Gaussian 09 GINC-KIMIK2030 CBGUSER 000224168 EM64L-G09RevD.01 2-Dec-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 169.52539999999993 0 1 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32741.inp" -scrdir="/scratch/" chk=000224168.chk nprocshared=4 mem=7GB #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 000224168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 14 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 9 9 10 11 10 5 5 8 11 7 8 14 15 8 9 10 12 11 13 1.7068 1.2178 1.2312 1.4048 1.3319 1.4495 1.3613 1.012 1.0238 1.4316 1.4184 1.3788 1.0996 1.4272 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 8 8 14 5 5 8 4 4 6 7 7 10 1 1 9 4 4 10 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 3 7 7 14 15 15 8 9 9 6 7 7 10 12 12 9 11 11 10 13 13 119.0971 123.8181 118.4867 117.6952 120.6102 120.9525 118.4374 122.8004 118.5109 118.6888 115.2533 120.6784 124.0683 119.2184 119.0415 121.74 121.0927 118.9575 119.9498 122.3675 117.0805 120.552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 2 2 3 3 14 14 15 15 5 5 9 9 5 5 8 8 7 7 12 12 1 1 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 7 10 13 8 9 8 9 4 7 4 7 4 6 4 6 10 12 10 12 1 11 1 11 4 13 4 13 -179.9879 0.0088 -0.0095 179.986 -179.954 0.0469 0.0381 -179.9609 -0.0123 179.9912 179.9838 -0.0127 179.9976 -0.0061 -0.0034 179.993 179.9977 -0.0065 -0.0014 179.9945 179.9958 0.0009 0.0 -179.9948 -179.9902 0.0145 0.0048 -179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2848 LenP2D= 10182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.27D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01037 0.01532 0.01696 0.01854 0.01924 0.01972 0.02055 0.02150 0.02199 0.02204 0.02243 0.09566 0.13714 0.15189 0.16001 0.16012 0.18704 0.23157 0.24062 0.24839 0.25001 0.25003 0.26068 0.30653 0.32184 0.33424 0.33798 0.36511 0.40670 0.42404 0.43486 0.43675 0.45652 0.48159 0.52567 0.56900 0.68214 0.73811 0.94055 RFO step: Lambda=-9.56943398D-06. 1 2 3 0.00133705 0.00000144 0.00000000 0.00000308 0.00000291 0.00000291 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.42817 2.44190 2.47587 2.61435 2.54882 2.75611 2.57578 1.92619 1.93707 2.72903 2.67657 2.63899 2.06538 2.68350 2.06994 2.08703 2.14462 2.07389 2.06467 2.05462 2.06896 2.15960 2.13762 2.05505 2.09052 2.02336 2.09502 2.16481 2.06444 2.07611 2.14263 2.10581 2.08667 2.09070 2.13866 2.03662 2.10791 3.14146 0.00006 -0.00003 3.14158 -3.14074 0.00090 -0.00071 3.14094 0.00035 -3.14144 -3.14083 0.00056 3.14155 0.00016 -0.00009 -3.14148 -3.14154 -0.00016 0.00010 3.14148 3.14144 -0.00006 0.00007 -3.14144 -3.14148 0.00010 0.00003 -3.14158 -0.00032 -0.00114 -0.00064 0.00008 -0.00014 0.00051 -0.00031 0.00010 -0.00013 0.00008 0.00006 0.00023 -0.00014 0.00047 -0.00009 -0.00006 -0.00104 0.00052 0.00052 -0.00003 0.00002 0.00002 0.00055 -0.00014 -0.00041 -0.00023 0.00025 -0.00002 0.00054 -0.00029 -0.00026 0.00037 0.00017 -0.00054 0.00022 -0.00005 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00007 0.00007 0.00000 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 -0.00005 -0.00002 -0.00006 0.00002 -0.00001 0.00023 0.00000 0.00001 -0.00003 -0.00005 -0.00005 0.00004 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00004 -0.00008 0.00004 -0.00003 -0.00004 0.00008 0.00005 -0.00005 -0.00001 0.00008 0.00004 -0.00011 0.00006 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00068 0.00067 -0.00070 -0.00072 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00209 -0.00182 -0.00166 0.00044 -0.00037 0.00201 -0.00050 0.00018 -0.00046 -0.00070 0.00009 0.00052 -0.00034 0.00144 -0.00018 -0.00048 -0.00283 0.00218 0.00066 0.00008 0.00073 -0.00081 0.00090 0.00046 -0.00136 -0.00040 0.00084 -0.00044 0.00238 -0.00125 -0.00113 0.00184 0.00078 -0.00262 0.00124 -0.00013 -0.00112 0.00025 0.00001 -0.00005 0.00001 -0.00166 -0.00189 0.00157 0.00134 -0.00010 0.00015 -0.00053 -0.00028 -0.00012 -0.00038 0.00011 -0.00015 0.00003 0.00015 -0.00019 -0.00007 0.00018 0.00016 0.00005 0.00003 -0.00006 -0.00012 -0.00004 -0.00010 -0.00214 -0.00184 -0.00172 0.00045 -0.00039 0.00224 -0.00050 0.00019 -0.00049 -0.00075 0.00004 0.00056 -0.00033 0.00149 -0.00018 -0.00048 -0.00285 0.00218 0.00067 0.00002 0.00081 -0.00083 0.00094 0.00038 -0.00132 -0.00043 0.00079 -0.00036 0.00244 -0.00130 -0.00114 0.00192 0.00081 -0.00273 0.00130 -0.00013 -0.00117 0.00026 0.00001 -0.00005 0.00001 -0.00098 -0.00122 0.00087 0.00062 -0.00011 0.00015 -0.00056 -0.00030 -0.00013 -0.00041 0.00012 -0.00016 0.00003 0.00017 -0.00021 -0.00007 0.00019 0.00017 0.00005 0.00003 -0.00007 -0.00013 -0.00005 -0.00011 3.42604 2.44006 2.47415 2.61480 2.54843 2.75835 2.57528 1.92638 1.93658 2.72829 2.67661 2.63955 2.06505 2.68499 2.06976 2.08655 2.14178 2.07607 2.06534 2.05464 2.06977 2.15877 2.13856 2.05543 2.08920 2.02293 2.09581 2.16445 2.06688 2.07481 2.14150 2.10773 2.08748 2.08797 2.13996 2.03649 2.10674 -3.14146 0.00007 -0.00007 3.14159 3.14147 -0.00032 0.00016 3.14156 0.00024 -3.14128 -3.14140 0.00026 3.14142 -0.00024 0.00003 3.14155 -3.14151 0.00000 -0.00011 3.14141 -3.14155 0.00011 0.00012 -3.14141 -3.14155 -0.00003 -0.00002 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001145 0.000298 0.006112 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.536045e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 7 9 9 10 11 10 5 5 8 11 7 8 14 15 8 9 10 12 11 13 1.8141 1.2922 1.3102 1.3835 1.3488 1.4585 1.363 1.0193 1.0251 1.4441 1.4164 1.3965 1.093 1.42 1.0954 -DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 2 2 3 8 8 14 5 5 8 4 4 6 7 7 10 1 1 9 4 4 10 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 3 7 7 14 15 15 8 9 9 6 7 7 10 12 12 9 11 11 10 13 13 119.5781 122.8779 118.8252 118.2968 117.721 118.5428 123.7362 122.4767 117.7455 119.7778 115.9297 120.0358 124.0345 118.284 118.9522 122.7639 120.654 119.5575 119.7885 122.5359 116.6896 120.7744 -DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-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 11 11 8 8 2 2 3 3 14 14 15 15 5 5 9 9 5 5 8 8 7 7 12 12 1 1 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 8 8 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 