Gaussian 09 GINC-KIMIK2033 CBGUSER 000035392 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.98629999999991 0 1 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23237.inp" -scrdir="/scratch/" chk=000035392.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 6 6 6 7 8 9 11 11 11 9 9 7 8 7 10 8 10 10 16 17 9 11 12 13 14 15 1.7848 1.7847 1.3428 1.343 1.3428 1.3426 1.3428 1.3429 1.4117 1.0106 1.0106 1.4906 1.4906 1.0942 1.0945 1.0943 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 16 3 3 4 3 3 5 1 1 1 2 2 7 4 4 5 8 8 8 13 13 14 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 10 10 16 17 17 4 9 9 5 11 11 2 7 12 7 12 12 5 6 6 13 14 15 14 15 15 113.3642 113.374 113.3656 119.4684 119.4575 121.0741 126.6315 116.6798 116.6887 126.6304 116.6808 116.6888 110.1432 111.6295 106.4159 111.6406 106.4173 110.3348 126.6343 116.688 116.6777 111.3163 110.172 109.8573 108.1914 108.4373 108.8022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 10 10 7 7 10 10 8 8 16 16 17 17 3 3 3 4 4 4 3 3 3 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 8 8 7 7 10 10 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 4 9 5 11 3 9 5 6 3 11 4 6 4 5 4 5 1 2 12 1 2 12 13 14 15 13 14 15 -0.0046 179.9781 0.005 -179.996 0.0093 -179.9735 -0.0154 179.987 -0.01 179.9911 0.0157 -179.9867 -179.9712 0.0308 -0.0356 179.9665 61.9027 -61.8675 -179.9868 -118.1127 118.117 -0.0023 -171.8198 -51.7952 68.0559 8.1793 128.2039 -111.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3403 LenP2D= 11455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.48D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00869 0.00891 0.01537 0.01538 0.01603 0.01661 0.02067 0.02448 0.02448 0.02449 0.07327 0.07429 0.07888 0.09251 0.14161 0.16000 0.16000 0.16011 0.16021 0.16150 0.19979 0.23512 0.24496 0.25000 0.25000 0.25008 0.25302 0.25469 0.27357 0.29079 0.33192 0.34243 0.34316 0.34332 0.34387 0.35091 0.45486 0.45871 0.45882 0.50410 0.52606 0.54858 0.56515 0.57591 0.59295 RFO step: Lambda=-3.57295483D-06. 1 2 3 0.00205481 0.00000470 0.00000000 0.00000434 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.52212 3.52219 2.57457 2.60067 2.56956 2.61319 2.58251 2.60423 2.57803 1.92303 1.92292 2.85891 2.83849 2.06943 2.07799 2.08546 2.08919 2.00581 1.99020 2.01398 2.07835 2.08323 2.12160 2.20711 2.08181 1.99427 2.17145 2.04954 2.06216 1.93320 1.93112 1.86627 1.93075 1.86629 1.93424 2.17783 2.04939 2.05597 1.92844 1.92123 1.91686 1.92649 1.90882 1.86082 -0.00098 3.14141 0.00027 -3.13244 0.00161 -3.14075 -0.00164 -3.14150 -0.00032 3.13233 0.00107 3.14092 3.14060 0.00061 -0.00035 -3.14033 1.07447 -1.07462 -3.14156 -2.06642 2.06768 0.00073 -3.02217 -0.88992 1.15377 0.12774 2.25999 -1.97951 0.00024 0.00026 -0.00053 0.00016 0.00058 -0.00023 -0.00066 -0.00031 -0.00001 -0.00002 -0.00005 -0.00046 0.00005 -0.00009 -0.00010 0.00002 -0.00002 0.00019 -0.00024 0.00009 0.00007 0.00002 -0.00010 -0.00017 0.00006 0.00011 -0.00010 -0.00009 0.00019 -0.00015 0.00013 -0.00011 0.00013 -0.00011 0.00010 0.00022 -0.00009 -0.00013 0.00007 