970 -0.269129 -0.266099 -0.258011 -0.252247 -0.242794 -0.237685 -0.193471 -0.137239 -0.054464 -0.044834 -0.037373 -0.012394 0.005965 0.022697 0.028527 0.053543 0.084580 0.088958 0.091700 0.104176 0.112038 0.125545 0.143160 0.145708 0.148929 0.162386 0.173130 0.189687 0.205986 0.215429 0.221929 0.238028 0.246872 0.256773 0.257759 0.268219 0.281802 0.294456 0.315144 0.318120 0.320630 0.327908 0.336223 0.338589 0.342425 0.353481 0.362774 0.364117 0.371679 0.379960 0.386480 0.393972 0.402370 0.403856 0.415897 0.427012 0.429270 0.443376 0.449410 0.465062 0.473718 0.483834 0.506133 0.512417 0.530757 0.550020 0.577249 0.600689 0.606350 0.608191 0.621620 0.622528 0.647245 0.665133 0.671582 0.688065 0.696047 0.728287 0.734112 0.746612 0.752001 0.771645 0.781168 0.786142 0.788269 0.801972 0.847953 0.856677 0.862925 0.881769 0.905970 0.931431 0.945374 0.975876 0.977517 1.008775 1.031869 1.038514 1.060881 1.102837 1.162061 1.207797 1.252304 1.281038 1.307188 1.308191 1.435425 1.489676 1.538868 1.654601 1.682251 5.878520 5.908739 5.912858 8.804443 22.237230 22.272849 22.420640 22.501153 22.524139 22.557933 22.612321 22.660107 22.675387 22.759283 31.407939 31.496951 41.430371 41.509584 41.520479 217.705613 137.016914 29.116170 29.117215 29.117505 22.046847 22.047798 15.957838 15.957392 15.956826 15.953514 15.956778 15.955419 15.955212 15.955198 15.955068 15.955150 21.398091 20.479104 20.497625 20.497455 2.512765 2.279900 2.849991 2.338687 1.791242 2.061986 1.894806 2.150813 1.611406 1.937713 1.894596 1.717973 1.603081 1.653244 1.702411 1.406579 1.312325 1.420993 1.788692 1.863470 2.176533 1.488020 1.535207 1.395721 1.477732 1.248158 2.088587 1.676002 1.421149 2.013744 1.896947 1.386748 1.568883 2.176313 1.700484 2.040172 2.353884 2.426330 2.011265 1.147698 2.385549 1.732003 1.861728 1.390449 2.206814 1.704882 2.645145 1.962689 1.589990 1.786247 1.508866 1.401630 1.591006 1.786271 1.662263 1.937724 1.979900 1.509924 1.534712 1.618929 1.495296 2.266830 1.412404 1.100932 1.442788 1.473227 1.463824 1.387236 1.739307 1.792807 1.391365 1.531592 1.381732 1.523785 1.532430 1.598740 1.591419 1.792740 1.696760 1.776577 1.897949 1.755772 1.655220 1.964983 1.656561 2.113118 2.076458 1.752134 1.741237 2.189483 2.289538 2.516515 2.210652 1.969127 2.162419 2.753249 1.683276 2.377833 2.665105 2.144133 2.684660 2.670651 2.225999 3.204743 2.191307 2.692168 2.772332 2.121864 2.207848 2.408912 3.003805 2.777076 2.693207 2.665161 2.687068 2.614583 2.757056 2.694771 2.820030 2.837646 2.717193 2.812874 2.688880 2.901886 2.758725 2.816858 2.952059 2.866496 2.809527 3.005064 2.750410 3.016721 2.825381 2.974550 3.263116 2.597197 2.908477 2.783289 2.992377 3.048910 3.039436 3.092097 3.902358 4.856271 5.098213 5.159992 16.519575 16.516104 16.580246 34.857560 57.410900 57.409002 57.405007 57.402657 57.389206 57.407268 57.393309 57.393606 57.395853 57.382401 80.087387 80.054480 105.854854 105.842490 105.844986 561.912290 1.176065844005D+03 PT1793.200S Fri Jan 5 17:19:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.014828 -0.183136 -0.427058 -0.205912 -0.340552 -0.392754 0.467519 -0.411265 -0.322317 -0.184733 -0.195131 -0.166432 0.157792 -0.249333 -0.260974 0.182286 0.234092 0.236002 0.298726 0.255369 0.253833 0.331117 0.277778 