Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 22-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 37 37 155 (5D, 7F) def2SVP 36 36 C1[X(C6H5O2S)] C1[X(C6H5O2S)] RB3LYP def2SVP FOpt # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 136.128 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:2.4552,-1.1969,-.0154;1.0543,-1.2272,-.0404;.3273,-.0292,-.0349;1.0012,1.1992,-.0043;2.4021,1.2295,.0207;3.129,.0314,.0152;3.0102,-2.1117,-.0196;.5398,-2.1651,-.0637;.4461,2.114,-.0001;2.9166,2.1674,.044;4.1986,.0546,.0343;-1.452,-.0676,-.0666;-1.9113,-1.4633,-.096;-2.0495,.6865,1.2983; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/Proton Affinity/of_smd/dmso/benzenesulfO_O-.log mem=110GB # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 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=32201,71=1,72=21,74=-5,124=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 1/18=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=32205,71=1,72=21,74=-5,124=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 1/18=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.78 1.4014 1.07 1.4014 1.07 1.07 1.4696 1.67 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 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 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|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 D27 D28 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 0.0001 -180.0 -179.9999 0.0 -0.0001 179.9999 180.0 -0.0001 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 120.0 180.0 -60.0 0.0 -179.9999 -180.0 0.0001 0.0 -179.9999 179.9999 0.0 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|estimate D2E/DX2|estimate D2E/DX2 164 A 155 A 272 164 493.6202486079 14 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00666 0.01574 0.02001 0.02069 0.02071 0.02075 0.02084 0.02101 0.02140 0.02275 0.12083 0.13866 0.15808 0.16000 0.16010 0.16037 0.16483 0.21997 0.22034 0.23441 0.25066 0.26978 0.35537 0.37215 0.37228 0.37234 0.37260 0.40675 0.41207 0.41274 0.44108 0.44989 0.45392 0.45822 0.46174 0.78694 -1.66076299e-08 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 A21 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 D27 D28 2.64500 2.64669 2.06780 2.63829 2.06688 2.63974 3.54774 2.64429 2.06697 2.64747 2.06770 2.06619 2.89224 2.89262 2.09349 2.09740 2.09228 2.09549 2.12378 2.06370 2.09605 2.09310 2.09309 2.09515 2.06969 2.11813 2.09365 2.09719 2.09232 2.09251 2.09546 2.09520 1.76567 1.76532 1.98929 -0.00290 -3.12205 3.13274 0.01359 0.00710 -3.14006 -3.12857 0.00746 -0.00352 3.09124 3.11640 -0.07203 0.00573 -3.11398 -3.08903 0.07444 0.50656 2.55657 -2.68178 -0.63178 -0.00151 -3.13596 3.11758 -0.01687 -0.00489 -3.14092 3.12958 -0.00645 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00009 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00007 0.00000 -0.00007 0.00000 0.00002 0.00007 0.00009 0.00021 0.00021 0.00014 0.00014 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00017 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00010 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00006 -0.00002 -0.00000 -0.00005 -0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00004 -0.00000 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00007 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00026 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00011 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00004 -0.00003 -0.00006 -0.00004 -0.00007 0.00001 -0.00001 0.00004 0.00002 0.00019 0.00020 0.00016 0.00016 -0.00001 0.00003 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00003 2.64499 2.64667 2.06781 2.63830 2.06688 2.63975 3.54748 2.64427 2.06697 2.64749 2.06771 2.06619 2.89235 2.89260 2.09348 2.09739 2.09230 2.09550 2.12380 2.06367 2.09604 2.09311 2.09308 2.09514 2.06969 2.11814 2.09366 2.09720 2.09230 2.09251 2.09547 2.09519 1.76566 1.76534 1.98929 -0.00286 -3.12200 3.13272 0.01358 0.00706 -3.14009 -3.12854 0.00750 -0.00354 3.09119 3.11636 -0.07210 0.00573 -3.11400 -3.08899 0.07446 0.50676 2.55676 -2.68162 -0.63162 -0.00152 -3.13593 3.11760 -0.01682 -0.00488 -3.14091 3.12956 -0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.000426 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.022065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3997 1.4006 1.0942 1.3961 1.0937 1.3969 1.8774 1.3993 1.0938 1.401 1.0942 1.0934 1.5305 1.5307 -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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 119.9479 120.1721 119.879 120.0627 121.6837 118.2415 120.0948 119.9255 119.9253 120.0434 118.5845 121.3599 119.9573 120.1603 119.8811 119.8922 120.0612 120.0459 101.1655 101.1452 113.9782 -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|-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 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 D27 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 -0.1664 -178.8806 179.493 0.7788 0.4067 -179.9122 -179.2537 0.4274 -0.2014 177.1153 178.5565 -4.1268 0.3281 -178.4182 -176.9887 4.2651 29.0238 146.4805 -153.6549 -36.1982 -0.0866 -179.6774 178.6241 -0.9667 -0.2805 -179.9616 179.3115 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:2.4552,-1.1969,-.0154;1.0543,-1.2272,-.0404;.3273,-.0292,-.0349;1.0012,1.1992,-.0043;2.4021,1.2295,.0207;3.129,.0314,.0152;3.0102,-2.1117,-.0196;.5398,-2.1651,-.0637;.4461,2.114,-.0001;2.9166,2.1674,.044;4.1986,.0546,.0343;-1.452,-.0676,-.0666;-1.9113,-1.4633,-.096;-2.0495,.6865,1.2983; 0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 2.146700 1.070000 2.146700 3.396345 3.872800 3.396345 2.471400 0.000000 3.872800 3.396345 2.146700 1.070000 2.146700 3.396345 4.942800 4.280590 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 4.942800 2.471400 0.000000 2.146700 3.396345 3.872800 3.396345 2.146700 1.070000 2.471400 4.280590 4.280590 2.471400 0.000000 4.067388 2.761669 1.780000 2.761669 4.067388 4.582800 4.908323 2.892510 2.892510 4.908323 5.652800 0.000000 4.375345 2.975536 2.659333 3.947165 5.086250 5.258489 4.964671 2.549828 4.285275 6.042344 6.296992 1.469600 0.000000 5.056233 3.884384 2.817629 3.356588 4.663018 5.375234 5.930272 4.085536 3.154655 5.331825 6.405974 1.670000 2.566082 0.000000 