0.00005 -0.00004 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00004 0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00007 -0.00007 0.00098 0.00099 -0.00038 0.00023 0.00010 0.00057 -0.00033 0.00034 0.00037 -0.00004 -0.00003 -0.00037 0.00012 -0.00021 -0.00019 -0.00007 -0.00002 -0.00024 -0.00035 0.00001 0.00019 0.00028 -0.00047 0.00049 0.00021 -0.00070 0.00020 -0.00007 -0.00013 -0.00083 0.00033 -0.00048 0.00032 -0.00049 0.00111 -0.00011 -0.00003 0.00013 0.00028 0.00001 -0.00006 0.00027 0.00006 -0.00059 0.00006 0.00008 -0.00009 0.00016 0.00001 -0.00002 -0.00005 0.00015 0.00005 -0.00020 0.00002 -0.00018 -0.00010 0.00008 -0.00001 0.00018 -0.00032 0.00029 -0.00001 -0.00030 0.00031 0.00001 -0.00083 -0.00031 -0.00105 -0.00060 -0.00007 -0.00082 0.00092 0.00098 -0.00085 0.00029 0.00119 -0.00052 -0.00116 -0.00069 -0.00053 -0.00001 -0.00008 -0.00138 0.00003 -0.00018 -0.00020 0.00012 0.00000 0.00088 -0.00071 0.00005 0.00042 0.00004 -0.00045 -0.00059 0.00014 0.00045 -0.00057 -0.00036 0.00096 -0.00042 0.00037 -0.00039 0.00036 -0.00042 0.00045 0.00094 -0.00034 -0.00060 0.00026 0.00026 -0.00020 -0.00064 0.00022 0.00009 -0.00069 -0.00112 0.00177 -0.00203 -0.00096 -0.00055 0.00179 -0.00146 -0.00104 0.00277 -0.00086 0.00239 0.00175 -0.00126 0.00084 -0.00217 0.00020 0.00024 0.00024 -0.00017 -0.00014 -0.00014 -0.00212 -0.00257 -0.00243 -0.00566 -0.00611 -0.00597 0.00190 0.00197 -0.00123 0.00052 0.00129 0.00005 -0.00150 -0.00035 -0.00016 -0.00005 -0.00011 -0.00175 0.00015 -0.00039 -0.00039 0.00005 -0.00002 0.00064 -0.00106 0.00006 0.00060 0.00031 -0.00092 -0.00010 0.00035 -0.00025 -0.00037 -0.00044 0.00082 -0.00126 0.00070 -0.00087 0.00068 -0.00091 0.00156 0.00084 -0.00037 -0.00046 0.00054 0.00026 -0.00026 -0.00037 0.00028 -0.00050 -0.00063 -0.00104 0.00168 -0.00187 -0.00095 -0.00057 0.00174 -0.00130 -0.00099 0.00257 -0.00084 0.00221 0.00165 -0.00118 0.00083 -0.00199 -0.00011 0.00053 0.00023 -0.00047 0.00017 -0.00012 -0.00295 -0.00287 -0.00348 -0.00626 -0.00619 -0.00680 3.52402 3.52416 2.57334 2.60119 2.57085 2.61324 2.58101 2.60389 2.57787 1.92298 1.92281 2.85716 2.83864 2.06904 2.07759 2.08551 2.08917 2.00645 1.98914 2.01404 2.07896 2.08355 2.12068 2.20700 2.08216 1.99402 2.17108 2.04910 2.06299 1.93195 1.93182 1.86539 1.93144 1.86538 1.93580 2.17866 2.04902 2.05550 1.92898 1.92149 1.91660 1.92612 1.90910 1.86032 -0.00161 3.14038 0.00194 -3.13431 0.00065 -3.14131 0.00010 3.14038 -0.00131 3.13490 0.00022 -3.14005 -3.14094 -0.00056 0.00049 3.14086 1.07436 -1.07410 -3.14133 -2.06689 2.06784 0.00061 -3.02512 -0.89279 1.15029 0.12147 2.25380 -1.98630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000664 0.000167 0.008409 0.002055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.098013e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 6 6 6 7 8 9 11 11 11 9 9 7 8 7 10 8 10 10 16 17 9 11 12 13 14 15 1.8638 1.8639 1.3624 1.3762 1.3598 1.3828 1.3666 1.3781 1.3642 1.0176 1.0176 1.5129 1.5021 1.0951 1.0996 1.1036 1.1056 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 8 