Gaussian 16 GINC-COMET-08-10 CROIX Cu-C-enolate CuCl2 Cheongint form 2,3 ES64L-G16RevC.01 UB3LYP GenECP FTS # ub3lyp/genecp scrf=(iefpcm,solvent=dichloromethane) opt=(ts,calcfc,noeigen,maxstep=5) freq=noraman g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/croix/34478684/Gau-5869.inp" -scrdir="/scratch/croix/34478684/" 0.8196 0.000 0.000 0.000 0.000 0.000 0.000 788.751 -94.569 710.590 20.004 -30.823 579.453 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 H C C C C C C H H N S O O C H C C H C C C C C C H H H H C H H H C H O C H H H C H H C C C C C C H H H H H C O O H H Cu Cl Cl 1 13 13 13 13 13 13 1 1 14 33 17 17 13 1 13 13 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 17 13 1 1 1 13 1 1 13 13 13 13 13 13 1 1 1 1 1 13 17 17 1 1 63 35 35 0.00019 -0.00392 -0.00260 0.00598 0.00413 0.00360 0.00207 -0.00057 -0.00053 0.01697 0.00019 0.00009 -0.00012 -0.05809 0.00561 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13 0.3107 -0.3101 0.8985 -0.5331 0.7258 0.4348 0.787 0.614 -0.0601 -2.0E-4 -1.0E-4 4.0E-4 -0.116 -0.079 0.194 -0.041 -0.028 0.069 -0.039 -0.026 0.065 30 H 1 0.2215 -0.1127 0.9686 -0.4533 0.8675 0.2046 0.8634 0.4844 -0.1411 -2.0E-4 -1.0E-4 3.0E-4 -0.092 -0.079 0.171 -0.033 -0.028 0.061 -0.031 -0.027 0.057 31 H 1 0.2526 0.1383 0.9576 -0.6158 0.7864 0.0488 0.7463 0.6021 -0.2838 -2.0E-4 -1.0E-4 3.0E-4 -0.1 -0.079 0.179 -0.036 -0.028 0.064 -0.033 -0.026 0.06 32 H 1 0.8194 -0.2222 -0.5284 0.3959 -0.4472 0.802 0.4145 0.8664 0.2785 -0.2498 -0.2479 0.4977 -33.517 -33.268 66.785 -11.96 -11.871 23.831 -11.18 -11.097 22.277 33 C 13 0.7044 -0.4925 0.5111 0.479 0.8612 0.1697 -0.5237 0.1253 0.8426 -0.0318 -0.0041 0.0359 -16.986 -2.169 19.155 -6.061 -0.774 6.835 -5.666 -0.724 6.389 34 H 1 -0.2213 -0.1828 0.9579 0.8227 -0.5624 0.0827 0.5236 0.8064 0.2748 -0.387 -0.3657 0.7527 28.002 26.462 -54.464 9.992 9.442 -19.434 9.341 8.827 -18.167 35 O 17 0.1659 0.2324 0.9584 0.6699 0.6866 -0.2824 0.7237 -0.6889 0.0418 -0.0075 -0.0062 0.0136 -1.002 -0.826 1.828 -0.358 -0.295 0.652 -0.334 -0.276 0.61 36 C 13 0.2522 0.3832 0.8886 0.2923 0.8452 -0.4474 0.9225 -0.3726 -0.1012 -0.0048 -0.0038 0.0086 -2.548 -2.05 4.598 -0.909 -0.731 1.641 -0.85 -0.684 1.534 37 H 1 -0.4777 0.1522 0.8652 0.5605 0.8112 0.1667 0.6765 -0.5646 0.4728 -0.0046 -0.0037 0.0083 -2.463 -1.959 4.422 -0.879 -0.699 1.578 -0.822 -0.654 1.475 38 H 1 0.699 0.4141 -0.583 0.5241 0.258 0.8116 -0.4865 0.8729 0.0367 -0.0045 -0.0037 0.0082 -2.39 -1.965 4.356 -0.853 -0.701 1.554 -0.797 -0.656 1.453 39 H 1 -0.564 -0.2692 0.7806 0.2246 0.8597 0.4588 0.7946 -0.4341 0.4244 -0.0022 -7.0E-4 0.0029 -0.29 -0.096 0.386 -0.103 -0.034 0.138 -0.097 -0.032 0.129 40 C 13 0.0439 0.9886 -0.144 -0.3131 0.1505 0.9377 0.9487 0.0039 