Gaussian 16 GINC-GATCHAN66 ISARFRAZ OPT ES64L-G16RevA.03 13-Nov-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 51 52 176 (5D, 7F) def2SVP 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] C1[X(C6H4S4)] UwB97XD def2SVP FOpt #P wb97xd/def2svp opt freq=noraman 200.32419999999996 1 2 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-4.1454,3.1701,-6.1329;-3.7917,4.065,-6.8653;-4.9812,3.872,-5.3436;-3.8181,5.2276,-6.5928;-4.6144,5.1325,-5.4439;-4.4064,1.9021,-6.2519;-3.7624,1.0081,-7.0775;-4.8791,1.1351,-5.4385;-3.7018,-.0184,-6.8881;-4.4502,.0658,-5.7502;-4.6485,-.8094,-5.1493;-3.2243,-.8397,-7.4019;-4.8763,5.9363,-4.7717;-3.37,6.0818,-7.0783; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1336972.1.llarga3d.q/Gau-38958.inp" -scrdir="/sgetmp/1336972.1.llarga3d.q/" chk=ttf_opt.chk nproc=2 mem=4GB #P wb97xd/def2svp opt freq=noraman 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=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 OPT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 32 32 12 12 12 32 32 12 12 1 1 1 1 12.0000000 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 2 3 6 3 4 5 4 5 5 14 13 7 8 8 9 10 10 10 12 11 1.2093 1.3469 1.3 1.941 1.1944 1.9588 2.1796 1.3165 1.4011 1.08 1.08 1.3768 1.2138 1.9873 1.0455 1.7671 1.1935 1.3646 1.08 1.08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 3 1 1 1 1 2 5 2 3 4 1 1 6 6 8 6 7 10 7 8 8 9 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 10 6 6 4 5 4 5 14 14 13 13 13 7 8 9 10 9 10 12 12 11 9 11 11 136.4744 115.9379 125.1468 80.8492 69.951 106.3476 131.1608 131.1608 163.5447 126.6978 126.6978 126.4663 129.2833 123.7803 73.3694 86.9023 104.5478 133.3182 133.3182 157.1487 118.042 120.979 120.979 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 A24 A25 3 3 4 4 14 14 13 13 -1 -2 166.5897 estimate D2E/DX2|estimate D2E/DX2 183.7151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 6 6 2 2 3 3 1 1 1 14 1 1 1 6 8 6 6 6 12 12 1 1 1 1 1 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 9 9 2 2 3 3 6 6 6 6 4 5 5 5 7 7 8 9 9 10 10 10 10 10 4 5 4 5 7 8 7 8 14 13 13 13 9 10 10 12 12 11 9 11 8 11 166.8837 157.6801 -163.7925 -175.0024 35.5909 -172.3385 174.6552 -33.2742 167.129 155.9945 -162.7551 -4.6873 153.6207 155.2076 -152.8312 -178.0275 179.096 -174.527 -4.6426 175.3574 -178.297 1.703 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 0.10000e-02 0.10000e-05 F 186 A 176 A 326 186 1112.5879079721 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 31 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01147 0.01392 0.01562 0.02629 0.03483 0.03869 0.05881 0.06265 0.08782 0.10200 0.10742 0.11991 0.13072 0.14167 0.15669 0.16466 0.17529 0.22161 0.22406 0.23501 0.27399 0.27997 0.34975 0.35838 0.36000 0.36028 0.36074 0.36626 0.42578 0.45354 0.54006 0.65668 1.38697 1.74100 2.58241 3.72169 -3.52307875e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.27026 3.27243 2.64510 5.51478 3.26994 4.97184 4.97159 3.26924 2.54367 2.06217 2.06219 3.27214 3.27249 5.51564 3.26909 4.97174 3.26910 2.54381 2.06220 2.06219 2.13927 2.13865 1.66747 1.19421 1.19394 1.66715 2.05802 2.18284 2.80819 2.05844 2.18217 2.13917 2.13919 1.66735 1.19415 1.09894 1.66731 2.05790 2.18261 2.80806 2.04261 2.05822 2.18235 2.80865 3.14191 -3.14005 -3.14012 3.14015 3.14001 -0.00066 3.14055 -3.14096 0.00025 -3.14136 -3.14031 3.14126 0.00017 3.14080 3.14093 -3.14079 -3.14095 -3.14122 3.14147 -0.00028 3.14148 3.14119 -0.00057 0.00036 -0.00009 0.00003 0.00006 -0.00017 -0.00005 -0.00000 -0.00003 0.00005 0.00000 0.00000 -0.00004 -0.00011 -0.00003 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00003 0.00006 -0.00000 -0.00001 0.00005 0.00006 -0.00003 -0.00001 -0.00000 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00034 -0.00027 0.00002 0.00011 -0.00001 -0.00007 0.00008 0.00005 -0.00006 -0.00001 -0.00000 0.00014 0.00002 0.00020 0.00009 -0.00001 0.00010 -0.00002 -0.00002 0.00001 -0.00013 0.00009 -0.00008 -0.00007 0.00003 -0.00001 0.00001 -0.00001 -0.00032 0.00027 -0.00033 0.00004 -0.00008 -0.00002 -0.00003 0.00001 -0.00006 0.00007 -0.00002 0.00004 0.00009 -0.00010 0.00001 -0.00003 -0.00009 -0.00090 -0.00073 0.00078 0.00083 0.00039 0.00056 -0.00013 0.00004 0.00007 -0.00043 0.00003 -0.00001 0.00038 0.00032 -0.00039 -0.00035 -0.00022 -0.00102 0.00015 0.00046 0.00023 -0.00011 0.00022 -0.00030 -0.00000 -0.00019 -0.00015 -0.00003 -0.00012 -0.00003 0.00005 0.00001 -0.00000 0.00007 -0.00007 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00008 0.00000 -0.00000 0.00008 0.00012 -0.00000 -0.00003 0.00017 -0.00012 0.00021 -0.00006 0.00005 -0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00006 0.00001 -0.00005 -0.00008 -0.00018 0.00014 0.00014 0.00023 0.00012 -0.00005 -0.00016 -0.00014 -0.00021 0.00012 -0.00005 -0.00006 -0.00008 0.00007 -0.00004 -0.00001 0.00026 -0.00000 -0.00009 0.00003 0.00012 0.00056 -0.00057 0.00002 -0.00008 -0.00015 -0.00010 -0.00004 0.00003 -0.00001 -0.00000 -0.00000 0.00021 -0.00005 0.00021 0.00009 0.00003 0.00012 -0.00005 -0.00001 0.00000 -0.00014 0.00018 -0.00008 -0.00008 0.00011 0.00012 0.00001 -0.00004 -0.00015 0.00015 -0.00012 -0.00002 -0.00003 -0.00005 -0.00005 -0.00001 -0.00005 0.00005 -0.00004 0.00009 0.00007 -0.00013 0.00007 -0.00002 -0.00014 -0.00099 -0.00090 0.00091 0.00097 0.00061 0.00068 -0.00019 -0.00012 -0.00007 -0.00064 0.00016 -0.00007 0.00032 0.00024 -0.00032 -0.00039 -0.00023 -0.00076 0.00015 0.00037 0.00026 0.00001 3.27082 3.27186 2.64512 5.51470 3.26978 4.97174 4.97156 3.26927 2.54366 2.06217 2.06219 3.27235 3.27244 5.51585 3.26918 4.97176 3.26922 2.54377 2.06219 2.06219 2.13913 2.13883 1.66739 1.19414 1.19404 1.66727 2.05803 2.18280 2.80804 2.05859 2.18206 2.13915 2.13916 1.66730 1.19410 1.09893 1.66726 2.05795 2.18257 2.80815 2.04268 2.05809 2.18242 2.80863 3.14177 -3.14104 -3.14102 3.14107 3.14098 -0.00005 3.14123 -3.14115 0.00013 -3.14144 -3.14095 3.14141 0.00011 3.14112 3.14117 -3.14111 -3.14134 -3.14145 3.14070 -0.00013 -3.14133 3.14145 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000057 0.001618 0.000622 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.631145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 2 3 6 3 4 5 4 5 5 14 13 7 8 8 9 10 10 10 12 11 1.7305 1.7317 1.3997 2.9183 1.7304 2.631 2.6309 1.73 1.346 1.0913 1.0913 1.7315 1.7317 2.9188 1.7299 2.6309 1.7299 1.3461 1.0913 1.0913 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 3 1 1 1 1 2 5 2 3 4 1 1 6 6 8 6 7 10 7 8 8 9 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 10 6 6 4 5 4 5 14 14 13 13 13 7 8 9 10 9 10 12 12 11 9 11 11 122.5709 122.5357 95.5389 68.4234 68.4075 95.5207 117.9161 125.0677 160.8974 117.9401 125.0292 122.5652 122.5664 95.5322 68.4197 62.9644 95.5296 117.909 125.0544 160.8902 117.0332 117.9275 125.0393 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 A24 3 4 14 13 -1 160.9238 -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 6 6 6 6 2 2 3 3 1 1 1 14 1 1 1 6 8 6 6 6 12 1 1 1 1 1 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 9 2 2 3 3 6 6 6 6 4 5 5 5 7 7 8 9 9 10 10 10 10 4 5 4 5 7 8 7 8 14 13 13 13 9 10 10 12 12 11 9 11 8 -179.9118 -179.9157 179.9176 179.9092 -0.038 179.9402 -179.964 0.0142 -179.9868 -179.9265 179.9808 0.0099 179.9546 179.9618 -179.9543 -179.9633 -179.9785 179.9928 -0.0159 -180.0066 179.9771 -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 Grimme-D2 -0.0057405522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-4.1454,3.1701,-6.1329;-3.7917,4.065,-6.8653;-4.9812,3.872,-5.3436;-3.8181,5.2276,-6.5928;-4.6144,5.1325,-5.4439;-4.4064,1.9021,-6.2519;-3.7625,1.0081,-7.0775;-4.8791,1.1351,-5.4385;-3.7017,-.0184,-6.8881;-4.4502,.0658,-5.7502;-4.6485,-.8094,-5.1493;-3.2243,-.8397,-7.4019;-4.8763,5.9363,-4.7718;-3.37,6.0818,-7.0783; 0.000000 1.209306 0.000000 1.346926 1.941030 0.000000 2.133518 1.194371 2.179580 0.000000 2.132075 1.958760 1.316548 1.401086 0.000000 1.300000 2.330702 2.244098 3.394246 3.336385 0.000000 2.390242 3.064427 3.562875 4.247614 4.517234 1.376822 0.000000 2.271911 3.435471 2.740482 4.382499 4.006144 1.213826 1.987323 0.000000 3.306572 4.084433 4.376958 5.255540 5.426798 2.142332 1.045544 2.195006 0.000000 3.142589 4.203652 3.864544 5.268142 5.078593 1.904130 1.767126 1.193535 1.364607 0.000000 4.129987 5.238189 4.697255 6.262444 5.949279 2.937130 2.794021 1.979369 2.132071 1.080000 0.000000 4.305436 4.966452 5.433523 6.149685 6.436825 3.199547 1.951645 3.239264 1.080000 2.247380 2.665252 0.000000 3.168390 3.010111 2.144553 2.222155 1.080000 4.322742 5.553770 4.847259 6.427782 5.966692 6.760069 7.453853 0.000000 3.158102 2.071451 3.238597 1.080000 2.263031 4.384898 5.088931 5.425570 6.112200 6.254893 7.269472 6.930606 2.758678 0.000000 