! easymecp: with_freq=yes
%nprocshared=12
%mem=24GB
%chk=MECP5-Cl-trans{1,3}.chk
#p force guess(read) scrf=(smd,solvent=dichloromethane) nosymm pop=full gfinput gfprint UB3LYP/genecp EmpiricalDispersion=GD3 scf=(maxcyc=400,xqc)

MECP in intermediate with Cl trans

0 {1,3}
  6     -0.7706290      0.0472023     -0.0209318
  6     -0.3418769     -0.7144780     -1.2544793
  6      0.3602453      0.1017405      0.9844287
  6     -1.1547118      1.4388459     -0.4861418
  6     -1.6203249      1.8192532     -1.7302342
  1     -1.7818875      1.2804076     -2.6512926
  6     -1.0369738     -1.6421398     -1.9919629
  1     -1.9804783     -2.1390150     -1.8366058
  6      0.4471504     -0.4222421      2.2545252
  1     -0.2491114     -0.9657369      2.8729035
  7      1.6996187     -0.1007837      2.6662494
  7     -1.8300833      3.1477063     -1.6181040
  7     -0.2722815     -1.8368847     -3.0970921
  7     -1.1060788      2.5455376      0.3094763
  7     -1.5083786      3.5826252     -0.3784555
  7      0.8279941     -1.0790409     -3.0683740
  7      0.7862883     -0.3989483     -1.9499962
  7      1.5535303      0.6874438      0.6964362
  7      2.3667154      0.5666041      1.7181535
 29      2.3454899      0.8821213     -1.3399481
  8     -1.8653356     -0.6953216      0.5174794
  6     -2.7611841      0.0238911      1.3687552
  1     -3.3879955      0.7212461      0.7991658
  1     -3.3968467     -0.7347199      1.8320181
  1     -2.2332890      0.5811453      2.1512693
  6     -0.6671346     -2.4892617     -4.3492549
  1      0.2539977     -2.6306088     -4.9203216
  1     -1.0867035     -3.4673708     -4.1060492
  6     -2.2074591      4.0909653     -2.6707808
  1     -3.1825315      3.7958350     -3.0672944
  1     -2.3224226      5.0574012     -2.1709742
  6      2.3626800     -0.4396578      3.9245486
  1      2.8053307      0.4788471      4.3175086
  1      1.5717045     -0.7488505      4.6137557
  6     -1.6640984     -1.6247786     -5.1012029
  6     -1.4208060     -0.2537542     -5.2746565
  6     -2.8313959     -2.1845407     -5.6291999
  6     -2.3341337      0.5425992     -5.9660279
  1     -0.5129084      0.1889765     -4.8775370
  6     -3.7428772     -1.3873022     -6.3294832
  1     -3.0318394     -3.2444763     -5.4923713
  6     -3.4989739     -0.0224650     -6.4960855
  1     -2.1271881      1.6013564     -6.0940756
  1     -4.6451602     -1.8334932     -6.7383387
  1     -4.2097673      0.5982692     -7.0348009
  6      3.4148846     -1.5243852      3.7734150
  6      4.4448607     -1.5954112      4.7209596
  6      3.3732360     -2.4607903      2.7345639
  6      5.4135614     -2.5974164      4.6388313
  1      4.4906599     -0.8600626      5.5214075
  6      4.3460222     -3.4595754      2.6504911
  1      2.6164228     -2.3936530      1.9598724
  6      5.3662742     -3.5338714      3.6009935
  1      6.2106578     -2.6387181      5.3770790
  1      4.3162589     -4.1636370      1.8234666
  1      6.1292789     -4.3037846      3.5255668
  6     -1.1667639      4.1533444     -3.7723894
  6     -1.5643315      4.2426999     -5.1116492
  6      0.1980957      4.1423017     -3.4594228
  6     -0.6072845      4.3334835     -6.1277434
  1     -2.6229094      4.2426009     -5.3604506
  6      1.1526134      4.2301477     -4.4729154
  1      0.5289107      4.0502763     -2.4290074
  6      0.7533373      4.3290068     -5.8100598
  1     -0.9259991      4.4011944     -7.1646304
  1      2.2053779      4.2098171     -4.2066433
  1      1.4984514      4.3928516     -6.5987705
  7      3.9444476     -0.1861664     -1.8997899
 16      4.0564702     -1.7472782     -1.3826265
  8      2.8810233     -2.0252859     -0.5303143
  8      4.3694979     -2.7116793     -2.4663642
  6      5.4947046     -1.6610031     -0.3142951
  6      5.4561828     -0.7692972      0.7658170
  6      6.6236886     -2.4377429     -0.5648541
  6      6.5586339     -0.6731546      1.6039290
  1      4.5684210     -0.1743608      0.9513990
  6      7.7245271     -2.3300242      0.2908970
  1      6.6379793     -3.1182529     -1.4099836
  6      7.7082522     -1.4537607      1.3839494
  1      6.5266464      0.0066433      2.4521418
  1      8.6061070     -2.9391885      0.1054237
  6      8.8786139     -1.3519808      2.3295926
  1      8.5876808     -1.6684367      3.3399397
  1      9.7153062     -1.9801982      2.0076500
  1      9.2338002     -0.3167151      2.4083326
 17      2.9593745      3.1537557     -1.4092712
  6      3.7954469      0.7987989     -4.0552998
  6      4.7614736      0.1893417     -3.0791185
  1      5.2200027     -0.7032127     -3.5175913
  1      3.5656478      1.8495902     -3.8882186
  6      3.1118322      0.1313683     -5.0941758
  6      3.2543553     -1.2638168     -5.3544691
  6      2.2237087      0.8762467     -5.9267129
  6      2.5561157     -1.8613184     -6.3943808
  1      3.8745917     -1.8697946     -4.7038352
  6      1.5340001      0.2672313     -6.9638470
  1      2.0844714      1.9335415     -5.7253891
  6      1.6941233     -1.1056663     -7.2052754
  1      2.6686837     -2.9269325     -6.5745015
  1      0.8556493      0.8537306     -7.5771077
  1      1.1420236     -1.5842510     -8.0094310
  6      5.8548654      1.1774821     -2.6672011
  1      6.5481893      0.6988514     -1.9678191
  1      6.4153356      1.5124076     -3.5498316
  1      5.4057302      2.0476524     -2.1777707

-Cu -Co -Ag 0
LANL2DZ
****
-N -C -H -O -Cl -S -B -F -Br 0
6-31g*
****
-I     0
LANL2DZ
D   1   1.00
      0.2940000              1.0000000
****

-Cu -I -Ag -Co 0
LANL2DZ