0.3162 -0.0019 -0.0017 0.0036 -1.013 -0.9 1.914 -0.362 -0.321 0.683 -0.338 -0.3 0.638 41 H 1 -0.6795 -0.1125 0.725 0.0211 0.9848 0.1726 0.7333 -0.1326 0.6668 -0.0018 -0.0014 0.0031 -0.937 -0.738 1.675 -0.334 -0.263 0.598 -0.313 -0.246 0.559 42 H 1 -0.5539 -0.478 0.6817 0.3725 0.59 0.7163 0.7446 -0.6507 0.1488 -0.0036 -0.0027 0.0063 -0.489 -0.362 0.851 -0.174 -0.129 0.304 -0.163 -0.121 0.284 43 C 13 -0.4104 -0.1723 0.8955 0.1379 0.959 0.2477 0.9014 -0.2252 0.3698 -0.0011 -4.0E-4 0.0015 -0.151 -0.054 0.205 -0.054 -0.019 0.073 -0.05 -0.018 0.068 44 C 13 -0.4745 0.2612 0.8406 0.4721 0.8815 -0.0075 0.743 -0.3933 0.5416 -0.0012 -2.0E-4 0.0013 -0.159 -0.021 0.18 -0.057 -0.008 0.064 -0.053 -0.007 0.06 45 C 13 0.4704 0.7173 -0.514 -0.1822 0.6489 0.7387 0.8634 -0.2538 0.4359 -0.0018 -8.0E-4 0.0026 -0.239 -0.106 0.345 -0.085 -0.038 0.123 -0.08 -0.035 0.115 46 C 13 -0.0071 0.0367 0.9993 0.5592 0.8286 -0.0265 0.829 -0.5586 0.0264 -8.0E-4 -6.0E-4 0.0014 -0.107 -0.075 0.182 -0.038 -0.027 0.065 -0.036 -0.025 0.061 47 C 13 -0.6856 -0.1335 0.7157 0.3655 0.7871 0.4969 0.6296 -0.6023 0.4908 -8.0E-4 -1.0E-4 9.0E-4 -0.102 -0.018 0.12 -0.036 -0.006 0.043 -0.034 -0.006 0.04 48 C 13 0.8432 0.075 -0.5323 0.2165 0.859 0.464 0.492 -0.5065 0.7081 -9.0E-4 -6.0E-4 0.0015 -0.477 -0.312 0.789 -0.17 -0.111 0.281 -0.159 -0.104 0.263 49 H 1 -0.0107 -0.1587 0.9873 0.2579 0.9535 0.156 0.9661 -0.2563 -0.0307 -0.0014 -8.0E-4 0.0022 -0.748 -0.441 1.189 -0.267 -0.157 0.424 -0.25 -0.147 0.397 50 H 1 -0.0221 -0.2485 0.9684 0.4128 0.8799 0.2352 0.9105 -0.405 -0.0831 -7.0E-4 -4.0E-4 0.0011 -0.375 -0.212 0.587 -0.134 -0.076 0.209 -0.125 -0.071 0.196 51 H 1 0.7372 0.0749 -0.6715 0.3343 0.8232 0.4588 0.5872 -0.5627 0.5818 -5.0E-4 -3.0E-4 9.0E-4 -0.292 -0.174 0.466 -0.104 -0.062 0.166 -0.098 -0.058 0.155 52 H 1 -0.3984 -0.237 0.8861 0.4667 0.7792 0.4183 0.7896 -0.5802 0.1998 -6.0E-4 -3.0E-4 9.0E-4 -0.308 -0.159 0.466 -0.11 -0.057 0.166 -0.103 -0.053 0.156 53 H 1 0.8665 0.3906 0.3108 -0.1731 -0.3489 0.9211 -0.4682 0.8519 0.2347 -0.0266 -0.02 0.0466 -3.57 -2.686 6.257 -1.274 -0.958 2.232 -1.191 -0.896 2.087 54 C 13 0.7731 -0.2182 0.5956 -0.6264 -0.115 0.7709 0.0997 0.9691 0.2256 -0.1212 -0.1105 0.2317 8.772 7.995 -16.767 3.13 2.853 -5.983 2.926 2.667 -5.593 55 O 17 -0.4072 -0.0693 0.9107 0.9095 -0.1225 0.3973 0.084 0.99 0.1129 -0.0799 -0.0688 0.1487 5.78 4.978 -10.758 2.063 1.776 -3.839 1.928 1.66 -3.588 56 O 17 -0.0488 -0.225 0.9731 0.0662 0.9714 0.2279 0.9966 -0.0756 0.0325 -0.0017 -6.0E-4 0.0024 -0.933 -0.322 1.254 -0.333 -0.115 0.448 -0.311 -0.107 0.418 57 H 1 0.7403 -0.156 -0.6539 0.0473 0.9824 -0.1808 0.6706 0.103 0.7347 -0.0131 5.0E-4 0.0126 -6.999 0.293 6.706 -2.498 0.105 2.393 -2.335 0.098 2.237 58 H 1 0.947 -0.1973 0.2536 -0.2378 0.1002 0.9661 0.216 0.9752 -0.0479 -0.5558 0.2606 0.2951 -78.687 36.901 41.786 -28.077 13.167 14.91 -26.247 12.309 13.938 59 Cu 63 -0.3322 -0.6074 0.7216 0.9426 -0.1867 0.2768 -0.0334 0.7721 0.6346 -0.0926 -0.0892 0.1818 -4.847 -4.668 9.516 -1.73 -1.666 3.395 -1.617 -1.557 3.174 60 Cl 35 0 2-A -2951.3843935 0.780554 0. 