Gaussian 16 GINC-KWY-DESKTOP KWY TitleCard Required ES64L-G16RevC.01 23-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 9 9 (5D, 7F) def2SVP UwB97XD def2SVP FOpt # opt freq uwb97xd scrf=(solvent=diethylether) nosymm def2svp 177.0645224 0 2 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(2,3,4)(5,6,7,8)/CRV:9.5/rA:9nS5FFFFCFFF/rB:s1;s1;s1;s1;s1;s6;s6;s6;/rC:.0002,0,.1966;-.0002,1.6225,.2372;-1.6225,-.0001,.2367;-.0001,-1.6224,.2372;1.6226,0,.2371;0,-.0001,-1.5834;-.5202,1.1616,-2.0334;-.746,-1.0314,-2.0332;1.266,-.1305,-2.0335; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/CF3SF4_Radical.log nprocshared=51 mem=300GB chk=CF3SF4_Radical.chk # opt freq uwb97xd scrf=(solvent=diethylether) nosymm def2svp 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=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 1 6 6 6 2 3 4 5 6 7 8 9 1.623 1.6232 1.623 1.6229 1.78 1.35 1.35 1.35 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 3 3 4 4 5 1 1 1 7 7 8 1 1 1 1 1 1 1 1 6 6 6 6 6 6 3 5 6 4 6 5 6 6 7 8 9 8 9 9 89.9538 89.9807 91.4382 89.9487 91.4063 89.9745 91.4304 91.4372 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 A17 A18 2 3 2 3 1 1 1 1 4 5 4 5 3 2 3 2 -1 -1 -2 -2 179.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9345 182.8671 177.1572 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 2 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 7 8 9 7 8 9 7 8 9 -24.1057 -144.1057 95.8943 65.8834 -54.1166 -174.1166 155.8672 35.8671 -84.1328 -114.1225 125.8775 5.8775 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 9 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.07741 0.07959 0.07969 0.08215 0.09944 0.14559 0.15986 0.22914 0.24474 0.25006 0.25126 0.28264 0.37417 0.45903 0.47007 0.47016 0.47403 0.54901 0.55033 0.57267 -7.58152379e-07 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.10722 3.12214 3.11370 3.10078 3.59718 2.47303 2.47362 2.47173 1.57252 1.56290 1.62071 1.57711 1.56576 1.56569 1.59715 1.64134 1.89515 1.88472 1.91312 1.92016 1.92600 1.92398 3.14963 3.13541 3.21782 3.07631 -0.43440 -2.51597 1.67080 1.13787 -0.94370 -3.04012 2.71484 0.63328 -1.46314 -2.00080 2.20082 0.10440 0.00005 0.00020 0.00011 -0.00008 -0.00026 -0.00007 -0.00012 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00008 -0.00005 -0.00002 0.00003 -0.00005 -0.00000 0.00004 0.00001 0.00004 -0.00001 0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00005 0.00008 0.00006 -0.00002 -0.00103 0.00013 0.00018 0.00008 -0.00002 0.00006 0.00001 -0.00014 -0.00007 0.00009 -0.00005 0.00017 0.00002 0.00008 -0.00015 0.00005 -0.00008 0.00008 -0.00016 0.00005 -0.00004 -0.00010 0.00008 -0.00003 -0.00010 0.00006 -0.00005 -0.00012 -0.00008 -0.00020 -0.00026 0.00001 -0.00011 -0.00017 0.00012 0.00047 0.00026 -0.00016 -0.00048 -0.00022 -0.00037 -0.00012 0.00014 -0.00027 0.00008 0.00047 0.00010 -0.00035 0.00048 -0.00038 0.00007 0.00015 0.00001 -0.00024 0.00019 -0.00019 0.00061 -0.00013 0.00056 0.00029 -0.00063 -0.00048 -0.00035 -0.00049 -0.00033 -0.00020 -0.00002 0.00014 0.00026 -0.00035 -0.00019 -0.00006 0.00017 0.00056 0.00031 -0.00018 -0.00151 -0.00009 -0.00019 -0.00004 0.00012 -0.00021 0.00009 0.00032 0.00003 -0.00026 0.00043 -0.00022 0.00009 0.00024 -0.00014 -0.00019 0.00011 -0.00011 0.00045 -0.00009 0.00052 0.00019 -0.00055 -0.00051 -0.00044 -0.00042 -0.00038 -0.00032 -0.00010 -0.00006 0.00000 -0.00033 -0.00029 -0.00023 3.10739 3.12270 3.11401 3.10060 3.59568 2.47294 2.47343 2.47169 1.57264 1.56268 1.62081 1.57743 1.56579 1.56544 1.59758 1.64112 1.89524 1.88496 1.91298 1.91997 1.92611 1.92387 3.15007 3.13533 3.21835 3.07650 -0.43495 -2.51648 1.67035 1.13744 -0.94408 -3.04044 2.71474 0.63322 -1.46314 -2.00113 2.20053 0.10417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000068 0.001359 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.790851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 1 6 6 6 2 3 4 5 6 7 8 9 1.6443 1.6522 1.6477 1.6409 1.9035 1.3087 1.309 1.308 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 2 2 2 3 3 4 4 5 1 1 1 7 7 8 1 1 1 1 1 1 1 1 6 6 6 6 6 6 3 5 6 4 6 5 6 6 7 8 9 8 9 9 90.0987 89.5473 92.86 90.3617 89.7113 89.7077 91.51 94.0418 108.5841 107.9865 109.6136 110.0172 110.3517 110.2359 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A15 A16 A17 2 3 2 1 1 1 4 5 4 3 2 3 -1 -1 -2 180.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 179.646 184.3677 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2 2 2 3 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 7 8 9 7 8 9 7 8 9 7 8 -24.8895 -144.1544 95.7297 65.1949 -54.07 -174.1859 155.5491 36.2842 -83.8317 -114.6374 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588.94241 586.86668 560.00075 -11.10499 -8.34532 -8.04920 -8.78614 260.28954 206.07615 210.14930 209.40863 199.82219 -3.96254 -2.97782 -2.87216 -3.13511 243.32173 192.64242 196.45004 195.75765 186.79614 -3.70423 -2.78370 -2.68493 -2.93074 1 2 3 4 5 6 7 8 9 -0.872638 -0.524105 0.689974 -0.530907 0.724713 -0.000369 0.000867 0.000876 0.002772 -0.879887 0.729100 -0.532106 0.719112 -0.511410 -0.000358 0.002051 0.001460 0.001112 1.752525 -0.204995 -0.157868 -0.188205 -0.213304 0.000727 -0.002918 -0.002337 -0.003884 1 2 3 4 5 6 7 8 9 0.001421 0.035213 -0.012703 -0.035241 0.009596 -0.000002 -0.000094 0.000147 -0.000015 -0.108093 -0.018200 0.673939 -0.018938 -0.607168 -0.000689 -0.000495 -0.000260 -0.000447 -0.033193 -0.633264 -0.007188 0.654544 -0.004823 -0.000212 -0.000410 0.000251 -0.000216 PT1548.900S 2024-11-23T22:20:57.000 -24.85906 -24.85827 -24.85712 -10.61320 -8.34443 -6.29884 -6.29883 -6.29336 -1.47602 -1.39565 -1.37720 -1.37589 -1.32889 -1.32855 -1.29003 -0.93944 -0.83374 -0.76518 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-6.28417 -1.47592 -1.38244 -1.37713 -1.37581 -1.31612 -1.31587 -1.27680 -0.92900 -0.82536 -0.74931 -0.74808 -0.74745 -0.69518 -0.69498 -0.62025 -0.61477 -0.60296 -0.60068 -0.58818 -0.58698 -0.56886 -0.55315 -0.54547 -0.54152 -0.53014 -0.52945 -0.52504 -0.50060 -0.48047 -0.10438 0.07426 0.12763 0.12908 0.25736 0.25866 0.26262 0.41015 0.48401 0.50470 0.50712 0.58741 0.62732 0.64819 0.64889 0.76359 0.76603 0.79108 0.96134 0.98974 1.07024 1.08204 1.15542 1.16521 1.17453 1.18546 1.21706 1.22236 1.23125 1.27061 1.29543 1.32642 1.32754 1.37213 1.40589 1.42934 1.44842 1.49498 1.51203 1.53226 1.57304 1.62530 1.62990 1.66485 1.85705 1.88702 1.93410 1.95774 1.96736 2.01734 2.05626 2.16536 2.21680 3.03647 3.06652 3.06706 