C6H4S4(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.6239,-.0902,.128;1.4578,-.9517,-.0291;1.4,.9872,-.0978;2.6362,-.798,.0905;2.6402,.6028,.1202;-.6413,.0558,-.1328;-1.6061,-.9252,-.0805;-1.339,1.0434,-.0267;-2.619,-.7355,.0962;-2.4383,.6158,.1554;-3.2657,1.2788,.3609;-3.4857,-1.3722,.1951;3.4939,1.2423,.2891;3.4433,-1.5126,.1553; 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1.6798050 0.5602387 0.4201221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-4.208,3.2653,-6.1225;-3.399,4.2752,-7.2709;-5.0583,4.1154,-4.8756;-3.8779,5.7712,-6.5449;-4.6434,5.6972,-5.4401;-4.1766,1.8677,-6.1937;-3.3264,1.017,-7.4391;-4.9846,.8572,-5.0428;-3.7374,-.5644,-6.8713;-4.5022,-.6382,-5.766;-4.837,-1.5646,-5.2964;-3.36,-1.422,-7.4308;-5.0189,6.5544,-4.8789;-3.5402,6.6974,-7.0129; 0.000000 1.730143 0.000000 1.732187 2.918283 0.000000 2.562617 1.730439 2.630851 0.000000 2.563049 2.631024 1.729932 1.346096 0.000000 1.399757 2.749748 2.750877 3.930629 3.930739 0.000000 2.750524 3.263367 4.378484 4.868892 5.256821 1.731260 0.000000 2.750958 4.377416 3.263351 5.256285 4.868213 1.731710 2.918475 0.000000 3.930531 4.867899 5.256346 6.345597 6.486676 2.562678 1.729770 2.630688 0.000000 3.930752 5.255799 4.868199 6.486661 6.345320 2.562905 2.630795 1.729793 1.346134 0.000000 4.940203 6.330079 5.699883 7.502814 7.265742 3.608588 3.679329 2.439501 2.165643 1.091263 0.000000 4.939829 5.699649 6.330647 7.266077 7.502874 3.608256 2.439293 3.679292 1.091275 2.165724 2.599531 0.000000 3.608659 3.679777 2.439269 2.165867 1.091273 4.940002 6.331033 5.699644 7.502677 7.265509 8.131733 8.537451 0.000000 3.608049 2.439950 3.679526 1.091262 2.165873 4.939812 5.700354 6.330503 7.265866 7.502714 8.537438 8.132171 2.600208 0.000000 C6H4S4(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.7,-.001,-.0017;1.6312,-1.4591,-.0004;1.632,1.4592,-.0012;3.1729,-.6732,.0023;3.1729,.6729,.0018;-.6997,-.0004,-.0011;-1.6322,-1.4592,-.0008;-1.6314,1.4593,-.0001;-3.1727,-.6725,.0013;-3.1724,.6736,.0017;-4.0657,1.3004,.0036;-4.0662,-1.2991,.0029;4.066,1.2999,.0028;4.066,-1.3003,.0037; 1.6797765 0.5602453 0.4201242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-4.2075,3.2653,-6.1217;-3.3985,4.2753,-7.2707;-5.0575,4.1153,-4.8751;-3.8783,5.7712,-6.5451;-4.6434,5.6971,-5.4401;-4.1763,1.8678,-6.1932;-3.3259,1.0171,-7.4388;-4.9846,.8571,-5.0425;-3.7373,-.5645,-6.8714;-4.5023,-.6383,-5.7662;-4.8379,-1.5647,-5.2972;-3.3602,-1.4221,-7.431;-5.019,6.5548,-4.8796;-3.5413,6.6974,-7.0134; 0.000000 1.730544 0.000000 1.731697 2.918294 0.000000 2.562626 1.730375 2.630854 0.000000 2.562838 2.630982 1.730008 1.346050 0.000000 1.399729 2.749922 2.750507 3.930552 3.930559 0.000000 2.750749 3.263374 4.378319 4.868797 5.256723 1.731540 0.000000 2.750934 4.377686 3.263227 5.256357 4.868231 1.731728 2.918751 0.000000 3.930722 4.868061 5.256249 6.345633 6.486693 2.562896 1.729929 2.630887 0.000000 3.930811 5.255967 4.868114 6.486694 6.345346 2.562987 2.630929 1.729934 1.346128 0.000000 4.940268 6.330269 5.699880 7.502890 7.265836 3.608670 3.679442 2.439642 2.165575 1.091264 0.000000 4.940038 5.699782 6.330537 7.266097 7.502874 3.608481 2.439421 3.679479 1.091268 2.165724 2.599439 0.000000 3.608596 3.679529 2.439863 2.165407 1.091266 4.940062 6.331059 5.700101 7.502957 7.265927 8.132287 8.537682 0.000000 3.608117 2.439905 3.679508 1.091255 2.165771 4.939793 5.700310 6.330592 7.265953 7.502778 8.537537 8.132249 2.599403 0.000000 C6H4S4(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.7001,-.0006,-.0012;1.6314,-1.4591,-.0003;1.6318,1.4591,-.0006;3.1729,-.6731,.0014;3.1728,.673,.0013;-.6997,-.0002,-.0009;-1.632,-1.4593,-.0005;-1.6315,1.4594,-.0002;-3.1727,-.6727,.0011;-3.1725,.6734,.0013;-4.0659,1.3001,.0021;-4.0662,-1.2994,.0023;4.0664,1.2994,.0018;4.0661,-1.3,.0021; 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1.6796455 0.5602471 0.4201169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 14 MxSgA2= 14. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 14 MxSgA2= 14. 