Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Thiometon CONF54 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 65 65 386 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H15O2PS3)] C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 231.23176099999995 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7567,1.7105,-.4476;3.5596,.7237,-.1538;-.4664,-1.6845,-.1245;-1.5911,-.1319,.0509;-2.2182,.0981,1.516;-2.9231,-.0944,-.8294;.9529,1.2479,-.9018;1.8596,1.1442,.308;3.4195,-1.0713,-.4049;3.2935,-1.8646,.8811;-1.3717,.0963,2.6543;-3.8476,-1.1772,-.7734;1.2887,2.0386,-1.5726;.922,.3186,-1.4683;1.4752,.4084,1.0156;1.9088,2.101,.8296;2.5861,-1.2849,-1.076;4.3309,-1.3459,-.9385;4.1291,-1.6654,1.5504;2.3684,-1.6317,1.4067;3.2753,-2.9337,.6641;-2.0061,.247,3.5235;-.6436,.9097,2.6052;-.8423,-.8525,2.7527;-4.3774,-1.1923,.1796;-3.3442,-2.1338,-.9223;-4.562,-1.0193,-1.5772; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488731/Gau-2854643.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488731/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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 Optimization Thiometon CONF54 gas 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 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 -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 /usr/local/gaussian/gaussian16/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 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.0831 1.8284 1.8111 1.8179 1.9251 1.6102 1.597 1.4186 1.4249 1.5154 1.09 1.0887 1.0908 1.0909 1.5163 1.0912 1.0912 1.0889 1.0892 1.091 1.0867 1.0928 1.0909 1.0905 1.0912 1.087 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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.1339 101.0774 117.2244 104.3229 100.4505 115.1924 117.1286 99.9826 119.835 120.1063 112.2354 104.9148 108.5812 110.8957 111.9635 107.9196 111.96 109.8528 106.4493 110.6815 110.4071 107.3017 113.9469 109.699 104.5786 110.8405 110.6394 106.7295 111.2099 111.5883 110.2056 108.4192 108.3244 106.9394 107.0531 111.1358 111.2885 108.7657 109.3796 109.1552 111.1064 111.1941 106.6746 109.348 109.2081 109.2457 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -1.3863 127.3252 -129.4354 -84.201 155.2919 40.1121 -79.8332 43.5647 159.4324 -73.7646 51.1589 165.3032 -78.4043 51.5284 178.0027 -178.479 53.409 -71.7474 -178.8446 62.5127 -59.3706 71.3972 -50.6464 -169.6717 -178.6619 58.4086 -60.252 -61.6799 175.3905 56.7299 58.9227 -64.0069 177.3325 -56.3958 64.8058 -176.5403 179.2913 -59.507 59.1469 61.0938 -177.7046 -59.0507 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|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 398 A 386 A 608 398 1275.1424231553 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 386 RedAO= T EigKep= 2.02D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Berny optimization. local minimum Step number 15 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00393 0.00542 0.00584 0.00766 0.00856 0.00960 0.01904 0.02112 0.02510 0.04928 0.04991 0.05289 0.05637 0.05692 0.05729 0.05811 0.06877 0.10231 0.10258 0.10717 0.10730 0.11148 0.11587 0.11742 0.11999 0.13120 0.13842 0.14189 0.14266 0.14640 0.15627 0.15864 0.15964 0.15998 0.16003 0.16010 0.16077 0.16151 0.16278 0.19970 0.20281 0.21845 0.22767 0.23209 0.23445 0.24490 0.24948 0.25209 0.25976 0.26091 0.29654 0.31059 0.31712 0.34420 0.34575 0.34679 0.34689 0.34720 0.34753 0.34781 0.34799 0.34889 0.34918 0.35000 0.35069 0.35173 0.35226 0.35490 0.40125 0.41904 0.43404 0.48133 0.50320 0.52815 -6.99421851e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.00651 3.50291 3.46658 3.48163 3.68424 3.07329 3.03806 2.71774 2.73251 2.87972 2.06194 2.05754 2.06027 2.06271 2.88354 2.06324 2.06459 2.06411 2.06287 2.06920 2.05672 2.06736 2.06484 2.06284 2.06419 2.05587 1.77918 1.75952 2.05262 1.84253 1.74088 2.00035 2.05365 1.72769 2.11284 2.10645 1.97297 1.81399 1.88545 1.93821 1.95465 1.89160 1.95860 1.90413 1.85060 1.93441 1.92968 1.88310 1.99592 1.89989 1.81495 1.93630 1.93655 1.87290 1.93884 1.94337 1.91882 1.89685 1.89448 1.86949 1.85127 1.92459 1.92866 1.91332 1.92263 1.92223 1.92135 1.92443 1.84419 1.92616 1.92489 1.92132 -0.11219 2.14477 -2.35356 -1.41004 2.76982 0.76292 -1.37169 0.77908 2.80303 -1.27424 0.90210 2.89436 -1.36774 0.91956 3.12082 -3.01486 1.02763 -1.13635 -3.11190 1.10099 -1.02831 1.13566 -0.99360 -3.06925 -3.13419 1.01533 -1.07200 -1.10321 3.04631 0.95898 1.01426 -1.11940 3.07646 -1.00021 1.11661 -3.09752 3.12607 -1.04029 1.02876 1.04582 -3.12055 -1.05150 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -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 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -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 0.00000 -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 -0.00000 -0.00000 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 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00013 -0.00012 -0.00012 0.00010 0.00010 0.00012 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00033 -0.00034 -0.00032 0.00014 0.00017 0.00015 0.00041 0.00042 0.00041 0.00015 0.00014 0.00014 0.00007 0.00008 0.00011 0.00005 0.00007 0.00009 0.00005 0.00007 0.00009 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00010 -0.00009 -0.00010 -0.00003 -0.00003 -0.00001 0.00004 0.00006 0.00004 0.00013 0.00015 0.00013 0.00003 0.00003 0.00004 0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00007 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00003 -0.00000 0.00006 -0.00002 0.00002 -0.00007 -0.00001 0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00000 -0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00005 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00023 -0.00021 -0.00021 0.00007 0.00006 0.00012 0.00003 0.00004 -0.00000 0.00011 0.00013 0.00011 -0.00030 -0.00031 -0.00027 0.00015 0.00021 0.00019 0.00037 0.00039 0.00037 0.00018 0.00017 0.00018 0.00010 0.00012 0.00015 0.00006 0.00007 0.00010 0.00008 0.00009 0.00012 -0.00005 -0.00003 -0.00007 -0.00007 -0.00005 -0.00009 -0.00004 -0.00002 -0.00006 4.00648 3.50294 3.46661 3.48164 3.68423 3.07327 3.03804 2.71778 2.73258 2.87969 2.06194 2.05754 2.06027 2.06271 2.88353 2.06325 2.06459 2.06411 2.06288 2.06921 2.05672 2.06736 2.06483 2.06284 2.06418 2.05587 1.77919 1.75951 2.05258 1.84257 1.74084 2.00036 2.05367 1.72768 2.11290 2.10643 1.97299 1.81393 1.88544 1.93824 1.95468 1.89159 1.95864 1.90409 1.85062 1.93442 1.92968 1.88307 1.99594 1.89989 1.81496 1.93631 1.93654 1.87288 1.93886 1.94340 1.91883 1.89684 1.89448 1.86944 1.85126 1.92457 1.92866 1.91332 1.92263 1.92225 1.92131 1.92442 1.84417 1.92620 1.92491 1.92134 -0.11242 2.14456 -2.35377 -1.40997 2.76989 0.76303 -1.37166 0.77912 2.80303 -1.27413 0.90223 2.89447 -1.36804 0.91925 3.12054 -3.01471 1.02784 -1.13616 -3.11152 1.10138 -1.02793 1.13585 -0.99342 -3.06907 -3.13409 1.01545 -1.07185 -1.10315 3.04638 0.95908 1.01434 -1.11931 3.07658 -1.00026 1.11658 -3.09760 3.12601 -1.04034 1.02867 1.04578 -3.12057 -1.05156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001089 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.531330e-09 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 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1202 1.8537 1.8344 1.8424 1.9496 1.6263 1.6077 1.4382 1.446 1.5239 1.0911 1.0888 1.0902 1.0915 1.5259 1.0918 1.0925 1.0923 1.0916 1.095 1.0884 1.094 1.0927 1.0916 1.0923 1.0879 -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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9397 100.8131 117.6065 105.5691 99.7449 114.6115 117.6654 98.9893 121.0569 120.6908 113.043 103.9342 108.0282 111.0511 111.9933 108.3808 112.2197 109.0985 106.0317 110.8338 110.5624 107.8938 114.3578 108.8559 103.9892 110.9421 110.9559 107.3092 111.0872 111.3472 109.9405 108.6813 108.5459 107.114 106.0697 110.2711 110.5043 109.6251 110.1583 110.1355 110.0854 110.2619 105.6645 110.3609 110.2882 110.0836 -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|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 -6.4278 122.8863 -134.8491 -80.7891 158.6991 43.7119 -78.5922 44.6383 160.6019 -73.0087 51.6867 165.8345 -78.3655 52.6868 178.8097 -172.7389 58.8787 -65.1079 -178.2985 63.082 -58.9176 65.0688 -56.9289 -175.8548 -179.576 58.1741 -61.4211 -63.2092 174.5409 54.9457 58.113 -64.1369 176.2679 -57.3075 63.9771 -177.4751 179.1109 -59.6045 58.9433 59.9211 -178.7943 -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|-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-D3 -0.0308639336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7567,1.7105,-.4476;3.5596,.7237,-.1538;-.4664,-1.6845,-.1245;-1.5911,-.1319,.0509;-2.2182,.0981,1.516;-2.9231,-.0944,-.8294;.9529,1.2479,-.9018;1.8596,1.1442,.308;3.4195,-1.0713,-.4049;3.2935,-1.8646,.8811;-1.3717,.0963,2.6543;-3.8476,-1.1772,-.7734;1.2887,2.0386,-1.5726;.922,.3186,-1.4683;1.4752,.4084,1.0156;1.9088,2.101,.8296;2.5861,-1.2849,-1.076;4.3309,-1.3459,-.9385;4.129,-1.6654,1.5504;2.3684,-1.6317,1.4067;3.2753,-2.9336,.6641;-2.0061,.247,3.5235;-.6436,.9097,2.6052;-.8423,-.8525,2.7527;-4.3774,-1.1923,.1796;-3.3442,-2.1339,-.9223;-4.562,-1.0193,-1.5772; 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0.8982106 0.3165525 0.2886300 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 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 NBasis= 386 RedAO= T EigKep= 2.11D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 5.38391262e-01 3.56458964e-01 4.37665938e-01 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 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003559427 0.012370147 -0.002531814 0.008872991 0.006272471 -0.000991722 0.007480817 -0.012323612 -0.000668405 0.001178011 0.002541876 -0.002816052 -0.009136268 -0.000501823 0.000587821 -0.001061920 0.004971934 -0.002818421 0.003380401 -0.000796772 -0.004520836 -0.003070555 0.000801970 0.004642919 0.000016331 -0.005030171 -0.003727661 -0.000908149 -0.002736398 0.003123909 0.005949461 0.000527510 0.011892274 -0.010043182 -0.008674066 -0.001056874 -0.000155095 0.001046408 -0.000400576 0.000131906 -0.000047251 -0.000122665 0.000391900 -0.000311949 -0.000022781 0.000387550 0.000807695 0.000161993 -0.000991479 0.000476282 -0.000508355 0.001244414 0.000259550 -0.000535082 0.001860562 0.000509470 0.001335255 -0.001668758 0.000668867 0.000793112 -0.000146355 -0.002732031 -0.000618070 -0.001986994 0.000256572 0.000599291 0.000427119 0.001560012 -0.001354495 0.000070774 -0.001861032 -0.000747352 0.000188822 0.001305934 0.002132110 0.001457401 -0.000501628 -0.000562734 -0.000310281 0.001140035 -0.001264787 0.012370147 0.003778793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1924.35116399734 -1924.35116440451 -0.000000407161 -1924.35116440505 -0.000000000546 -1924.35116441036 -0.000000005307 -1924.35116441055 -0.000000000190 -1924.35116441067 -0.000000000119 -1924.35116441058 0.000000000086 -1924.35116441 7 1.920467979654e+03 -7.085109100314e+03 1.977194956612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11665.200S 2024-09-24T14:58:06.000 Mulliken charges: 1 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.423956 0.229952 0.011401 -0.812597 -0.051498 -0.005414 -0.533114 -0.367963 -0.286519 -0.624632 -0.202863 -0.421777 0.206109 0.212953 0.183307 0.196279 0.181318 0.176761 0.153723 0.147241 0.141333 0.161607 0.168217 0.189117 0.171227 0.184182 0.167695 -0.00000 -88.86838 -88.84094 -88.81878 -77.19776 -19.16908 -19.16838 -10.24136 -10.23871 -10.21986 -10.20963 -10.20051 -10.16477 -7.95487 -7.92697 -7.90673 -6.68030 -5.91846 -5.91500 -5.90886 -5.89096 -5.88725 -5.88060 -5.87104 -5.86352 -5.86318 -4.84253 -4.84164 -4.84055 -1.09229 -1.05022 -0.83781 -0.80191 -0.77343 -0.73349 -0.71650 -0.71555 -0.67544 -0.63316 -0.58272 -0.57521 -0.53225 -0.50780 -0.49109 -0.48733 -0.47415 -0.46334 -0.45991 -0.45088 -0.43026 -0.42467 -0.41295 -0.39435 -0.39001 -0.38039 -0.36654 -0.36131 -0.35561 -0.33976 -0.33232 -0.31745 -0.30970 -0.27335 -0.25845 -0.25348 -0.23005 -0.03191 -0.00473 -0.00119 -0.00039 0.00357 0.01405 0.01975 0.02363 0.02602 0.03300 0.03725 0.04149 0.04640 0.05003 0.05088 0.05231 0.06367 0.06564 0.07261 0.07327 0.07610 0.07750 0.08430 0.08926 0.09100 0.09544 0.10487 0.10886 0.10913 0.11100 0.11392 0.12189 0.12497 0.12603 0.13199 0.13810 0.13849 0.14545 0.15042 0.15585 0.15813 0.16353 0.16841 0.16953 0.17611 0.18044 0.18284 0.18805 0.19463 0.19832 0.20277 0.20513 0.21645 0.21672 0.22388 0.22813 0.23719 0.23771 0.24026 0.24916 0.25510 0.27060 0.27387 0.27511 0.28547 0.28931 0.29569 0.29939 0.30842 0.31285 0.31940 0.32825 0.32956 0.33072 0.33443 0.34070 0.35359 0.35398 0.36090 0.36293 0.36889 0.37382 0.38088 0.38615 0.38803 0.41090 0.41374 0.43355 0.43857 0.44555 0.44899 0.45662 0.47228 0.47685 0.50888 0.51760 0.52050 0.53875 0.54379 0.55720 0.56795 0.59305 0.59952 0.60341 0.61554 0.61818 0.63406 0.64324 0.64697 0.65357 0.66144 0.67046 0.67780 0.68097 0.68671 0.69061 0.70337 0.71099 0.72260 0.73360 0.75138 0.75698 0.76713 0.77135 0.79650 0.81179 0.82429 0.83381 0.83849 0.85269 0.86007 0.86588 0.87221 0.87859 0.88871 0.90462 0.91470 0.91989 0.93782 0.95578 0.96077 0.96603 0.97468 0.99245 1.01238 1.03232 1.05284 1.06261 1.06391 1.08848 1.09461 1.11159 1.11815 1.14520 1.15866 1.17530 1.19218 1.21145 1.21977 1.23371 1.25211 1.26775 1.29839 1.34802 1.37018 1.39913 1.42509 1.43162 1.47083 1.47861 1.52258 1.52460 1.53939 1.54826 1.55868 1.56000 1.56377 1.57531 1.58427 1.58900 1.60087 1.60789 1.61690 1.62491 1.63271 1.63864 1.65394 1.65632 1.66406 1.67643 1.68460 1.69322 1.70726 1.71208 1.73071 1.73716 1.74049 1.75518 1.77967 1.78891 1.80793 1.81900 1.82190 1.87069 1.87384 1.88123 1.88885 1.92505 1.94685 1.95428 1.98881 1.99284 2.01263 2.03251 2.04296 2.05318 2.09789 2.10385 2.11667 2.12609 2.13434 2.15956 2.17212 2.17834 2.19552 2.24655 2.29872 2.32486 2.35055 2.41625 2.43061 2.46777 2.47423 2.47591 2.48439 2.49048 2.50001 2.51056 2.51847 2.53679 2.55136 2.55468 2.57419 2.57939 2.59214 2.60111 2.61129 2.63108 2.63667 2.67411 2.68614 2.73135 2.76123 2.76755 2.77348 2.78096 2.79567 2.82648 2.86148 2.87451 2.89368 2.96201 2.98642 3.01121 3.05074 3.08119 3.08878 3.11165 3.12720 3.16971 3.24991 3.29670 3.32305 3.39015 3.71977 3.76327 3.77044 3.77320 3.77505 3.79477 3.79803 3.80867 3.82455 3.98161 4.02320 4.08916 4.16150 4.99943 5.01837 5.05833 5.07884 5.44040 5.48280 7.15680 7.91829 7.93948 7.97697 13.91496 13.94384 13.99184 17.32918 17.35243 17.36227 17.40044 17.43090 17.46761 17.46954 17.48819 17.51129 23.82139 23.82829 23.86842 23.89101 23.89432 23.96394 49.86419 49.88350 163.28203 189.10295 189.11237 189.17148 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.452358 0.224046 0.033363 -0.856241 -0.071168 -0.021346 -0.526460 -0.365858 -0.274648 -0.637407 -0.193133 -0.415751 0.203631 0.214532 0.182051 0.194993 0.182102 0.176070 0.153201 0.149966 0.143175 0.163160 0.168713 0.189778 0.176242 0.184643 0.169987 -0.00000 5.68666241e-01 3.44715113e-01 5.29022229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4454 0.8762 1.3446 2.1598 -102.5395 -106.9027 -100.5416 1.0136 1.8303 0.1514 0.7885 -3.5748 2.7864 1.0136 1.8303 0.1514 99.6691 -7.4732 22.7229 -3.8710 40.1558 -21.9857 15.4089 4.0838 1.6435 2.3563 -3612.0900 -1096.4719 -648.6325 -34.3765 -23.5488 11.3279 -1.8182 34.3092 11.7432 -806.1578 -725.8777 -300.7251 -29.9614 1.9574 8.8569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1924.3511644 5.584E-9 7.238E-6 0.5665308,-2.3692154,1.8026846,0.5193376,-1.5645979,0.9860094 C01 [X(C6H15O2P1S3)] -0.5630574 -0.2270716 0.5945411 -0.000009195 -0.000009068 -0.000002932 0.000004503 -0.000000731 -0.000000068 -0.000000208 0.000007860 -0.000001233 -0.000000517 0.000003671 -0.000000557 0.000003248 0.000001229 -0.000014963 0.000019459 0.000022505 0.000000846 0.000011435 -0.000005536 0.000017018 -0.000002438 -0.000000039 -0.000013224 -0.000002032 0.000001428 0.000010084 0.000006188 0.000009447 -0.000009111 0.000004914 -0.000002022 0.000012428 -0.000023942 -0.000029635 0.000003743 -0.000004955 0.000002558 -0.000003211 -0.000002114 -0.000001080 -0.000003274 0.000001500 -0.000001124 0.000002862 -0.000002392 0.000001176 0.000002366 0.000000449 -0.000001532 -0.000003322 0.000001646 -0.000001758 -0.000001816 0.000000135 -0.000001193 0.000002778 -0.000003618 -0.000002586 0.000003846 -0.000003073 -0.000005216 0.000000881 -0.000001586 0.000000541 0.000000963 -0.000001582 0.000001562 -0.000000558 -0.000001042 -0.000000673 -0.000000915 0.000001491 0.000005056 -0.000000148 0.000002260 0.000003005 -0.000000762 0.000001466 0.000002157 -0.000001722 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7668,1.705,-.5869;3.602,.7619,-.0639;-.4241,-1.7403,-.2135;-1.5712,-.1749,-.0267;-2.1863,.04,1.4634;-2.9398,-.1475,-.8698;1.0008,1.2751,-.9428;1.8554,1.1758,.315;3.4708,-1.0516,-.3611;3.2526,-1.8819,.9005;-1.3338,.0657,2.6214;-3.9359,-1.1807,-.6936;1.344,2.0864,-1.5867;1.0136,.351,-1.5184;1.4524,.4292,.9997;1.8793,2.1331,.8389;2.6783,-1.2334,-1.0898;4.4182,-1.31,-.8399;4.0526,-1.7137,1.6249;2.2976,-1.6439,1.3726;3.2302,-2.947,.6473;-1.9933,.1904,3.4782;-.642,.9112,2.5641;-.7772,-.8706,2.7078;-4.346,-1.1376,.3171;-3.4996,-2.1635,-.8852;-4.7125,-.9677,-1.4251; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Thiometon