10 10 16 3 3 4 3 3 5 1 1 1 2 2 7 4 4 5 8 8 8 13 13 14 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 10 10 16 17 17 4 9 9 5 11 11 2 7 12 7 12 12 5 6 6 13 14 15 14 15 15 114.9245 114.03 115.3926 119.0807 119.3604 121.5588 126.4579 119.2787 114.2634 124.4147 117.4301 118.1533 110.7645 110.6448 106.9293 110.6241 106.9304 110.8239 124.7802 117.4215 117.7982 110.4916 110.0781 109.8277 110.3797 109.3673 106.6174 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 7 7 10 10 7 7 10 10 8 8 16 16 17 17 3 3 3 4 4 4 3 3 3 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 7 7 8 8 7 7 10 10 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 4 9 5 11 3 9 5 6 3 11 4 6 4 5 4 5 1 2 12 1 2 12 13 14 15 13 14 -0.056 179.9897 0.0152 -179.4758 0.0921 -179.9516 -0.094 180.0052 -0.0184 179.4692 0.0611 -180.0384 -180.0569 0.0351 -0.0198 180.0722 61.5626 -61.5713 -179.9984 -118.397 118.4691 0.042 -173.1575 -50.9885 66.1064 7.3187 129.4877 -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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.926500 0.000000 3.144393 3.144231 0.000000 3.693062 3.693187 2.399520 0.000000 5.106838 5.106574 2.399663 2.399512 0.000000 5.910778 5.910516 4.092761 2.344784 2.344843 0.000000 2.714497 2.714599 1.342792 1.342753 2.681127 3.537821 0.000000 4.359442 4.359112 1.342961 2.681053 1.342756 3.537829 2.244312 0.000000 1.784782 1.784695 2.412944 2.413028 4.171703 4.757749 1.490576 3.612896 0.000000 4.744649 4.744476 2.681095 1.342639 1.342863 1.411666 2.244136 2.244217 3.612724 0.000000 5.310935 5.310441 2.413146 4.171684 2.413078 4.757858 3.612918 1.490631 4.826066 3.612916 0.000000 2.342302 2.342244 3.327673 2.479981 4.666129 4.708575 2.133656 4.377704 1.094152 3.815491 5.711206 0.000000 6.232097 6.299329 3.333048 4.681960 2.503059 4.732612 4.387372 2.146159 5.717130 3.836593 1.094481 6.519222 0.000000 5.064290 5.510551 2.660140 4.663582 3.181995 5.471668 3.926432 2.131812 4.957580 4.274170 1.094345 5.912056 1.772944 0.000000 5.696338 5.182284 2.766515 4.658376 3.082042 5.358528 3.992430 2.127677 5.073192 4.203024 1.094103 6.000559 1.775498 1.779453 0.000000 6.752691 6.752127 4.673449 3.260880 2.532029 1.010572 4.341401 3.859855 5.655113 2.101822 4.846541 5.683538 4.591734 5.613404 5.463743 0.000000 6.039413 6.038966 4.673384 2.531949 3.260977 1.010633 3.859796 4.341413 4.846348 2.101759 5.655233 4.565633 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-0.00777 -0.01341 -0.00074 -0.02315 0.00538 -0.01659 -0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97429 1.01139 1.09013 0.91267 1.79838 1.80110 1.78846 0.22764 0.22729 0.22840 0.86824 0.90465 0.74257 0.86506 0.89201 0.61846 0.74384 1.22401 0.97430 1.01139 1.09014 0.91265 1.79838 1.80109 1.78846 0.22764 0.22729 0.22840 0.86825 0.90464 0.74258 0.86514 0.89195 0.61846 1.15973 0.83024 0.89443 0.72010 1.03278 1.04949 0.87475 0.03221 0.08483 0.27557 1.15967 0.83034 0.88903 0.70506 0.94702 1.13049 0.89020 -0.06723 0.26243 0.29138 1.15971 0.83029 0.89395 0.70373 1.13806 0.93722 0.88600 0.27809 -0.08891 0.29225 1.15910 0.83133 0.82399 0.73035 0.97801 0.97134 1.19011 0.18756 0.18763 0.53485 1.17438 0.81409 0.78459 0.24330 0.91864 0.88888 0.76106 -0.19157 0.15472 0.22412 1.17444 0.81407 0.79123 0.29576 0.88277 0.94615 0.72024 0.13626 -0.01553 0.19387 1.17439 0.81382 0.71139 1.04684 0.87380 0.96996 0.75216 0.14137 0.29747 0.06606 1.17439 0.81423 0.78561 0.22557 0.88428 0.88734 0.77799 0.16155 0.12439 0.17723 1.17414 0.81427 0.72884 0.69482 0.94779 0.87768 0.93739 0.21370 0.15086 0.21252 0.50651 0.13170 0.51024 0.24271 0.50793 0.24384 0.50787 0.24354 0.49057 0.17279 0.49096 0.17365 3.6321 1.9768 -0.0197 4.1353 -76.9458 -68.8817 -79.2831 2.3567 -0.0296 0.0272 -1.9090 6.1552 -4.2462 2.3567 -0.0296 0.0272 148.4027 17.5668 -0.3374 62.9299 29.7699 0.2577 36.5313 -4.3964 -0.0693 0.1375 -2061.4668 -669.0940 -392.9246 86.4859 1.4266 43.7697 -0.1937 -0.5832 1.0863 -407.2577 -426.6799 -196.3405 -0.6291 -0.7336 4.0908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.067739 0.000000 3.244198 3.243842 0.000000 3.752523 3.752881 2.430378 0.000000 5.211423 5.210853 2.426416 2.446537 0.000000 5.964511 5.964415 4.101794 2.347549 2.348159 0.000000 2.784052 2.783741 1.362403 1.359754 2.724886 3.548922 0.000000 4.486525 4.485922 1.376216 2.754713 1.366605 3.566807 2.308770 0.000000 1.863825 1.863863 2.482126 2.414206 4.237116 4.761753 1.512870 3.713123 0.000000 4.849794 4.849217 2.737564 1.382841 1.378102 1.364232 2.300559 2.319909 3.668257 0.000000 5.452406 5.444971 2.460635 4.256676 2.461891 4.809799 3.685100 1.502067 4.942741 3.702746 0.000000 2.421108 2.421157 3.389633 2.470408 4.716782 4.696418 2.160079 4.468835 1.095096 3.849526 5.817524 0.000000 6.374406 6.427262 3.377405 4.762388 2.541834 4.781848 4.456564 2.149837 5.827169 3.912629 1.099623 6.616117 0.000000 5.195163 5.640519 2.701330 4.748898 3.239431 5.533070 3.993697 2.147611 5.072286 4.372332 1.103578 6.020194 1.808935 0.000000 5.824121 5.289298 2.801764 4.739719 3.144732 5.423090 4.052722 2.145922 5.175619 4.300491 1.105550 6.096176 1.799364 1.771425 0.000000 6.813966 6.813848 4.682649 3.272505 2.523165 1.017621 4.358074 3.876509 5.670128 2.060631 4.888183 5.680902 4.629690 5.668326 5.524996 0.000000 6.077639 6.078138 4.684407 2.523087 3.273246 1.017567 3.866127 4.379851 4.832203 2.063454 5.714132 4.533605 5.762968 6.394250 6.297505 1.776204 0.000000 1.1658801 0.5042719 0.4580115 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3390 LenP2D= 11344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.81D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1332.37848379768 -1332.41146199127 -0.032978193594 -1332.53848025962 -0.127018268345 -1332.54205702683 -0.003576767208 -1332.55479129422 -0.012734267396 -1332.55600808734 -0.001216793122 -1332.55605907106 -0.000050983714 -1332.55606891070 -0.000009839644 -1332.55611753483 -0.000048624127 -1332.55611741691 0.000000117922 -1332.55611767287 -0.000000255961 -1332.55611779547 -0.000000122607 -1332.55611781224 -0.000000016767 -1332.55611781299 -0.000000000743 -1332.55611781301 -0.000000000026 -1332.55611781302 -0.000000000006 -1332.55611781 16 1.328928551787e+03 -4.702814431176e+03 1.264204343737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42899431e+00 7.77720435e-01 -7.74595123e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.012619437 -0.011612151 0.030453335 -0.012599293 -0.011639192 -0.030472171 -0.012486661 -0.004778228 -0.000182577 -0.021091582 0.014487859 0.000242409 0.013005694 -0.005489601 -0.000050806 -0.024323344 -0.025006662 0.000002650 -0.016396520 0.002736108 -0.000357278 0.019838740 -0.037184139 0.001165280 0.006041290 0.030246386 0.000067488 0.054185756 0.055908960 -0.000336319 0.006567397 -0.004122090 0.002901693 0.002815468 0.001802292 0.000003205 0.004139811 0.001975714 -0.000618225 -0.005457287 -0.004437491 0.001821947 -0.003686875 -0.004941616 -0.004660797 0.005316323 -0.003126613 0.000002200 -0.003249480 0.005180465 0.000017966 0.055908960 0.016598268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.56969042587 -1332.56972103615 -0.000030610278 -1332.56970998060 0.000011055557 -1332.56973404066 -0.000024060068 -1332.56973548732 -0.000001446661 -1332.56973550559 -0.000000018268 -1332.56973551273 -0.000000007138 -1332.56973551344 -0.000000000713 -1332.56973551348 -0.000000000041 -1332.56973551349 -0.000000000004 -1332.56973551353 -0.000000000038 -1332.56973551 11 1.328208789880e+03 -4.670203468970e+03 1.248465114606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707131 -100.707120 -14.047605 -14.030065 -14.023153 -14.016390 -10.037018 -10.022360 -10.008374 -10.000965 -9.902026 -9.185738 -9.185723 -7.012116 -7.012106 -6.997921 -6.997909 -6.997031 -6.997020 -0.968146 -0.888610 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0.01496 -0.07377 -0.00997 -0.00158 -0.04752 0.13764 -0.09764 0.05466 0.00453 -0.06932 0.03987 0.05907 -0.02131 -0.01224 0.10790 0.07895 0.00269 0.00291 -0.01438 0.06114 -0.13217 0.01965 0.04296 -0.11656 0.04067 0.00684 0.01659 -0.00787 -0.23368 -0.19235 0.17942 -0.26219 -0.52204 0.62269 -0.36656 0.01487 0.37947 0.19286 0.14680 -0.52192 0.38328 -0.36894 0.05407 -0.43340 0.31363 0.18325 -0.38950 0.00464 0.00003 -0.00147 0.00148 0.00001 -0.00002 -0.00203 -0.00002 0.00232 -0.00522 0.00973 0.00141 -0.00153 -0.01000 0.00695 0.00619 -0.00729 -0.00035 0.00000 0.00003 0.00003 0.00003 -0.00032 0.00048 -0.00005 -0.00093 0.00033 0.00099 -0.00005 0.00018 0.00042 0.00096 0.00012 -0.00015 0.00006 0.00008 0.00009 0.00007 0.00378 0.00627 -0.01556 -0.00320 -0.01519 0.00000 0.01350 -0.00275 -0.03869 0.00858 0.04110 0.06328 -0.11319 -0.01222 0.00018 -0.00077 -0.00625 -0.04553 -0.04149 0.01826 -0.00031 0.01918 0.00014 0.01667 0.00009 -0.00335 0.00005 0.00003 0.02726 0.02389 0.00011 -0.00060 0.01741 -0.00008 -1.02240 0.00169 -1.57007 0.54982 -0.35026 0.02370 0.48208 -0.46901 0.04896 0.19799 -0.22606 -0.16628 -0.02117 -0.90893 0.34862 0.01540 -0.24223 -0.00112 -0.52638 0.12571 -0.23752 -0.14939 -0.04414 0.12670 0.45967 -0.23404 -0.07930 -0.00167 -0.08497 0.06423 0.05354 -0.01818 0.34804 0.10482 0.12839 -0.00149 -0.04465 -0.01153 0.06028 0.14112 0.08498 0.47956 -0.21699 -1.42007 -0.09474 -1.13939 0.06186 0.68862 0.14888 0.16598 1.14457 1.12271 -1.47630 0.62364 -0.01025 0.12358 -0.06703 -0.24791 -0.00223 0.36749 -0.55749 0.19923 0.42619 -0.54761 -0.31151 0.45399 0.00758 -0.00073 -0.01092 -0.02724 0.00039 0.00019 -0.07578 -0.00012 -0.01223 0.05956 0.00403 0.00928 -0.00532 -0.00826 -0.00481 -0.02074 0.00829 -0.01534 -0.00005 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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|16 H 1S|2S|17 H 1S|2S 0.74386 1.22399 0.97452 1.01161 1.09109 0.92025 1.79843 1.80101 1.78738 0.22789 0.22754 0.22882 0.86560 0.90054 0.72448 0.88565 0.91179 0.64464 0.74386 1.22399 0.97452 1.01161 1.09109 0.92026 1.79848 1.80093 1.78742 0.22789 0.22755 0.22882 0.86624 0.89944 0.72492 0.88667 0.91009 0.64548 1.15978 0.83025 0.89283 0.74464 1.01841 1.03870 0.87067 0.05214 0.10151 0.28421 1.15975 0.83031 0.88955 0.73199 0.92803 1.11677 0.88735 -0.03530 0.26994 0.30550 1.15976 0.83031 0.89119 0.72714 1.13183 0.91579 0.88410 0.30024 -0.07106 0.30627 1.15907 0.83133 0.82566 0.72147 0.98803 0.98136 1.18519 0.18505 0.18193 0.51335 1.17445 0.81415 0.78449 0.26793 0.90347 0.87707 0.75767 -0.19094 0.14946 0.22205 1.17454 0.81411 0.79193 0.31892 0.86196 0.93212 0.71147 0.12652 -0.02756 0.19990 1.17460 0.81379 0.71746 1.04304 0.84063 0.95144 0.70949 0.12505 0.26357 0.08868 1.17444 0.81427 0.78654 0.22782 0.87608 0.88114 0.77052 0.15285 0.11540 0.18020 1.17417 0.81430 0.72735 0.71090 0.94525 0.86752 0.93366 0.21141 0.14708 0.21292 0.50436 0.14779 0.50726 0.24767 0.50359 0.24734 0.50283 0.24932 0.48540 0.16986 0.48571 0.17020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N N N C C C C C H H H H H H 0.030893 0.030751 0.006846 -0.083870 -0.075587 -0.572454 0.240198 0.096091 -0.727756 0.020748 -0.744548 0.347852 0.245075 0.249069 0.247853 0.344743 0.344095 0.00000 1.66186280e+00 8.85846860e-01 -1.37570719e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2240 2.2516 -0.0350 4.7868 -77.0913 -67.3338 -79.8340 2.9867 -0.0440 0.0719 -2.3382 7.4192 -5.0810 2.9867 -0.0440 0.0719 157.7825 15.9146 -0.5990 67.1239 31.3499 0.0990 38.1702 -4.9238 -0.3206 0.2404 -2138.6045 -677.7222 -424.2082 105.3593 0.8440 58.5274 -0.1534 -1.0863 0.8970 -415.6950 -444.1634 -206.0759 -0.4889 -0.9954 10.0285 0 -1332.5697355 3.109E-9 3.164E-4 -1.7384236,5.5160176,-3.777594,2.2205206,-0.0327421,0.0534612 C01 [X(C5H6Cl2N4)] 1.6618628 0.8858469 -0.0137571 @ -0.000176310 -0.000059326 0.000171321 -0.000183171 -0.000064659 -0.000183742 -0.000136809 0.000655841 0.000003822 0.000650712 0.000597975 -0.000063847 -0.000585344 -0.000053632 0.000043224 -0.000054999 -0.000106324 -0.000031651 -0.000828694 -0.000866159 0.000024294 0.000779003 0.000347944 -0.000203432 0.000895654 0.000109052 0.000012548 -0.000273782 -0.000442458 0.000166856 0.000002409 -0.000004318 0.000000752 -0.000083957 -0.000091458 -0.000001017 -0.000104327 -0.000054152 0.000001384 0.000065285 -0.000033199 0.000043553 -0.000051832 