Gaussian 09 GINC-KIMIK2065 CBGUSER 000285433 EM64L-G09RevD.01 28-Mar-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 233.42669999999993 0 1 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13625.inp" -scrdir="/scratch/" chk=000285433.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 000285433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 16 16 14 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 7 8 9 8 10 11 14 11 9 10 7 9 11 8 12 10 13 1.8881 1.709 1.3779 0.9977 1.2082 1.3517 1.3621 1.4035 1.4127 1.4746 1.3988 1.0993 1.4114 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 7 7 9 6 6 8 1 1 7 5 5 6 2 2 5 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 10 9 11 11 8 12 12 7 10 10 6 13 13 5 8 8 4 6 6 112.2425 118.7454 119.201 119.1109 121.6881 119.1901 119.6947 121.1152 119.0755 122.6314 118.293 121.8542 116.9133 121.2325 115.661 121.6227 122.7163 119.9789 110.8733 129.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 9 9 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 1 1 7 7 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 4 6 6 13 2 8 8 12 8 12 5 13 5 13 3 4 3 4 1 10 1 10 2 5 2 5 -0.0058 -179.9981 -0.001 -179.9894 -179.9833 -0.0146 -0.0036 179.9972 179.9946 -0.0046 0.01 179.9979 -179.9882 -0.0003 179.9275 -0.064 -0.0743 179.9342 179.987 -0.0108 -0.0137 179.9884 -0.0103 -179.9772 179.9875 0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2850 NPrTT= 14252 LenC2= 2661 LenP2D= 9470. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.46D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01391 0.01705 0.01979 0.01984 0.01995 0.02027 0.02045 0.02058 0.02078 0.02207 0.14729 0.16038 0.16168 0.16773 0.19532 0.23686 0.24023 0.25000 0.25000 0.25017 0.25177 0.25908 0.27520 0.33416 0.33775 0.35556 0.41588 0.43056 0.44350 0.45661 0.48342 0.48923 0.50117 0.54490 0.98492 RFO step: Lambda=-6.99860974D-06. 1 2 3 0.00218145 0.00000743 0.00000000 0.00000606 0.00000364 0.00000364 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.67694 3.41816 2.64473 1.88022 2.36887 2.56893 2.53905 2.68101 2.67735 2.81177 2.65881 2.06699 2.68475 2.06478 1.90709 2.08355 2.06724 2.06937 2.14657 2.08246 2.08405 2.11667 2.07988 2.14392 2.05938 2.12848 2.04096 2.11375 2.03011 2.10781 2.14526 2.14141 1.95506 2.18671 0.00098 3.14044 0.00002 3.14153 3.14155 0.00003 0.00006 -3.14156 -3.14153 0.00003 -0.00007 -3.14158 3.14153 0.00002 -3.14046 -0.00107 0.00112 3.14052 3.14159 -0.00002 0.00003 -3.14158 0.00003 3.14155 -3.14154 -0.00003 -0.00070 0.00028 -0.00059 -0.00008 -0.00116 0.00034 -0.00059 -0.00011 -0.00010 0.00006 0.00012 0.00008 0.00044 -0.00008 0.00039 0.00003 0.00007 0.00005 -0.00012 0.00023 -0.00026 0.00003 0.00017 0.00030 -0.00047 -0.00017 0.00000 0.00016 0.00007 -0.00038 0.00031 -0.00028 0.00010 0.00018 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00007 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00298 -0.00062 0.00013 0.00050 0.00036 -0.00140 0.00042 -0.00039 -0.00068 -0.00014 -0.00005 -0.00012 0.00012 -0.00045 0.00018 0.00043 -0.00003 -0.00039 -0.00022 -0.00018 0.00039 0.00002 0.00042 -0.00044 -0.00063 0.00038 0.00025 0.00001 -0.00070 0.00069 -0.00050 0.00045 0.00005 0.00017 -0.00017 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00024 -0.00011 0.00025 -0.00010 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00332 0.00027 -0.00089 -0.00021 -0.00121 0.00052 -0.00080 -0.00036 -0.00003 0.00062 0.00031 0.00026 0.00112 -0.00039 0.00267 0.00003 0.00004 0.00016 -0.00021 0.00117 -0.00142 0.00025 0.00075 0.00110 -0.00185 -0.00050 -0.00035 0.00086 0.00034 -0.00145 0.00111 -0.00092 0.00043 0.00051 -0.00484 0.00541 -0.00013 0.00023 0.00018 -0.00004 -0.00026 -0.00008 -0.00034 -0.00016 0.00028 -0.00009 0.00037 -0.00001 -0.00526 0.00530 -0.00534 0.00522 0.00006 0.00010 -0.00013 -0.00008 -0.00014 0.00009 -0.00018 0.00005 -0.00388 0.00325 -0.00151 -0.00008 -0.00071 0.00089 -0.00220 0.00006 -0.00042 -0.00007 0.00018 0.00020 0.00100 -0.00027 0.00222 0.00020 0.00047 0.00013 -0.00060 0.00096 -0.00160 0.00064 0.00077 0.00152 -0.00229 -0.00113 0.00003 0.00111 0.00035 -0.00214 0.00180 -0.00143 0.00086 0.00055 -0.00466 0.00523 -0.00013 0.00022 0.00017 -0.00004 -0.00026 -0.00008 -0.00033 -0.00015 0.00027 -0.00009 0.00034 -0.00002 -0.00502 0.00519 -0.00510 0.00512 0.00007 0.00011 -0.00011 -0.00007 -0.00013 0.00008 -0.00017 0.00004 3.67305 3.42142 2.64323 1.88014 2.36816 2.56982 2.53685 2.68107 2.67693 2.81170 2.65898 2.06719 2.68575 2.06450 1.90931 2.08375 2.06771 2.06949 2.14598 2.08342 2.08245 2.11732 2.08065 2.14544 2.05709 2.12735 2.04099 2.11485 2.03046 2.10567 2.14706 2.13998 1.95591 2.18726 -0.00368 -3.13751 -0.00011 -3.14143 -3.14146 -0.00001 -0.00019 3.14155 3.14133 -0.00012 0.00021 3.14152 -3.14131 0.00000 3.13770 0.00412 -0.00397 -3.13755 -3.14153 0.00009 -0.00009 3.14153 -0.00010 -3.14155 3.14147 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001164 0.000261 0.009850 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.561898e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 7 8 9 8 10 11 14 11 9 10 7 9 11 8 12 10 13 1.9458 1.8088 1.3995 0.995 1.2536 1.3594 1.3436 1.4187 1.4168 1.4879 1.407 1.0938 1.4207 1.0926 -DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 11 9 7 7 9 6 6 8 1 1 7 5 5 6 2 2 5 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 10 9 11 11 8 12 12 7 10 10 6 13 13 5 8 8 4 6 6 109.2683 119.3784 118.4443 118.5661 122.9897 119.3161 119.4074 121.2765 119.1685 122.8377 117.9939 121.9528 116.9384 121.1089 116.3166 120.7688 122.9146 122.6939 112.0165 125.2894 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 14 14 10 10 9 9 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 1 1 7 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 4 6 6 13 2 8 8 12 8 12 5 13 5 13 3 4 3 4 1 10 1 10 2 5 2 0.0561 -180.0661 0.0011 -180.0034 -180.0026 0.0017 0.0037 180.0019 180.0034 0.0016 -0.0038 180.0009 -180.0035 0.0013 180.0648 -0.0613 0.0644 -180.0616 -180.0002 -0.0011 0.0016 180.0007 0.0019 -180.0026 180.0028 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.42669999999993 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.328330 0.000000 6.479924 6.530999 0.000000 5.583073 6.777385 2.240998 0.000000 4.184225 2.606165 4.060142 4.832343 0.000000 4.156119 4.459973 2.349617 2.425613 2.416332 0.000000 2.844041 4.005461 3.651309 2.934425 2.811914 1.403512 0.000000 1.888087 2.728046 4.765247 4.328771 2.434224 2.416939 1.398832 0.000000 4.663081 3.873469 2.708941 3.667810 1.351736 1.412732 2.429065 2.774997 0.000000 2.903602 1.709010 4.886755 5.079432 1.362085 2.752374 2.412548 1.411408 2.335246 0.000000 5.318438 5.934182 1.377882 1.208220 3.766680 1.474550 2.481496 3.762294 2.521635 4.226912 0.000000 2.970305 4.905715 4.031408 2.652913 3.911072 2.169543 1.099297 2.180473 3.426855 3.423079 2.686214 0.000000 5.765805 4.700836 2.380811 3.984925 2.096228 2.197505 3.439228 