7 10 13 8 9 8 9 4 7 4 7 4 6 4 6 10 12 10 12 1 11 1 11 4 13 4 -180.0076 0.0033 -0.0014 179.9992 180.0489 0.0517 -0.0404 179.9623 0.0202 -179.9911 -179.9565 0.0321 179.9975 0.0093 -0.0053 180.0065 -179.9972 -0.0093 0.0054 179.9934 -180.0085 -0.0036 0.004 -179.9911 -179.9936 0.0057 0.0016 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.52539999999993 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.221990 0.000000 6.248874 2.160535 0.000000 3.956802 4.759866 4.201454 0.000000 5.154406 1.217774 1.231243 3.807026 0.000000 5.841128 4.193655 2.642317 2.336263 2.980712 0.000000 4.000610 2.295152 2.296918 2.464715 1.449473 2.466946 0.000000 4.484508 3.611366 2.799499 1.404761 2.529518 1.361295 1.431560 0.000000 2.691613 2.713033 3.569674 2.829414 2.464827 3.727150 1.418363 2.451648 0.000000 1.706798 4.090546 4.707920 2.417845 3.725897 4.137842 2.412881 2.779117 1.378776 0.000000 2.703490 4.923669 4.935273 1.331857 4.233052 3.559432 2.783657 2.359414 2.429558 1.427206 0.000000 2.887064 2.387863 3.886334 3.928973 2.662403 4.631989 2.176009 3.447028 1.099577 2.169147 3.441517 0.000000 2.866111 6.005734 6.014406 2.080024 5.335598 4.416139 3.886174 3.348918 3.429051 2.202803 1.102565 4.358536 0.000000 6.356798 5.204171 3.597509 2.507932 3.992384 1.012011 3.377159 2.068881 4.520480 4.694919 3.836037 5.497187 4.497930 0.000000 6.484307 3.874324 1.954710 3.286639 2.681095 1.023785 2.707349 2.082035 4.105630 4.784109 4.423760 4.845790 5.351591 1.749017 0.000000 1.7080836 0.6603501 0.4762359 -14.03389 -10.02698 -9.98495 -9.98368 -9.97789 -9.95798 -9.20995 -7.03542 -7.02160 -7.02116 -1.18182 -1.01045 -0.92660 -0.86499 -0.83652 -0.79661 -0.71195 -0.67258 -0.61063 -0.57453 -0.52740 -0.51436 -0.51399 -0.50531 -0.47029 -0.45004 -0.44017 -0.41125 -0.40095 -0.39233 -0.35844 -0.29982 -0.29907 -0.29169 -0.28144 -0.27598 -0.25611 -0.24182 -0.21818 -0.13341 -0.07775 -0.05401 0.00617 0.05701 0.06492 0.08463 0.10460 0.12125 0.13599 0.14708 0.15984 0.19559 0.20987 0.23145 0.23333 0.25835 0.26373 0.28192 0.29715 0.30947 0.31612 0.33014 0.33892 0.35124 0.37791 0.37978 0.38461 0.39939 0.40359 0.43862 0.45595 0.47010 0.51699 0.53771 0.54038 0.54041 0.57863 0.58421 0.60479 0.63645 0.63772 0.65947 0.67316 0.67644 0.68882 0.71214 0.72517 0.76971 0.78973 0.82845 0.88155 0.89569 0.92153 0.93996 0.98229 1.01195 1.03107 1.09882 1.11990 1.19636 1.29231 1.34534 1.35879 1.47585 1.57746 1.78865 5.85116 5.88291 5.88423 8.84302 22.23781 22.47777 22.55738 22.59621 22.69979 31.33037 31.43678 31.51338 41.46542 41.58497 217.76143 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 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-0.03746 -0.36935 -0.60913 -0.12487 -0.03506 0.00000 0.00273 0.00776 0.01069 0.01174 -0.00794 0.00415 0.00027 0.00637 0.00244 -0.00712 0.01620 0.00345 -0.00237 0.00198 0.00002 -0.00092 -0.00008 -0.00007 0.00036 0.00007 -0.00014 0.00094 -0.00005 0.00017 -0.00013 0.00049 0.00001 0.00000 0.00012 -0.00144 -0.00383 -0.00887 -0.00632 0.00277 0.01080 -0.01585 -0.00074 -0.00441 -0.06304 0.01161 -0.02600 -0.00125 0.08231 0.09330 0.04585 0.02676 -0.00002 0.03831 0.05166 -0.00002 0.00001 0.00194 0.00003 -0.00001 -0.00833 0.05458 0.00005 -0.00001 -0.00008 -0.00012 -0.00003 -0.05003 -0.08033 0.00040 1.08802 0.92597 0.67300 0.44688 0.57378 0.72171 0.14247 0.48162 -0.09439 -0.00042 -1.11500 0.57207 -0.49517 -0.00117 0.00036 0.29071 0.37138 0.36563 -0.26089 -0.00028 -0.01939 0.04990 -0.80400 0.00112 -0.50285 -0.12851 0.00013 0.04707 -0.28023 -0.12893 -0.25031 -0.28487 0.32250 -0.13922 -0.00030 -0.00892 -0.00050 0.12232 0.00102 -1.31412 -0.21600 0.00001 1.32844 1.37927 -0.75612 -0.49870 -0.25182 -0.17397 0.55619 -2.04619 2.42255 -0.35678 0.47681 -0.74063 0.16415 -0.35243 0.24908 0.74547 0.89489 -0.31867 -0.19153 0.00000 -0.00212 -0.00974 -0.03480 -0.01933 0.01883 -0.01492 0.02913 0.02506 0.00449 -0.02411 0.01209 0.03279 -0.01393 -0.00732 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97440 1.00978 1.08938 0.92785 1.78864 1.79778 1.80259 0.22777 0.22709 0.22745 0.75211 0.86749 0.92037 0.62323 0.82261 0.95626 1.13259 0.85894 0.98108 0.91152 1.37389 0.92150 1.05780 0.42849 0.16458 0.35434 1.13256 0.85900 0.97437 0.91789 1.07143 1.21898 1.07175 0.26466 0.34568 0.38167 1.15975 0.83034 0.88900 0.73855 0.90812 1.15144 0.86912 -0.10153 0.29902 0.29835 1.15946 0.83055 0.89832 0.55798 1.01380 0.98225 0.99790 0.16178 0.05301 0.29347 1.15907 0.83128 0.82476 0.74566 1.00317 0.99022 1.15964 0.19216 0.20119 0.50336 1.17423 0.81410 0.75856 0.32131 0.82424 0.89245 0.90755 -0.04185 -0.10393 0.24108 1.17442 0.81412 0.77678 0.25931 0.86117 0.90062 0.78157 -0.01814 0.14781 0.17721 1.17436 0.81403 0.75622 0.53242 0.90806 0.97204 0.74303 -0.06487 0.16224 0.19010 1.17428 0.81401 0.74850 0.60759 0.85984 0.90495 0.86774 -0.11072 -0.04208 0.26605 1.17444 0.81407 0.77090 0.50548 0.93688 0.90422 0.73829 0.17144 0.13180 0.19128 0.49959 0.19329 0.50852 0.22342 0.48973 0.17491 0.47158 0.15319 1.0913 2.6503 0.0237 2.8663 -74.4528 -68.6769 -69.8194 -8.2426 -0.0189 0.2775 -3.4698 2.3061 1.1637 -8.2426 -0.0189 0.2775 -45.5389 44.3522 -3.9241 -30.2317 37.7491 -1.5512 -26.1996 4.4634 -0.6329 -1.0370 -1838.0445 -756.3904 -69.6362 66.9745 19.5938 -0.8002 -4.2558 18.5452 -8.7596 -414.4207 -311.7582 -149.8402 -0.7463 3.6615 34.5029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52539999999993 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.327337 0.000000 6.432268 2.285703 0.000000 4.076224 4.818823 4.237193 0.000000 5.255338 1.292200 1.310175 3.797424 0.000000 5.967360 4.279779 2.659455 2.328294 2.991862 0.000000 4.103615 2.369439 2.378096 2.449400 1.458473 2.479285 0.000000 4.608156 3.699510 2.855722 1.383455 2.544526 1.363041 1.444142 0.000000 2.797232 2.743570 3.646382 2.840221 2.461030 3.746357 1.416379 2.474545 0.000000 1.814111 4.139499 4.791549 2.428161 3.735593 4.156468 2.414705 2.795411 1.396492 0.000000 2.801629 4.975465 4.997266 1.348776 4.231518 3.570951 2.773150 2.361200 2.436619 1.420047 0.000000 2.982714 2.377817 3.949828 3.932917 2.645661 4.638617 2.167815 3.460217 1.092954 2.190147 3.447256 0.000000 2.945089 