Gaussian 16 GINC-EXP-1-20 WILLDESNOO -19.88967133 ES64L-G16RevC.01 16-Mar-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 7 7 50 50 143 (5D, 7F) def2SVP 15 15 C1[X(Cl2Cs2F2Zn)] C1[X(Cl2Cs2F2Zn)] RPBE1PBE def2SVP FOpt # opt=(notrust,maxstep=15) freq pbe1pbe/def2svp scrf=(solvent=dmso) em=gd3bj 440.12270639999997 0 1 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; g16 Output=ZnCl2F2Cs2_cb.log nprocshared=16 mem=30GB # opt=(notrust,maxstep=15) freq pbe1pbe/def2svp scrf=(solvent=dmso) em 1/8=15,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=15,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/8=15,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 -19.88967133 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 1 2 3 3 4 6 2 3 4 5 6 7 6 4 6 5 7 2.2166 2.2759 3.385 1.8633 3.1998 1.8714 3.157 3.1065 3.5215 2.3456 2.3969 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 2 2 2 2 3 3 4 4 5 4 3 2 2 3 1 1 1 1 1 1 1 1 1 3 4 6 6 6 3 4 5 7 5 7 6 7 7 6 5 3 7 7 106.0671 116.6195 122.3002 101.4453 101.4212 101.4454 140.8168 141.341 121.3994 138.7001 70.6822 64.7579 68.0787 62.5805 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 A15 A16 5 5 1 1 6 6 3 3 -1 -2 179.4635 estimate D2E/DX2|estimate D2E/DX2 191.9841 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 2 2 2 2 2 2 2 2 6 4 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 5 5 6 4 6 6 4 5 6 7 5 6 7 6 7 7 5 2 7 -112.1243 -128.7185 63.2656 105.6047 -109.6235 88.148 169.0574 -156.3257 -131.3694 129.6845 -19.8441 -34.9818 42.286 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 156 A 143 A 279 156 786.1899708832 7 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00911 0.01348 0.01674 0.03348 0.04177 0.04802 0.06072 0.06993 0.07617 0.08613 0.10601 0.11894 0.16913 0.19892 -5.43957793e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 4.37728 4.47986 7.04987 3.55630 6.63006 3.57567 6.71008 6.55292 6.86018 5.25424 5.30614 1.81451 1.94533 2.06260 1.83715 1.87335 1.80831 2.40439 2.49828 2.03908 2.51570 1.14668 1.07999 1.08903 1.07202 3.15453 3.34775 -1.87522 -2.19860 1.14915 1.91692 -1.90282 1.50542 3.04998 -2.63522 -2.22131 2.20828 -0.41320 -0.51840 0.74020 -0.00001 0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00249 0.00782 0.00773 -0.00056 -0.00277 -0.00148 0.01669 0.00252 -0.00171 -0.00315 0.00085 0.00048 0.00693 0.00096 0.00459 -0.00159 0.00041 -0.00006 -0.01132 -0.00455 0.00183 0.00042 -0.00032 -0.00076 0.00146 -0.00220 0.00548 -0.00736 -0.00055 0.00492 0.00531 0.00504 0.01479 0.00441 -0.01318 -0.00326 0.00076 0.02377 -0.01948 -0.02083 0.00355 -0.00802 -0.00759 0.00028 0.00374 0.00133 -0.01837 -0.00173 0.00391 0.00426 -0.00203 -0.00067 -0.00731 -0.00109 -0.00596 0.00192 0.00014 0.00034 0.01307 0.00538 -0.00237 -0.00055 0.00029 0.00056 -0.00147 0.00289 -0.00609 0.00769 0.00064 -0.00545 -0.00666 -0.00520 -0.01612 -0.00455 0.01723 0.00462 -0.00157 -0.02503 0.02046 0.02159 0.00107 -0.00017 0.00011 -0.00028 0.00098 -0.00016 -0.00169 0.00079 