3.877798 1.103183 3.320253 2.776839 4.352783 0.000000 7.285767 7.517991 0.997682 2.362466 5.057819 3.240094 4.441857 5.647662 3.706602 5.860681 1.983593 4.643203 3.319667 0.000000 1.1280924 0.4139297 0.3028173 -10.02566 -9.99890 -9.97605 -9.96513 -9.96317 -9.21400 -7.03951 -7.02644 -7.02451 -1.05602 -0.96799 -0.92674 -0.83421 -0.81515 -0.76736 -0.71607 -0.64012 -0.61512 -0.57344 -0.51468 -0.49496 -0.46794 -0.43917 -0.43151 -0.42330 -0.41278 -0.40300 -0.38147 -0.36049 -0.33168 -0.32777 -0.30299 -0.29868 -0.27657 -0.27622 -0.26228 -0.24839 -0.24184 -0.11818 -0.09475 -0.06037 -0.02666 0.01123 0.02370 0.04069 0.04473 0.04970 0.07142 0.10308 0.12904 0.14842 0.16767 0.17545 0.19068 0.20257 0.22800 0.23855 0.26548 0.27496 0.29281 0.31271 0.31477 0.32999 0.33850 0.35625 0.35817 0.37448 0.38889 0.40170 0.41054 0.41601 0.42131 0.44336 0.45261 0.46314 0.48808 0.49927 0.56654 0.57865 0.60358 0.60735 0.60776 0.64604 0.64617 0.67901 0.68931 0.70821 0.72881 0.75258 0.77606 0.79183 0.81311 0.85285 0.90564 0.91525 0.96178 0.99462 1.04200 1.07935 1.17325 1.24122 1.30694 1.42027 1.55645 1.71088 5.85052 5.87598 5.88933 7.90324 8.91957 22.23474 22.42069 22.52071 22.55651 22.61507 22.70853 31.49028 41.44346 41.53050 217.77268 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 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 -100.73293 -18.82466 -18.78637 -14.04122 -10.06003 -10.02566 -9.99890 -9.97605 -9.96513 -9.96317 -9.21400 -7.03951 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21509 0.79965 1.20894 1.10078 1.35666 0.36320 0.29163 0.53019 0.01561 0.01189 0.01858 0.74384 1.22400 0.97483 1.00917 1.09922 0.90535 1.78418 1.80305 1.80121 0.22792 0.22647 0.22733 0.69695 0.93693 0.90491 0.50636 0.89987 0.92706 1.13229 0.85946 0.94837 0.88121 1.02925 1.17202 1.26691 0.24987 0.38314 0.51737 1.13245 0.85921 0.97354 0.84012 1.24994 1.13876 1.02044 0.37408 0.26220 0.36086 1.15976 0.83030 0.89059 0.73672 0.95920 1.12631 0.84003 -0.10896 0.21454 0.28001 1.17429 0.81397 0.75896 0.40799 0.89721 0.93004 0.81143 -0.05751 -0.23619 0.24335 1.17440 0.81394 0.76018 0.52851 0.91246 0.96976 0.72902 -0.06169 0.17416 0.18019 1.17441 0.81400 0.74260 0.64533 0.89966 0.84470 0.83427 -0.03712 -0.09992 0.27463 1.17442 0.81403 0.76762 0.55999 0.88586 0.96273 0.73165 0.15066 0.17781 0.18890 1.17434 0.81405 0.75918 0.58777 0.84347 0.91205 0.82599 -0.00341 0.16220 0.22120 1.17453 0.81386 0.80885 0.17967 0.92028 0.82393 0.74648 0.14123 0.09537 0.16133 0.50282 0.20148 0.50495 0.19968 0.46681 0.14030 -1.8490 -0.1386 0.0014 1.8542 -73.7036 -82.6985 -78.5175 -9.5181 -0.0044 -0.0067 4.6030 -4.3920 -0.2110 -9.5181 -0.0044 -0.0067 -181.3504 27.9678 -0.0450 -39.4356 35.3059 0.0168 -47.7961 14.0985 -0.0037 0.0163 -2288.3295 -919.8083 -85.9268 -27.8262 -0.2814 38.2872 0.0626 -0.1943 0.0990 -602.4838 -448.4331 -174.4793 -0.0233 -0.0532 36.7607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.42669999999993 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.402114 0.000000 6.595377 6.706691 0.000000 5.576364 6.871814 2.329239 0.000000 4.232117 2.689234 4.145353 4.862319 0.000000 4.233504 4.576375 2.394554 2.437289 2.427734 0.000000 2.904146 4.106038 3.702796 2.899083 2.813542 1.418731 0.000000 1.945751 2.814163 4.832764 4.304132 2.428626 2.438668 1.406979 0.000000 4.728256 3.972776 2.786137 3.713827 1.359419 1.416793 2.436163 2.782515 0.000000 2.966876 1.808814 4.958923 5.080846 1.343609 2.768532 2.423734 