C6H5O2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:-2.1254,1.2232,.2494;-.7316,1.1803,.1106;-.0905,-.0383,-.1498;-.8433,-1.2141,-.2715;-2.2371,-1.1712,-.1327;-2.8782,.0474,.1277;-2.6149,2.1537,.4483;-.1568,2.078,.2035;-.3538,-2.1446,-.4703;-2.8119,-2.069,-.2256;-3.9425,.0802,.2337;1.6799,-.0928,-.3261;2.2309,1.259,-.1565;2.324,-1.1061,.8346; 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0.000000 1.399672 0.000000 2.421996 1.396124 0.000000 2.797736 2.419974 1.396888 0.000000 2.424896 2.797525 2.422095 1.399296 0.000000 1.400570 2.424445 2.798247 2.424591 1.400982 0.000000 1.094234 2.167017 3.414414 3.891937 3.416171 2.164692 0.000000 2.182541 1.093743 2.142558 3.398677 3.890738 3.426985 2.524179 0.000000 3.891076 3.401017 2.147032 1.093793 2.178861 3.425090 4.985191 4.282130 0.000000 3.416074 3.891686 3.414548 2.166509 1.094182 2.165040 4.318783 4.984823 2.518339 0.000000 2.165931 3.415893 3.891626 3.415840 2.166139 1.093379 2.493397 4.335310 4.332256 2.493561 0.000000 4.154060 2.844096 1.877382 2.844719 4.154064 4.674498 5.010609 2.927853 2.935006 5.010645 5.767731 0.000000 4.342101 2.963045 2.641936 3.901130 5.030509 5.209415 4.952752 2.526765 4.220742 6.001905 6.266574 1.530507 0.000000 5.009123 3.871056 2.641704 3.004053 4.372553 5.212975 5.968544 4.163800 2.612496 4.998908 6.270687 1.530710 2.567034 0.000000 C6H5O2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:-2.1667,1.2182,.0625;-.7714,1.2063,-.0482;-.0863,-.0077,-.1265;-.791,-1.2132,-.0904;-2.1861,-1.2062,.0175;-2.876,.0109,.0911;-2.7048,2.1684,.1323;-.1878,2.1313,-.055;-.2276,-2.15,-.127;-2.7396,-2.1495,.0513;-3.9661,.018,.1761;1.7769,-.0185,-.3563;2.1669,1.2965,.3229;2.1657,-1.268,.4378; 3.3476222 0.9750701 0.7767735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 16 8 8 -0.010331660 0.017539716 -0.001728364 0.013806621 0.014382025 -0.000875098 0.018919452 -0.010484097 0.021680743 0.012879792 -0.013723387 -0.000885192 -0.012601065 -0.016112373 -0.002100959 -0.016011527 -0.002055717 0.000114692 0.008960180 -0.014720169 0.000094773 -0.011099813 -0.013077724 0.000360305 -0.010135374 0.014209664 0.001641289 0.007907654 0.015005115 0.000509470 0.016821656 0.000443147 0.000355101 -0.060729902 0.098000644 0.030077087 -0.000038845 -0.062330567 0.000654544 0.041652832 -0.027076278 -0.049898392 0.098000644 0.025496120 9 -779.990205389 PT3158.200S 2025-09-22T11:05:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H S O O 0.006575 -0.012117 -0.096796 -0.001295 -0.002180 0.002483 -0.009587 -0.036723 -0.033469 -0.007021 -0.008344 0.584685 -0.631549 -0.754662 -1.00000 -88.90899 -19.02213 -19.02149 -10.18164 -10.18153 -10.18080 -10.17664 -10.17578 -10.16581 -7.98397 -5.95227 -5.95224 -5.94558 -0.96135 -0.86144 -0.83367 -0.72542 -0.72519 -0.59672 -0.58520 -0.53752 -0.49139 -0.43841 -0.42987 -0.40799 -0.40312 -0.37124 -0.34951 -0.34379 -0.34006 -0.32824 -0.24930 -0.24823 -0.22348 -0.22138 -0.20541 -0.14949 -0.00232 -0.00095 0.07938 0.11713 0.11836 0.13456 0.14608 0.15923 0.16789 0.18025 0.21698 0.29647 0.30113 0.32014 0.32373 0.36645 0.41234 0.41856 0.44122 0.45021 0.46208 0.47513 0.48728 0.51609 0.53761 0.54218 0.54560 0.57066 0.60523 0.61057 0.64168 0.65738 0.66526 0.67593 0.68473 0.70548 0.72027 0.73966 0.74018 0.74452 0.76548 0.76767 0.80766 0.82474 0.84818 