CONF54 gas EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7668,1.705,-.5869;3.602,.7619,-.0639;-.4241,-1.7403,-.2135;-1.5712,-.1749,-.0267;-2.1863,.04,1.4634;-2.9398,-.1475,-.8698;1.0008,1.2751,-.9428;1.8554,1.1758,.315;3.4708,-1.0516,-.3611;3.2526,-1.8819,.9005;-1.3338,.0657,2.6214;-3.9359,-1.1807,-.6936;1.344,2.0864,-1.5867;1.0136,.351,-1.5184;1.4524,.4292,.9997;1.8793,2.1331,.8389;2.6783,-1.2334,-1.0898;4.4182,-1.31,-.8399;4.0526,-1.7137,1.6249;2.2976,-1.6439,1.3726;3.2302,-2.947,.6473;-1.9933,.1904,3.4782;-.642,.9112,2.5641;-.7772,-.8706,2.7078;-4.346,-1.1376,.3171;-3.4996,-2.1635,-.8852;-4.7125,-.9677,-1.4251; Optimization Thiometon CONF54 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1202 1.8537 1.8344 1.8424 1.9496 1.6263 1.6077 1.4382 1.446 1.5239 1.0911 1.0888 1.0902 1.0915 1.5259 1.0918 1.0925 1.0923 1.0916 1.095 1.0884 1.094 1.0927 1.0916 1.0923 1.0879 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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9397 100.8131 117.6065 105.5691 99.7449 114.6115 117.6654 98.9893 121.0569 120.6908 113.043 103.9342 108.0282 111.0511 111.9933 108.3808 112.2197 109.0985 106.0317 110.8338 110.5624 107.8938 114.3578 108.8559 103.9892 110.9421 110.9559 107.3092 111.0872 111.3472 109.9405 108.6813 108.5459 107.114 106.0697 110.2711 110.5043 109.6251 110.1583 110.1355 110.0854 110.2619 105.6645 110.3609 110.2882 110.0836 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -6.4278 122.8863 -134.8491 -80.7891 158.6991 43.7119 -78.5922 44.6383 160.6019 -73.0087 51.6867 165.8345 -78.3655 52.6868 178.8097 -172.7389 58.8787 -65.1079 -178.2985 63.082 -58.9176 65.0688 -56.9289 -175.8548 -179.576 58.1741 -61.4211 -63.2092 174.5409 54.9457 58.113 -64.1369 176.2679 -57.3075 63.9771 -177.4751 179.1109 -59.6045 58.9433 59.9211 -178.7943 -60.2464 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|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. 0.00211 0.00220 0.00252 0.00405 0.00453 0.00544 0.00739 0.00778 0.00841 0.01935 0.03979 0.04234 0.04341 0.04449 0.04513 0.04656 0.05157 0.07241 0.08486 0.08525 0.08555 0.08601 0.08954 0.09031 0.09176 0.10962 0.11166 0.11515 0.11540 0.12055 0.12241 0.12914 0.13403 0.13936 0.14225 0.14323 0.14802 0.15072 0.16324 0.16498 0.16667 0.17349 0.17690 0.18548 0.18614 0.18735 0.18837 0.18946 0.21595 0.22230 0.23680 0.26907 0.29311 0.29737 0.30219 0.32476 0.32883 0.33019 0.33123 0.33320 0.33488 0.33541 0.33817 0.33902 0.33979 0.34059 0.34200 0.34259 0.34514 0.34798 0.34926 0.35475 0.37818 0.38681 0.53578 Angle between quadratic step and forces= 75.89 degrees. 1 2 0.00057094 0.00000013 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.00651 3.50291 3.46658 3.48163 3.68424 3.07329 3.03806 2.71774 2.73251 2.87972 2.06194 2.05754 2.06027 2.06271 2.88354 2.06324 2.06459 2.06411 2.06287 2.06920 2.05672 2.06736 2.06484 2.06284 2.06419 2.05587 1.77918 1.75952 2.05262 1.84253 1.74088 2.00035 2.05365 1.72769 2.11284 2.10645 1.97297 1.81399 1.88545 1.93821 1.95465 1.89160 1.95860 1.90413 1.85060 1.93441 1.92968 1.88310 1.99592 1.89989 1.81495 1.93630 1.93655 1.87290 1.93884 1.94337 1.91882 1.89685 1.89448 1.86949 1.85127 1.92459 1.92866 1.91332 1.92263 1.92223 1.92135 1.92443 1.84419 1.92616 1.92489 1.92132 -0.11219 2.14477 -2.35356 -1.41004 2.76982 0.76292 -1.37169 0.77908 2.80303 -1.27424 0.90210 2.89436 -1.36774 0.91956 3.12082 -3.01486 1.02763 -1.13635 -3.11190 1.10099 -1.02831 1.13566 -0.99360 -3.06925 -3.13419 1.01533 -1.07200 -1.10321 3.04631 0.95898 1.01426 -1.11940 3.07646 -1.00021 1.11661 -3.09752 3.12607 -1.04029 1.02876 1.04582 -3.12055 -1.05150 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -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 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -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 0.00000 -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 -0.00000 -0.00000 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 0.00000 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 -0.00009 0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00012 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00006 0.00011 -0.00008 -0.00001 0.00006 -0.00002 0.00013 -0.00001 0.00005 -0.00009 -0.00003 0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00002 -0.00004 0.00006 0.00005 0.00003 -0.00057 -0.00053 -0.00054 0.00017 0.00016 0.00023 0.00005 0.00007 0.00002 0.00020 0.00025 0.00020 -0.00024 -0.00023 -0.00018 0.00014 0.00024 0.00024 0.00041 0.00042 0.00041 0.00065 0.00064 0.00064 0.00010 0.00011 0.00014 0.00003 0.00005 0.00008 0.00007 0.00009 0.00012 -0.00006 -0.00003 -0.00007 -0.00011 -0.00008 -0.00012 -0.00006 -0.00003 -0.00007 -0.00009 0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00012 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00006 0.00011 -0.00008 -0.00001 0.00006 -0.00002 0.00013 -0.00001 0.00005 -0.00009 -0.00003 0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00002 -0.00004 0.00006 0.00005 0.00003 -0.00057 -0.00053 -0.00054 0.00017 0.00016 0.00023 0.00005 0.00007 0.00002 0.00020 0.00025 0.00020 -0.00024 -0.00023 -0.00018 0.00014 0.00024 0.00024 0.00041 0.00042 0.00041 0.00065 0.00064 0.00064 0.00010 0.00011 0.00014 0.00003 0.00005 0.00008 0.00007 0.00009 0.00012 -0.00006 -0.00003 -0.00007 -0.00011 -0.00008 -0.00012 -0.00006 -0.00003 -0.00007 4.00643 3.50294 3.46660 3.48163 3.68423 3.07326 3.03805 2.71777 2.73263 2.87968 2.06195 2.05755 2.06027 2.06271 2.88352 2.06325 2.06460 2.06411 2.06288 2.06921 2.05672 2.06736 2.06484 2.06283 2.06418 2.05586 1.77918 1.75952 2.05256 1.84264 1.74080 2.00034 2.05370 1.72767 2.11297 2.10644 1.97302 1.81390 1.88541 1.93824 1.95469 1.89159 1.95865 1.90409 1.85061 1.93443 1.92968 1.88307 1.99596 1.89990 1.81494 1.93632 1.93653 1.87286 1.93886 1.94341 1.91883 1.89684 1.89448 1.86944 1.85125 1.92457 1.92866 1.91332 1.92263 1.92225 1.92127 1.92441 1.84415 1.92622 1.92494 1.92135 -0.11275 2.14424 -2.35410 -1.40987 2.76998 0.76315 -1.37164 0.77915 2.80305 -1.27404 0.90235 2.89456 -1.36798 0.91933 3.12063 -3.01472 1.02787 -1.13611 -3.11149 1.10141 -1.02790 1.13631 -0.99296 -3.06861 -3.13410 1.01544 -1.07186 -1.10317 3.04636 0.95906 1.01434 -1.11931 3.07657 -1.00026 1.11658 -3.09760 3.12597 -1.04037 1.02864 1.04576 -3.12058 -1.05157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001983 0.000571 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.053744e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1263.1259636790 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309640411 0.000000 4.499891 0.000000 3.482377 4.742611 0.000000 2.120155 5.257398 1.949616 0.000000 2.998476 6.029735 3.014439 1.626313 0.000000 2.869413 6.653598 3.048970 1.607673 2.458976 0.000000 1.853660 2.793142 3.413946 3.091475 4.180095 4.190165 0.000000 2.823051 1.834437 3.738857 3.699032 4.352534 5.113573 1.523883 0.000000 5.060338 1.842400 3.958017 5.128495 6.043412 6.493911 3.442772 2.833325 0.000000 5.588707 2.835806 3.844317 5.200176 5.795885 6.669842 4.293570 3.412382 1.525905 0.000000 3.647184 5.661932 3.482210 2.669544 1.438169 3.848731 4.429098 4.089414 5.764348 5.271637 0.000000 4.287423 7.809615 3.588431 2.654904 3.033825 1.445982 5.519501 6.333274 7.415291 7.396464 4.394751 0.000000 2.366585 3.028464 4.433437 4.005707 5.094522 4.884149 1.091131 2.169634 3.984016 5.057276 5.381682 6.272896 0.000000 2.422972 2.997380 2.853654 3.030327 4.384894 4.037079 1.088802 2.179553 3.056917 3.981227 4.767596 5.246338 1.767852 0.000000 3.011574 2.421272 3.114425 3.249643 3.688699 4.808141 2.166251 1.090246 2.849293 2.931208 3.244236 5.873075 3.073679 2.557264 0.000000 3.036113 2.379619 4.627774 4.240527 4.615239 5.598577 2.163820 1.091537 3.756999 4.243829 4.216164 6.866364 2.484403 3.079313 1.763911 0.000000 4.555832 2.426262 3.263369 4.506476 5.639548 5.726237 3.021248 2.907664 1.091821 2.170577 5.617610 6.626290 3.612191 2.337803 2.938184 3.961202 0.000000 6.003192 2.358231 4.901532 6.149951 7.123689 7.449246 4.286212 3.752411 1.092533 2.171287 6.852650 8.356395 4.641507 3.848473 3.899357 4.595546 1.759407 0.000000 6.309194 3.030450 4.839497 6.059854 6.482694 7.587412 