1.420709 2.333539 0.000000 5.394210 6.064245 1.399533 1.253552 3.801082 1.487925 2.499105 3.790307 2.552816 4.256434 0.000000 3.021399 4.997242 4.062338 2.580896 3.907238 2.175577 1.093804 2.184939 3.428436 3.430992 2.690669 0.000000 5.820127 4.780798 2.466653 4.060262 2.094680 2.191069 3.438797 3.874530 1.092633 3.304323 2.808917 4.348999 0.000000 7.353015 7.677645 0.994968 2.407755 5.137739 3.255816 4.450469 5.678571 3.778323 5.912555 1.966641 4.621378 3.426753 0.000000 1.0868000 0.4024200 0.2936773 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2850 NPrTT= 14252 LenC2= 2654 LenP2D= 9410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.58D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -908.239260630390 -908.174958865309 0.064301765081 -908.374901168637 -0.199942303328 -908.324157469626 0.050743699011 -908.431986433876 -0.107828964250 -908.439736439057 -0.007750005180 -908.440746282464 -0.001009843407 -908.440907373922 -0.000161091458 -908.440911701130 -0.000004327208 -908.440913405976 -0.000001704846 -908.440913489223 -0.000000083247 -908.440913501867 -0.000000012643 -908.440913503054 -0.000000001188 -908.440913503098 -0.000000000043 -908.440913503119 -0.000000000022 -908.440913503 15 8.968650813615e+02 -3.360682346007e+03 9.431484958404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078828. IVT= 66953 IEndB= 66953 NGot= 402653184 MDV= 371574482 LenX= 371574482 LenY= 371558416 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.27448849e-01 -5.45418770e-02 5.66375184e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 17 8 8 7 6 6 6 6 6 6 1 1 1 0.014373299 -0.017115929 0.000005715 0.043808119 0.009881375 -0.000003845 -0.010705953 0.027452394 0.000021116 -0.021295669 -0.069029423 -0.000064965 0.005314833 -0.003262379 -0.000015237 -0.002838399 0.001415713 -0.000004365 -0.003855820 -0.008691728 -0.000007177 -0.007076978 0.006577172 -0.000016670 -0.003557572 0.007749402 -0.000022360 -0.038777130 0.005117928 0.000041748 0.014195417 0.045777262 0.000059503 0.000777877 0.003295546 0.000000403 0.004148096 -0.006178227 0.000011284 0.005489881 -0.002989104 -0.000005148 0.069029423 0.017485660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.451053558593 -908.451130247445 -0.000076688852 -908.451091663363 0.000038584082 -908.451147172910 -0.000055509547 -908.451150956719 -0.000003783809 -908.451151015584 -0.000000058866 -908.451151059503 -0.000000043919 -908.451151062832 -0.000000003329 -908.451151063151 -0.000000000319 -908.451151063205 -0.000000000054 -908.451151063214 -0.000000000009 -908.451151063 11 8.963506246729e+02 -3.340932853577e+03 9.335831261271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078828. IVT= 66953 IEndB= 66953 NGot= 402653184 MDV= 371574482 LenX= 371574482 LenY= 371558416 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= 7875 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 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 -100.726372 -18.837571 -18.793403 -14.048855 -10.068685 -10.033307 -10.007157 -9.983400 -9.971986 -9.970457 -9.205274 -7.031284 -7.017806 -7.016217 -1.043443 -0.963770 -0.928371 -0.813918 -0.803972 -0.763412 -0.718862 -0.644618 -0.617157 -0.575177 -0.513824 -0.496659 -0.463879 -0.435722 -0.434238 -0.424179 -0.408099 -0.402778 -0.379155 -0.366034 -0.326259 -0.323614 -0.302084 -0.297649 -0.277065 -0.273933 -0.266629 -0.252581 -0.247198 -0.126750 -0.100725 -0.079795 -0.038367 -0.024258 