0.00222 0.00114 -0.00121 -0.00021 -0.00037 -0.00015 -0.00136 0.00039 0.00054 0.00040 0.00174 0.00083 -0.00042 -0.00009 -0.00004 -0.00018 -0.00001 0.00075 -0.00062 0.00030 0.00009 -0.00053 -0.00137 -0.00014 -0.00132 -0.00008 0.00400 0.00138 -0.00079 -0.00127 0.00100 0.00079 4.37835 4.47970 7.04999 3.55602 6.63104 3.57551 6.70839 6.55371 6.86240 5.25538 5.30493 1.81429 1.94496 2.06245 1.83579 1.87374 1.80885 2.40479 2.50002 2.03991 2.51528 1.14659 1.07995 1.08884 1.07201 3.15529 3.34713 -1.87492 -2.19851 1.14862 1.91556 -1.90297 1.50410 3.04991 -2.63122 -2.21994 2.20749 -0.41447 -0.51741 0.74100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000020 0.001728 0.000745 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.680164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 1 2 3 3 4 6 2 3 4 5 6 7 6 4 6 5 7 2.3164 2.3706 3.7306 1.8819 3.5085 1.8922 3.5508 3.4677 3.6302 2.7804 2.8079 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 2 3 3 4 4 5 4 3 2 2 3 1 1 1 1 1 1 1 1 1 3 4 6 6 6 3 4 5 7 5 7 6 7 7 6 5 3 7 7 103.9635 111.459 118.1784 105.2609 107.3353 103.6083 137.7615 143.141 116.8309 144.1389 65.7001 61.8787 62.3966 61.4224 -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 A15 5 1 6 3 -1 180.7415 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 2 2 2 2 2 2 2 2 6 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 6 4 6 4 5 6 7 5 6 7 6 7 7 5 2 -107.4422 -125.9703 65.8414 109.8316 -109.0237 86.2545 174.7512 -150.9871 -127.2719 126.5251 -23.6746 -29.7023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; 0.000000 2.216632 0.000000 2.275939 3.589685 0.000000 3.384966 4.805757 3.106486 0.000000 1.863264 3.577593 3.214207 2.345576 0.000000 3.199841 3.157005 3.521521 6.203901 5.038382 0.000000 1.871392 3.172039 3.220611 4.985298 3.256872 2.396923 0.000000 Cl2Cs2F2Zn C1 1 C1 1 C1 1 0 0 0 0 0 0 0 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; 1.2503869 0.1785080 0.1708964 -347.55367 -101.61427 -101.61297 -42.30156 -37.25687 -37.25612 -37.25493 -24.67220 -24.66047 -9.46476 -9.46372 -7.20147 -7.20084 -7.19918 -7.19861 -7.19780 -7.19745 -4.83954 -3.21846 -3.21752 -3.21585 -1.09053 -1.07733 -1.01661 -1.01537 -0.77523 -0.76822 -0.52140 -0.51267 -0.50530 -0.50286 -0.49952 -0.49707 -0.48452 -0.48201 -0.47702 -0.47397 -0.47172 -0.40373 -0.36142 -0.35798 -0.34090 -0.33014 -0.31989 -0.31211 -0.29621 -0.28940 -0.28824 -0.28606 -0.27764 -0.01284 0.00071 0.01688 0.01866 0.02478 0.02903 0.02984 0.04689 0.05146 0.05826 0.06471 0.06649 0.06944 0.07131 0.07237 0.07435 0.09589 0.09914 0.10173 0.10741 0.13336 0.16269 0.18774 0.19007 0.19554 0.20116 0.20219 0.20545 0.21056 0.21718 0.23589 0.24260 0.25161 0.26235 0.30296 0.32762 0.33277 0.35493 0.36661 0.48555 0.51008 0.54684 0.59674 0.70334 0.75039 0.79108 0.81933 0.82883 0.84481 0.84711 0.85097 0.85505 0.85621 0.88181 0.92629 0.96560 1.00525 1.10454 1.12983 1.15753 1.18936 1.22694 1.26647 1.33203 1.38492 1.40852 1.45603 1.54357 1.59471 1.61930 1.68975 1.83946 1.94763 1.99389 3.16383 