0.000005616 0.000029653 0.000002774 0.000086186 -0.000004251 0.000083387 -0.000026929 -0.000009464 186.98629999999991 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035392 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.98629999999991 0 1 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23578.inp" -scrdir="/scratch/" chk=000035392-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 000035392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000901 0.000317 0.156587 0.041679 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.905945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.9598454436 138 312 138 49 49 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.067740 0.000000 3.244198 3.243842 0.000000 3.752523 3.752880 2.430378 0.000000 5.211423 5.210852 2.426415 2.446537 0.000000 5.964511 5.964414 4.101794 2.347549 2.348159 0.000000 2.784052 2.783741 1.362403 1.359753 2.724887 3.548923 0.000000 4.486524 4.485922 1.376215 2.754712 1.366606 3.566807 2.308770 0.000000 1.863826 1.863862 2.482127 2.414205 4.237115 4.761753 1.512870 3.713122 0.000000 4.849793 4.849216 2.737563 1.382841 1.378102 1.364233 2.300559 2.319909 3.668257 0.000000 5.452405 5.444970 2.460634 4.256676 2.461891 4.809799 3.685100 1.502066 4.942740 3.702746 0.000000 2.421109 2.421156 3.389633 2.470408 4.716782 4.696417 2.160079 4.468835 1.095096 3.849525 5.817523 0.000000 6.374405 6.427262 3.377405 4.762388 2.541833 4.781848 4.456564 2.149837 5.827169 3.912629 1.099624 6.616117 0.000000 5.195163 5.640520 2.701329 4.748898 3.239431 5.533070 3.993697 2.147611 5.072286 4.372332 1.103578 6.020194 1.808935 0.000000 5.824121 5.289299 2.801764 4.739719 3.144732 5.423090 4.052723 2.145922 5.175619 4.300491 1.105550 6.096176 1.799364 1.771425 0.000000 6.813967 6.813848 4.682649 3.272506 2.523166 1.017622 4.358075 3.876510 5.670129 2.060631 4.888183 5.680902 4.629690 5.668326 5.524996 0.000000 6.077639 6.078138 4.684407 2.523087 3.273246 1.017566 3.866127 4.379851 4.832203 2.063454 5.714132 4.533605 5.762968 6.394250 6.297505 1.776204 0.000000 C5H6Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:11,8,9,7,10,1,2,6,3,5,4/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.2/rA:17ClClN2N2N2NC3C3CC3CHHHHHH/rB:;;;;;s3s4;s3s5;s1s2s7;s4s5s6;s8;s9;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 1.1658799 0.5042719 0.4580116 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= 3741 NPrTT= 18392 LenC2= 3390 LenP2D= 11344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.81D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1332.39924306948 -1332.42333613786 -0.024093068381 -1332.54655435813 -0.123218220278 -1332.54929372690 -0.002739368764 -1332.56811521184 -0.018821484940 -1332.56959369259 -0.001478480752 -1332.56970451873 -0.000110826138 -1332.56972993935 -0.000025420617 -1332.56973133444 -0.000001395091 -1332.56972935869 0.000001975744 -1332.56972924851 0.000000110181 -1332.56972935184 -0.000000103329 -1332.56972955838 -0.000000206545 -1332.56972956952 -0.000000011137 -1332.56972956990 -0.000000000379 -1332.56972956996 -0.000000000055 -1332.56972956993 0.000000000026 -1332.56972957 17 1.328208834074e+03 -4.670203583345e+03 1.248465174257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.08D-15 1.85D-09 XBig12= 2.12D+02 8.45D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.08D-15 1.85D-09 XBig12= 1.01D+02 2.17D+00. 