0.017443 0.041035 0.043518 0.047332 0.062776 0.098281 0.123667 0.128603 0.163051 0.174170 0.184478 0.195313 0.226760 0.231849 0.259670 0.274395 0.288978 0.309185 0.309767 0.325803 0.328839 0.353472 0.354944 0.365968 0.386476 0.397699 0.400715 0.414234 0.415788 0.437555 0.452948 0.453177 0.474517 0.499046 0.552128 0.564437 0.587937 0.600111 0.604433 0.636060 0.643126 0.681789 0.686356 0.698750 0.729105 0.745965 0.768506 0.795610 0.809732 0.849831 0.886810 0.912996 0.963107 0.990392 1.037218 1.072316 1.146960 1.234223 1.298735 1.413413 1.556900 1.694432 5.856857 5.880948 5.895873 7.669356 8.866372 22.226143 22.408876 22.508132 22.545243 22.604929 22.690494 31.481061 41.432883 41.515191 217.716130 137.016794 29.116101 29.117058 22.045246 15.956862 15.956511 15.956694 15.954535 15.953395 15.953733 21.398240 20.478711 20.497129 20.498738 2.509411 2.845260 1.866872 1.719942 1.934943 1.693620 1.612992 2.012718 1.594076 1.874361 1.512009 1.490953 1.875195 2.376886 1.326073 1.290324 1.377614 1.645751 1.613567 2.304902 1.113324 1.687428 2.366918 1.834275 1.654309 1.424420 2.352041 1.346966 2.018415 1.902797 1.622850 1.631805 2.159803 2.780940 1.588926 0.474677 0.411339 0.362807 1.797666 1.535965 1.788952 2.266512 1.592523 1.201479 1.874146 1.687644 1.238244 1.477190 1.198804 1.287985 1.377813 1.871863 1.347984 1.827808 2.231605 1.435052 2.514242 2.374410 2.396184 1.538665 1.994980 1.384429 1.737967 2.726987 1.115128 1.525402 2.064383 2.486802 3.321571 3.223334 2.513922 2.164267 2.286259 2.590103 2.085035 3.081786 2.329817 2.811905 2.864282 2.697112 2.624814 2.431784 3.109215 2.531062 2.634541 2.902994 2.920032 2.970813 2.951869 3.194042 3.348886 2.753154 3.042896 3.870366 4.827525 5.175864 16.516443 16.500398 16.569277 4.891450 33.450494 57.405454 57.405925 57.400018 57.396615 57.390124 57.384726 80.068752 105.853589 105.841289 561.952346 8.963506246729D+02 PT295.800S 2018-03-28T23:43:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O O N C C C C C C H H H 0.087770 0.101347 -0.439891 -0.211606 0.071503 0.256460 -0.180924 -0.092558 -0.413675 -0.296840 0.134454 0.295700 0.295374 0.392887 0.00000 -10.03331 -10.00716 -9.98340 -9.97199 -9.97046 -9.20527 -7.03128 -7.01781 -7.01622 -1.04344 -0.96377 -0.92837 -0.81392 -0.80397 -0.76341 -0.71886 -0.64462 -0.61716 -0.57518 -0.51382 -0.49666 -0.46388 -0.43572 -0.43424 -0.42418 -0.40810 -0.40278 -0.37916 -0.36603 -0.32626 -0.32361 -0.30208 -0.29765 -0.27707 -0.27393 -0.26663 -0.25258 -0.24720 -0.12675 -0.10072 -0.07979 -0.03837 -0.02426 0.01744 0.04103 0.04352 0.04733 0.06278 0.09828 0.12367 0.12860 0.16305 0.17417 0.18448 0.19531 0.22676 0.23185 0.25967 0.27439 0.28898 0.30918 0.30977 0.32580 0.32884 0.35347 0.35494 0.36597 0.38648 0.39770 0.40072 0.41423 0.41579 0.43755 0.45295 0.45318 0.47452 0.49905 0.55213 0.56444 0.58794 0.60011 0.60443 0.63606 0.64313 0.68179 0.68636 0.69875 0.72911 0.74596 0.76851 0.79561 0.80973 0.84983 0.88681 0.91300 0.96311 0.99039 1.03722 1.07232 1.14696 1.23422 1.29873 1.41341 1.55690 1.69443 5.85686 5.88095 5.89587 7.66936 8.86637 22.22614 22.40888 22.50813 22.54524 22.60493 22.69049 31.48106 41.43288 41.51519 217.71613 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21684 0.79240 1.20413 1.08894 1.35754 0.37538 0.30032 0.53828 0.01592 0.01111 0.01934 0.74386 1.22398 0.97512 1.00956 1.09913 0.91129 1.78265 1.80287 1.80145 0.22864 0.22688 0.22764 0.66965 0.92984 0.90397 0.54714 0.92398 0.94862 1.13236 