4.983882 3.859071 2.172737 1.092279 5.759587 8.335224 5.664926 4.835188 3.426965 4.487639 3.080372 2.524229 0.000000 4.944187 3.090739 3.151568 4.368390 4.790502 5.890406 3.945007 3.043768 2.175484 1.091625 4.203483 6.583355 4.856100 3.739834 2.269614 3.837369 2.525225 3.082789 1.774416 0.000000 6.256252 3.794709 3.943504 5.584985 6.239181 6.943158 5.032376 4.358652 2.160323 1.094972 5.814151 7.501482 5.820950 4.525581 3.831951 5.260142 2.501705 2.510493 1.775627 1.759004 0.000000 4.508145 6.646771 4.451807 3.549070 2.029635 4.462644 5.448550 5.078340 6.792523 6.201479 1.088367 4.801906 6.355003 5.833821 4.251185 5.073192 6.687087 7.874258 6.603993 5.119518 6.718821 0.000000 3.251801 4.993943 3.846130 2.958884 2.086955 4.265197 3.889654 3.371275 5.415153 5.073155 1.093999 5.083183 4.749156 4.440893 2.658186 3.290350 5.382754 6.490460 5.459969 4.072967 5.792584 1.783588 0.000000 4.181911 5.433608 3.068326 2.931083 2.088810 4.242409 4.592602 4.104122 5.243635 4.530829 1.092665 4.652208 5.629021 4.749720 3.094841 4.424042 5.147162 6.306422 5.020995 3.440190 4.961528 1.788325 1.792691 0.000000 4.659233 8.180652 4.003236 2.957123 2.713856 2.089645 5.999782 6.618881 7.846574 7.657167 3.978782 1.091609 6.811395 5.857488 6.044982 7.051554 7.164409 8.841870 8.519251 6.745885 7.796272 4.158314 4.792299 4.303763 0.000000 4.745801 7.724270 3.176306 2.900064 3.477983 2.092369 5.664041 6.423994 7.077888 6.989946 4.685758 1.092320 6.481829 5.205027 5.898893 7.096902 6.250826 7.963732 7.971051 6.242963 6.946419 5.181677 5.433000 4.689597 1.792907 0.000000 4.838887 8.600891 4.522812 3.528798 3.967489 2.030743 6.156756 7.124671 8.252620 8.347890 5.371963 1.087917 6.784933 5.876737 6.770322 7.628450 7.403198 9.155848 9.310547 7.578008 8.443959 5.725266 6.001120 5.707615 1.788504 1.786859 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7347,-1.9184,-.1703;-3.5883,-.6827,.0142;.5529,1.5213,-.6825;1.623,.0048,-.0858;2.216,.1458,1.422;2.9951,-.2946,-.8683;-1.0078,-1.5149,-.657;-1.8663,-1.0641,.5186;-3.369,.9896,-.7272;-3.1213,2.1008,.2888;1.3545,.4506,2.5326;4.0378,.7048,-.9386;-1.3842,-2.4465,-1.0826;-.9724,-.7663,-1.4468;-1.4334,-.1874,1.0011;-1.9395,-1.8563,1.266;-2.5633,.9466,-1.4627;-4.2994,1.1602,-1.2738;-3.9338,2.1561,1.0167;-2.1822,1.9478,.824;-3.0465,3.0656,-.2237;2.0007,.5172,3.4058;.6238,-.3508,2.6765;.8422,1.4019,2.3698;4.4377,.9001,.0582;3.65,1.6258,-1.3797;4.809,.2803,-1.5778; 0.8982106 0.3165525 0.2886300 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 NBasis= 386 RedAO= T EigKep= 2.11D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35116441063 -1924.35116441 1 1.920467980668e+03 -7.085109103963e+03 1.977194959247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2821185297. 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= 74691 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.48D-14 1.19D-09 XBig12= 1.82D+02 5.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.48D-14 1.19D-09 XBig12= 3.91D+01 8.47D-01. 81 vectors produced by pass 2 Test12= 2.48D-14 1.19D-09 XBig12= 6.13D-01 1.08D-01. 81 vectors produced by pass 3 Test12= 2.48D-14 1.19D-09 XBig12= 2.23D-03 6.32D-03. 81 vectors produced by pass 4 Test12= 2.48D-14 1.19D-09 XBig12= 9.64D-06 2.42D-04. 67 vectors produced by pass 5 Test12= 2.48D-14 1.19D-09 XBig12= 1.63D-08 9.68D-06. 17 vectors produced by pass 6 Test12= 2.48D-14 1.19D-09 XBig12= 2.04D-11 4.23D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.19D-09 XBig12= 2.07D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 492 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.731 -1.626 166.863 1.747 -3.615 137.770 260.843 -14.667 277.805 11.500 -15.360 211.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6796.400S 2024-09-24T15:12:24.000 -88.86838 -88.84094 -88.81878 -77.19776 -19.16908 -19.16838 -10.24136 -10.23871 -10.21986 -10.20963 -10.20051 -10.16477 -7.95487 -7.92697 -7.90673 -6.68030 -5.91846 -5.91500 -5.90886 -5.89096 -5.88725 -5.88060 -5.87104 -5.86352 -5.86317 -4.84253 -4.84164 -4.84055 -1.09229 -1.05022 -0.83781 -0.80191 -0.77343 -0.73349 -0.71650 -0.71555 -0.67544 -0.63316 -0.58272 -0.57521 -0.53225 -0.50780 -0.49109 -0.48733 -0.47415 -0.46334 -0.45991 -0.45088 -0.43026 -0.42467 -0.41295 -0.39435 -0.39001 -0.38039 -0.36654 -0.36131 -0.35561 -0.33976 -0.33232 -0.31745 -0.30970 -0.27335 -0.25845 -0.25348 -0.23005 -0.03191 -0.00473 -0.00119 -0.00039 0.00357 0.01405 0.01975 0.02363 0.02602 0.03300 0.03725 0.04149 0.04640 0.05003 0.05088 0.05231 0.06367 0.06564 0.07261 0.07327 0.07610 0.07750 0.08430 0.08926 0.09100 0.09544 0.10487 0.10886 0.10913 0.11100 0.11392 0.12189 0.12497 0.12603 0.13199 0.13810 0.13849 0.14545 0.15042 0.15585 0.15813 0.16353 0.16841 0.16953 0.17611 0.18044 0.18284 0.18805 0.19463 0.19832 0.20277 0.20513 0.21645 0.21672 0.22388 0.22813 0.23719 0.23771 0.24026 0.24916 0.25510 0.27060 0.27387 0.27511 0.28547 0.28931 0.29569 0.29939 0.30842 0.31285 0.31940 0.32825 0.32956 0.33072 0.33443 0.34070 0.35359 0.35398 0.36090 0.36293 0.36889 0.37382 0.38088 0.38615 0.38803 0.41090 0.41374 0.43355 0.43857 0.44555 0.44899 0.45662 0.47228 0.47685 0.50888 0.51760 0.52050 0.53875 0.54379 0.55720 0.56795 0.59305 0.59952 0.60341 0.61554 0.61818 0.63406 0.64324 0.64697 0.65357 0.66144 0.67046 0.67780 0.68097 0.68671 0.69061 0.70337 0.71099 0.72260 0.73360 0.75138 0.75698 0.76713 0.77135 0.79650 0.81179 0.82429 0.83381 0.83849 0.85269 0.86007 0.86588 0.87221 0.87859 0.88871 0.90462 0.91470 0.91989 0.93782 0.95578 0.96077 0.96603 0.97468 0.99245 1.01238 1.03232 1.05284 1.06261 1.06391 1.08848 1.09461 1.11159 1.11815 1.14520 1.15866 1.17530 1.19218 1.21145 1.21977 1.23371 1.25211 1.26775 1.29839 1.34802 1.37018 1.39913 1.42509 1.43162 1.47083 1.47861 1.52258 1.52460 1.53939 1.54826 1.55868 1.56000 1.56377 1.57531 1.58427 1.58900 1.60087 1.60789 1.61690 1.62491 1.63271 1.63864 1.65394 1.65632 1.66406 1.67643 1.68460 1.69322 1.70726 1.71208 1.73071 1.73716 1.74049 1.75518 1.77967 1.78891 1.80793 1.81900 1.82190 1.87069 1.87384 1.88123 1.88885 1.92505 1.94685 1.95428 1.98881 1.99284 2.01263 2.03251 2.04296 2.05318 2.09789 2.10385 2.11667 2.12609 2.13434 2.15956 2.17212 2.17834 2.19552 2.24655 2.29872 2.32486 2.35055 2.41625 2.43061 2.46777 2.47423 2.47591 2.48439 2.49048 2.50001 2.51056 2.51847 2.53679 2.55136 2.55468 2.57419 2.57939 2.59214 2.60111 2.61129 2.63108 2.63667 2.67411 2.68614 2.73135 2.76123 2.76755 2.77348 2.78096 2.79567 2.82648 2.86148 2.87451 2.89368 2.96201 2.98642 3.01121 3.05074 3.08119 3.08878 3.11165 3.12720 3.16971 3.24991 3.29670 3.32305 3.39015 3.71977 3.76327 3.77044 3.77320 3.77505 3.79477 3.79803 3.80867 3.82455 3.98161 4.02320 4.08916 4.16150 4.99943 5.01837 5.05833 5.07884 5.44040 5.48280 7.15680 7.91829 7.93948 7.97697 13.91496 13.94384 13.99184 17.32918 17.35243 17.36227 17.40044 17.43090 17.46761 17.46954 17.48819 17.51129 23.82139 23.82829 23.86842 23.89101 23.89432 23.96394 49.86419 49.88350 163.28203 189.10295 189.11237 189.17148 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.452357 0.224046 0.033363 -0.856241 -0.071168 -0.021347 -0.526460 -0.365858 -0.274648 -0.637407 -0.193133 -0.415751 0.203631 0.214532 0.182051 0.194993 0.182103 0.176070 0.153201 0.149966 0.143175 0.163160 0.168713 0.189778 0.176242 0.184643 0.169987 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S P O O C C C C C C 0.452357 0.224046 0.033363 -0.856241 -0.071168 -0.021347 -0.108297 0.011187 0.083524 -0.191065 0.328518 0.115122 0.00000 5.68666372e-01 3.44716192e-01 5.29022870e-01 1.93731414e+02 -1.62609035e+00 1.66862954e+02 1.74707382e+00 -3.61534840e+00 1.37769505e+02 -5.0227 -3.0652 -0.0034 0.0020 0.0029 2.2520 19.1566 36.9610 54.8355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1427 36.9603 54.8309 77.9346 80.0127 94.8056 123.8480 127.4270 148.2203 150.5272 190.0175 194.8868 212.0328 228.0454 233.2999 281.4676 288.2943 336.1912 341.9240 355.4371 369.7571 421.9428 500.5351 635.5199 638.0259 674.6041 718.7112 744.1187 767.2567 777.0502 799.9683 959.3450 980.6826 1032.0894 1038.0861 1059.9995 1066.0654 1075.7710 1167.3550 1169.1216 1173.7678 1190.6154 1192.0504 1247.6155 1280.7864 1308.1475 1317.4552 1326.1681 1415.8715 1456.6947 1465.6624 1468.9723 1470.0688 1472.1571 1489.5677 1490.9446 1492.8335 1498.6143 1499.9227 1500.9400 3022.4429 3024.2344 3035.9429 3050.3834 3063.4345 3075.5238 3086.5481 3089.9891 3095.4505 3111.2888 3113.2998 3114.9535 3137.2348 3139.1703 3147.1494 5.6270 4.2461 3.9965 2.9337 2.5734 