3.16578 3.16989 3.17680 3.18166 3.18656 3.19593 3.20866 3.36553 3.45447 6.58195 6.58325 6.58458 6.58516 6.58670 6.59498 6.61099 19.95981 19.97967 1-A. -2.4418 -4.5005 -1.4228 5.3143 -30.9147 -102.1681 -100.6560 -4.9778 2.2576 0.3431 46.9982 -24.2552 -22.7430 -4.9778 2.2576 0.3431 -36.1813 -30.2912 8.0196 -6.1984 -42.2814 -8.5676 -16.2415 -17.5802 14.4432 9.7162 -1810.9551 -686.6521 -414.8181 -60.6299 35.4622 -61.5708 33.6977 14.2530 21.7959 -529.4522 -498.1261 -187.0273 -3.2938 21.7326 -20.1818 0 0 0 0 0 0 0 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; 0.000000 2.316358 0.000000 2.370641 3.692639 0.000000 3.730633 5.060224 3.467657 0.000000 1.881911 3.608888 3.438046 2.780425 0.000000 3.508474 3.550822 3.630250 6.753349 5.366503 0.000000 1.892165 3.354565 3.363186 5.365994 3.215019 2.807888 0.000000 Cl2Cs2F2Zn C1 1 C1 1 C1 1 0 0 0 0 0 0 0 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; 1.0400026 0.1522372 0.1454575 1 2 3 4 5 6 7 30 17 17 55 9 55 9 0.004098105 -0.004614576 0.006940428 -0.000383825 -0.016866741 -0.015258868 -0.006811090 0.018578947 -0.006407779 0.046788086 0.024410091 -0.022972969 -0.022326385 -0.031408532 0.026309374 -0.038723510 0.021057957 -0.022870203 0.017358619 -0.011157145 0.034260017 0.046788086 0.022458195 8 -2938.77938804 PT2673.100S 2023-03-16T16:20:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 Zn Cl Cl Cs F Cs F 0.787870 -0.487779 -0.489978 0.667677 -0.537497 0.603757 -0.544050 -0.00000 -347.54240 -101.60902 -101.60388 -42.28935 -37.24489 -37.24396 -37.24278 -24.65440 -24.64653 -9.45810 -9.45324 -7.19487 -7.19280 -7.19203 -7.19039 -7.18759 -7.18710 -4.82714 -3.20644 -3.20501 -3.20316 -1.05494 -1.04781 -1.03595 -1.03270 -0.75919 -0.75269 -0.51165 -0.51098 -0.50998 -0.50892 -0.50795 -0.50745 -0.47201 -0.47165 -0.46724 -0.46302 -0.46250 -0.38420 -0.34000 -0.33662 -0.33414 -0.31628 -0.31210 -0.29911 -0.28558 -0.28382 -0.28039 -0.27738 -0.26918 -0.01437 -0.00153 0.01686 0.01841 0.02316 0.02827 0.02868 0.04550 0.04940 0.05552 0.06309 0.06359 0.06768 0.06818 0.06868 0.07018 0.08436 0.09248 0.09728 0.10824 0.13082 0.16090 0.18317 0.18593 0.18796 0.19339 0.19433 0.19753 0.20230 0.21015 0.21720 0.22432 0.24030 0.26391 0.28361 0.31195 0.32181 0.33440 0.34129 0.42483 0.48309 0.53454 0.54957 0.67960 0.73590 0.80880 0.83305 0.83730 0.85130 0.85458 0.85641 0.85858 0.86179 0.87305 0.90114 0.96104 0.99833 1.05604 1.08181 1.12088 1.13845 1.21232 1.25419 1.32142 1.36868 1.38267 1.41865 1.50220 1.56014 1.60327 1.62078 1.78078 1.94806 1.99219 3.18623 3.18711 3.19369 3.19426 3.20136 3.20591 3.21275 3.23038 3.36191 3.45939 6.59349 6.59504 6.59584 6.59638 6.59814 6.60441 6.62008 19.91541 19.92608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Zn Cl Cl Cs F Cs F 0.815867 -0.537477 -0.521503 0.713329 -0.559390 0.654793 -0.565620 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9306 -7.2533 -2.1452 8.1118 -7.4795 -105.1124 -103.3665 -4.3929 2.8180 0.1938 64.5066 -33.1262 -31.3803 -4.3929 2.8180 0.1938 -50.6056 -40.8422 7.9296 -5.4318 -67.7460 -16.8978 -19.7683 -28.2518 12.2955 8.5096 -1689.3936 -779.5491 -484.6355 -50.4267 44.2122 -49.8181 46.6941 17.8932 31.4430 -592.6418 -562.2821 -222.1979 -1.5461 25.7444 -23.9439 (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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2938.779388 5.079E-9 1.137E-4 47.7889971,-24.5007074,-23.2882897,-4.7275048,-2.234129,0.0488582 C01 [X(Cl2Cs2F2Zn1)] 1.1936612 2.7355222 -1.1301567 0.000062452 0.000125093 0.000025610 -0.000033995 -0.000136298 0.000183846 0.000079138 0.000006233 -0.000202160 0.000081666 -0.000128987 0.000056295 -0.000118599 -0.000034784 0.000190612 0.000017706 0.000003669 -0.000175876 -0.000088368 0.000165074 -0.000078328 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; Gaussian 16 GINC-EXP-1-20 WILLDESNOO -19.88967133 ES64L-G16RevC.01 15 C1[X(Cl2Cs2F2Zn)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; -19.88967133 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 1 2 3 3 4 6 2 3 4 5 6 7 6 4 6 5 7 2.3164 2.3706 3.7306 1.8819 3.5085 1.8922 3.5508 3.4677 3.6302 2.7804 2.8079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 2 3 3 4 4 5 4 3 2 2 3 1 1 1 1 1 1 1 1 1 3 4 6 6 6 3 4 5 7 5 7 6 7 7 6 5 3 7 7 103.9635 111.459 118.1784 105.2609 107.3353 103.6083 137.7615 143.141 116.8309 144.1389 65.7001 61.8787 62.3966 61.4224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A15 A16 5 5 1 1 6 6 3 3 -1 -2 180.7415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.8117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 2 2 2 2 2 2 2 2 6 4 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 5 5 6 4 6 6 4 5 6 7 5 6 7 6 7 7 5 2 7 -107.4422 -125.9703 65.8414 109.8316 -109.0237 86.2545 174.7512 -150.9871 -127.2719 126.5251 -23.6746 -29.7023 42.4105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00063 0.00115 0.00509 0.00583 0.00706 0.01371 0.01383 0.01506 0.01734 0.01954 0.02735 0.05113 0.07017 0.12479 0.14030 Angle between quadratic step and forces= 61.37 degrees. 1 2 3 0.00665798 0.00005277 0.00000002 0.00011944 0.00004853 0.00004853 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 4.37728 4.47986 7.04987 3.55630 6.63006 3.57567 6.71008 6.55292 6.86018 5.25424 5.30614 1.81451 1.94533 2.06260 1.83715 1.87335 1.80831 2.40439 2.49828 2.03908 2.51570 1.14668 1.07999 1.08903 1.07202 3.15453 3.34775 -1.87522 -2.19860 1.14915 1.91692 -1.90282 1.50542 3.04998 -2.63522 -2.22131 2.20828 -0.41320 -0.51840 0.74020 -0.00001 0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00397 -0.00340 0.00011 0.00200 0.00064 -0.00654 0.00779 0.02930 0.00193 -0.00547 0.00282 0.00519 -0.00234 -0.00185 0.00544 0.00246 0.01016 -0.00270 -0.00487 -0.00564 0.00071 -0.00120 0.00063 -0.00299 0.01249 0.00108 -0.00489 -0.00175 -0.00067 -0.00017 0.00771 0.00575 0.01219 0.06874 0.01045 0.00143 0.01127 -0.00945 -0.00707 0.00093 -0.00401 -0.00350 0.00013 0.00202 0.00064 -0.00660 0.00782 0.02935 0.00202 -0.00550 0.00280 0.00518 -0.00242 -0.00186 