0.85938 0.95341 0.89167 1.02531 1.15397 1.26730 0.24362 0.38652 0.51483 1.13255 0.85913 0.97780 0.86152 1.26494 1.08846 1.01556 0.40421 0.25857 0.37322 1.15972 0.83035 0.88857 0.72895 0.95785 1.13286 0.84546 -0.11134 0.20486 0.28119 1.17433 0.81399 0.75890 0.42272 0.89052 0.92468 0.80534 -0.07180 -0.22354 0.24480 1.17442 0.81396 0.76198 0.53309 0.90667 0.97011 0.72439 -0.06698 0.17657 0.18306 1.17449 0.81401 0.74379 0.65798 0.88722 0.82942 0.82330 -0.03858 -0.09132 0.26826 1.17442 0.81404 0.76788 0.55363 0.87797 0.96637 0.73473 0.15529 0.17330 0.19016 1.17443 0.81409 0.75262 0.63333 0.81826 0.90111 0.81215 0.00349 0.14986 0.21642 1.17462 0.81389 0.80708 0.22896 0.90163 0.81367 0.73096 0.13839 0.08391 0.17203 0.50373 0.19325 0.50968 0.19401 0.46963 0.13597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O O N C C C C C C H H H 0.079799 0.043746 -0.428360 -0.235958 0.081518 0.260043 -0.177250 -0.068575 -0.407788 -0.275751 0.134851 0.303020 0.296302 0.394403 0.00000 -9.60246875e-01 6.92046061e-04 8.33283943e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4407 0.0018 0.0002 2.4407 -74.8537 -82.8924 -78.9377 -9.6389 0.0047 -0.0006 4.0409 -3.9978 -0.0431 -9.6389 0.0047 -0.0006 -194.6773 30.3496 -0.0115 -39.4954 32.8027 -0.0347 -49.4293 14.7456 -0.0017 0.0060 -2371.3552 -945.0809 -86.7648 -24.3220 0.2001 38.3800 0.0420 0.0526 0.0409 -627.0400 -465.8649 -179.7622 -0.0155 0.0210 37.5046 0 -908.4511511 9.555E-9 4.96E-4 3.0043106,-2.9722534,-0.0320573,-7.1662686,0.0034841,-0.0004443 C01 [X(C6H3Br1Cl1N1O2)] -0.9602469 0.000692 0.0000833 @ -0.000458234 0.000527063 0.000000145 0.000297420 -0.000051400 0.000003039 0.000045218 -0.000889325 0.000071241 0.000306641 0.001131308 0.000097239 0.000782918 -0.000417727 -0.000005119 0.000220247 -0.000194364 0.000075442 0.000051392 0.000516244 0.000010732 0.001033638 -0.001383885 -0.000005996 -0.000679845 0.000015795 0.000016983 -0.001132044 0.001062258 -0.000007248 -0.000444221 -0.000474237 -0.000258683 -0.000150787 -0.000024993 0.000000182 0.000104301 -0.000024171 -0.000003667 0.000023354 0.000207437 0.000005709 233.42669999999993 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000285433 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H3BrClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.42669999999993 0 1 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13948.inp" -scrdir="/scratch/" chk=000285433-Freq.chk nprocshared=4 mem=3GB #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 000285433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 16 16 14 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 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 (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| 0.001431 0.000503 0.004317 0.001657 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.030670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.5479440745 125 283 125 43 43 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.42669999999993 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.402113 0.000000 6.595377 6.706691 0.000000 5.576364 6.871814 2.329239 0.000000 4.232117 2.689235 4.145353 4.862319 0.000000 4.233504 4.576376 2.394553 2.437289 2.427734 0.000000 2.904146 4.106038 3.702796 2.899083 2.813543 1.418732 0.000000 1.945750 2.814163 4.832764 4.304132 2.428626 2.438669 1.406979 0.000000 4.728255 3.972777 2.786137 3.713827 1.359419 1.416793 2.436163 2.782515 0.000000 2.966876 