0.275389 0.384524 0.00000 -14.06659 -10.06237 -10.03671 -9.96651 -9.96319 -9.96312 -9.96266 -9.92547 -9.92500 -9.92269 -9.92103 -9.17836 -7.00412 -6.99031 -6.99014 -1.03707 -0.99148 -0.95799 -0.93614 -0.81961 -0.79746 -0.76697 -0.74445 -0.69601 -0.67287 -0.64973 -0.59513 -0.57255 -0.55873 -0.55216 -0.51918 -0.50360 -0.49055 -0.45848 -0.43842 -0.43335 -0.42134 -0.41903 -0.41133 -0.39495 -0.39369 -0.38133 -0.37880 -0.35974 -0.35747 -0.34352 -0.32741 -0.31548 -0.30065 -0.28497 -0.26913 -0.26610 -0.25801 -0.25225 -0.24279 -0.23769 -0.19347 -0.13724 -0.05446 -0.04483 -0.03737 -0.01239 0.00597 0.02270 0.02853 0.05354 0.08458 0.08896 0.09170 0.10418 0.11204 0.12555 0.14316 0.14571 0.14893 0.16239 0.17313 0.18969 0.20599 0.21543 0.22193 0.23803 0.24687 0.25677 0.25776 0.26822 0.28180 0.29446 0.31514 0.31812 0.32063 0.32791 0.33622 0.33859 0.34243 0.35348 0.36277 0.36412 0.37168 0.37996 0.38648 0.39397 0.40237 0.40386 0.41590 0.42701 0.42927 0.44338 0.44941 0.46506 0.47372 0.48383 0.50613 0.51242 0.53076 0.55002 0.57725 0.60069 0.60635 0.60819 0.62162 0.62253 0.64725 0.66513 0.67158 0.68807 0.69605 0.72829 0.73411 0.74661 0.75200 0.77164 0.78117 0.78614 0.78827 0.80197 0.84795 0.85668 0.86292 0.88177 0.90597 0.93143 0.94537 0.97588 0.97752 1.00877 1.03187 1.03851 1.06088 1.10284 1.16206 1.20780 1.25230 1.28104 1.30719 1.30819 1.43542 1.48968 1.53887 1.65460 1.68225 5.87852 5.90874 5.91286 8.80444 22.23723 22.27285 22.42064 22.50115 22.52414 22.55793 22.61232 22.66011 22.67539 22.75928 31.40794 31.49695 41.43037 41.50958 41.52048 217.70561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69935 -18.83296 -18.78792 -18.76888 -14.08553 -14.06659 -10.06237 -10.03671 -9.96651 -9.96319 -9.96312 -9.96266 -9.92547 -9.92500 -9.92269 -9.92103 -9.17836 -7.00412 -6.99031 -6.99014 -1.03707 -0.99148 -0.95799 -0.93614 -0.81961 -0.79746 -0.76697 -0.74445 -0.69601 -0.67287 -0.64973 -0.59513 -0.57255 -0.55873 -0.55216 -0.51918 -0.50360 -0.49055 -0.45848 -0.43842 -0.43335 -0.42134 -0.41903 -0.41133 -0.39495 -0.39369 -0.38133 -0.37880 -0.35974 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97450 1.01052 1.08661 0.92865 1.79093 1.79872 1.79795 0.22827 0.22780 0.22812 0.77245 0.87012 0.85757 0.74204 0.89411 0.89031 1.13256 0.85914 0.97877 0.85959 1.27067 1.01774 1.07548 0.41603 0.27468 0.34173 1.13238 0.85936 0.95539 0.89200 1.11927 1.06375 1.25750 0.33626 0.29528 0.51315 1.13256 0.85914 0.97999 0.85099 1.14515 1.20441 1.01942 0.29176 0.37976 0.36355 1.15917 0.83114 0.82146 0.76910 0.84305 1.02550 1.20968 0.08577 0.19068 0.43377 1.15917 0.83120 0.82565 0.71496 0.89810 1.11416 1.07687 0.14356 0.33575 0.28525 1.17443 0.81409 0.77197 0.31336 0.87071 0.88630 0.80562 -0.12532 -0.05139 0.06598 1.17432 0.81416 0.74714 0.54535 0.89121 0.89813 0.84254 0.06226 0.19737 0.23575 1.17432 0.81416 0.74915 0.51406 0.93035 0.87152 0.83041 0.15520 0.09027 0.19200 1.17439 0.81412 0.75513 0.51307 0.93856 0.86755 0.80680 0.15123 0.02324 0.14034 1.17439 0.81410 0.75429 0.52087 0.88975 0.90179 0.82098 -0.06770 0.17954 0.20482 1.17447 0.81405 0.74714 0.63920 0.82720 0.88124 0.83339 -0.01220 0.04787 0.16850 1.17455 0.81412 0.79697 0.22775 0.88753 0.81635 0.78626 0.08465 0.09776 0.10445 1.17447 0.81399 0.76578 0.55494 0.90823 0.94921 0.72389 