0.00553 0.00247 0.01021 -0.00272 -0.00491 -0.00570 0.00073 -0.00123 0.00064 -0.00300 0.01260 0.00107 -0.00490 -0.00173 -0.00066 -0.00017 0.00778 0.00583 0.01222 0.06863 0.01048 0.00146 0.01127 -0.00945 -0.00703 4.37821 4.47585 7.04638 3.55643 6.63208 3.57631 6.70348 6.56074 6.88953 5.25626 5.30064 1.81731 1.95051 2.06018 1.83529 1.87889 1.81078 2.41461 2.49556 2.03418 2.51000 1.14741 1.07876 1.08966 1.06902 3.16714 3.34881 -1.88012 -2.20033 1.14849 1.91675 -1.89504 1.51125 3.06221 -2.56660 -2.21083 2.20974 -0.40193 -0.52785 0.73317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000020 0.019134 0.006691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529352e-06 def2SVP (5D, 7F) 156 A 143 A 143 279 156 50 50 747.2046219115 7 7 7 1.00e+00 60 F 0.000000 2.316358 0.000000 2.370641 3.692639 0.000000 3.730633 5.060224 3.467657 0.000000 1.881911 3.608888 3.438046 2.780425 0.000000 3.508474 3.550822 3.630250 6.753349 5.366503 0.000000 1.892165 3.354565 3.363186 5.365994 3.215019 2.807888 0.000000 Cl2Cs2F2Zn C1 1 C1 1 C1 1 0 0 0 0 0 0 0 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;; 1.0400026 0.1522372 0.1454575 1 -2938.77938804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Keep R1 ints in memory in canonical form, NReq=68714998. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.94D-14 4.17D-09 XBig12= 5.56D+01 1.86D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.94D-14 4.17D-09 XBig12= 4.05D+00 4.74D-01. 21 vectors produced by pass 2 Test12= 1.94D-14 4.17D-09 XBig12= 1.31D-01 5.82D-02. 21 vectors produced by pass 3 Test12= 1.94D-14 4.17D-09 XBig12= 1.65D-03 7.17D-03. 21 vectors produced by pass 4 Test12= 1.94D-14 4.17D-09 XBig12= 6.02D-06 4.31D-04. 21 vectors produced by pass 5 Test12= 1.94D-14 4.17D-09 XBig12= 1.89D-08 1.91D-05. 7 vectors produced by pass 6 Test12= 1.94D-14 4.17D-09 XBig12= 4.38D-11 8.79D-07. 3 vectors produced by pass 7 Test12= 1.94D-14 4.17D-09 XBig12= 9.11D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 99.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT459.700S 2023-03-16T16:20:57.000 -347.54240 -101.60902 -101.60388 -42.28935 -37.24489 -37.24396 -37.24278 -24.65440 -24.64653 -9.45810 -9.45324 -7.19487 -7.19280 -7.19203 -7.19039 -7.18759 -7.18710 -4.82714 -3.20644 -3.20501 -3.20316 -1.05494 -1.04781 -1.03595 -1.03270 -0.75919 -0.75269 -0.51165 -0.51098 -0.50998 -0.50892 -0.50795 -0.50745 -0.47201 -0.47165 -0.46724 -0.46302 -0.46250 -0.38420 -0.34000 -0.33662 -0.33414 -0.31628 -0.31210 -0.29911 -0.28558 -0.28382 -0.28039 -0.27738 -0.26918 -0.01437 -0.00153 0.01686 0.01841 0.02316 0.02827 0.02868 0.04550 0.04940 0.05552 0.06309 0.06359 0.06768 0.06818 0.06868 0.07018 0.08436 0.09248 0.09728 0.10824 0.13082 0.16090 0.18317 0.18593 0.18796 0.19339 0.19433 0.19753 0.20230 0.21015 0.21720 0.22432 0.24030 0.26391 0.28361 0.31195 0.32181 0.33440 0.34129 0.42483 0.48309 0.53454 0.54957 0.67960 0.73590 0.80880 0.83305 0.83730 0.85130 0.85458 0.85641 0.85858 0.86179 0.87305 0.90114 0.96104 0.99833 