1 0.7559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C S S C C C S S C C H H H H 13 33 33 13 13 13 33 33 13 13 1 1 1 1 0.01116 0.03376 0.01772 0.01548 0.05696 -0.00374 -0.00092 0.00291 0.00190 0.01703 -0.00199 -0.00051 -0.00423 -0.00027 12.54299 11.59486 6.08727 17.40610 64.03039 -4.20888 -0.31752 1.00042 2.13343 19.14255 -8.89878 -2.27787 -18.90475 -1.21745 4.47565 4.13733 2.17209 6.21093 22.84764 -1.50183 -0.11330 0.35698 0.76126 6.83054 -3.17531 -0.81280 -6.74568 -0.43442 4.18389 3.86763 2.03049 5.80605 21.35824 -1.40393 -0.10591 0.33371 0.71164 6.38527 -2.96831 -0.75982 -6.30595 -0.40610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.039164 0.027278 -0.394897 -0.018256 -0.209344 0.004614 0.021907 -0.134454 -0.021218 -0.070510 0.004614 0.002610 0.011149 0.000940 -0.050515 0.026302 -0.303296 -0.005273 -0.228986 0.002422 0.018445 -0.171260 -0.023054 -0.084013 -0.003302 -0.000968 -0.009517 0.002791 0.089679 -0.053580 0.698193 0.023530 0.438330 -0.007036 -0.040352 0.305714 0.044272 0.154523 -0.001312 -0.001642 -0.001631 -0.003732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.011407 -0.021052 0.018187 -0.010093 0.002098 -0.001098 0.003920 -0.003512 0.003323 -0.002765 -0.010200 0.004953 0.029138 -0.006676 -0.054327 -0.017674 0.045212 -0.015558 -0.081942 0.004716 -0.013422 0.085099 0.014816 0.038349 -0.001875 -0.000156 0.000928 0.000983 -0.017550 0.036112 0.342139 0.011502 -0.029435 -0.002347 0.004673 -0.041498 -0.005703 -0.018607 0.001477 -0.000614 -0.000527 -0.000065 0.8432 -0.4773 0.2475 0.4134 0.8699 0.2691 -0.3437 -0.1246 0.9308 -0.0616 -0.0505 0.1121 -8.262 -6.78 15.041 -2.948 -2.419 5.367 -2.756 -2.261 5.017 1 C 13 0.0993 -0.3353 0.9369 0.7785 0.6126 0.1367 -0.6198 0.7158 0.3218 -0.0684 0.0076 0.0608 -2.803 0.312 2.491 -1.0 0.111 0.889 -0.935 0.104 0.831 2 S 33 -0.288 0.9183 -0.2717 0.9568 0.264 -0.1221 0.0404 0.2951 0.9546 -0.4102 -0.3956 0.8059 -16.819 -16.221 33.04 -6.001 -5.788 11.79 -5.61 -5.411 11.021 3 S 33 0.9175 0.3364 0.212 -0.2231 0.8768 -0.426 -0.3292 0.3435 0.8796 -0.0256 -0.0083 0.0338 -3.429 -1.113 4.542 -1.223 -0.397 1.621 -1.144 -0.371 1.515 4 C 13 0.1343 0.9891 0.06 0.9832 -0.1406 0.1162 -0.1234 -0.0434 0.9914 -0.2305 -0.2193 0.4498 -30.929 -29.432 60.361 -11.036 -10.502 21.538 -10.317 -9.817 20.134 5 C 13 -0.3111 0.1623 0.9364 0.4144 0.9099 -0.0201 0.8553 -0.3818 0.3503 -0.009 0.002 0.007 -1.209 0.265 0.944 -0.431 0.095 0.337 -0.403 0.088 0.315 6 C 13 0.205 -0.0864 0.9749 -0.3583 0.9203 0.1569 0.9108 0.3814 -0.1577 -0.0436 0.0177 0.0259 -1.787 0.726 1.061 -0.638 0.259 0.378 -0.596 0.242 0.354 7 S 33 -0.1453 0.9832 0.1105 0.9725 0.1625 -0.1669 0.1821 -0.0832 0.9798 -0.1754 -0.1496 0.3251 -7.191 -6.135 13.327 -2.566 -2.189 4.755 -2.399 -2.047 4.445 8 S 33 0.7208 -0.6639 -0.1991 0.6618 0.7446 -0.0872 0.2062 -0.0689 0.9761 -0.0284 -0.0194 0.0478 -3.807 -2.608 6.415 -1.359 -0.93 2.289 -1.27 -0.87 2.14 9 C 13 -0.0235 0.9964 0.081 0.9864 0.0363 -0.1606 0.1629 -0.0761 0.9837 -0.0855 -0.0769 0.1623 -11.468 -10.313 21.781 -4.092 -3.68 7.772 -3.825 -3.44 7.265 10 C 13 0.5632 0.8261 -0.0183 0.1555 -0.0841 0.9843 0.8116 -0.5571 -0.1758 -0.0103 -0.0017 0.012 -5.489 -0.926 6.414 -1.959 -0.33 2.289 -1.831 -0.309 2.14 11 H 1 -0.5632 0.8137 0.1439 0.1332 -0.0825 0.9876 0.8155 0.5755 -0.062 -0.0045 -0.0016 0.0061 -2.403 -0.86 3.264 -0.858 -0.307 1.165 -0.802 -0.287 1.089 12 H 1 -0.5768 0.8162 0.0339 0.0084 -0.0355 0.9993 0.8168 0.5767 0.0136 -0.0301 -0.0016 0.0317 -16.078 -0.856 16.934 -5.737 -0.306 6.042 -5.363 -0.286 5.649 13 H 1 -1.23910382e+00 -2.71972965e-01 2.07519188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 16 16 6 6 6 16 16 6 6 1 1 1 1 -0.030248834 -0.811521667 0.317606019 0.572411354 -0.365832229 -1.161647299 -0.628772970 -0.311796224 0.569923947 -0.025176369 1.084463394 0.242226470 0.122203372 0.619412093 0.041383617 0.230108557 0.737270604 -0.491034798 0.248695947 2.243632450 -0.994964046 -0.910006766 0.366948998 1.148422716 0.132267813 -2.354379480 0.427020652 0.307677030 -1.195323025 -0.111684652 -0.004137479 -0.012945850 0.001377977 -0.004891299 -0.008961163 0.010222016 -0.003415085 0.004509718 0.001659167 -0.006715270 0.004522381 -0.000511788 2.354379480 0.715619565 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) 0.7579 0.7609 0.7619 0.7667 0.7673 0.7684 0.7660 0.7647 0.7639 0.7627 0.7621 0.7617 0.7611 0.7605 0.7601 0.7597 0.7594 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 open 1 1 1 -1822.75245739059 -1822.75245812100 -0.000000730406 -1822.75245818127 -0.000000060267 -1822.75245819413 -0.000000012869 -1822.75245819678 -0.000000002648 -1822.75245819716 -0.000000000381 -1822.75245819725 -0.000000000084 -1822.75245819730 -0.000000000055 -1822.75245819731 -0.000000000003 -1822.75245819735 -0.000000000046 -1822.75245820 10 0.7593 1.816934553593e+03 -6.037850814014e+03 1.529102436021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 51543922 LenY= 51508885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7593 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C S S C C C S S C C H H H H 13 33 33 13 13 13 33 33 13 13 1 1 1 1 0.01808 0.03701 0.03693 0.00205 0.00209 0.01815 0.03701 0.03700 0.00207 0.00208 -0.00071 -0.00070 -0.00071 -0.00070 20.32880 12.71228 12.68498 2.29960 2.34987 20.40318 12.71093 12.70798 2.32367 2.33782 -3.15387 -3.14987 -3.15413 -3.14049 7.25382 4.53606 4.52632 0.82055 0.83849 7.28036 4.53558 4.53452 0.82914 0.83419 -1.12538 -1.12395 -1.12547 -1.12061 6.78096 4.24036 4.23125 0.76706 0.78383 6.80577 4.23991 4.23893 0.77509 0.77981 -1.05202 -1.05068 -1.05210 -1.04756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.089111 -0.403575 -0.402835 -0.021554 -0.021647 -0.089259 -0.403551 -0.403463 -0.021619 -0.021648 0.003047 0.003048 0.003048 0.003044 -0.100538 -0.431060 -0.430266 -0.020933 -0.021044 -0.100673 -0.431027 -0.430939 -0.021002 -0.021035 -0.000360 -0.000360 -0.000364 -0.000358 0.189649 0.834635 0.833100 0.042487 0.042691 0.189931 0.834578 0.834402 0.042621 0.042683 -0.002687 -0.002688 -0.002684 -0.002686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000007 0.004405 -0.004413 -0.000060 0.000063 -0.000003 -0.004445 0.004433 0.000057 -0.000059 -0.003941 0.003936 0.003941 -0.003926 -0.000152 -0.001583 -0.001537 0.000002 0.000007 0.000322 0.001352 0.001357 0.000024 0.000010 -0.000007 -0.000008 0.000007 0.000008 0.000026 0.000347 0.000036 0.000031 -0.000030 -0.000018 -0.000036 -0.000383 0.000034 -0.000044 0.000002 -0.000003 0.000002 -0.000003 6.0E-4 1.0 -1.0E-4 1.0 -6.0E-4 5.0E-4 -5.0E-4 1.0E-4 1.0 -0.1005 -0.0891 0.1896 -13.491 -11.958 25.449 -4.814 -4.267 9.081 -4.5 -3.989 8.489 1 C 13 -0.1545 0.988 -5.0E-4 0.988 0.1545 0.0012 -0.0013 3.0E-4 1.0 -0.4317 -0.4029 0.8346 -17.701 -16.518 34.219 -6.316 -5.894 12.21 -5.905 -5.51 11.414 2 S 33 0.155 0.9879 2.0E-4 0.9879 -0.155 0.0012 -0.0012 0.0 1.0 -0.431 -0.4021 0.8331 -17.669 -16.488 34.156 -6.305 -5.883 12.188 -5.894 -5.5 11.393 3 S 33 0.9955 0.0947 -1.0E-4 -0.0947 0.9955 -5.0E-4 0.0 5.0E-4 1.0 -0.0216 -0.0209 0.0425 -2.893 -2.808 5.701 -1.032 -1.002 2.034 -0.965 -0.937 1.902 4 C 13 0.9948 -0.1021 -2.0E-4 0.1021 0.9948 5.0E-4 1.0E-4 -5.0E-4 1.0 -0.0217 -0.021 0.0427 -2.906 -2.823 5.729 -1.037 -1.007 2.044 -0.969 -0.942 1.911 5 C 13 3.0E-4 1.0 1.0E-4 1.0 -3.0E-4 -0.0012 0.0012 -1.0E-4 1.0 -0.1007 -0.0893 0.1899 -13.509 -11.978 25.487 -4.82 -4.274 9.094 -4.506 -3.995 8.502 6 C 13 0.1558 0.9878 -1.0E-4 0.9878 -0.1558 -0.0011 0.0011 -0.0 1.0 -0.4317 -0.4029 0.8346 -17.7 -16.517 34.217 -6.316 -5.894 12.209 -5.904 -5.509 11.414 7 S 33 -0.1554 0.9878 5.0E-4 0.9878 0.1554 -0.001 0.0011 -3.0E-4 1.0 -0.4316 -0.4028 0.8344 -17.697 -16.513 34.21 -6.315 -5.892 12.207 -5.903 -5.508 11.411 8 S 33 0.9958 -0.0917 -3.0E-4 0.0917 0.9958 -6.0E-4 4.0E-4 5.0E-4 1.0 -0.0216 -0.021 0.0426 -2.902 -2.818 5.719 -1.035 -1.005 2.041 -0.968 -0.94 1.908 9 C 13 0.9955 0.0944 -1.0E-4 -0.0944 0.9955 7.0E-4 2.0E-4 -7.0E-4 1.0 -0.0217 -0.021 0.0427 -2.906 -2.822 5.728 -1.037 -1.007 2.044 -0.969 -0.941 1.911 10 C 13 0.5492 0.8357 0.0072 -0.0032 -0.0065 1.0 0.8357 -0.5492 -9.0E-4 -0.003 -0.0027 0.0056 -1.574 -1.434 3.008 -0.562 -0.512 1.073 -0.525 -0.478 1.003 11 H 1 -0.5489 0.8358 -0.0093 -0.0043 0.0083 1.0 0.8359 0.5489 -0.001 -0.0029 -0.0027 0.0056 -1.571 -1.434 3.005 -0.561 -0.512 1.072 -0.524 -0.478 1.003 12 H 1 -0.5489 0.8358 0.0089 0.0042 -0.0079 1.0 0.8359 0.5489 8.0E-4 -0.003 -0.0027 0.0056 -1.575 -1.432 3.007 -0.562 -0.511 1.073 -0.525 -0.478 1.003 13 H 1 PT4507.700S 2024-11-13T15:28:19.000 -89.23247 -89.23244 -89.23241 -89.23239 -10.55653 -10.55616 -10.51203 -10.51200 -10.51133 -10.51131 -8.28437 -8.28435 -8.28433 -8.28431 -6.23805 -6.23803 -6.23800 -6.23799 -6.23354 -6.23352 -6.23350 -6.23349 -6.23168 -6.23165 -6.23165 -6.23164 -1.19762 -1.16659 -1.06786 -1.06464 -1.04766 -0.99520 -0.91157 -0.86037 -0.82182 -0.80362 -0.77712 -0.74143 -0.69723 -0.68949 -0.68885 -0.66352 -0.65070 -0.64095 -0.63662 -0.60828 -0.58466 -0.57403 -0.56045 -0.54597 -0.49879 -0.41332 -0.12909 -0.12758 -0.10801 -0.09946 -0.07254 -0.06075 -0.03316 0.00691 0.01938 0.02198 0.02598 0.03460 0.06359 0.09797 0.12931 0.14793 0.21471 0.22382 0.24300 0.24945 0.27622 0.28697 0.31119 0.31737 0.32631 0.34957 