1.808815 4.958923 5.080846 1.343609 2.768532 2.423735 1.420709 2.333539 0.000000 5.394210 6.064246 1.399533 1.253551 3.801082 1.487924 2.499105 3.790308 2.552816 4.256434 0.000000 3.021399 4.997242 4.062338 2.580896 3.907237 2.175577 1.093803 2.184939 3.428436 3.430992 2.690669 0.000000 5.820127 4.780799 2.466654 4.060262 2.094680 2.191070 3.438797 3.874530 1.092633 3.304323 2.808917 4.349000 0.000000 7.353015 7.677646 0.994969 2.407754 5.137740 3.255816 4.450469 5.678571 3.778323 5.912556 1.966641 4.621378 3.426754 0.000000 C6H3BrClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.42669999999993 AuxInfo=1/0/N:7,9,6,8,10,11,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1/rA:14BrClOO1N2C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s7;s5s6;s2s5s8;s3s4s6;s7;s9;s3;/rC:;;;;;;;;;;;;;; 1.0868002 0.4024200 0.2936773 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= 2850 NPrTT= 14252 LenC2= 2654 LenP2D= 9410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.58D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -908.257502292871 -907.636623552041 0.620878740829 -908.109639381064 -0.473015829022 -908.426275425342 -0.316636044278 -908.433602484219 -0.007327058878 -908.449610991720 -0.016008507501 -908.450743310349 -0.001132318628 -908.451064733789 -0.000321423440 -908.451075045960 -0.000010312172 -908.451079765469 -0.000004719509 -908.451080219452 -0.000000453983 -908.451080293102 -0.000000073650 -908.451080294237 -0.000000001135 -908.451080294347 -0.000000000110 -908.451080294368 -0.000000000021 -908.451080294370 -0.000000000002 -908.451080294 16 8.963506985340e+02 -3.340932986815e+03 9.335832639120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079028. IVT= 67153 IEndB= 67153 NGot= 402653184 MDV= 371574282 LenX= 371574282 LenY= 371558216 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652915 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32018811. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 44 vectors produced by pass 0 Test12= 7.84D-15 2.22D-09 XBig12= 3.78D+02 1.05D+01. AX will form 44 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.84D-15 2.22D-09 XBig12= 1.42D+02 2.61D+00. 42 vectors produced by pass 2 Test12= 7.84D-15 2.22D-09 XBig12= 1.05D+00 2.44D-01. 42 vectors produced by pass 3 Test12= 7.84D-15 2.22D-09 XBig12= 2.44D-03 7.43D-03. 41 vectors produced by pass 4 Test12= 7.84D-15 2.22D-09 XBig12= 8.84D-07 1.26D-04. 14 vectors produced by pass 5 Test12= 7.84D-15 2.22D-09 XBig12= 7.39D-11 1.46D-06. 2 vectors produced by pass 6 Test12= 7.84D-15 2.22D-09 XBig12= 2.15D-14 5.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 227 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.524 -0.226 112.082 -0.003 -0.007 36.782 313.478 -1.639 255.366 -0.011 -0.010 51.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT357S 2018-03-28T23:45:36.000+02:00 -100.72637 -18.83757 -18.79340 -14.04885 -10.06868 -10.03331 -10.00716 -9.98340 -9.97198 -9.97045 -9.20527 -7.03128 -7.01780 -7.01621 -1.04344 -0.96377 -0.92837 -0.81392 -0.80397 -0.76341 -0.71886 -0.64462 -0.61716 -0.57518 -0.51382 -0.49666 -0.46388 -0.43572 -0.43424 -0.42418 -0.40810 -0.40278 -0.37915 -0.36603 -0.32626 -0.32361 -0.30208 -0.29764 -0.27707 -0.27392 -0.26663 -0.25258 -0.24719 -0.12675 -0.10073 -0.07979 -0.03836 -0.02426 0.01744 0.04104 0.04349 0.04733 0.06278 0.09828 0.12367 0.12859 0.16306 0.17415 0.18448 0.19529 0.22673 0.23186 0.25966 0.27444 0.28900 