0.88898 0.90868 0.93744 0.98852 1.00719 1.07971 1.09842 1.10719 1.13192 1.15768 1.17151 1.19476 1.22517 1.24378 1.25601 1.27016 1.28472 1.29412 1.30976 1.32252 1.38028 1.47636 1.52887 1.63386 1.67522 1.70093 1.71735 1.75318 1.76189 1.76446 1.77284 1.80400 1.82501 1.85946 1.89120 1.95094 1.95986 1.99132 1.99441 2.04293 2.11212 2.14883 2.15612 2.20658 2.28763 2.31022 2.31678 2.32819 2.36018 2.37732 2.53657 2.60500 2.62119 2.65522 2.71946 2.72455 2.72710 2.74210 2.74717 2.75243 2.76023 2.79207 2.85076 2.87671 2.89855 2.91194 2.99228 3.02471 3.11558 3.21620 3.27256 3.38883 3.60416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H S O O -0.009761 -0.024679 -0.122192 -0.022895 -0.011799 -0.010266 -0.001132 -0.031740 -0.031374 -0.000833 0.001121 0.635698 -0.683819 -0.686330 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6095 -0.0775 -1.9137 9.7985 -79.5956 -66.6497 -64.4873 -0.1211 -4.8893 0.5134 -9.3514 3.5945 5.7569 -0.1211 -4.8893 0.5134 -43.1655 -0.5888 2.1771 -21.6834 -0.4087 -7.2637 8.3493 0.4677 -4.0028 0.6554 -1384.4646 -439.3042 -90.8761 -0.5267 -26.3118 -0.8618 1.0934 4.8938 -0.4421 -334.1383 -261.7080 -94.7788 2.4083 -10.0071 0.9140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -779.9902054 3.391E-9 2.205E-5 -6.3965067,2.6885288,3.7079778,-0.9569451,4.2807962,-0.2821943 C01 [X(C6H5O2S1)] 3.717589 0.2982228 -0.975631 -0.000000499 0.000013111 -0.000016922 0.000006717 0.000001687 -0.000009988 -0.000029162 0.000005524 0.000001145 -0.000007308 -0.000003820 0.000016296 -0.000008848 -0.000001541 0.000006534 -0.000005233 -0.000006228 0.000000176 0.000003036 -0.000001107 -0.000022686 -0.000002085 -0.000000975 -0.000018931 -0.000002023 0.000001930 0.000019919 0.000001703 0.000003334 0.000020950 0.000004283 0.000004850 -0.000003156 0.000042126 0.000083260 -0.000022244 -0.000010808 -0.000078863 0.000022706 0.000008102 -0.000021161 0.000006201 136.128 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:2.468,-1.2009,-.0934;1.0694,-1.2509,-.1169;.326,-.0721,-.0331;.9758,1.1593,.0788;2.3738,1.2144,.1001;3.1219,.0332,.0109;3.0523,-2.1243,-.1507;.5294,-2.2,-.1794;.369,2.0649,.1692;2.8847,2.1775,.1929;4.2144,.0745,.028;-1.5469,-.136,-.1465;-1.8309,-1.5283,.4221;-1.9392,1.0101,.7893; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 36 C1[X(C6H5O2S)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:2.468,-1.2009,-.0934;1.0694,-1.2509,-.1169;.326,-.0721,-.0331;.9758,1.1593,.0788;2.3738,1.2144,.1001;3.1219,.0332,.0109;3.0523,-2.1243,-.1507;.5294,-2.2,-.1794;.369,2.0649,.1692;2.8847,2.1775,.1929;4.2144,.0745,.028;-1.5469,-.136,-.1465;-1.8309,-1.5283,.4221;-1.9392,1.0101,.7893; Title Card Required Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3997 1.4006 1.0942 1.3961 1.0937 1.3969 1.8774 1.3993 1.0938 1.401 1.0942 1.0934 1.5305 1.5307 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 119.9479 120.1721 119.879 120.0627 121.6837 118.2415 120.0948 119.9255 119.9253 120.0434 118.5845 121.3599 119.9573 120.1603 119.8811 119.8922 120.0612 120.0459 101.1655 101.1452 113.9782 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|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 