51 vectors produced by pass 2 Test12= 8.08D-15 1.85D-09 XBig12= 3.39D-01 9.14D-02. 51 vectors produced by pass 3 Test12= 8.08D-15 1.85D-09 XBig12= 5.04D-04 2.94D-03. 42 vectors produced by pass 4 Test12= 8.08D-15 1.85D-09 XBig12= 1.12D-07 5.30D-05. 11 vectors produced by pass 5 Test12= 8.08D-15 1.85D-09 XBig12= 1.80D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 8.08D-15 1.85D-09 XBig12= 3.88D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.273 -10.652 106.707 0.140 0.206 75.683 216.691 -36.586 212.849 0.301 0.270 137.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.200S Fri May 5 15:39:59 2017 -100.70713 -100.70712 -14.04760 -14.03006 -14.02315 -14.01639 -10.03702 -10.02236 -10.00837 -10.00096 -9.90203 -9.18574 -9.18572 -7.01212 -7.01211 -6.99792 -6.99791 -6.99703 -6.99702 -0.96814 -0.88861 -0.85565 -0.81889 -0.80623 -0.74701 -0.69223 -0.66367 -0.60421 -0.57021 -0.54392 -0.49911 -0.47601 -0.44082 -0.43832 -0.40224 -0.40144 -0.38116 -0.38033 -0.35681 -0.33081 -0.32689 -0.29500 -0.28426 -0.27201 -0.26361 -0.26194 -0.23888 -0.23247 -0.22563 -0.10422 -0.07732 -0.05757 -0.00186 0.04749 0.05895 0.08898 0.09997 0.10507 0.13242 0.14263 0.15581 0.16722 0.17466 0.18085 0.20013 0.22871 0.23499 0.25338 0.26186 0.28066 0.28709 0.29371 0.31826 0.32871 0.34642 0.34864 0.35354 0.36555 0.38613 0.39050 0.41555 0.44186 0.46693 0.48697 0.49018 0.53197 0.53532 0.53955 0.57153 0.58491 0.62463 0.62849 0.63463 0.66787 0.67384 0.69269 0.72765 0.73828 0.73959 0.75771 0.79009 0.80814 0.83038 0.85318 0.89732 0.91264 0.92524 0.95778 1.00350 1.05655 1.07050 1.10984 1.12604 1.18702 1.26157 1.27996 1.36414 1.39892 1.44599 5.87212 5.88602 5.89709 5.89967 5.90406 5.91530 8.64667 8.68063 22.38619 22.41664 22.42807 22.55842 22.62209 31.42280 31.47052 31.50539 31.52990 217.52468 217.55346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N N N C C C C C H H H H H H 0.030889 0.030746 0.006832 -0.083898 -0.075602 -0.572451 0.240230 0.096105 -0.727754 0.020770 -0.744556 0.347854 0.245076 0.249070 0.247853 0.344743 0.344094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N N C C C C C 0.030889 0.030746 0.006832 -0.083898 -0.075602 0.116387 0.240230 0.096105 -0.379900 0.020770 -0.002557 0.00000 1.65022773e+00 -9.07277582e-01 1.67372651e-02 1.22273145e+02 -1.06521294e+01 1.06707316e+02 1.40029535e-01 2.05520212e-01 7.56829336e+01 -9.3783 -8.3344 -0.9233 0.0013 0.0018 0.0024 24.9702 59.0826 80.9299 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 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 24.7048 59.0778 80.9129 134.6859 175.0590 187.7302 200.8925 256.3776 294.6557 326.9908 452.5744 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