0.09480 0.03299 0.20627 1.17442 0.81409 0.76262 0.51425 0.89102 0.94839 0.76593 0.11619 0.03857 0.24206 1.17465 0.81401 0.81016 0.21955 0.91707 0.78684 0.73622 0.12042 0.07492 0.16413 0.51341 0.25687 0.51374 0.24917 0.49257 0.19639 0.51161 0.23473 0.51171 0.23641 0.49077 0.17546 0.50231 0.21419 0.50907 0.22723 0.47138 0.14095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.066534 -0.226395 -0.424339 -0.226707 -0.369317 -0.384664 0.474252 -0.408240 -0.321451 -0.184427 -0.192837 -0.120876 0.209619 -0.224571 -0.267549 0.182023 0.229724 0.237088 0.311046 0.253656 0.251877 0.333765 0.283501 0.263692 0.387663 0.00000 7.51238020e-01 5.94320569e-01 1.40270464e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9095 1.5106 3.5653 4.3173 -108.4057 -98.5943 -101.1310 19.5275 -1.1740 -7.1294 -5.6953 4.1160 1.5793 19.5275 -1.1740 -7.1294 145.0499 3.3170 52.1730 49.4215 21.5617 51.0685 51.0188 -4.3977 28.4249 -2.4225 -7697.5387 -1064.8999 -523.8700 867.3847 -424.9866 257.9850 113.1725 -379.4158 170.6177 -1244.2932 -1388.2802 -252.9992 42.3047 -142.4373 69.5139 0 -1180.689885 8.301E-9 5.177E-5 -4.2343374,3.0601582,1.1741792,14.5182,-0.8728245,-5.3005591 C01 [X(C10H9Cl1N2O3)] 0.751238 0.5943206 1.4027046 @ -0.000034418 0.000028567 -0.000018373 -0.000045449 0.000034928 -0.000015528 0.000018954 -0.000123507 -0.000026430 -0.000065205 0.000055244 0.000003859 0.000043199 -0.000054973 0.000132826 0.000036183 0.000047662 -0.000073584 -0.000102675 0.000115313 -0.000099932 0.000031517 -0.000027292 0.000026884 0.000035689 -0.000049804 0.000038496 -0.000083855 0.000026667 -0.000039341 -0.000061674 0.000063840 -0.000043080 0.000125600 -0.000071552 0.000078058 0.000137623 -0.000077811 0.000075864 0.000004182 -0.000005178 -0.000047143 0.000026951 0.000016605 -0.000017156 0.000044750 0.000059697 0.000046385 0.000007179 0.000009575 -0.000004201 -0.000004402 -0.000006880 -0.000000008 -0.000011156 -0.000031953 -0.000054107 0.000014141 0.000006849 0.000000264 -0.000001852 -0.000011329 0.000011286 -0.000046389 0.000010958 0.000022739 -0.000044933 -0.000014347 0.000001387 -0.000006983 -0.000009387 -0.000006600 -0.000016976 0.000008107 0.000007438 231.57159999999988 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25ClO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000229306 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.57159999999988 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25ClO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23674.inp" -scrdir="/scratch/" chk=000229306-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 000229306 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000058 0.050027 0.014817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.412378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.1594528294 186 432 186 62 62 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.57159999999988 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25ClO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.527177 0.000000 10.193866 5.954719 0.000000 11.041007 5.196331 2.332383 0.000000 6.063737 2.806125 6.495616 6.610659 0.000000 6.898330 2.336231 5.155464 5.224384 1.402150 0.000000 4.641781 3.522624 7.041692 7.406132 1.423779 2.440874 0.000000 4.111868 4.400484 8.460302 