0.37760 0.38298 0.39108 0.39842 0.40064 0.41580 0.43483 0.45090 0.45778 0.45975 0.46686 0.48534 0.50748 0.51504 0.52584 0.54159 0.54926 0.55599 0.55954 0.57127 0.57324 0.57651 0.58252 0.58512 0.60159 0.60284 0.60992 0.63077 0.64337 0.65158 0.67701 0.68511 0.68855 0.71254 0.72964 0.73082 0.73591 0.74946 0.78177 0.78674 0.85385 0.86336 0.89426 0.91353 0.97068 0.97337 1.05355 1.06497 1.08113 1.10212 1.11453 1.12417 1.12448 1.12866 1.15482 1.16043 1.20518 1.21319 1.37688 1.40551 1.41358 1.51101 1.52135 1.57573 1.62302 1.63171 1.63842 1.66277 1.75846 1.80802 1.80992 1.81786 1.83714 1.88567 1.88857 1.89156 1.90136 1.95320 1.95380 1.96282 2.04692 2.04708 2.09654 2.13478 2.14955 2.15600 2.34177 2.34224 2.37768 2.39576 2.48892 2.55658 2.63466 2.67122 2.68043 2.68925 3.06078 3.06983 -89.23143 -89.23140 -89.23137 -89.23135 -10.55458 -10.55424 -10.51161 -10.51159 -10.51093 -10.51090 -8.28326 -8.28324 -8.28321 -8.28320 -6.23739 -6.23737 -6.23734 -6.23733 -6.23286 -6.23284 -6.23283 -6.23282 -6.22791 -6.22789 -6.22788 -6.22788 -1.19284 -1.16358 -1.06218 -1.05952 -1.04267 -0.99157 -0.90236 -0.85900 -0.81999 -0.79897 -0.77465 -0.74042 -0.68675 -0.68598 -0.68297 -0.65984 -0.64200 -0.63689 -0.63514 -0.60486 -0.58091 -0.55741 -0.53626 -0.52786 -0.47830 -0.23049 -0.12492 -0.10155 -0.10093 -0.09365 -0.06842 -0.05755 -0.03105 0.00967 0.02042 0.02410 0.02948 0.03934 0.06659 0.09863 0.13155 0.15046 0.21624 0.22520 0.24440 0.25090 0.27859 0.29000 0.31237 0.31964 0.32826 0.35193 0.37965 0.39412 0.39663 0.40079 0.40541 0.41965 0.43554 0.45725 0.45917 0.46517 0.47710 0.48771 0.51553 0.52338 0.53299 0.54969 0.55132 0.56053 0.56230 0.57467 0.57550 0.58231 0.58725 0.59085 0.60225 0.60439 0.61369 0.63794 0.64614 0.65394 0.68186 0.69013 0.69290 0.72127 0.73238 0.73740 0.73845 0.75116 0.78376 0.78871 0.85582 0.86615 0.90079 0.91814 0.97297 0.97515 1.05613 1.06720 1.08596 1.10390 1.11752 1.12465 1.12614 1.13028 1.15650 1.16370 1.20598 1.21448 1.38614 1.40673 1.41458 1.51395 1.52483 1.58650 1.62399 1.63214 1.63885 1.66330 1.75899 1.80841 1.81279 1.82692 1.84768 1.88836 1.89009 1.89310 1.90309 1.95404 1.95760 1.96380 2.04931 2.04947 2.09839 2.13572 2.15905 2.16385 2.34324 2.34372 2.37912 2.39707 2.49114 2.55908 2.63506 2.67202 2.68131 2.69113 3.06130 3.07040 2-A. 6.12242698e-04 -2.59183206e-04 1.55017833e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 -0.0007 0.0039 0.0043 -30.2756 -71.2590 -86.9015 -0.0024 -0.0025 -0.0007 32.5364 -8.4469 -24.0895 -0.0024 -0.0025 -0.0007 0.0232 0.0021 -0.0058 -0.0006 0.0067 0.1161 0.0010 -0.0026 0.0113 -0.0020 -1553.7647 -761.4207 -100.3222 0.0009 -0.0540 -0.0227 -0.0020 -0.0055 -0.0006 -390.1868 -443.7443 -154.5625 -0.0142 -0.0042 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1822.7524582 0.759316 0. 0.750058 7.813E-9 1.115E-4 -14.1314193,24.093134,-9.9617147,-0.5739524,-5.4749083,1.6346481 C01 [X(C6H4S4)] 0.0014086 0.0006086 0.0007003 -0.000188095 -0.000189969 0.000367548 0.000127164 0.000402897 -0.000183200 0.000044204 0.000023364 -0.000060869 0.000051948 -0.000168710 -0.000106082 -0.000023866 -0.000011899 -0.000028136 -0.000044086 -0.000148268 0.000027969 -0.000028168 0.000025466 0.000053191 0.000063799 0.000071289 -0.000090876 0.000008061 0.000005699 0.000025389 0.000017400 0.000007241 -0.000055295 -0.000006433 0.000010175 0.000019262 -0.000019778 -0.000003504 -0.000006008 -0.000008708 -0.000023869 0.000034595 0.000006558 0.000000088 0.000002511 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-4.2075,3.2653,-6.1217;-3.3985,4.2753,-7.2707;-5.0575,4.1153,-4.8751;-3.8783,5.7712,-6.5451;-4.6434,5.6971,-5.4401;-4.1763,1.8678,-6.1932;-3.3259,1.0171,-7.4388;-4.9846,.8571,-5.0425;-3.7373,-.5645,-6.8714;-4.5023,-.6383,-5.7662;-4.8379,-1.5647,-5.2972;-3.3602,-1.4221,-7.431;-5.019,6.5548,-4.8796;-3.5413,6.6974,-7.0134; Gaussian 16 GINC-GATCHAN66 ISARFRAZ OPT ES64L-G16RevA.03 36 C1[X(C6H4S4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-4.2075,3.2653,-6.1217;-3.3985,4.2753,-7.2707;-5.0575,4.1153,-4.8751;-3.8783,5.7712,-6.5451;-4.6434,5.6971,-5.4401;-4.1763,1.8678,-6.1932;-3.3259,1.0171,-7.4388;-4.9846,.8571,-5.0425;-3.7373,-.5645,-6.8714;-4.5023,-.6383,-5.7662;-4.8379,-1.5647,-5.2972;-3.3602,-1.4221,-7.431;-5.019,6.5548,-4.8796;-3.5413,6.6974,-7.0134; OPT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 32 32 12 12 12 32 32 12 12 1 1 1 1 12.0000000 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 3.6000000 13.6000000 13.6000000 3.6000000 3.6000000 3.6000000 13.6000000 13.