6.050454 6.064820 2.084754 5.326752 4.412976 3.868316 3.336045 3.433304 2.192739 1.095367 4.366265 0.000000 6.448661 5.294466 3.626728 2.465941 4.008936 1.019297 3.377061 2.046803 4.521348 4.681994 3.812238 5.490176 4.454588 0.000000 6.572748 3.910585 1.907887 3.261927 2.644852 1.025054 2.677546 2.060052 4.078057 4.767143 4.409538 4.801210 5.329349 1.802843 0.000000 1.6613627 0.6343094 0.4590455 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2844 LenP2D= 10130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -966.643399257037 -966.610112636840 0.033286620197 -966.860695200229 -0.250582563390 -966.826224824375 0.034470375855 -966.877690314365 -0.051465489990 -966.899246715991 -0.021556401627 -966.900744439858 -0.001497723867 -966.900952183319 -0.000207743460 -966.900972320184 -0.000020136865 -966.900973662980 -0.000001342796 -966.901119114169 -0.000145451189 -966.901119165967 -0.000000051798 -966.901119158009 0.000000007958 -966.901119272445 -0.000000114436 -966.901119300622 -0.000000028177 -966.901119302277 -0.000000001655 -966.901119302449 -0.000000000172 -966.901119302463 -0.000000000014 -966.901119302457 0.000000000006 -966.901119302 19 9.641935661004e+02 -3.613737442435e+03 1.015105336209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29348373e-01 1.04269800e+00 9.33913837e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 0.044556591 -0.028235902 -0.001492291 0.000236010 -0.100652213 -0.001771822 -0.079342323 0.055393400 0.002667139 -0.021105056 0.003526656 0.000526240 0.061358343 0.034573059 -0.000699191 -0.012065524 0.002353332 0.000315625 0.020346285 0.006044730 -0.000359992 0.008293093 0.010483929 -0.000004622 -0.017061365 -0.008957138 0.000214823 -0.019312033 0.029819210 0.000961495 0.005618887 -0.006103500 -0.000231951 -0.000616172 0.004162042 0.000094202 -0.003504569 -0.002238985 0.000045484 0.008575336 0.005265555 -0.000098194 0.004022497 -0.005434174 -0.000166945 0.100652213 0.025980434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.919464215837 -966.920557797934 -0.001093582096 -966.920368477852 0.000189320082 -966.920573375939 -0.000204898088 -966.920582188018 -0.000008812079 -966.920588647817 -0.000006459798 -966.920689698972 -0.000101051156 -966.920689816625 -0.000000117653 -966.920689649175 0.000000167450 -966.920689836067 -0.000000186892 -966.920689869989 -0.000000033922 -966.920689870880 -0.000000000891 -966.920689871124 -0.000000000244 -966.920689871155 -0.000000000031 -966.920689871159 -0.000000000005 -966.920689871 15 9.634883743491e+02 -3.589601147590e+03 1.003521036103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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57.392878 57.388429 80.066197 80.070129 80.071430 105.851851 105.839034 561.931184 9.634883743491D+02 PT426S Sat Dec 2 16:03:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C H H H H 0.017344 -0.184727 -0.237992 -0.042152 0.051493 -0.610518 0.212262 0.125139 -0.187637 -0.090174 -0.338812 0.307112 0.268061 0.335364 0.375236 0.00000 -14.03991 -10.03303 -9.99791 -9.99583 -9.98542 -9.96734 -9.20701 -7.03311 -7.01880 -7.01857 -1.11716 -0.96259 -0.93288 -0.86368 -0.81836 -0.79417 -0.71773 -0.67631 -0.61492 -0.58337 -0.52767 -0.51992 -0.50261 -0.48143 -0.47324 -0.45056 -0.43904 -0.41218 -0.40000 -0.39632 -0.35326 -0.30144 -0.29634 -0.29217 -0.27744 -0.27384 -0.25680 -0.24676 -0.22680 -0.15125 -0.08618 -0.06369 -0.04005 0.04461 0.05698 0.06023 0.09829 0.11810 0.12088 0.13029 0.15082 0.17173 0.19300 0.22090 0.22762 0.22941 0.25588 0.27592 0.29519 0.30000 0.30539 0.32064 0.33347 0.33838 0.36749 0.37041 0.37617 0.39424 0.39960 0.43889 0.45280 0.46825 0.50984 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-0.14695 0.33623 -1.13693 3.40001 0.38474 0.35877 -0.65122 0.16319 -0.40647 -0.84459 -0.02370 0.90983 -0.21103 -0.07582 0.00003 -0.01200 -0.00253 -0.03315 -0.02328 0.02138 -0.01152 0.03187 0.02498 0.00668 -0.03330 0.01485 0.01954 0.00345 -0.00692 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97480 1.01009 1.09157 0.93120 1.78745 1.79706 1.80275 0.22838 0.22757 0.22773 0.73006 0.85287 0.91880 0.66092 0.84643 0.97375 1.13277 0.85882 0.99120 0.93605 1.36684 0.86448 1.05364 0.44866 0.18100 0.37287 1.13273 0.85889 0.98409 0.94185 1.02793 1.19478 1.07134 0.28344 0.36173 0.40206 1.15974 0.83035 0.88857 0.73803 0.91035 1.14709 0.87430 -0.10264 0.30195 0.30134 1.15964 0.83049 0.89069 0.65353 0.98234 0.95412 0.97618 0.15344 0.05449 0.31274 1.15910 0.83125 0.82655 0.75330 1.00541 0.98786 1.15076 0.19093 0.20450 0.49537 1.17428 0.81411 0.76030 0.32975 0.81677 0.88964 0.89934 -0.06334 -0.10756 0.23811 1.17442 0.81411 0.77887 0.24829 0.86825 0.89828 0.78068 -0.01807 0.14895 0.17691 1.17438 0.81404 0.75948 0.53927 0.90193 0.97836 0.73494 -0.06751 0.15981 0.18984 1.17442 0.81402 0.74372 0.65044 0.82317 0.88608 0.85423 -0.10411 -0.05335 0.26314 1.17445 0.81409 0.77202 0.50944 0.93591 0.90526 0.73435 0.17027 0.12183 0.19268 0.50038 0.18415 0.51059 0.21568 0.48493 0.17548 0.46743 0.15647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C H H H H -0.029270 -0.206328 -0.258846 -0.049074 0.032334 -0.605031 0.248599 0.129314 -0.184539 -0.051764 -0.330292 0.315470 0.273733 0.339592 0.376104 0.00000 4.92173523e-01 1.17212730e+00 1.01637120e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2510 2.9793 0.0258 3.2313 -76.5064 -68.6807 -70.2368 -7.9171 0.0297 0.2875 -4.6984 3.1272 1.5712 -7.9171 0.0297 0.2875 -46.4551 47.0588 -3.8717 -29.7094 39.6783 -1.5787 -26.7057 5.4092 -0.6246 -1.0313 -1925.0368 -777.8004 -70.2529 79.4903 20.7944 12.3164 -4.6239 19.5690 -9.1526 -433.4888 -325.6332 -154.3994 -0.8800 4.0824 38.1218 0 -966.9206899 4.02E-9 4.051E-4 -3.4931563,2.3250199,1.1681364,-5.8861539,0.0221065,0.2137546 C01 [X(C5H4Cl1N3O2)] 0.4921735 1.1721273 0.0101637 @ -0.000235160 0.000219032 0.000004411 -0.000619767 0.001159287 -0.000035833 0.000176607 -0.000881712 -0.000087044 0.000176169 0.000246247 0.000000095 0.000106765 -0.000734949 0.000181087 0.000109726 -0.000289649 -0.000001578 -0.000401872 0.000108283 -0.000058777 0.000186173 -0.000034625 0.000003972 -0.000220635 0.000638421 0.000019223 