2.9338 2.0761 1.2856 1.7579 1.7119 3.5927 3.8988 4.9137 1.5507 3.3715 2.2044 4.6148 6.5431 6.2565 4.6256 4.6029 6.9557 10.5804 5.3053 9.5642 5.7550 1.7764 2.0411 7.7074 1.2716 9.3312 1.4989 2.0250 4.7072 10.1598 7.6998 1.5582 1.6301 1.0853 1.2443 1.2631 1.3331 1.3239 1.1679 1.1874 1.2349 1.1525 1.2163 1.2115 1.0883 1.0850 1.1322 1.1303 1.0822 1.0446 1.0442 1.0450 1.0469 1.0448 1.0412 1.0320 1.0381 1.0300 1.0596 1.0586 1.0605 1.0988 1.1021 1.1065 1.1043 1.1079 1.1044 1.1073 1.1035 1.1053 0.0012 0.0034 0.0071 0.0105 0.0097 0.0155 0.0188 0.0123 0.0228 0.0229 0.0764 0.0872 0.1302 0.0475 0.1081 0.1029 0.2260 0.4357 0.4310 0.3443 0.3708 0.7296 1.5618 1.2625 2.2939 1.5431 0.5406 0.6659 2.6733 0.4524 3.5183 0.8128 1.1474 2.9543 6.4506 5.0973 1.0434 1.1115 0.8714 1.0020 1.0253 1.1134 1.1084 1.0711 1.1476 1.2451 1.1786 1.2604 1.4310 1.3606 1.3732 1.4394 1.4392 1.3818 1.3656 1.3676 1.3721 1.3853 1.3849 1.3820 5.5543 5.5938 5.5934 5.8088 5.8533 5.9099 6.1674 6.1999 6.2465 6.2983 6.3269 6.3134 6.4211 6.4071 6.4500 0.6197 0.4218 0.4870 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EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7668,1.705,-.5869;3.602,.7619,-.0639;-.4241,-1.7403,-.2135;-1.5712,-.1749,-.0267;-2.1863,.04,1.4634;-2.9398,-.1475,-.8698;1.0008,1.2751,-.9428;1.8554,1.1758,.315;3.4708,-1.0516,-.3611;3.2526,-1.8819,.9005;-1.3338,.0657,2.6214;-3.9359,-1.1807,-.6936;1.344,2.0864,-1.5867;1.0136,.351,-1.5184;1.4524,.4292,.9997;1.8793,2.1331,.8389;2.6783,-1.2334,-1.0898;4.4182,-1.31,-.8399;4.0526,-1.7137,1.6249;2.2976,-1.6439,1.3726;3.2302,-2.947,.6473;-1.9933,.1904,3.4782;-.642,.9112,2.5641;-.7772,-.8706,2.7078;-4.346,-1.1376,.3171;-3.4996,-2.1635,-.8852;-4.7125,-.9677,-1.4251; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiometon CONF54 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1263.1259636790 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309640411 0.000000 4.499891 0.000000 3.482377 4.742611 0.000000 2.120155 5.257398 1.949616 0.000000 2.998476 6.029735 3.014439 1.626313 0.000000 2.869413 6.653598 3.048970 1.607673 2.458976 0.000000 1.853660 2.793142 3.413946 3.091475 4.180095 4.190165 0.000000 2.823051 1.834437 3.738857 3.699032 4.352534 5.113573 1.523883 0.000000 5.060338 1.842400 3.958017 5.128495 6.043412 6.493911 3.442772 2.833325 0.000000 5.588707 2.835806 3.844317 5.200176 5.795885 6.669842 4.293570 3.412382 1.525905 0.000000 3.647184 5.661932 3.482210 2.669544 1.438169 3.848731 4.429098 4.089414 5.764348 5.271637 0.000000 4.287423 7.809615 3.588431 2.654904 3.033825 1.445982 5.519501 6.333274 7.415291 7.396464 4.394751 0.000000 2.366585 3.028464 4.433437 4.005707 5.094522 4.884149 1.091131 2.169634 3.984016 5.057276 5.381682 6.272896 0.000000 2.422972 2.997380 2.853654 3.030327 4.384894 4.037079 1.088802 2.179553 3.056917 3.981227 4.767596 5.246338 1.767852 0.000000 3.011574 2.421272 3.114425 3.249643 3.688699 4.808141 2.166251 1.090246 2.849293 2.931208 3.244236 5.873075 3.073679 2.557264 0.000000 3.036113 2.379619 4.627774 4.240527 4.615239 5.598577 2.163820 1.091537 3.756999 4.243829 4.216164 6.866364 2.484403 3.079313 1.763911 0.000000 4.555832 2.426262 3.263369 4.506476 5.639548 5.726237 3.021248 2.907664 1.091821 2.170577 5.617610 6.626290 3.612191 2.337803 2.938184 3.961202 0.000000 6.003192 2.358231 4.901532 6.149951 7.123689 7.449246 4.286212 3.752411 1.092533 2.171287 6.852650 8.356395 4.641507 3.848473 3.899357 4.595546 1.759407 0.000000 6.309194 3.030450 4.839497 6.059854 6.482694 7.587412 4.983882 3.859071 2.172737 1.092279 5.759587 8.335224 5.664926 4.835188 3.426965 4.487639 3.080372 2.524229 0.000000 4.944187 3.090739 3.151568 4.368390 4.790502 5.890406 3.945007 3.043768 2.175484 1.091625 4.203483 6.583355 4.856100 3.739834 2.269614 3.837369 2.525225 3.082789 1.774416 0.000000 6.256252 3.794709 3.943504 5.584985 6.239181 6.943158 5.032376 4.358652 2.160323 1.094972 5.814151 7.501482 5.820950 4.525581 3.831951 5.260142 2.501705 2.510493 1.775627 1.759004 0.000000 4.508145 6.646771 4.451807 3.549070 2.029635 4.462644 5.448550 5.078340 6.792523 6.201479 1.088367 4.801906 6.355003 5.833821 4.251185 5.073192 6.687087 7.874258 6.603993 5.119518 6.718821 0.000000 3.251801 4.993943 3.846130 2.958884 2.086955 4.265197 3.889654 3.371275 5.415153 5.073155 1.093999 5.083183 4.749156 4.440893 2.658186 3.290350 5.382754 6.490460 5.459969 4.072967 5.792584 1.783588 0.000000 4.181911 5.433608 3.068326 2.931083 2.088810 4.242409 4.592602 4.104122 5.243635 4.530829 1.092665 4.652208 5.629021 4.749720 3.094841 4.424042 5.147162 6.306422 5.020995 3.440190 4.961528 1.788325 1.792691 0.000000 4.659233 8.180652 4.003236 2.957123 2.713856 2.089645 5.999782 6.618881 7.846574 7.657167 3.978782 1.091609 6.811395 5.857488 6.044982 7.051554 7.164409 8.841870 8.519251 6.745885 7.796272 4.158314 4.792299 4.303763 0.000000 4.745801 7.724270 3.176306 2.900064 3.477983 2.092369 5.664041 6.423994 7.077888 6.989946 4.685758 1.092320 6.481829 5.205027 5.898893 7.096902 6.250826 7.963732 7.971051 6.242963 6.946419 5.181677 5.433000 4.689597 1.792907 0.000000 4.838887 8.600891 4.522812 3.528798 3.967489 2.030743 6.156756 7.124671 8.252620 8.347890 5.371963 1.087917 6.784933 5.876737 6.770322 7.628450 7.403198 9.155848 9.310547 7.578008 8.443959 5.725266 6.001120 5.707615 1.788504 1.786859 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7347,-1.9184,-.1703;-3.5883,-.6827,.0142;.5529,1.5213,-.6825;1.623,.0048,-.0858;2.216,.1458,1.422;2.9951,-.2946,-.8683;-1.0078,-1.5149,-.657;-1.8663,-1.0641,.5186;-3.369,.9896,-.7272;-3.1213,2.1008,.2888;1.3545,.4506,2.5326;4.0378,.7048,-.9386;-1.3842,-2.4465,-1.0826;-.9724,-.7663,-1.4468;-1.4334,-.1874,1.0011;-1.9395,-1.8563,1.266;-2.5633,.9466,-1.4627;-4.2994,1.1602,-1.2738;-3.9338,2.1561,1.0167;-2.1822,1.9478,.824;-3.0465,3.0656,-.2237;2.0007,.5172,3.4058;.6238,-.3508,2.6765;.8422,1.4019,2.3698;4.4377,.9001,.0582;3.65,1.6258,-1.3797;4.809,.2803,-1.5778; 0.8982106 0.3165525 0.2886300 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 NBasis= 386 RedAO= T EigKep= 2.11D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35116441061 -1924.35116441 1 1.920467978837e+03 -7.085109100183e+03 1.977194957298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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. Fock matrices will be formed incrementally for 20 cycles. PT75.600S 2024-09-24T15:12:34.000 -88.86838 -88.84094 -88.81878 -77.19776 -19.16908 -19.16838 -10.24136 -10.23871 -10.21986 -10.20963 -10.20051 -10.16477 -7.95487 -7.92697 -7.90673 -6.68030 -5.91846 -5.91500 -5.90886 -5.89096 -5.88725 -5.88060 -5.87104 -5.86352 -5.86318 -4.84253 -4.84164 -4.84055 -1.09229 -1.05022 -0.83781 -0.80191 -0.77343 -0.73349 -0.71650 -0.71555 -0.67544 -0.63316 -0.58272 -0.57521 -0.53225 -0.50780 -0.49109 -0.48733 -0.47415 -0.46334 -0.45991 -0.45088 -0.43026 -0.42467 -0.41295 -0.39435 -0.39001 -0.38039 -0.36654 -0.36131 -0.35561 -0.33976 -0.33232 -0.31745 -0.30970 -0.27335 -0.25845 -0.25348 -0.23005 -0.03191 -0.00473 -0.00119 -0.00039 0.00357 0.01405 0.01975 0.02363 0.02602 0.03300 0.03725 0.04149 0.04640 0.05003 0.05088 0.05231 0.06367 0.06564 0.07261 0.07327 0.07610 0.07750 0.08430 0.08926 0.09100 0.09544 0.10487 0.10886 0.10913 0.11100 0.11392 0.12189 0.12497 0.12603 0.13199 0.13810 0.13849 0.14545 0.15042 0.15585 0.15813 0.16353 0.16841 0.16953 0.17611 0.18044 0.18284 0.18805 0.19463 0.19832 0.20277 0.20513 0.21645 0.21672 0.22388 0.22813 0.23719 0.23771 0.24026 0.24916 0.25510 0.27060 0.27387 0.27511 0.28547 0.28931 0.29569 0.29939 0.30842 0.31285 0.31940 0.32825 0.32956 0.33072 0.33443 0.34070 0.35359 0.35398 0.36090 0.36293 0.36889 0.37382 0.38088 0.38615 0.38803 0.41090 0.41374 0.43355 0.43857 0.44555 0.44899 0.45662 0.47228 0.47685 0.50888 0.51760 0.52050 0.53875 0.54379 0.55720 0.56795 0.59305 0.59952 0.60341 0.61554 0.61818 0.63406 0.64324 0.64697 0.65357 0.66144 0.67046 0.67780 0.68097 0.68671 0.69061 0.70337 0.71099 0.72260 0.73360 0.75138 0.75698 0.76713 0.77135 0.79650 0.81179 0.82429 0.83381 0.83849 0.85269 0.86007 0.86588 0.87221 0.87859 0.88871 0.90462 0.91470 0.91989 0.93782 0.95578 0.96077 0.96603 0.97468 0.99245 1.01238 1.03232 1.05284 1.06261 1.06391 1.08848 1.09461 1.11159 1.11815 1.14520 1.15866 1.17530 1.19218 1.21145 1.21977 1.23371 1.25211 1.26775 1.29839 1.34802 1.37018 1.39913 1.42509 1.43162 1.47083 1.47861 1.52258 1.52460 1.53939 1.54826 1.55868 1.56000 1.56377 1.57531 1.58427 1.58900 1.60087 1.60789 1.61690 1.62491 