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "ttf_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 2 3 6 3 4 5 4 5 5 14 13 7 8 8 9 10 10 10 12 11 1.7305 1.7317 1.3997 2.9183 1.7304 2.631 2.6309 1.73 1.346 1.0913 1.0913 1.7315 1.7317 2.9188 1.7299 2.6309 1.7299 1.3461 1.0913 1.0913 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 3 1 1 1 1 2 5 2 3 4 1 1 6 6 8 6 7 10 7 8 8 9 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 10 6 6 4 5 4 5 14 14 13 13 13 7 8 9 10 9 10 12 12 11 9 11 11 122.5709 122.5357 95.5389 68.4234 68.4075 95.5207 117.9161 125.0677 160.8974 117.9401 125.0292 122.5652 122.5664 95.5322 68.4197 62.9644 95.5296 117.909 125.0544 160.8902 117.0332 117.9275 125.0393 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 A24 A25 3 3 4 4 14 14 13 13 -1 -2 160.9238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 6 6 2 2 3 3 1 1 1 14 1 1 1 6 8 6 6 6 12 12 1 1 1 1 1 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 9 9 2 2 3 3 6 6 6 6 4 5 5 5 7 7 8 9 9 10 10 10 10 10 4 5 4 5 7 8 7 8 14 13 13 13 9 10 10 12 12 11 9 11 8 11 -179.9118 -179.9157 179.9176 179.9092 -0.038 179.9402 -179.964 0.0142 -179.9868 -179.9265 179.9808 0.0099 179.9546 179.9618 -179.9543 -179.9633 -179.9785 179.9928 -0.0159 179.9934 179.9771 -0.0329 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. 0.00720 0.00732 0.00813 0.01350 0.01604 0.01787 0.02397 0.05251 0.06034 0.06398 0.06888 0.08427 0.09004 0.09555 0.09966 0.11163 0.13938 0.15137 0.15931 0.18161 0.18910 0.21008 0.22476 0.23516 0.25277 0.27119 0.29327 0.30970 0.32991 0.37155 0.37160 0.37216 0.37250 0.39771 0.49731 0.50994 Angle between quadratic step and forces= 54.21 degrees. 1 2 0.00104634 0.00000089 0.00000056 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.27026 3.27243 2.64510 5.51478 3.26994 4.97184 4.97159 3.26924 2.54367 2.06217 2.06219 3.27214 3.27249 5.51564 3.26909 4.97174 3.26910 2.54381 2.06220 2.06219 2.13927 2.13865 1.66747 1.19421 1.19394 1.66715 2.05802 2.18284 2.80819 2.05844 2.18217 2.13917 2.13919 1.66735 1.19415 1.09894 1.66731 2.05790 2.18261 2.80806 2.04261 2.05822 2.18235 2.80865 3.14191 -3.14005 -3.14012 3.14015 3.14001 -0.00066 3.14055 -3.14096 0.00025 -3.14136 -3.14031 3.14126 0.00017 3.14080 3.14093 -3.14079 -3.14095 -3.14122 3.14147 -0.00028 3.14148 3.14119 -0.00057 0.00036 -0.00009 0.00003 0.00006 -0.00017 -0.00005 -0.00000 -0.00003 0.00005 0.00000 0.00000 -0.00004 -0.00011 -0.00003 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00003 0.00006 -0.00000 -0.00001 0.00005 0.00006 -0.00003 -0.00001 -0.00000 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 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 0.00169 -0.00049 0.00002 0.00042 -0.00084 -0.00029 -0.00005 -0.00015 0.00009 0.00002 -0.00000 -0.00019 -0.00055 -0.00044 0.00000 -0.00019 -0.00001 -0.00006 -0.00000 0.00000 -0.00014 0.00047 -0.00012 -0.00010 0.00017 0.00019 -0.00001 -0.00025 0.00018 -0.00043 0.00042 -0.00004 -0.00006 -0.00001 -0.00004 0.00008 0.00004 0.00011 -0.00002 0.00031 -0.00004 -0.00021 0.00025 -0.00028 -0.00031 -0.00152 -0.00145 0.00142 0.00156 0.00066 0.00103 -0.00062 -0.00025 -0.00023 -0.00127 0.00034 -0.00017 0.00078 0.00065 -0.00078 -0.00064 -0.00038 0.00012 0.00027 0.00011 0.00040 0.00057 0.00169 -0.00049 0.00002 0.00042 -0.00084 -0.00029 -0.00005 -0.00015 0.00009 0.00002 -0.00000 -0.00019 -0.00055 -0.00044 0.00000 -0.00019 -0.00001 -0.00006 -0.00000 0.00000 -0.00014 0.00047 -0.00012 -0.00010 0.00017 0.00019 -0.00001 -0.00025 0.00018 -0.00043 0.00042 -0.00004 -0.00006 -0.00001 -0.00004 0.00008 0.00004 0.00011 -0.00002 0.00031 -0.00004 -0.00021 0.00025 -0.00028 -0.00031 -0.00152 -0.00145 0.00142 0.00156 0.00066 0.00103 -0.00062 -0.00025 -0.00023 -0.00127 0.00033 -0.00017 0.00078 0.00065 -0.00078 -0.00064 -0.00038 0.00012 0.00027 0.00011 0.00040 0.00057 3.27194 3.27195 2.64513 5.51519 3.26909 4.97155 4.97155 3.26909 2.54375 2.06219 2.06219 3.27194 3.27194 5.51520 3.26909 4.97155 3.26910 2.54375 2.06219 2.06219 2.13913 2.13912 1.66734 1.19411 1.19411 1.66734 2.05801 2.18259 2.80837 2.05801 2.18259 2.13913 2.13913 1.66734 1.19411 1.09901 1.66734 2.05801 2.18259 2.80837 2.04258 2.05801 2.18259 2.80837 3.14160 -3.14157 -3.14158 3.14158 3.14157 -0.00001 3.14158 -3.14158 -0.00000 -3.14159 -3.14158 