0.001126167 -0.001176127 -0.000044337 -0.000523255 0.000553032 0.000019448 -0.000000317 0.000137190 0.000000987 -0.000050340 -0.000094024 0.000001043 0.000045767 0.000097492 0.000002934 0.000123972 0.000052101 -0.000005633 169.52539999999993 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224168 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H4ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.52539999999993 0 1 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23176.inp" -scrdir="/scratch/" chk=000224168-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 000224168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 14 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 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 (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| 0.001166 0.000410 0.006463 0.001823 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.583688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.6710689618 126 292 126 44 44 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52539999999993 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.327337 0.000000 6.432268 2.285703 0.000000 4.076224 4.818822 4.237192 0.000000 5.255338 1.292200 1.310174 3.797423 0.000000 5.967359 4.279779 2.659455 2.328293 2.991862 0.000000 4.103615 2.369438 2.378096 2.449399 1.458473 2.479285 0.000000 4.608156 3.699509 2.855722 1.383455 2.544526 1.363041 1.444142 0.000000 2.797232 2.743569 3.646382 2.840221 2.461030 3.746357 1.416378 2.474545 0.000000 1.814111 4.139499 4.791549 2.428161 3.735593 4.156468 2.414705 2.795411 1.396492 0.000000 2.801629 4.975465 4.997266 1.348776 4.231518 3.570951 2.773150 2.361200 2.436620 1.420048 0.000000 2.982714 2.377817 3.949828 3.932917 2.645661 4.638617 2.167816 3.460218 1.092955 2.190147 3.447257 0.000000 2.945089 6.050453 6.064819 2.084754 5.326751 4.412975 3.868316 3.336045 3.433303 2.192739 1.095366 4.366265 0.000000 6.448661 5.294466 3.626728 2.465941 4.008936 1.019297 3.377061 2.046803 4.521348 4.681994 3.812238 5.490177 4.454588 0.000000 6.572748 3.910584 1.907886 3.261927 2.644851 1.025055 2.677546 2.060052 4.078057 4.767143 4.409538 4.801211 5.329349 1.802844 0.000000 C5H4ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52539999999993 AuxInfo=1/0/N:9,11,10,7,8,1,6,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.1,11.1/rA:15ClO1O1N2NNC3C3C3C3C3HHHH/rB:;;;s2s3;;s5;s4s6s7;s7;s1s9;s4s10;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;; 1.6613629 0.6343094 0.4590455 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= 3081 NPrTT= 15818 LenC2= 2844 LenP2D= 10130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -966.643711963561 -966.732879021197 -0.089167057636 -966.844320532167 -0.111441510970 -965.810003257871 1.034317274296 -966.775434198810 -0.965430940939 -966.914000450782 -0.138566251971 -966.919895274132 -0.005894823350 -966.920489257195 -0.000593983063 -966.920582294147 -0.000093036953 -966.920589532639 -0.000007238491 -966.920696965819 -0.000107433181 -966.920695081247 0.000001884573 -966.920697125980 -0.000002044733 -966.920697097601 0.000000028379 -966.920697249474 -0.000000151873 -966.920697253791 -0.000000004317 -966.920697254395 -0.000000000604 -966.920697254454 -0.000000000059 -966.920697254464 -0.000000000010 -966.920697254466 -0.000000000002 -966.920697254 20 9.634883107996e+02 -3.589600891958e+03 1.003520814943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.52D-15 2.08D-09 XBig12= 6.28D+02 1.91D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 2.60D+02 4.48D+00. 45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.75D+00 2.41D-01. 45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 5.61D-03 1.09D-02. 43 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 1.32D-06 1.69D-04. 12 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 1.31D-10 2.08D-06. 2 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 3.43D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.163 -2.091 115.408 -0.001 0.000 34.806 331.117 -13.452 332.163 -0.004 -0.001 49.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.900S Sat Dec 2 16:05:15 2017 -100.72819 -18.81179 -18.81012 -14.22350 -14.04927 -14.03990 -10.03303 -9.99790 -9.99583 -9.98542 -9.96734 -9.20702 -7.03311 -7.01881 -7.01858 -1.11716 -0.96259 -0.93288 -0.86368 -0.81836 -0.79418 -0.71773 -0.67631 -0.61492 -0.58337 -0.52767 -0.51992 -0.50261 -0.48143 -0.47325 -0.45056 -0.43904 -0.41218 -0.40000 -0.39633 -0.35326 -0.30145 -0.29634 -0.29217 -0.27744 -0.27384 -0.25680 -0.24676 -0.22680 -0.15125 -0.08618 -0.06369 -0.04005 0.04460 0.05698 0.06022 0.09828 0.11810 0.12088 0.13028 0.15082 0.17172 0.19300 0.22089 0.22762 0.22937 0.25587 0.27592 0.29518 0.30000 0.30534 0.32065 0.33346 0.33837 0.36750 0.37042 0.37616 0.39422 0.39962 0.43889 0.45281 0.46824 0.50985 0.52213 0.53013 0.54092 0.57277 0.58055 0.60676 0.62736 0.63222 0.65603 0.66546 0.67370 0.68583 0.70939 0.71977 0.76610 0.79558 0.83115 0.87922 0.88644 0.91690 0.93778 0.98208 1.02015 1.02856 1.09175 1.12141 1.19271 1.28484 1.35054 1.36415 1.46661 1.54339 1.71924 5.85211 5.88185 5.88438 8.79074 22.22861 22.46469 22.54944 22.58263 22.68214 31.33494 31.43052 31.50728 41.43876 41.53742 217.69412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C H H H H -0.029268 -0.206330 -0.258864 -0.049076 0.032367 -0.605014 0.248590 0.129289 -0.184457 -0.051786 -0.330303 0.315398 0.273737 0.339594 0.376123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N N N C C C C C -0.029268 -0.206330 -0.258864 -0.049076 0.032367 0.110703 0.248590 0.129289 0.130942 -0.051786 -0.056566 0.00000 2.80307834e-01 1.24005879e+00 -2.52341207e-04 1.47163221e+02 -2.09052514e+00 1.15407886e+02 -1.33914993e-03 2.30874232e-04 3.48055896e+01 -7.4748 -7.3730 -0.0011 -0.0005 0.0009 6.2684 76.8262 120.3971 149.4045 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 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 76.7530 120.3922 149.4011 174.7116 308.3977 322.1079 351.8497 377.4796 392.8262 426.4769 520.2556 525.2098 599.3590 628.8055 679.3721 680.4240 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