1.63271 1.63864 1.65394 1.65632 1.66406 1.67643 1.68460 1.69322 1.70726 1.71208 1.73071 1.73716 1.74049 1.75518 1.77967 1.78891 1.80793 1.81900 1.82190 1.87069 1.87384 1.88123 1.88885 1.92505 1.94685 1.95428 1.98881 1.99284 2.01263 2.03251 2.04296 2.05318 2.09789 2.10385 2.11667 2.12609 2.13434 2.15956 2.17212 2.17834 2.19552 2.24655 2.29872 2.32486 2.35055 2.41625 2.43061 2.46777 2.47423 2.47591 2.48439 2.49048 2.50001 2.51056 2.51847 2.53679 2.55136 2.55468 2.57419 2.57939 2.59214 2.60111 2.61129 2.63108 2.63667 2.67411 2.68614 2.73135 2.76123 2.76755 2.77348 2.78096 2.79567 2.82648 2.86148 2.87451 2.89368 2.96201 2.98642 3.01121 3.05074 3.08119 3.08878 3.11165 3.12720 3.16971 3.24991 3.29670 3.32305 3.39015 3.71977 3.76327 3.77044 3.77320 3.77505 3.79477 3.79803 3.80867 3.82455 3.98161 4.02320 4.08916 4.16150 4.99943 5.01837 5.05833 5.07884 5.44040 5.48280 7.15680 7.91829 7.93948 7.97697 13.91496 13.94384 13.99184 17.32918 17.35243 17.36227 17.40044 17.43090 17.46761 17.46954 17.48819 17.51129 23.82139 23.82829 23.86842 23.89101 23.89432 23.96394 49.86419 49.88350 163.28203 189.10295 189.11237 189.17148 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.452358 0.224046 0.033363 -0.856242 -0.071167 -0.021346 -0.526460 -0.365858 -0.274648 -0.637407 -0.193133 -0.415751 0.203631 0.214532 0.182051 0.194993 0.182102 0.176070 0.153201 0.149966 0.143175 0.163160 0.168713 0.189778 0.176242 0.184643 0.169987 -0.00000 1.4454 0.8762 1.3446 2.1598 -102.5395 -106.9027 -100.5416 1.0136 1.8303 0.1514 0.7885 -3.5748 2.7864 1.0136 1.8303 0.1514 99.6691 -7.4732 22.7229 -3.8710 40.1558 -21.9857 15.4089 4.0838 1.6435 2.3563 -3612.0900 -1096.4719 -648.6324 -34.3765 -23.5488 11.3279 -1.8182 34.3092 11.7432 -806.1578 -725.8777 -300.7250 -29.9614 1.9574 8.8569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Thiometon CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3511644 RMSD=5.731e-09 Dipole=-0.5630575,-0.2270711,0.5945406 Quadrupole=0.5665324,-2.3692158,1.8026834,0.5193351,-1.5645975,0.986009 PG=C01 [X(C6H15O2P1S3)] 0 -0.7668040569 1.705014163 -0.5868750747 0 3.6019515173 0.7619006808 -0.0638712949 0 -0.424096191 -1.7402824505 -0.2134704367 0 -1.5711708563 -0.1749325028 -0.0266519071 0 -2.1863129612 0.0400271262 1.4634109644 0 -2.9397522478 -0.1474975485 -0.8697681866 0 1.0008438959 1.2751241029 -0.9427814199 0 1.8554384571 1.1757913224 0.3150030586 0 3.470756514 -1.0516339514 -0.3610545449 0 3.2525718006 -1.8819237652 0.900452108 0 -1.3338417971 0.0657073629 2.6214103126 0 -3.935949428 -1.1806609465 -0.6936215318 0 1.3440189848 2.0863716995 -1.5867342864 0 1.0135659514 0.3510232975 -1.5184254313 0 1.4523679947 0.4292221671 0.9996959303 0 1.8793225045 2.1331072086 0.8388636764 0 2.6782779927 -1.2333717852 -1.0897665421 0 4.4181633693 -1.3100163203 -0.8398939503 0 4.0525660487 -1.7137221845 1.6248761635 0 2.297563093 -1.6438740789 1.3726118625 0 3.2302390769 -2.9469933969 0.6472908459 0 -1.9932626926 0.1904127193 3.4782391987 0 -0.6419897321 0.9112172836 2.5640802603 0 -0.7772253199 -0.8705826999 2.7077530223 0 -4.3459807534 -1.1376444678 0.3171381381 0 -3.4995693698 -2.1635271122 -0.8852209809 0 -4.7125459808 -0.9676775758 -1.4251267396 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7668,1.705,-.5869;3.602,.7619,-.0639;-.4241,-1.7403,-.2135;-1.5712,-.1749,-.0267;-2.1863,.04,1.4634;-2.9398,-.1475,-.8698;1.0008,1.2751,-.9428;1.8554,1.1758,.315;3.4708,-1.0516,-.3611;3.2526,-1.8819,.9005;-1.3338,.0657,2.6214;-3.9359,-1.1807,-.6936;1.344,2.0864,-1.5867;1.0136,.351,-1.5184;1.4524,.4292,.9997;1.8793,2.1331,.8389;2.6783,-1.2334,-1.0898;4.4182,-1.31,-.8399;4.0526,-1.7137,1.6249;2.2976,-1.6439,1.3726;3.2302,-2.947,.6473;-1.9933,.1904,3.4782;-.642,.9112,2.5641;-.7772,-.8706,2.7078;-4.346,-1.1376,.3171;-3.4996,-2.1635,-.8852;-4.7125,-.9677,-1.4251; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiometon CONF54 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1263.1259636790 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309640411 0.000000 4.499891 0.000000 3.482377 4.742611 0.000000 2.120155 5.257398 1.949616 0.000000 2.998476 6.029735 3.014439 1.626313 0.000000 2.869413 6.653598 3.048970 1.607673 2.458976 0.000000 1.853660 2.793142 3.413946 3.091475 4.180095 4.190165 0.000000 2.823051 1.834437 3.738857 3.699032 4.352534 5.113573 1.523883 0.000000 5.060338 1.842400 3.958017 5.128495 6.043412 6.493911 3.442772 2.833325 0.000000 5.588707 2.835806 3.844317 5.200176 5.795885 6.669842 4.293570 3.412382 1.525905 0.000000 3.647184 5.661932 3.482210 2.669544 1.438169 3.848731 4.429098 4.089414 5.764348 5.271637 0.000000 4.287423 7.809615 3.588431 2.654904 3.033825 1.445982 5.519501 6.333274 7.415291 7.396464 4.394751 0.000000 2.366585 3.028464 4.433437 4.005707 5.094522 4.884149 1.091131 2.169634 3.984016 5.057276 5.381682 6.272896 0.000000 2.422972 2.997380 2.853654 3.030327 4.384894 4.037079 1.088802 2.179553 3.056917 3.981227 4.767596 5.246338 1.767852 0.000000 3.011574 2.421272 3.114425 3.249643 3.688699 4.808141 2.166251 1.090246 2.849293 2.931208 3.244236 5.873075 3.073679 2.557264 0.000000 3.036113 2.379619 4.627774 4.240527 4.615239 5.598577 2.163820 1.091537 3.756999 4.243829 4.216164 6.866364 2.484403 3.079313 1.763911 0.000000 4.555832 2.426262 3.263369 4.506476 5.639548 5.726237 3.021248 2.907664 1.091821 2.170577 5.617610 6.626290 3.612191 2.337803 2.938184 3.961202 0.000000 6.003192 2.358231 4.901532 6.149951 7.123689 7.449246 4.286212 3.752411 1.092533 2.171287 6.852650 8.356395 4.641507 3.848473 3.899357 4.595546 1.759407 0.000000 6.309194 3.030450 4.839497 6.059854 6.482694 7.587412 4.983882 3.859071 2.172737 1.092279 5.759587 8.335224 5.664926 4.835188 3.426965 4.487639 3.080372 2.524229 0.000000 4.944187 3.090739 3.151568 4.368390 4.790502 5.890406 3.945007 3.043768 2.175484 1.091625 4.203483 6.583355 4.856100 3.739834 2.269614 3.837369 2.525225 3.082789 1.774416 0.000000 6.256252 3.794709 3.943504 5.584985 6.239181 6.943158 5.032376 4.358652 2.160323 1.094972 5.814151 7.501482 5.820950 4.525581 3.831951 5.260142 2.501705 2.510493 1.775627 1.759004 0.000000 4.508145 6.646771 4.451807 3.549070 2.029635 4.462644 5.448550 5.078340 6.792523 6.201479 1.088367 4.801906 6.355003 5.833821 4.251185 5.073192 6.687087 7.874258 6.603993 5.119518 6.718821 0.000000 3.251801 4.993943 3.846130 2.958884 2.086955 4.265197 3.889654 3.371275 5.415153 5.073155 1.093999 5.083183 4.749156 4.440893 2.658186 3.290350 5.382754 6.490460 5.459969 4.072967 5.792584 1.783588 0.000000 4.181911 5.433608 3.068326 2.931083 2.088810 4.242409 4.592602 4.104122 5.243635 4.530829 1.092665 4.652208 5.629021 4.749720 3.094841 4.424042 5.147162 6.306422 5.020995 3.440190 4.961528 1.788325 1.792691 0.000000 4.659233 8.180652 4.003236 2.957123 2.713856 2.089645 5.999782 6.618881 7.846574 7.657167 3.978782 1.091609 6.811395 5.857488 6.044982 7.051554 7.164409 8.841870 8.519251 6.745885 7.796272 4.158314 4.792299 4.303763 0.000000 4.745801 7.724270 3.176306 2.900064 3.477983 2.092369 5.664041 6.423994 7.077888 6.989946 4.685758 1.092320 6.481829 5.205027 5.898893 7.096902 6.250826 7.963732 7.971051 6.242963 6.946419 5.181677 5.433000 4.689597 1.792907 0.000000 4.838887 8.600891 4.522812 3.528798 3.967489 2.030743 6.156756 7.124671 8.252620 8.347890 5.371963 1.087917 6.784933 5.876737 6.770322 7.628450 7.403198 9.155848 9.310547 7.578008 8.443959 5.725266 6.001120 5.707615 1.788504 1.786859 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7347,-1.9184,-.1703;-3.5883,-.6827,.0142;.5529,1.5213,-.6825;1.623,.0048,-.0858;2.216,.1458,1.422;2.9951,-.2946,-.8683;-1.0078,-1.5149,-.657;-1.8663,-1.0641,.5186;-3.369,.9896,-.7272;-3.1213,2.1008,.2888;1.3545,.4506,2.5326;4.0378,.7048,-.9386;-1.3842,-2.4465,-1.0826;-.9724,-.7663,-1.4468;-1.4334,-.1874,1.0011;-1.9395,-1.8563,1.266;-2.5633,.9466,-1.4627;-4.2994,1.1602,-1.2738;-3.9338,2.1561,1.0167;-2.1822,1.9478,.824;-3.0465,3.0656,-.2237;2.0007,.5172,3.4058;.6238,-.3508,2.6765;.8422,1.4019,2.3698;4.4377,.9001,.0582;3.65,1.6258,-1.3797;4.809,.2803,-1.5778; 0.8982106 0.3165525 0.2886300 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 NBasis= 386 RedAO= T EigKep= 2.11D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35116441061 -1924.35116441 1 1.920467978837e+03 -7.085109100183e+03 1.977194957298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7125 263.10 0.0106 0.000 64 66 0.20319 65 66 0.66578 -1924.17798283 2 Singlet-A 4.9723 249.35 0.0029 0.000 64 66 0.65208 