1.05604 1.08181 1.12088 1.13845 1.21232 1.25419 1.32142 1.36868 1.38267 1.41865 1.50220 1.56014 1.60327 1.62078 1.78078 1.94806 1.99219 3.18623 3.18711 3.19369 3.19426 3.20136 3.20591 3.21275 3.23038 3.36191 3.45939 6.59349 6.59504 6.59584 6.59638 6.59814 6.60441 6.62008 19.91541 19.92608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Zn Cl Cl Cs F Cs F 0.815867 -0.537477 -0.521503 0.713329 -0.559390 0.654793 -0.565620 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Zn Cl Cl Cs F Cs F 0.815867 -0.537477 -0.521503 0.713329 -0.559390 0.654793 -0.565620 0.00000 116.045 -0.361 94.147 -1.736 -1.102 88.957 110.192 -0.515 97.335 -1.908 -0.636 93.546 -11.3024 -0.0065 -0.0062 0.0012 10.6627 18.2372 28.2867 46.5905 66.3093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0139 30.1818 66.0935 72.5596 90.3847 102.8469 125.5582 134.5054 147.0714 181.9840 200.7998 246.0530 277.5765 476.2968 505.1719 66.1104 45.7234 68.9022 37.6559 35.4689 35.9187 24.4850 34.5380 25.7249 21.5341 20.8124 38.4518 38.6578 20.9325 23.8632 0.0306 0.0245 0.1773 0.1168 0.1707 0.2238 0.2274 0.3682 0.3278 0.4202 0.4944 1.3716 1.7549 2.7979 3.5880 9.0778 15.9862 3.1508 15.9622 33.7647 12.7893 4.5450 11.9539 64.7776 70.1760 90.1579 54.4926 53.6644 61.4683 155.8590 -0.05 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-0.31 -0.04 0.02 0.01 0.42 0.50 -0.17 -0.10 0.00 -0.03 0.06 -0.01 -0.05 0.20 0.01 0.03 -0.07 -0.05 -0.04 0.32 0.57 0.49 -0.03 0.02 0.03 0.21 -0.33 -0.33 0.06 -0.08 -0.09 -0.04 0.03 -0.03 -0.02 0.02 -0.01 -0.04 -0.03 -0.03 0.33 0.24 0.35 0.05 -0.04 -0.05 -0.48 0.41 0.53 -0.07 -0.36 -0.06 0.02 -0.04 -0.07 0.15 0.86 0.21 0.01 0.00 0.01 -0.06 -0.14 -0.08 -0.01 -0.01 -0.00 -0.02 -0.10 -0.02 0.10 0.17 -0.34 -0.26 -0.43 0.72 0.03 0.13 0.02 -0.01 -0.00 -0.00 0.17 -0.03 -0.04 -0.00 0.01 -0.00 -0.01 -0.00 -0.14 -0.04 -0.03 -0.20 -0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.47 0.16 0.17 -0.00 -0.00 -0.00 0.61 -0.01 0.56 -0.32 0.08 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.71 -0.26 -0.30 0.00 -0.00 -0.00 0.34 -0.01 0.34 30 17 17 55 9 55 9 298.150 1.00000 1 2 3 4 5 6 7 30 17 17 55 9 55 9 63.92915 34.96885 34.96885 132.90543 18.99840 132.90543 18.99840 437.67452 0.99999 0.00318 -0.00198 -0.00323 0.99974 -0.02269 0.00191 0.02269 0.99974 asymmetric 1 0.04991 0.00731 0.00698 1.04000 0.15224 0.14546 16060.4 40.31 43.42 95.09 104.40 130.04 147.97 180.65 193.52 211.60 261.83 288.91 354.02 399.37 685.28 726.83 0.006117 0.018340 0.019284 -0.039116 -2938.773271 -2938.761049 -2938.760104 -2938.818504 11.508 33.251 122.912 0.000 0.000 0.000 0.889 2.981 44.119 0.889 2.981 33.900 9.731 27.289 44.893 1 0.593 1.984 5.965 2 0.594 1.984 5.817 3 0.597 1.970 4.266 4 0.599 1.967 4.083 5 0.602 1.956 3.652 6 0.605 1.947 3.400 7 0.611 1.928 3.013 8 0.613 1.919 2.881 9 0.617 1.906 2.710 10 0.630 1.864 2.308 11 0.638 1.839 2.126 12 0.661 1.769 1.759 13 0.679 1.715 1.549 14 0.833 1.303 0.720 15 0.860 1.239 0.645 0.981648e+18 17.991956 41.428009 0.639183e+21 