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 D27 D28 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 -0.1664 -178.8806 179.493 0.7788 0.4067 -179.9122 -179.2537 0.4274 -0.2014 177.1153 178.5565 -4.1268 0.3281 -178.4182 -176.9887 4.2651 29.0238 146.4805 -153.6549 -36.1982 -0.0866 -179.6774 178.6241 -0.9667 -0.2805 -179.9616 179.3115 -0.3696 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|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 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. 0.00748 0.01282 0.01756 0.01839 0.02095 0.02524 0.02578 0.02738 0.03042 0.03130 0.10093 0.10439 0.10825 0.10918 0.12021 0.12197 0.16246 0.17439 0.18708 0.18860 0.19546 0.27762 0.29113 0.35341 0.35440 0.35509 0.35705 0.35829 0.38613 0.41050 0.41539 0.44033 0.46149 0.47337 0.47442 0.51204 Angle between quadratic step and forces= 50.58 degrees. 1 2 0.00010961 0.00000001 0.00000001 0.00000000 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 A21 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 D27 D28 2.64500 2.64669 2.06780 2.63829 2.06688 2.63974 3.54774 2.64429 2.06697 2.64747 2.06770 2.06619 2.89224 2.89262 2.09349 2.09740 2.09228 2.09549 2.12378 2.06370 2.09605 2.09310 2.09309 2.09515 2.06969 2.11813 2.09365 2.09719 2.09232 2.09251 2.09546 2.09520 1.76567 1.76532 1.98929 -0.00290 -3.12205 3.13274 0.01359 0.00710 -3.14006 -3.12857 0.00746 -0.00352 3.09124 3.11640 -0.07203 0.00573 -3.11398 -3.08903 0.07444 0.50656 2.55657 -2.68178 -0.63178 -0.00151 -3.13596 3.11758 -0.01687 -0.00489 -3.14092 3.12958 -0.00645 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00035 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00021 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00005 0.00007 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00016 0.00015 0.00018 0.00016 0.00001 0.00004 0.00005 0.00008 0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00035 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00021 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00005 0.00007 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00016 0.00015 0.00018 0.00016 0.00001 0.00004 0.00005 0.00008 0.00001 -0.00000 -0.00002 -0.00004 2.64498 2.64668 2.06782 2.63830 2.06688 2.63973 3.54739 2.64428 2.06697 2.64748 2.06772 2.06620 2.89245 2.89260 2.09348 2.09739 2.09230 2.09549 2.12381 2.06367 2.09606 2.09308 2.09310 2.09513 2.06971 2.11813 2.09367 2.09720 2.09229 2.09251 2.09548 2.09518 1.76565 1.76532 1.98929 -0.00285 -3.12199 3.13275 0.01361 0.00705 -3.14009 -3.12856 0.00748 -0.00355 3.09122 3.11635 -0.07206 0.00573 -3.11402 -3.08904 0.07439 0.50672 2.55672 -2.68161 -0.63161 -0.00151 -3.13592 3.11763 -0.01679 -0.00488 -3.14092 3.12956 -0.00649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.000423 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.660134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3997 1.4006 1.0942 1.3961 1.0937 1.3969 1.8774 1.3993 1.0938 1.401 1.0942 1.0934 1.5305 1.5307 -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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 119.9479 120.1721 119.879 120.0627 121.6837 118.2415 120.0948 119.9255 119.9253 120.0434 118.5845 121.3599 