65 66 -0.22019 3 Singlet-A 5.2719 235.18 0.0078 0.000 63 66 0.23373 65 68 0.43767 65 69 -0.16270 65 70 -0.37475 65 71 -0.14342 65 73 -0.16099 4 Singlet-A 5.2997 233.95 0.0442 0.000 63 66 0.61034 64 66 -0.11142 65 68 -0.18672 65 70 0.12480 5 Singlet-A 5.4427 227.80 0.0116 0.000 62 66 0.67273 63 66 0.12187 6 Singlet-A 5.4817 226.18 0.0458 0.000 65 67 0.61693 65 69 -0.28142 65 71 0.13523 7 Singlet-A 5.6878 217.98 0.0220 0.000 65 68 0.45593 65 70 0.51265 8 Singlet-A 5.7629 215.14 0.0020 0.000 65 67 0.26549 65 68 0.11258 65 69 0.59007 65 70 -0.16580 65 72 -0.12077 65 74 0.11395 9 Singlet-A 5.8779 210.93 0.0157 0.000 65 67 -0.13575 65 68 0.15136 65 71 0.62559 10 Singlet-A 5.9168 209.55 0.0057 0.000 63 67 -0.20673 63 68 -0.17579 63 70 -0.18179 63 72 0.11574 64 67 0.43784 64 68 0.27950 64 69 -0.10756 64 70 0.23120 PT3424.800S 2024-09-24T15:19:45.000 -88.86838 -88.84094 -88.81878 -77.19776 -19.16908 -19.16838 -10.24136 -10.23871 -10.21986 -10.20963 -10.20051 -10.16477 -7.95487 -7.92697 -7.90673 -6.68030 -5.91846 -5.91500 -5.90886 -5.89096 -5.88725 -5.88060 -5.87104 -5.86352 -5.86318 -4.84253 -4.84164 -4.84055 -1.09229 -1.05022 -0.83781 -0.80191 -0.77343 -0.73349 -0.71650 -0.71555 -0.67544 -0.63316 -0.58272 -0.57521 -0.53225 -0.50780 -0.49109 -0.48733 -0.47415 -0.46334 -0.45991 -0.45088 -0.43026 -0.42467 -0.41295 -0.39435 -0.39001 -0.38039 -0.36654 -0.36131 -0.35561 -0.33976 -0.33232 -0.31745 -0.30970 -0.27335 -0.25845 -0.25348 -0.23005 -0.03191 -0.00473 -0.00119 -0.00039 0.00357 0.01405 0.01975 0.02363 0.02602 0.03300 0.03725 0.04149 0.04640 0.05003 0.05088 0.05231 0.06367 0.06564 0.07261 0.07327 0.07610 0.07750 0.08430 0.08926 0.09100 0.09544 0.10487 0.10886 0.10913 0.11100 0.11392 0.12189 0.12497 0.12603 0.13199 0.13810 0.13849 0.14545 0.15042 0.15585 0.15813 0.16353 0.16841 0.16953 0.17611 0.18044 0.18284 0.18805 0.19463 0.19832 0.20277 0.20513 0.21645 0.21672 0.22388 0.22813 0.23719 0.23771 0.24026 0.24916 0.25510 0.27060 0.27387 0.27511 0.28547 0.28931 0.29569 0.29939 0.30842 0.31285 0.31940 0.32825 0.32956 0.33072 0.33443 0.34070 0.35359 0.35398 0.36090 0.36293 0.36889 0.37382 0.38088 0.38615 0.38803 0.41090 0.41374 0.43355 0.43857 0.44555 0.44899 0.45662 0.47228 0.47685 0.50888 0.51760 0.52050 0.53875 0.54379 0.55720 0.56795 0.59305 0.59952 0.60341 0.61554 0.61818 0.63406 0.64324 0.64697 0.65357 0.66144 0.67046 0.67780 0.68097 0.68671 0.69061 0.70337 0.71099 0.72260 0.73360 0.75138 0.75698 0.76713 0.77135 0.79650 0.81179 0.82429 0.83381 0.83849 0.85269 0.86007 0.86588 0.87221 0.87859 0.88871 0.90462 0.91470 0.91989 0.93782 0.95578 0.96077 0.96603 0.97468 0.99245 1.01238 1.03232 1.05284 1.06261 1.06391 1.08848 1.09461 1.11159 1.11815 1.14520 1.15866 1.17530 1.19218 1.21145 1.21977 1.23371 1.25211 1.26775 1.29839 1.34802 1.37018 1.39913 1.42509 1.43162 1.47083 1.47861 1.52258 1.52460 1.53939 1.54826 1.55868 1.56000 1.56377 1.57531 1.58427 1.58900 1.60087 1.60789 1.61690 1.62491 1.63271 1.63864 1.65394 1.65632 1.66406 1.67643 1.68460 1.69322 1.70726 1.71208 1.73071 1.73716 1.74049 1.75518 1.77967 1.78891 1.80793 1.81900 1.82190 1.87069 1.87384 1.88123 1.88885 1.92505 1.94685 1.95428 1.98881 1.99284 2.01263 2.03251 2.04296 2.05318 2.09789 2.10385 2.11667 2.12609 2.13434 2.15956 2.17212 2.17834 2.19552 2.24655 2.29872 2.32486 2.35055 2.41625 2.43061 2.46777 2.47423 2.47591 2.48439 2.49048 2.50001 2.51056 2.51847 2.53679 2.55136 2.55468 2.57419 2.57939 2.59214 2.60111 2.61129 2.63108 2.63667 2.67411 2.68614 2.73135 2.76123 2.76755 2.77348 2.78096 2.79567 2.82648 2.86148 2.87451 2.89368 2.96201 2.98642 3.01121 3.05074 3.08119 3.08878 3.11165 3.12720 3.16971 3.24991 3.29670 3.32305 3.39015 3.71977 3.76327 3.77044 3.77320 3.77505 3.79477 3.79803 3.80867 3.82455 3.98161 4.02320 4.08916 4.16150 4.99943 5.01837 5.05833 5.07884 5.44040 5.48280 7.15680 7.91829 7.93948 7.97697 13.91496 13.94384 13.99184 17.32918 17.35243 17.36227 17.40044 17.43090 17.46761 17.46954 17.48819 17.51129 23.82139 23.82829 23.86842 23.89101 23.89432 23.96394 49.86419 49.88350 163.28203 189.10295 189.11237 189.17148 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.452358 0.224046 0.033363 -0.856242 -0.071167 -0.021346 -0.526460 -0.365858 -0.274648 -0.637407 -0.193133 -0.415751 0.203631 0.214532 0.182051 0.194993 0.182102 0.176070 0.153201 0.149966 0.143175 0.163160 0.168713 0.189778 0.176242 0.184643 0.169987 -0.00000 1.4454 0.8762 1.3446 2.1598 -102.5395 -106.9027 -100.5416 1.0136 1.8303 0.1514 0.7885 -3.5748 2.7864 1.0136 1.8303 0.1514 99.6691 -7.4732 22.7229 -3.8710 40.1558 -21.9857 15.4089 4.0838 1.6435 2.3563 -3612.0900 -1096.4719 -648.6324 -34.3765 -23.5488 11.3279 -1.8182 34.3092 11.7432 -806.1578 -725.8777 -300.7250 -29.9614 1.9574 8.8569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Thiometon CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3511644 RMSD=5.734e-09 PG=C01 [X(C6H15O2P1S3)] 0 -0.7668040569 1.705014163 -0.5868750747 0 3.6019515173 0.7619006808 -0.0638712949 0 -0.424096191 -1.7402824505 -0.2134704367 0 -1.5711708563 -0.1749325028 -0.0266519071 0 -2.1863129612 0.0400271262 1.4634109644 0 -2.9397522478 -0.1474975485 -0.8697681866 0 1.0008438959 1.2751241029 -0.9427814199 0 1.8554384571 1.1757913224 0.3150030586 0 3.470756514 -1.0516339514 -0.3610545449 0 3.2525718006 -1.8819237652 0.900452108 0 -1.3338417971 0.0657073629 2.6214103126 0 -3.935949428 -1.1806609465 -0.6936215318 0 1.3440189848 2.0863716995 -1.5867342864 0 1.0135659514 0.3510232975 -1.5184254313 0 1.4523679947 0.4292221671 0.9996959303 0 1.8793225045 2.1331072086 0.8388636764 0 2.6782779927 -1.2333717852 -1.0897665421 0 4.4181633693 -1.3100163203 -0.8398939503 0 4.0525660487 -1.7137221845 1.6248761635 0 2.297563093 -1.6438740789 1.3726118625 0 3.2302390769 -2.9469933969 0.6472908459 0 -1.9932626926 0.1904127193 3.4782391987 0 -0.6419897321 0.9112172836 2.5640802603 0 -0.7772253199 -0.8705826999 2.7077530223 0 -4.3459807534 -1.1376444678 0.3171381381 0 -3.4995693698 -2.1635271122 -0.8852209809 0 -4.7125459808 -0.9676775758 -1.4251267396 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7668,1.705,-.5869;3.602,.7619,-.0639;-.4241,-1.7403,-.2135;-1.5712,-.1749,-.0267;-2.1863,.04,1.4634;-2.9398,-.1475,-.8698;1.0008,1.2751,-.9428;1.8554,1.1758,.315;3.4708,-1.0516,-.3611;3.2526,-1.8819,.9005;-1.3338,.0657,2.6214;-3.9359,-1.1807,-.6936;1.344,2.0864,-1.5867;1.0136,.351,-1.5184;1.4524,.4292,.9997;1.8793,2.1331,.8389;2.6783,-1.2334,-1.0898;4.4182,-1.31,-.8399;4.0526,-1.7137,1.6249;2.2976,-1.6439,1.3726;3.2302,-2.947,.6473;-1.9933,.1904,3.4782;-.642,.9112,2.5641;-.7772,-.8706,2.7078;-4.346,-1.1376,.3171;-3.4996,-2.1635,-.8852;-4.7125,-.9677,-1.4251; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiometon CONF54 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 635 A 635 917 707 65 65 1263.1259636790 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309640411 0.000000 4.499891 0.000000 3.482377 4.742611 0.000000 2.120155 5.257398 1.949616 0.000000 2.998476 6.029735 3.014439 1.626313 0.000000 2.869413 6.653598 3.048970 1.607673 2.458976 0.000000 1.853660 2.793142 3.413946 3.091475 4.180095 4.190165 0.000000 2.823051 1.834437 3.738857 3.699032 4.352534 5.113573 1.523883 0.000000 5.060338 1.842400 3.958017 5.128495 6.043412 6.493911 3.442772 2.833325 0.000000 5.588707 2.835806 3.844317 5.200176 5.795885 6.669842 4.293570 3.412382 1.525905 0.000000 3.647184 5.661932 3.482210 2.669544 1.438169 3.848731 4.429098 4.089414 5.764348 5.271637 0.000000 4.287423 7.809615 3.588431 2.654904 3.033825 1.445982 5.519501 6.333274 7.415291 7.396464 4.394751 0.000000 2.366585 3.028464 4.433437 4.005707 5.094522 4.884149 1.091131 2.169634 3.984016 5.057276 5.381682 6.272896 0.000000 2.422972 2.997380 2.853654 3.030327 4.384894 4.037079 1.088802 2.179553 3.056917 3.981227 4.767596 5.246338 1.767852 0.000000 3.011574 2.421272 3.114425 3.249643 3.688699 4.808141 2.166251 1.090246 2.849293 2.931208 3.244236 5.873075 3.073679 2.557264 0.000000 3.036113 2.379619 4.627774 4.240527 4.615239 5.598577 2.163820 1.091537 3.756999 4.243829 4.216164 6.866364 2.484403 3.079313 1.763911 0.000000 4.555832 2.426262 3.263369 4.506476 5.639548 5.726237 3.021248 2.907664 1.091821 2.170577 5.617610 6.626290 3.612191 2.337803 2.938184 3.961202 0.000000 6.003192 2.358231 4.901532 6.149951 7.123689 7.449246 4.286212 3.752411 1.092533 2.171287 6.852650 8.356395 4.641507 3.848473 3.899357 4.595546 1.759407 0.000000 6.309194 3.030450 4.839497 6.059854 6.482694 7.587412 