3.06967 3.07813 3.08246 3.08439 3.09106 3.09188 3.11186 3.11286 3.11352 3.11464 3.12251 3.13329 3.13491 3.16131 3.19571 3.20116 3.20685 3.21003 3.22956 3.23527 3.27488 3.29314 3.35130 3.35274 3.46340 3.52325 3.63044 3.63806 3.78180 3.79932 3.92391 3.93167 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0181 0.9998 0.0119 0.999 0.0176 0.0413 -0.0411 -0.0126 0.9991 -0.8803 -0.8771 1.7574 -36.092 -35.959 72.051 -12.878 -12.831 25.71 -12.039 -11.995 24.034 1 S 33 0.8256 0.2356 0.5126 -0.5636 0.385 0.7308 0.0252 0.8923 -0.4507 -0.5254 -0.5246 1.0499 -263.848 -263.447 527.294 -94.147 -94.004 188.152 -88.01 -87.876 175.886 2 F 19 -0.0261 0.9975 0.0662 -0.4829 -0.0706 0.8728 0.8753 -0.0092 0.4835 -0.5322 -0.5301 1.0624 -267.31 -266.238 533.548 -95.383 -95.0 190.383 -89.165 -88.808 177.972 3 F 19 0.9353 -0.143 0.3237 -0.353 -0.4419 0.8247 -0.0251 0.8856 0.4637 -0.5321 -0.5308 1.0628 -267.221 -266.567 533.788 -95.351 -95.118 190.469 -89.135 -88.917 178.053 4 F 19 0.3286 0.656 0.6795 -0.2939 0.7548 -0.5865 0.8976 0.007 -0.4408 -0.5116 -0.5114 1.023 -256.938 -256.837 513.775 -91.682 -91.646 183.328 -85.705 -85.672 171.377 5 F 19 0.8568 0.2616 0.4443 -0.2927 0.9562 0.0015 -0.4245 -0.1313 0.8959 -7.0E-4 -4.0E-4 0.0011 -0.097 -0.048 0.146 -0.035 -0.017 0.052 -0.033 -0.016 0.049 6 C 13 0.1281 0.0824 0.9883 0.9907 0.0352 -0.1313 -0.0456 0.996 -0.0771 -0.003 9.0E-4 0.0021 -1.515 0.467 1.048 -0.541 0.167 0.374 -0.505 0.156 0.35 7 F 19 0.0826 -0.0682 0.9942 0.9747 -0.2022 -0.0949 0.2075 0.977 0.0498 -0.0024 9.0E-4 0.0015 -1.193 0.438 0.756 -0.426 0.156 0.27 -0.398 0.146 0.252 8 F 19 0.1209 0.0341 -0.5124 0.5275 -55.8843 -55.8579 -49.2013 0.0067 -0.2399 -0.0714 -2.2365 -2.2101 4.4466 0.0067 -0.2399 -0.0714 -0.5566 -0.1729 90.6745 0.6437 0.1999 30.0772 -0.1174 -0.0386 30.0096 -0.0059 -266.9968 -266.6474 -499.9396 0.1053 -2.6531 0.0872 -0.8376 -3.2228 -1.0173 -84.4821 -130.2473 -130.1928 -0.7391 -2.3497 0.0463 0 -1134.1344897 0.754016 0. 0.750013 7.238E-9 9.49E-5 -1.6627566,-1.6431502,3.3059068,0.004959,-0.1783418,-0.0531018 C01 [X(C1F7S1)] 0.0475627 0.0133983 -0.2015767 0.000164376 0.000025254 -0.000309682 0.000028833 0.000054480 0.000012608 -0.000207827 0.000030423 -0.000004660 0.000042833 -0.000101670 0.000056739 -0.000082999 -0.000006299 -0.000011809 -0.000033561 -0.000003408 0.000152583 0.000018763 -0.000068512 0.000026702 0.000079001 0.000093130 0.000026419 -0.000009420 -0.000023399 0.000051100 177.0645224 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(2,3,4)(5,6,7,8)/CRV:9.5/rA:9nS5FFFFCFFF/rB:s1;s1;s1;s1;s1;s6;s6;s6;/rC:.0096,.0029,.2336;.0167,1.6453,.3119;-1.6426,.0071,.2364;.0159,-1.6441,.2807;1.6471,.0038,.3382;-.0033,-.0014,-1.6699;-.5236,1.125,-2.086;-.7391,-1.0086,-2.0668;1.2192,-.1303,-2.1169; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 177.0645224 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(2,3,4)(5,6,7,8)/CRV:9.5/rA:9nS5FFFFCFFF/rB:s1;s1;s1;s1;s1;s6;s6;s6;/rC:.0096,.0029,.2336;.0167,1.6453,.3119;-1.6426,.0071,.2364;.0159,-1.6441,.2807;1.6471,.0038,.3382;-.0033,-.0014,-1.6699;-.5236,1.125,-2.086;-.7391,-1.0086,-2.0668;1.2192,-.1303,-2.1169; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 1 6 6 6 2 3 4 5 6 7 8 9 1.6443 1.6522 1.6477 