119.9573 120.1603 119.8811 119.8922 120.0612 120.0459 101.1655 101.1452 113.9782 -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|-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 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 D27 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 -0.1664 -178.8806 179.493 0.7788 0.4067 -179.9122 -179.2537 0.4274 -0.2014 177.1153 178.5565 -4.1268 0.3281 -178.4182 -176.9887 4.2651 29.0238 146.4805 -153.6549 -36.1982 -0.0866 -179.6774 178.6241 -0.9667 -0.2805 -179.9616 179.3115 -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|-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 1 def2SVP (5D, 7F) 164 A 155 A 155 272 164 37 37 494.4849170833 14 14 14 1.00e+00 60 F 0.000000 1.399672 0.000000 2.421996 1.396124 0.000000 2.797736 2.419974 1.396888 0.000000 2.424896 2.797525 2.422095 1.399296 0.000000 1.400570 2.424445 2.798247 2.424591 1.400982 0.000000 1.094234 2.167017 3.414414 3.891937 3.416171 2.164692 0.000000 2.182541 1.093743 2.142558 3.398677 3.890738 3.426985 2.524179 0.000000 3.891076 3.401017 2.147032 1.093793 2.178861 3.425090 4.985191 4.282130 0.000000 3.416074 3.891686 3.414548 2.166509 1.094182 2.165040 4.318783 4.984823 2.518339 0.000000 2.165931 3.415893 3.891626 3.415840 2.166139 1.093379 2.493397 4.335310 4.332256 2.493561 0.000000 4.154060 2.844096 1.877382 2.844719 4.154064 4.674498 5.010609 2.927853 2.935006 5.010645 5.767731 0.000000 4.342101 2.963045 2.641936 3.901130 5.030509 5.209415 4.952752 2.526765 4.220742 6.001905 6.266574 1.530507 0.000000 5.009123 3.871056 2.641704 3.004053 4.372553 5.212975 5.968544 4.163800 2.612496 4.998908 6.270687 1.530710 2.567034 0.000000 C6H5O2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;12;7;8;9;10;11/rA:14nC0C0C0C0C0C0H0H0H0H0H0S0O0O0/rB:;;;;;;;;;;;;;/rC:-2.1667,1.2182,.0625;-.7714,1.2063,-.0482;-.0863,-.0077,-.1265;-.791,-1.2132,-.0904;-2.1861,-1.2062,.0175;-2.876,.0109,.0911;-2.7048,2.1684,.1323;-.1878,2.1313,-.055;-.2276,-2.15,-.127;-2.7396,-2.1495,.0513;-3.9661,.018,.1761;1.7769,-.0185,-.3563;2.1669,1.2965,.3229;2.1657,-1.268,.4378; 3.3476222 0.9750701 0.7767735 1 -779.990205389 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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. Keep R1 ints in memory in canonical form, NReq=108683794. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.70D-15 2.22D-09 XBig12= 1.45D+02 5.45D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.70D-15 2.22D-09 XBig12= 3.81D+01 1.32D+00. 42 vectors produced by pass 2 Test12= 9.70D-15 2.22D-09 XBig12= 3.24D-01 9.41D-02. 42 vectors produced by pass 3 Test12= 9.70D-15 2.22D-09 XBig12= 2.84D-03 9.02D-03. 42 vectors produced by pass 4 Test12= 9.70D-15 2.22D-09 XBig12= 7.55D-06 6.08D-04. 36 vectors produced by pass 5 Test12= 9.70D-15 2.22D-09 XBig12= 9.14D-09 1.90D-05. 11 vectors produced by pass 6 Test12= 9.70D-15 2.22D-09 XBig12= 1.03D-11 6.27D-07. 3 vectors produced by pass 7 Test12= 9.70D-15 2.22D-09 XBig12= 1.15D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 45 vectors. Isotropic polarizability for W= 0.000000 117.