0.750247 4.781E-9 1.447E-6 24.3956956,-23.8237606,-0.5719349,23.9480795,5.5098616,-5.029095 C01 [X(C26H25Cl2Cu1N1O5S1)] -3.7449228 3.8728206 -2.0867913 572.7988999999997 AuxInfo=1/1/N:29,17,5,6,2,3,23,24,22,21,14,20,16,19,4,7,10,12,13,11;36,44,47,48,46,45,40,33,43,54,55,35,56;60;61;59/E:(7,8)(9,10)(18,19);(3,4)(5,6);;;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1;2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1;;;/rA:61HC3C3C3C3C3C3HHNSO1O1C3HC3C3HC3C3C3C3C3C3HHHHCHHHC3HOCHHHCHHC3C3C3C3C3C3HHHHHC3O1OHHCuClCl/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s7;s10;s11;s11;s10;s14;s4s14;s16;s17;s11;;s19;s19;s20s22;s20s21;s21;s22;s23;s24;s20;s29;s29;s29;;s33;s33;s35;s36;s36;s36;;s40;s40;s40;;s43;s43;s44s46;s44s45;s45;s46;s47;s48;s44;s33;s54;s40s54;s3;s17;;s59;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-08-10 CROIX Cu-C-enolate CuCl2 Cheong int form 2,3 ES64L-G16RevC.01 UB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 1/5=1,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,82=7,116=2,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=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=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,30=1/3 99//99 Cu-C-enolate CuCl2 Cheong int form 2,3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/croix/34478684/Gau-5871.chk" 0.7806 535.558 -29.453 657.520 16.566 31.653 446.323 619.322 -68.098 769.104 3.103 35.204 570.561 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 H C C C C C C H H N S O O C H C C H C C C C C C H H H H C H H H C H O C H H H C H H C C C C C C H H H H H C O O H H Cu Cl Cl 1 13 13 13 13 13 13 1 1 14 33 17 17 13 1 13 13 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 17 13 1 1 1 13 1 1 13 13 13 13 13 13 1 1 1 1 1 13 17 17 1 1 63 35 35 0.00041 -0.00478 0.00329 0.00660 0.00489 -0.00358 -0.00506 -0.00048 0.00031 0.02055 -0.00107 -0.00013 -0.00033 -0.00720 0.00295 -0.00901 0.03217 -0.00306 0.00104 0.00023 0.00037 0.00012 -0.00014 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00005 0.00005 0.00000 0.00004 0.06704 -0.00629 0.04928 -0.00217 0.00230 -0.00013 0.00443 -0.00124 0.00048 0.00003 0.00223 0.00011 -0.00001 0.00004 -0.00006 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00599 0.01189 0.00592 -0.00035 -0.00312 -0.00000 0.00931 0.00457 1.84712 -5.37155 3.69894 7.42376 5.49339 -4.02663 -5.68324 -2.15931 