3.14159 0.00000 3.14158 3.14158 -3.14158 -3.14159 3.14159 3.14159 -0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000057 0.002759 0.001046 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.306855e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 186 A 176 A 176 326 186 52 51 869.0664700911 14 14 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0051038877 0.000000 1.730544 0.000000 1.731697 2.918294 0.000000 2.562626 1.730375 2.630854 0.000000 2.562838 2.630982 1.730008 1.346050 0.000000 1.399729 2.749922 2.750507 3.930552 3.930559 0.000000 2.750749 3.263374 4.378319 4.868797 5.256723 1.731540 0.000000 2.750934 4.377686 3.263227 5.256357 4.868231 1.731728 2.918751 0.000000 3.930722 4.868061 5.256249 6.345633 6.486693 2.562896 1.729929 2.630887 0.000000 3.930811 5.255967 4.868114 6.486694 6.345346 2.562987 2.630929 1.729934 1.346128 0.000000 4.940268 6.330269 5.699880 7.502890 7.265836 3.608670 3.679442 2.439642 2.165575 1.091264 0.000000 4.940038 5.699782 6.330537 7.266097 7.502874 3.608481 2.439421 3.679479 1.091268 2.165724 2.599439 0.000000 3.608596 3.679529 2.439863 2.165407 1.091266 4.940062 6.331059 5.700101 7.502957 7.265927 8.132287 8.537682 0.000000 3.608117 2.439905 3.679508 1.091255 2.165771 4.939793 5.700310 6.330592 7.265953 7.502778 8.537537 8.132249 2.599403 0.000000 C6H4S4(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.32419999999996 AuxInfo=1/0/N:1;4;5;6;9;10;2;3;7;8;11;12;13;14/rA:14nC0S0S0C0C0C0S0S0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.7001,-.0006,-.0012;1.6314,-1.4591,-.0003;1.6318,1.4591,-.0006;3.1729,-.6731,.0014;3.1728,.673,.0013;-.6997,-.0002,-.0009;-1.632,-1.4593,-.0005;-1.6315,1.4594,-.0002;-3.1727,-.6727,.0011;-3.1725,.6734,.0013;-4.0659,1.3001,.0021;-4.0662,-1.2994,.0023;4.0664,1.2994,.0018;4.0661,-1.3,.0021; 1.6796455 0.5602471 0.4201169 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -1822.75245819733 -1822.75245820 1 0.7593 1.816934553977e+03 -6.037850812380e+03 1.529102434002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 51543922 LenY= 51508885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7593 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4159 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=488531476. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 536870912 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.85D-14 2.22D-09 XBig12= 2.64D+02 9.88D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.85D-14 2.22D-09 XBig12= 2.30D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 2.85D-14 2.22D-09 XBig12= 1.04D+00 3.31D-01. 42 vectors produced by pass 3 Test12= 2.85D-14 2.22D-09 XBig12= 4.20D-02 8.41D-02. 42 vectors produced by pass 4 Test12= 2.85D-14 2.22D-09 XBig12= 8.46D-04 8.14D-03. 42 vectors produced by pass 5 Test12= 2.85D-14 2.22D-09 XBig12= 6.98D-06 7.73D-04. 42 vectors produced by pass 6 Test12= 2.85D-14 2.22D-09 XBig12= 8.31D-08 5.70D-05. 37 vectors produced by pass 7 Test12= 2.85D-14 2.22D-09 XBig12= 8.71D-10 5.73D-06. 21 vectors produced by pass 8 Test12= 2.85D-14 2.22D-09 XBig12= 6.82D-12 4.22D-07. 4 vectors produced by pass 9 Test12= 2.85D-14 2.22D-09 XBig12= 5.23D-14 5.06D-08. 2 vectors produced by pass 10 Test12= 2.85D-14 2.22D-09 XBig12= 5.07D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 358 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.089 -0.005 125.450 0.001 0.000 52.416 215.209 -0.005 187.849 0.003 0.002 73.803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C S S C C C S S C C H H H H 13 33 33 13 13 13 33 33 13 13 1 1 1 1 0.01808 0.03701 0.03693 0.00205 0.00209 0.01815 0.03701 0.03700 0.00207 0.00208 -0.00071 -0.00070 -0.00071 -0.00070 20.32870 12.71230 12.68498 2.29986 2.34962 20.40328 12.71092 12.70797 2.32377 2.33772 -3.15384 -3.14990 -3.15405 -3.14057 7.25379 4.53606 4.52632 0.82065 0.83840 7.28040 4.53557 4.53452 0.82918 0.83416 -1.12537 -1.12396 -1.12545 -1.12063 6.78093 4.24037 4.23125 0.76715 0.78375 6.80580 4.23991 4.23892 0.77513 0.77978 -1.05201 -1.05069 -1.05208 -1.04758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.089111 -0.403575 -0.402834 -0.021554 -0.021647 -0.089259 -0.403551 -0.403463 -0.021619 -0.021648 0.003047 0.003048 0.003048 0.003044 -0.100538 -0.431060 -0.430266 -0.020934 -0.021044 -0.100673 -0.431027 -0.430939 -0.021002 -0.021035 -0.000360 -0.000360 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