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT946S 2025-09-22T11:05:30.000 -88.90899 -19.02213 -19.02149 -10.18164 -10.18153 -10.18080 -10.17664 -10.17578 -10.16581 -7.98397 -5.95227 -5.95224 -5.94558 -0.96135 -0.86144 -0.83367 -0.72542 -0.72519 -0.59672 -0.58520 -0.53752 -0.49139 -0.43841 -0.42987 -0.40799 -0.40312 -0.37124 -0.34951 -0.34379 -0.34006 -0.32824 -0.24930 -0.24823 -0.22348 -0.22138 -0.20541 -0.14949 -0.00232 -0.00095 0.07938 0.11713 0.11836 0.13456 0.14608 0.15923 0.16789 0.18025 0.21698 0.29647 0.30113 0.32014 0.32373 0.36645 0.41234 0.41856 0.44122 0.45021 0.46208 0.47513 0.48728 0.51609 0.53761 0.54218 0.54560 0.57066 0.60523 0.61057 0.64168 0.65738 0.66526 0.67593 0.68473 0.70548 0.72027 0.73966 0.74018 0.74452 0.76548 0.76767 0.80766 0.82474 0.84818 0.88898 0.90868 0.93744 0.98852 1.00719 1.07971 1.09842 1.10719 1.13192 1.15768 1.17151 1.19476 1.22517 1.24378 1.25601 1.27016 1.28472 1.29412 1.30976 1.32252 1.38028 1.47636 1.52887 1.63386 1.67522 1.70093 1.71735 1.75318 1.76189 1.76446 1.77284 1.80400 1.82501 1.85946 1.89120 1.95094 1.95986 1.99132 1.99441 2.04293 2.11212 2.14883 2.15612 2.20658 2.28763 2.31022 2.31678 2.32819 2.36018 2.37732 2.53657 2.60500 2.62119 2.65522 2.71946 2.72455 2.72710 2.74210 2.74717 2.75243 2.76023 2.79207 2.85076 2.87671 2.89855 2.91194 2.99228 3.02471 3.11558 3.21620 3.27256 3.38883 3.60416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H S O O -0.009761 -0.024678 -0.122192 -0.022895 -0.011800 -0.010266 -0.001132 -0.031740 -0.031374 -0.000832 0.001121 0.635698 -0.683818 -0.686330 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 C C C C C C S O O -0.010892 -0.056418 -0.122192 -0.054270 -0.012632 -0.009145 0.635698 -0.683818 -0.686330 -1.00000 159.538 -0.181 139.058 -2.921 0.784 53.142 180.215 -0.035 175.735 -1.201 0.301 66.191 -5.8922 -0.0033 -0.0028 -0.0019 4.9105 27.9364 68.1289 129.2460 172.6385 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 62.7972 129.2187 172.6315 261.2678 368.3336 402.2444 418.2718 457.2648 572.0682 627.7154 672.6832 727.1358 779.0638 875.7663 944.3811 982.8661 1007.8534 1013.9513 1029.8015 1038.3422 1059.8961 1070.7457 1087.9826 1150.5159 1155.7239 1297.9883 1365.7514 1462.7323 1490.0678 1632.7275 1635.8704 3161.9592 3167.3655 3176.8253 3179.0148 3190.3823 6.6077 5.8436 6.7899 8.5604 7.9034 5.7076 2.8174 13.0876 4.4059 6.3747 6.4965 1.6626 1.9798 1.2463 1.4257 13.8428 1.4044 6.5732 1.3749 2.4312 2.2835 2.6461 3.0669 1.0877 1.1368 1.3785 8.7842 2.2580 2.2710 6.0704 6.5632 1.0856 1.0878 1.0920 1.0947 1.0991 0.0154 0.0575 0.1192 0.3443 0.6317 0.5441 0.2904 1.6123 0.8495 1.4799 1.7320 0.5179 0.7080 0.5632 0.7492 7.8789 0.8405 3.9816 0.8591 1.5444 1.5114 1.7874 2.1389 0.8483 0.8947 1.3683 9.6538 2.8464 2.9709 9.5345 10.3482 6.3950 6.4295 6.4935 6.5180 6.5916 2.1954 5.5727 1.1138 0.6240 0.9274 40.8375 0.1806 28.0452 73.6162 0.0733 19.8758 51.6083 39.5437 3.3309 17.2843 170.6042 11.4850 12.2518 3.7641 7.5190 228.3382 38.3761 105.5731 0.0787 0.1507 3.6319 0.0296 17.5121 6.2255 1.5692 0.1876 1.5190 5.8008 2.6808 49.4774 39.5750 -0.05 0.00 -0.22 -0.05 0.04 -0.20 0.00 0.05 0.00 0.05 0.03 0.20 0.05 -0.01 0.21 0.00 -0.02 -0.00 -0.08 -0.01 -0.38 -0.10 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