1.37224 6.64012 -0.36805 0.07678 0.19877 -8.09021 13.19048 -10.13350 36.16393 -13.65650 1.17062 0.25993 0.41573 0.13064 -0.15296 0.02310 -0.00307 -0.08883 0.04347 0.09312 -0.05527 0.23389 0.01362 0.16201 75.36263 -28.09647 -29.87395 -2.44266 10.26662 -0.56466 19.79315 -1.38859 2.15070 0.12987 2.50303 0.12680 -0.01175 0.04721 -0.06900 0.01653 -0.01428 -0.03831 0.06571 0.03113 -0.06195 -6.73288 -7.20759 -3.59067 -1.58039 -13.96672 -0.00219 4.08101 2.00485 0.65910 -1.91670 1.31987 2.64898 1.96018 -1.43680 -2.02792 -0.77049 0.48965 2.36936 -0.13133 0.02740 0.07093 -2.88679 4.70669 -3.61589 12.90419 -4.87298 0.41771 0.09275 0.14834 0.04662 -0.05458 0.00824 -0.00109 -0.03170 0.01551 0.03323 -0.01972 0.08346 0.00486 0.05781 26.89126 -10.02552 -10.65977 -0.87160 3.66339 -0.20149 7.06269 -0.49548 0.76742 0.04634 0.89314 0.04525 -0.00419 0.01685 -0.02462 0.00590 -0.00509 -0.01367 0.02345 0.01111 -0.02211 -2.40246 -2.57185 -1.28124 -0.56392 -4.98367 -0.00078 1.45621 0.71538 0.61613 -1.79175 1.23383 2.47630 1.83240 -1.34314 -1.89573 -0.72027 0.45773 2.21491 -0.12277 0.02561 0.06630 -2.69860 4.39987 -3.38017 12.06299 -4.55532 0.39048 0.08670 0.13867 0.04358 -0.05102 0.00771 -0.00102 -0.02963 0.01450 0.03106 -0.01843 0.07802 0.00454 0.05404 25.13827 -9.37197 -9.96488 -0.81478 3.42458 -0.18835 6.60229 -0.46318 0.71740 0.04332 0.83492 0.04230 -0.00392 0.01575 -0.02301 0.00551 -0.00476 -0.01278 0.02192 0.01038 -0.02066 -2.24585 -2.40419 -1.19772 -0.52716 -4.65880 -0.00073 1.36128 0.66874 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 -0.001755 0.008365 -0.004901 -0.010206 -0.011692 0.006579 0.006705 -0.002080 0.000188 -0.061921 0.001074 0.001602 0.001132 0.005461 -0.002160 0.017340 -0.067796 -0.007947 0.002034 -0.000445 0.000383 -0.000285 0.000644 0.000479 0.000896 0.000150 0.000234 0.000400 0.000162 0.000163 0.000200 0.000119 -0.121050 -0.006883 -0.060113 0.004166 0.006701 0.001587 -0.001269 0.001092 0.003059 0.000877 0.002025 0.001042 0.000439 0.001496 0.000757 -0.000021 -0.000305 0.002025 0.000844 -0.000033 0.000389 -0.010357 -0.113503 -0.069093 0.002328 -0.001538 -0.469897 -0.089268 -0.028615 -0.000718 -0.023170 0.016061 0.032086 0.025964 -0.016732 -0.015528 -0.000529 -0.000518 0.151476 0.000516 -0.000065 0.001701 -0.013078 0.006028 -0.037705 0.166697 -0.000872 -0.000020 -0.000846 -0.000895 -0.000411 0.000347 0.000147 -0.000399 0.000355 0.000069 -0.000127 -0.000019 0.000039 -0.000039 0.000027 0.311655 -0.010174 0.360879 0.003159 -0.002249 0.000118 0.005207 -0.000143 -0.001894 -0.001309 0.000913 -0.000324 0.000003 -0.001083 0.000040 0.000228 -0.000057 -0.000641 -0.000171 0.000053 0.000081 0.027340 0.210386 0.144310 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