8.747829 2.443807 3.715560 1.420959 0.000000 4.114865 4.059802 6.461056 7.158695 2.485793 2.886756 1.417991 2.452058 0.000000 2.800081 5.500661 9.250486 9.714252 3.740362 4.890693 2.455983 1.408919 2.832201 0.000000 2.798860 5.233181 7.464876 8.312037 3.768196 4.295101 2.453069 2.827357 1.411674 2.454559 0.000000 1.825979 5.840200 8.798149 9.507279 4.238002 5.105913 2.815802 2.430589 2.433535 1.409271 1.406756 0.000000 7.561688 1.265406 4.901027 4.435960 2.441922 1.400911 3.333634 4.504565 3.677774 5.634307 4.998608 5.823746 0.000000 8.644620 2.417156 3.645602 2.940686 3.768352 2.454209 4.629035 5.901926 4.674152 6.963432 5.958899 6.972896 1.496164 0.000000 8.746863 3.616689 2.368551 2.452990 4.352413 2.971839 5.046351 6.430850 4.765175 7.371362 5.973546 7.161724 2.535123 1.362422 0.000000 10.046674 4.846275 1.403078 1.252611 5.824798 4.433099 6.522939 7.910726 6.157635 8.820169 7.288789 8.534051 3.889092 2.475279 1.485026 0.000000 4.969279 4.538654 9.061724 9.154616 2.667145 4.043721 2.187590 1.096374 3.447913 2.169203 3.923719 3.423199 4.777385 6.240151 6.923067 8.404425 0.000000 4.970302 3.927181 5.396027 6.234149 2.736493 2.575498 2.183259 3.446245 1.093826 3.925949 2.171456 3.423708 3.282589 3.980021 3.844906 5.176901 4.356816 0.000000 6.572238 2.703809 7.176897 7.004007 1.025480 2.036904 2.088530 2.615031 3.352761 4.011399 4.528090 4.772377 2.695325 4.107680 4.928332 6.362130 2.422914 3.700440 0.000000 2.930934 6.315538 10.334533 10.739179 4.618599 5.853272 3.448735 2.176799 3.926009 1.093826 3.444098 2.178503 6.564786 7.943058 8.418015 9.874487 2.500312 5.019729 4.721808 0.000000 2.927800 5.899458 7.347221 8.402126 4.659135 4.958208 3.445509 3.921207 2.178219 3.443731 1.093878 2.175029 5.579924 6.334043 6.152387 7.338122 5.017557 2.503020 5.487355 4.344583 0.000000 7.363537 3.240071 4.673372 5.021646 2.072649 1.022663 3.056832 4.356511 3.306847 5.485086 4.694727 5.606129 2.115943 2.630760 2.755710 4.126439 4.705922 2.807418 2.763314 6.466276 5.251855 0.000000 9.529286 2.684061 4.042930 2.644594 4.592784 3.373522 5.513018 6.697561 5.652069 7.788981 6.911388 7.867678 2.201282 1.097208 2.130273 2.682698 6.935818 5.012079 4.744417 8.722131 7.296838 3.608917 0.000000 8.036057 3.997416 2.474220 3.368303 4.067208 2.792292 4.571875 5.991235 4.095208 6.829725 5.244936 6.500720 2.833985 2.165040 1.095453 2.199863 6.596385 3.088308 4.825203 7.905127 5.350481 2.409340 3.124800 0.000000 11.124422 6.766514 0.995477 2.416330 7.458854 6.101544 8.027984 9.445104 7.441351 10.233191 8.418173 9.761608 5.764055 4.419221 3.238938 1.973039 10.036188 6.372572 8.107787 11.317216 8.256464 5.619204 4.634931 3.462020 0.000000 C10H9ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.57159999999988 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25ClO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9524049 0.1573465 0.1416331 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= 7021 NPrTT= 35873 LenC2= 5901 LenP2D= 19412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.19D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1180.35127138473 -1180.40201532430 -0.050743939564 -1180.43043304399 -0.028417719693 -1179.75075256839 0.679680475603 -1180.64338112157 -0.892628553182 -1180.64611071008 -0.002729588515 -1180.68480640568 -0.038695695593 -1180.68937093925 -0.004564533570 -1180.68975421096 -0.000383271716 -1180.68979701023 -0.000042799270 -1180.68980017085 -0.000003160623 -1180.68988158476 -0.000081413903 -1180.68988160178 -0.000000017022 -1180.68988169679 -0.000000095012 -1180.68988184344 -0.000000146651 -1180.68988189864 -0.000000055194 -1180.68988190059 -0.000000001955 -1180.68988190071 -0.000000000117 -1180.68988190071 -0.000000000006 -1180.68988190074 -0.000000000029 -1180.68988190 20 1.176065858307e+03 -4.893120362161e+03 1.478205169124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509293. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 3.73D+02 9.75D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 1.34D+02 2.37D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 6.34D-01 1.20D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 7.21D-04 4.16D-03. 65 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 1.29D-07 3.08D-05. 14 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 9.56D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 1.23D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.548 -4.702 146.252 -7.948 6.527 79.498 342.559 -7.993 312.458 -23.735 34.413 160.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1150.800S Fri Jan 5 17:23:57 2018 -100.69935 -18.83295 -18.78792 -18.76888 -14.08553 -14.06659 -10.06237 -10.03671 -9.96650 -9.96319 -9.96311 -9.96267 -9.92547 -9.92500 -9.92269 -9.92102 -9.17836 -7.00412 -6.99031 -6.99014 -1.03707 -0.99148 -0.95799 -0.93614 -0.81961 -0.79745 -0.76698 -0.74445 -0.69601 -0.67286 -0.64973 -0.59513 -0.57255 -0.55873 -0.55216 -0.51918 -0.50360 -0.49056 -0.45848 -0.43842 -0.43335 -0.42134 -0.41903 -0.41133 -0.39495 -0.39368 -0.38133 -0.37880 -0.35974 -0.35747 -0.34352 -0.32741 -0.31548 -0.30065 -0.28497 -0.26913 -0.26610 -0.25801 -0.25224 -0.24279 -0.23768 -0.19347 -0.13724 -0.05446 -0.04483 -0.03737 -0.01239 0.00597 0.02270 0.02852 0.05355 0.08458 0.08896 0.09170 0.10418 0.11203 0.12554 0.14317 0.14571 0.14892 0.16239 0.17312 0.18970 0.20600 0.21543 0.22194 0.23802 0.24689 0.25678 0.25778 0.26825 0.28183 0.29447 0.31515 0.31812 0.32065 0.32792 0.33623 0.33859 0.34243 0.35349 0.36278 0.36412 0.37169 0.37996 0.38648 0.39398 0.40236 0.40387 0.41590 0.42701 0.42928 0.44338 0.44943 0.46506 0.47371 0.48384 0.50613 0.51241 0.53075 0.55001 0.57725 0.60068 0.60635 0.60818 0.62162 0.62251 0.64720 0.66520 0.67159 0.68806 0.69606 0.72828 0.73409 0.74661 0.75199 0.77164 0.78116 0.78614 0.78827 0.80198 0.84795 0.85666 0.86291 0.88176 0.90597 0.93144 0.94540 0.97588 0.97753 1.00878 1.03187 1.03849 1.06090 1.10285 1.16208 1.20782 1.25230 1.28106 1.30721 1.30825 1.43543 1.48971 1.53888 1.65461 1.68227 5.87852 5.90875 5.91287 8.80445 22.23723 22.27285 22.42064 22.50116 22.52414 22.55793 22.61233 22.66010 22.67539 22.75929 31.40794 31.49695 41.43037 41.50959 41.52048 217.70562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.066549 -0.226416 -0.424335 -0.226693 -0.369380 -0.384684 0.474402 -0.408179 -0.321569 -0.184433 -0.192860 -0.120826 0.209655 -0.224605 -0.267577 0.182029 0.229727 0.237087 0.311053 0.253649 0.251863 0.333766 0.283503 0.263712 0.387660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N N C C C C C C