20.805625 47.906722 0.476928e+03 2.678453 6.167365 1 0.739158e+01 0.868737 2.000341 2 0.685981e+01 0.836312 1.925680 3 0.312208e+01 0.494443 1.138498 4 0.284138e+01 0.453530 1.044292 5 0.227462e+01 0.356909 0.821814 6 0.199435e+01 0.299802 0.690319 7 0.162545e+01 0.210973 0.485784 8 0.151393e+01 0.180105 0.414706 9 0.137986e+01 0.139836 0.321985 10 0.110291e+01 0.042541 0.097954 11 0.992700e+00 -0.003182 -0.007327 12 0.794682e+00 -0.099806 -0.229813 13 0.693526e+00 -0.158937 -0.365967 14 0.352252e+00 -0.453146 -1.043408 15 0.323844e+00 -0.489664 -1.127493 0.310543e+06 5.492122 12.646078 1 0.790847e+01 0.898092 2.067934 2 0.737801e+01 0.867939 1.998504 3 0.366186e+01 0.563702 1.297971 4 0.338504e+01 0.529564 1.219366 5 0.282893e+01 0.451622 1.039898 6 0.255607e+01 0.407573 0.938472 7 0.220061e+01 0.342544 0.788736 8 0.209436e+01 0.321051 0.739246 9 0.196766e+01 0.293950 0.676845 10 0.171096e+01 0.233239 0.537052 11 0.161151e+01 0.207233 0.477171 12 0.143889e+01 0.158029 0.363874 13 0.135497e+01 0.131931 0.303781 14 0.111162e+01 0.045957 0.105820 15 0.109571e+01 0.039697 0.091406 0.100000e+01 0.000000 0.000000 0.359899e+09 8.556181 19.701334 0.571903e+07 6.757322 15.559310 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9306 -7.2533 -2.1452 8.1118 -7.4795 -105.1124 -103.3665 -4.3929 2.8180 0.1938 64.5066 -33.1262 -31.3803 -4.3929 2.8180 0.1938 -50.6056 -40.8422 7.9296 -5.4318 -67.7460 -16.8977 -19.7683 -28.2518 12.2955 8.5096 -1689.3936 -779.5491 -484.6355 -50.4267 44.2122 -49.8181 46.6941 17.8932 31.4430 -592.6418 -562.2821 -222.1979 -1.5461 25.7444 -23.9439 (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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2938.779388 1.277E-9 1.137E-4 0.0061171 0.0183395 -2938.7610485 -2938.7601043 -2938.8185037 47.7889973,-24.5007078,-23.2882894,-4.7275049,-2.2341288,0.0488581 C01 [X(Cl2Cs2F2Zn1)] 1.1936615 2.7355224 -1.1301565 1.895819 0.0691364 0.0940822 0.0830179 1.7936169 0.0187456 0.0972058 0.0280348 1.673624 -0.924274 -0.033389 -0.1042802 -0.0514739 -0.9178273 -0.1660998 -0.133495 -0.1945255 -0.9277432 -1.046442 -0.0392672 0.0088383 -0.0681606 -1.1138592 0.0935591 0.021176 0.1293078 -0.7477139 1.2403409 0.0456635 -0.074673 0.0817348 0.9549191 -0.0661488 -0.1006145 -0.0702964 0.9275424 -1.2668137 -0.0224998 -0.0577864 -0.0039945 -0.8625545 0.1174098 -0.0589654 0.1042393 -0.840047 1.2162766 -0.1017696 0.0487924 -0.1233885 0.9484388 -0.0251986 0.0788518 -0.036866 0.9523894 -1.1149069 0.0821257 0.0850265 0.0822649 -0.8027338 0.0277327 0.0958413 0.0401059 -1.0380516 116.0539636|-0.5645092|94.3264145|1.5915647|0.5424564|88.768061 0.000062459 0.000125108 0.000025618 -0.000033998 -0.000136303 0.000183840 0.000079137 0.000006220 -0.000202156 0.000081664 -0.000128986 0.000056297 -0.000118601 -0.000034782 0.000190609 0.000017704 0.000003671 -0.000175875 -0.000088365 0.000165073 -0.000078333 440.12270639999997 AuxInfo=1/0/N:2;3;4;6;5;7;1/rA:7ZnCl2ClCs3F2Cs4F2/rB:s1;s1;s1s3;s1s4;s1s2s3;s1s6;/rC:;;;;;;;