1.6409 1.9035 1.3087 1.309 1.308 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 3 3 4 4 5 1 1 1 7 7 8 1 1 1 1 1 1 1 1 6 6 6 6 6 6 3 5 6 4 6 5 6 6 7 8 9 8 9 9 90.0987 89.5473 92.86 90.3617 89.7113 89.7077 91.51 94.0418 108.5841 107.9865 109.6136 110.0172 110.3517 110.2359 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 A17 A18 2 3 2 3 1 1 1 1 4 5 4 5 3 2 3 2 -1 -1 -2 -2 180.4603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.646 184.3677 176.2598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 2 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 7 8 9 7 8 9 7 8 9 -24.8895 -144.1544 95.7297 65.1949 -54.07 -174.1859 155.5491 36.2842 -83.8317 -114.6374 126.0977 5.9818 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. 0.00001 0.09069 0.09172 0.09625 0.09684 0.11956 0.16213 0.16518 0.17728 0.18184 0.22299 0.24469 0.26308 0.27633 0.29777 0.31926 0.33069 0.42947 0.43157 0.44951 0.61995 Angle between NR and scaled steps= 0.30 degrees. Angle between quadratic step and forces= 88.63 degrees. 1 2 3 0.04843353 0.00127998 0.00000065 0.00124101 0.00000913 0.00000912 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.10722 3.12214 3.11370 3.10078 3.59718 2.47303 2.47362 2.47173 1.57252 1.56290 1.62071 1.57711 1.56576 1.56569 1.59715 1.64134 1.89515 1.88472 1.91312 1.92016 1.92600 1.92398 3.14963 3.13541 3.21782 3.07631 -0.43440 -2.51597 1.67080 1.13787 -0.94370 -3.04012 2.71484 0.63328 -1.46314 -2.00080 2.20082 0.10440 0.00005 0.00020 0.00011 -0.00008 -0.00026 -0.00007 -0.00012 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00008 -0.00005 -0.00002 0.00003 -0.00005 -0.00000 0.00004 0.00001 0.00004 -0.00001 0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00001 -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 0.00313 0.00196 -0.00270 -0.00144 -0.00128 0.00019 -0.00038 -0.00011 0.00252 0.00050 -0.00865 -0.00124 -0.00464 -0.00179 0.01126 0.00250 -0.00608 0.00328 0.00285 -0.00066 -0.00039 0.00099 0.00128 0.00302 0.00256 0.00196 -0.08741 -0.08508 -0.08991 -0.08508 -0.08275 -0.08757 -0.08650 -0.08417 -0.08899 -0.08743 -0.08510 -0.08992 0.00313 0.00196 -0.00270 -0.00144 -0.00128 0.00019 -0.00038 -0.00011 0.00250 0.00051 -0.00865 -0.00122 -0.00463 -0.00180 0.01126 0.00251 -0.00608 0.00328 0.00284 -0.00066 -0.00039 0.00098 0.00128 0.00301 0.00256 0.00197 -0.08742 -0.08508 -0.08992 -0.08507 -0.08273 -0.08756 -0.08651 -0.08418 -0.08901 -0.08743 -0.08509 -0.08992 3.11034 3.12410 3.11099 3.09934 3.59590 2.47322 2.47324 2.47161 1.57502 1.56341 1.61206 1.57589 1.56113 1.56390 1.60841 1.64385 1.88908 1.88800 1.91596 1.91951 1.92561 1.92496 3.15091 3.13842 3.22038 3.07828 -0.52182 -2.60105 1.58088 1.05280 -1.02643 -3.12768 2.62833 0.54910 -1.55215 -2.08823 2.11573 0.01448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000068 0.148704 0.048427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.350041e-06 def2SVP (5D, 7F) 9 9 9 1.00e+00 60 F 0.000000 1.644268 0.000000 1.652165 2.332942 0.000000 1.647698 3.289548 2.340710 0.000000 1.640861 2.313744 3.291256 2.319428 0.000000 1.903548 2.576714 2.514250 2.550235 2.599276 0.000000 2.631338 2.512490 2.809874 3.682415 3.441790 1.308671 0.000000 2.622170 3.643175 2.674508 2.546564 3.535989 1.308983 2.144482 0.000000 2.646855 3.240038 3.707657 3.080269 2.495753 1.307981 2.148032 2.146777 0.000000 1.7257644 1.3678222 1.3663176 1 -1134.13448966 0.7540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=195152464. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.48D-14 3.33D-09 XBig12= 2.75D+01 2.01D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.48D-14 3.33D-09 XBig12= 3.90D+00 2.56D-01. 27 vectors produced by pass 2 Test12= 2.48D-14 3.33D-09 XBig12= 2.88D-01 2.46D-01. 27 vectors produced by pass 3 Test12= 2.48D-14 3.33D-09 XBig12= 9.70D-03 2.17D-02. 27 vectors produced by pass 4 Test12= 2.48D-14 3.33D-09 XBig12= 3.18D-04 4.20D-03. 27 vectors produced by pass 5 Test12= 2.48D-14 3.33D-09 XBig12= 4.99D-06 5.43D-04. 27 vectors produced by pass 6 Test12= 2.48D-14 3.33D-09 XBig12= 5.23D-08 5.20D-05. 25 vectors produced by pass 7 Test12= 2.48D-14 3.33D-09 XBig12= 4.39D-10 4.20D-06. 9 vectors produced by pass 8 Test12= 2.48D-14 3.33D-09 XBig12= 3.43D-12 3.30D-07. 3 vectors produced by pass 9 Test12= 2.48D-14 3.33D-09 XBig12= 2.71D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 226 with 30 vectors. Isotropic polarizability for W= 0.000000 36.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.772 -0.027 38.769 0.551 0.175 32.617 42.659 -0.030 42.652 0.547 0.170 29.797 1 2 3 4 5 6 7 8 9 S F F F F C F F F 33 19 19 19 19 13 19 19 19 2.12378 0.13726 0.13998 0.13948 0.13310 -0.00988 -0.00198 -0.00191 -0.00209 729.46020 577.52719 588.94329 586.86686 560.00021 -11.10509 -8.34537 -8.04926 -8.78620 260.28954 206.07606 210.14961 209.40869 199.82200 -3.96257 -2.97784 -2.87218 -3.13513 243.32173 192.64234 196.45033 195.75771 186.79596 -3.70426 -2.78372 -2.68495 -2.93076 1 2 3 4 5 6 7 8 9 -0.872638 -0.524105 0.689975 -0.530907 0.724713 -0.000368 0.000867 0.000876 0.002772 -0.879887 0.729100 -0.532106 0.719112 -0.511410 -0.000358 0.002051 0.001460 0.001112 1.752525 -0.204995 -0.157869 -0.188205 -0.213304 0.000727 -0.002918 -0.002337 -0.003884 1 2 3 4 5 6 7 8 9 0.001421 0.035212 -0.012704 -0.035241 0.009595 -0.000002 -0.000094 0.000147 -0.000015 -0.108093 -0.018200 0.673939 -0.018938 -0.607168 -0.000689 -0.000495 -0.000260 -0.000447 -0.033193 -0.633263 -0.007188 0.654544 -0.004823 -0.000212 -0.000410 0.000251 -0.000216 PT810.500S 2024-11-23T22:21:14.000 -24.85906 -24.85827 -24.85712 -10.61320 -8.34443 -6.29884 -6.29883 -6.29336 -1.47602 -1.39565 -1.37720 -1.37589 -1.32889 -1.32855 -1.29003 -0.93944 -0.83374 -0.76518 -0.74896 -0.74836 -0.71199 -0.71177 -0.62274 -0.61565 -0.61250 -0.60533 -0.59384 -0.59285 -0.59250 -0.55491 -0.55136 -0.54628 -0.54097 -0.53959 -0.53788 -0.50603 -0.48300 -0.39057 0.06591 0.11266 0.11371 0.24485 0.24639 0.26235 0.40840 0.47422 0.49658 0.49881 0.58289 0.62572 0.63675 0.63870 0.75661 0.75903 0.77686 0.95559 0.96051 1.06665 1.07961 1.15358 1.16245 1.17160 1.18176 1.21011 1.21589 1.22367 1.26188 1.28933 1.32175 1.32295 1.37122 1.40067 1.42781 1.44731 1.49243 1.50949 1.52972 1.57080 1.62195 1.62846 1.66006 1.85568 1.88405 1.92989 1.95242 1.96224 2.01527 2.05498 2.16287 2.21385 3.03650 3.05850 3.06620 3.06663 3.07815 3.08250 3.08367 3.08440 3.08846 3.10737 3.10845 3.10959 3.11026 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