C C C C -0.066549 -0.226416 -0.036675 -0.226693 -0.058327 -0.050918 0.474402 -0.178452 -0.084482 0.069216 0.059004 -0.120826 0.209655 0.058898 -0.003865 0.182029 0.00000 8.61560840e-01 -1.09412026e-01 -1.45974898e+00 2.14548137e+02 -4.70214308e+00 1.46252340e+02 -7.94780128e+00 6.52692934e+00 7.94977359e+01 -1.9214 -0.0021 -0.0016 -0.0011 4.3251 6.6956 18.9228 25.0523 33.7336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7942 25.0248 33.7144 47.7724 87.2188 106.2122 133.8014 157.8479 182.8350 236.9917 243.0039 286.7261 314.0802 349.8312 373.3284 409.3130 438.5555 459.6877 509.3846 529.1085 536.3745 581.3192 583.6739 623.8857 647.4008 671.1541 695.0020 718.2145 732.5044 804.6846 816.3523 829.1572 886.4404 923.5524 931.5434 932.3911 946.3240 989.1772 996.0752 1052.3380 1073.4605 1108.3238 1157.8425 1178.3105 1219.2714 1238.5447 1262.2389 1289.1390 1304.5700 1328.2371 1364.3926 1406.9891 1445.0221 1479.7979 1493.2432 1588.6215 1600.2345 1614.1713 1643.4402 1654.8524 3131.6211 3145.2486 3153.4043 3153.7860 3170.8122 3175.2042 3491.6095 3520.4994 3524.8735 8.9648 8.7109 4.0639 11.4116 7.2023 7.3144 5.8203 2.6374 9.0179 3.6062 6.6719 5.8429 3.4293 7.3431 6.6176 2.9623 3.5903 2.4364 2.7086 3.4039 1.4970 2.3076 2.8203 6.8671 2.0511 4.1077 3.3686 4.9089 7.2052 1.2964 1.6787 3.8591 2.3719 6.9450 1.3443 3.8890 1.3534 3.9572 1.1131 2.1496 2.7185 1.4101 3.8135 1.1111 1.3183 2.7016 1.3904 1.2836 3.2594 2.1486 4.1249 4.3090 1.5895 2.4708 1.4455 8.2765 5.3736 6.4353 9.1995 6.3144 1.0897 1.0958 1.0878 1.0889 1.0954 1.0969 1.0763 1.0788 1.0643 0.0019 0.0032 0.0027 0.0153 0.0323 0.0486 0.0614 0.0387 0.1776 0.1193 0.2321 0.2830 0.1993 0.5295 0.5434 0.2924 0.4068 0.3033 0.4141 0.5615 0.2538 0.4594 0.5661 1.5748 0.5065 1.0902 0.9587 1.4919 2.2778 0.4946 0.6591 1.5632 1.0981 3.4902 0.6873 1.9920 0.7141 2.2813 0.6507 1.4026 1.8456 1.0205 3.0121 0.9089 1.1547 2.4417 1.3052 1.2569 3.2683 2.2334 4.5243 5.0258 1.9555 3.1878 1.8991 12.3067 8.1074 9.8790 14.6394 10.1882 6.2963 6.3868 6.3731 6.3814 6.4887 6.5159 7.7311 7.8779 7.7909 3.9221 0.6414 0.3323 1.0692 0.5896 1.4607 2.5657 10.1357 0.8444 10.7640 1.2786 5.5867 6.9834 9.5374 14.5449 0.3647 44.7959 51.3375 15.6555 49.5475 198.6338 72.5044 20.9611 1.2424 99.6593 13.3943 0.3575 14.9475 17.0393 4.7611 71.9895 33.2034 2.2293 14.6382 0.1198 8.4145 0.2430 21.8837 56.9403 322.5982 34.4886 2.0256 38.8802 11.0711 26.6119 144.5291 17.5547 0.7398 11.6639 99.9215 14.3609 0.0541 134.9812 196.6437 45.6262 167.0858 26.6895 57.3689 209.1951 15.4646 10.7162 1.1854 4.2304 10.2373 8.2369 1.9674 23.4283 31.5468 53.9727 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.11 0.03 0.15 -0.27 -0.27 0.08 0.07 0.12 -0.18 -0.14 -0.09 0.25 0.02 0.03 -0.20 0.03 0.09 -0.13 0.04 0.03 -0.13 0.04 0.02 -0.11 0.06 0.04 -0.07 0.06 0.02 -0.03 0.09 0.04 0.01 0.08 0.03 0.03 -0.13 -0.10 0.01 -0.13 -0.09 0.09 -0.03 0.01 -0.06 -0.04 0.01 0.03 0.02 0.02 -0.14 0.07 0.05 -0.10 -0.03 0.05 -0.30 0.05 0.01 -0.01 0.11 0.05 0.06 0.13 0.17 -0.11 -0.21 -0.17 0.28 0.05 0.09 -0.26 0.06 0.12 -0.12 -0.18 0.14 -0.01 -0.01 -0.12 0.02 0.33 0.16 -0.13 0.12 0.15 0.03 0.01 -0.15 0.02 -0.01 -0.19 0.05 -0.03 -0.09 0.01 0.00 -0.03 -0.06 -0.10 -0.08 0.09 -0.05 0.04 -0.07 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