0.30922 0.30973 0.32576 0.32884 0.35346 0.35494 0.36597 0.38649 0.39771 0.40069 0.41423 0.41579 0.43754 0.45294 0.45309 0.47452 0.49906 0.55213 0.56444 0.58794 0.60010 0.60443 0.63607 0.64313 0.68180 0.68636 0.69872 0.72916 0.74601 0.76850 0.79563 0.80973 0.84983 0.88681 0.91299 0.96313 0.99038 1.03719 1.07232 1.14685 1.23418 1.29871 1.41342 1.55691 1.69445 5.85689 5.88101 5.89591 7.66936 8.86639 22.22614 22.40888 22.50813 22.54524 22.60493 22.69050 31.48106 41.43288 41.51519 217.71614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O O N C C C C C C H H H 0.079763 0.043793 -0.428346 -0.235975 0.081494 0.260165 -0.177221 -0.068538 -0.407885 -0.275800 0.134810 0.302985 0.296363 0.394391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl O O N C C C C C C 0.079763 0.043793 -0.033955 -0.235975 0.081494 0.260165 0.125764 -0.068538 -0.111522 -0.275800 0.134810 0.00000 -9.35358473e-01 -2.16031669e-01 8.39370345e-05 1.66524248e+02 -2.26012452e-01 1.12082151e+02 -2.95801672e-03 -6.96302659e-03 3.67822847e+01 -9.0413 0.0017 0.0017 0.0018 0.4725 8.4390 59.7063 76.4304 125.7957 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 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 59.6353 76.4266 125.7942 144.2724 161.3507 261.5104 281.1333 297.1667 376.3774 448.8623 487.3000 503.0429 506.3609 609.0863 623.5305 636.3004 709.8979 746.4174 810.8461 945.7160 951.4404 990.3127 1040.7954 1121.6462 1145.0856 1212.7289 1323.7239 1327.2425 1351.1866 1410.1950 1515.9029 1564.1912 1641.7412 3173.3289 3181.9216 3528.7488 14.0296 8.3228 14.1355 5.7884 22.4754 11.5151 7.4417 15.9030 10.7722 4.5580 8.6106 3.2604 6.6028 1.3054 7.3467 5.8157 8.9381 4.1726 9.8675 1.4893 1.4142 6.6105 3.3290 5.1634 1.5848 1.9270 4.2025 2.9414 2.6508 3.3189 8.7559 6.2537 9.1543 1.0935 1.0938 1.0643 0.0294 0.0286 0.1318 0.0710 0.3447 0.4640 0.3465 0.8274 0.8991 0.5411 1.2047 0.4861 0.9975 0.2853 1.6829 1.3873 2.6539 1.3697 3.8224 0.7848 0.7542 3.8197 2.1247 3.8273 1.2243 1.6698 4.3386 3.0528 2.8514 3.8886 11.8548 9.0150 14.5373 6.4880 6.5245 7.8086 1.4660 0.1569 0.8979 0.0554 0.1437 0.6581 0.4257 0.3392 2.0623 1.9867 76.6588 24.3157 16.8899 130.8799 2.8115 22.1226 11.5218 35.2032 56.9494 14.5225 11.0279 39.9135 231.1676 207.4450 57.8207 7.3552 30.2605 169.7807 93.6729 62.4870 0.4689 73.4923 275.5990 4.1682 0.5308 63.6503 35 17 8 8 7 6 6 6 6 6 6 1 1 1 0.00 0.00 0.11 0.00 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8 7 6 6 6 6 6 6 1 1 1 78.91834 34.96885 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 234.90357 1660.60080 4484.72086 6145.32149 0.99981 0.01974 3.0E-5 -0.01974 0.99981 1.0E-4 -2.0E-5 -1.0E-4 1.0 asymmetric 1 0.05216 0.01931 0.01409 1.08680 0.40242 0.29368 211088.4 85.80 109.96 180.99 207.58 232.15 376.25 404.49 427.56 541.52 645.81 701.12 723.77 728.54 876.34 897.12 915.49 1021.38 1073.93 1166.63 1360.67 1368.91 1424.84 1497.47 1613.80 1647.52 1744.84 1904.54 1909.60 1944.05 2028.95 2181.04 2250.52 2362.10 4565.71 4578.07 5077.08 0.080399 0.090392 0.091336 0.042731 -908.370681 -908.360688 -908.359744 -908.408350 56.722 35.509 102.299 0.000 0.000 0.000 0.889 2.981 42.264 0.889 2.981 32.193 54.944 29.548 27.842 1 0.597 1.974 4.469 2 0.599 1.965 3.981 3 0.611 1.927 3.009 4 0.616 1.909 2.746 5 0.622 1.890 2.534 6 0.669 1.743 1.652 7 0.681 1.709 1.527 8 0.691 1.679 1.433 9 0.747 1.520 1.054 10 0.808 1.363 0.799 11 0.843 1.278 0.691 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