4.983882 3.859071 2.172737 1.092279 5.759587 8.335224 5.664926 4.835188 3.426965 4.487639 3.080372 2.524229 0.000000 4.944187 3.090739 3.151568 4.368390 4.790502 5.890406 3.945007 3.043768 2.175484 1.091625 4.203483 6.583355 4.856100 3.739834 2.269614 3.837369 2.525225 3.082789 1.774416 0.000000 6.256252 3.794709 3.943504 5.584985 6.239181 6.943158 5.032376 4.358652 2.160323 1.094972 5.814151 7.501482 5.820950 4.525581 3.831951 5.260142 2.501705 2.510493 1.775627 1.759004 0.000000 4.508145 6.646771 4.451807 3.549070 2.029635 4.462644 5.448550 5.078340 6.792523 6.201479 1.088367 4.801906 6.355003 5.833821 4.251185 5.073192 6.687087 7.874258 6.603993 5.119518 6.718821 0.000000 3.251801 4.993943 3.846130 2.958884 2.086955 4.265197 3.889654 3.371275 5.415153 5.073155 1.093999 5.083183 4.749156 4.440893 2.658186 3.290350 5.382754 6.490460 5.459969 4.072967 5.792584 1.783588 0.000000 4.181911 5.433608 3.068326 2.931083 2.088810 4.242409 4.592602 4.104122 5.243635 4.530829 1.092665 4.652208 5.629021 4.749720 3.094841 4.424042 5.147162 6.306422 5.020995 3.440190 4.961528 1.788325 1.792691 0.000000 4.659233 8.180652 4.003236 2.957123 2.713856 2.089645 5.999782 6.618881 7.846574 7.657167 3.978782 1.091609 6.811395 5.857488 6.044982 7.051554 7.164409 8.841870 8.519251 6.745885 7.796272 4.158314 4.792299 4.303763 0.000000 4.745801 7.724270 3.176306 2.900064 3.477983 2.092369 5.664041 6.423994 7.077888 6.989946 4.685758 1.092320 6.481829 5.205027 5.898893 7.096902 6.250826 7.963732 7.971051 6.242963 6.946419 5.181677 5.433000 4.689597 1.792907 0.000000 4.838887 8.600891 4.522812 3.528798 3.967489 2.030743 6.156756 7.124671 8.252620 8.347890 5.371963 1.087917 6.784933 5.876737 6.770322 7.628450 7.403198 9.155848 9.310547 7.578008 8.443959 5.725266 6.001120 5.707615 1.788504 1.786859 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7347,-1.9184,-.1703;-3.5883,-.6827,.0142;.5529,1.5213,-.6825;1.623,.0048,-.0858;2.216,.1458,1.422;2.9951,-.2946,-.8683;-1.0078,-1.5149,-.657;-1.8663,-1.0641,.5186;-3.369,.9896,-.7272;-3.1213,2.1008,.2888;1.3545,.4506,2.5326;4.0378,.7048,-.9386;-1.3842,-2.4465,-1.0826;-.9724,-.7663,-1.4468;-1.4334,-.1874,1.0011;-1.9395,-1.8563,1.266;-2.5633,.9466,-1.4627;-4.2994,1.1602,-1.2738;-3.9338,2.1561,1.0167;-2.1822,1.9478,.824;-3.0465,3.0656,-.2237;2.0007,.5172,3.4058;.6238,-.3508,2.6765;.8422,1.4019,2.3698;4.4377,.9001,.0582;3.65,1.6258,-1.3797;4.809,.2803,-1.5778; 0.8982106 0.3165525 0.2886300 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 NBasis= 635 RedAO= T EigKep= 1.24D-05 NBF= 635 NBsUse= 635 1.00D-06 EigRej= -1.00D+00 NBFU= 635 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= 703 700 700 703 703 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35500158999 -1924.42227176889 -0.067270178905 -1924.41714694692 0.005124821975 -1924.42498204000 -0.007835093083 -1924.42514469274 -0.000162652742 -1924.42516171432 -0.000017021574 -1924.42516262283 -0.000000908508 -1924.42516267823 -0.000000055399 -1924.42516268968 -0.000000011455 -1924.42516269026 -0.000000000574 -1924.42516269026 -0.000000000006 -1924.42516269 11 1.920215470237e+03 -7.085540670141e+03 1.977805037576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323608734 LenY= 11323108178 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. Fock matrices will be formed incrementally for 20 cycles. PT3081.500S 2024-09-24T15:26:13.000 -88.86546 -88.83958 -88.81478 -77.18438 -19.16716 -19.16687 -10.23725 -10.23585 -10.21623 -10.20616 -10.19797 -10.16287 -7.95106 -7.92455 -7.90219 -6.66312 -5.91413 -5.91121 -5.90602 -5.88823 -5.88488 -5.87895 -5.86554 -5.85958 -5.85930 -4.82569 -4.82497 -4.82358 -1.08461 -1.04422 -0.83320 -0.79678 -0.76750 -0.72937 -0.71182 -0.70928 -0.67207 -0.62999 -0.57998 -0.57139 -0.52749 -0.50391 -0.48861 -0.48443 -0.47194 -0.46149 -0.45768 -0.44752 -0.42740 -0.42193 -0.41006 -0.39195 -0.38773 -0.37827 -0.36445 -0.35968 -0.35393 -0.33747 -0.33122 -0.31498 -0.30837 -0.27175 -0.25651 -0.25222 -0.22929 -0.03086 -0.00395 -0.00193 -0.00081 0.00287 0.01266 0.01869 0.02198 0.02370 0.03206 0.03671 0.03900 0.04489 0.04802 0.04896 0.05004 0.06142 0.06363 0.07083 0.07192 0.07442 0.07538 0.08145 0.08706 0.08828 0.09340 0.10214 0.10542 0.10738 0.10759 0.11000 0.11881 0.12042 0.12299 0.12842 0.13309 0.13610 0.13994 0.14662 0.14904 0.15227 0.15815 0.16097 0.16260 0.17044 0.17451 0.17703 0.18050 0.18851 0.19014 0.19392 0.19623 0.20436 0.20687 0.21035 0.21697 0.22253 0.22860 0.22932 0.23304 0.23641 0.24202 0.24361 0.25124 0.25721 0.25993 0.26407 0.27078 0.27255 0.28032 0.28542 0.28815 0.29157 0.29475 0.29774 0.30351 0.30980 0.31475 0.31695 0.31753 0.32359 0.32487 0.32774 0.33772 0.34045 0.34207 0.34597 0.34859 0.36075 0.36326 0.36924 0.37275 0.37653 0.38250 0.39111 0.39550 0.39776 0.40206 0.41445 0.42123 0.43146 0.43542 0.43757 0.44083 0.45242 0.46258 0.46939 0.47148 0.48122 0.48488 0.49977 0.50152 0.50782 0.50989 0.52519 0.52710 0.53291 0.53800 0.54017 0.54588 0.55250 0.56611 0.57008 0.58068 0.58307 0.58896 0.59342 0.60741 0.61182 0.61714 0.61920 0.62679 0.63037 0.64003 0.65026 0.65332 0.65795 0.66365 0.66502 0.67589 0.68536 0.68988 0.69697 0.70190 0.70580 0.71084 0.72762 0.73080 0.73275 0.73865 0.74521 0.76159 0.76582 0.77942 0.78564 0.79407 0.79645 0.81632 0.82120 0.83518 0.83760 0.83971 0.84546 0.85657 0.87203 0.88494 0.88634 0.90670 0.91828 0.92124 0.93129 0.93315 0.94030 0.94996 0.95740 0.97124 0.97462 0.97834 0.99237 0.99638 1.00242 1.01476 1.01723 1.02412 1.03071 1.03830 1.04808 1.05285 1.05599 1.06436 1.06999 1.07761 1.08410 1.08797 1.09556 1.10324 1.10710 1.11297 1.12245 1.12880 1.13032 1.13585 1.13761 1.14072 1.14720 1.15314 1.16415 1.16530 1.17223 1.17835 1.18327 1.18867 1.19657 1.20545 1.21266 1.21474 1.22190 1.23036 1.24079 1.25125 1.25809 1.26540 1.26953 1.28360 1.28844 1.29894 1.30186 1.31109 1.32059 1.33454 1.34018 1.34714 1.35058 1.36089 1.37041 1.37632 1.38472 1.39449 1.39895 1.40169 1.41245 1.41346 1.41990 1.42709 1.43330 1.44063 1.45581 1.46064 1.46937 1.47572 1.48571 1.49540 1.50594 1.51616 1.52264 1.52525 1.55033 1.55861 1.59139 1.61053 1.63370 1.64974 1.65666 1.68840 1.69400 1.70434 1.72768 1.73463 1.74980 1.76890 1.77791 1.78513 1.79337 1.80675 1.81603 1.82060 1.83313 1.84951 1.85473 1.87613 1.87953 1.88851 1.90227 1.90899 1.91381 1.92370 1.93448 1.94194 1.94627 1.95932 1.97499 1.97815 1.99231 1.99912 2.00382 2.01878 2.03175 2.03539 2.05179 2.06944 2.07943 2.09498 2.10003 2.11312 2.12166 2.12952 2.14937 2.17074 2.17746 2.18626 2.19246 2.20525 2.21671 2.24023 2.25810 2.26906 2.27322 2.29405 2.30178 2.30623 2.33135 2.34485 2.35456 2.38388 2.39536 2.42535 2.46265 2.46445 2.49327 2.50812 2.51093 2.57464 2.66401 2.69257 2.69896 2.71330 2.72651 2.77308 2.77808 2.79074 2.79774 2.81948 2.83558 2.88053 2.89921 2.91523 2.91952 2.93613 2.94568 2.95397 2.96251 2.97549 2.99959 3.00917 3.03369 3.03898 3.04928 3.05854 3.07555 3.09927 3.10712 3.11200 3.14115 3.16611 3.17998 3.18926 3.21187 3.21889 3.25632 3.27616 3.28333 3.29499 3.30112 3.30844 3.31649 3.32653 3.33187 3.33702 3.35737 3.37190 3.38233 3.39945 3.41956 3.42965 3.47874 3.50437 3.52624 3.54470 3.55044 3.55808 3.57199 3.58125 3.61520 3.61858 3.62261 3.66596 3.67736 3.74904 3.77248 3.77763 3.78511 3.79930 3.83059 3.84805 3.85210 3.86298 3.89181 3.89588 3.95253 4.07453 4.08299 4.11157 4.11848 4.14491 4.15625 4.17948 4.22410 4.23364 4.25433 4.26675 4.27028 4.28517 4.30683 4.31578 4.31708 4.33472 4.36365 4.37326 4.38295 4.39110 4.39498 4.41589 4.43060 4.44265 4.44931 4.46012 4.46466 4.47666 4.48445 4.48861 4.51039 4.52487 4.55127 4.57201 4.61238 4.63211 4.64470 4.65806 4.67456 4.67787 4.71044 4.72437 4.74684 4.76528 4.78004 4.80775 4.83943 4.84364 4.87765 4.88968 4.90375 4.95494 4.97092 5.01138 5.03688 5.06835 5.09347 5.11907 5.20293 5.20962 5.24121 5.26893 5.27448 5.29667 5.32460 5.35750 5.38545 5.41007 5.44658 5.48517 5.50372 5.51464 5.53436 5.56185 5.61203 5.62824 5.63266 5.67992 5.72197 5.74080 5.76389 5.77674 5.78077 5.79989 5.80542 5.81531 5.82087 5.92441 5.94990 6.26374 6.36234 6.43827 7.14260 7.15236 7.16130 7.19556 7.25315 7.26121 7.26516 7.30371 7.32263 7.33542 7.37147 7.37383 7.53543 7.62114 7.64248 7.68251 7.79807 7.81969 7.84052 7.88579 7.90931 7.92623 7.94251 8.01930 8.04605 8.09110 8.09815 8.11473 8.14815 8.16967 8.18609 8.20349 8.26740 8.42853 14.19714 14.24076 14.29317 14.36990 14.38726 14.39476 14.41570 14.46015 14.48503 14.68740 14.74615 14.87656 14.91219 17.45236 17.51181 17.52512 17.57617 17.71332 17.81285 17.90167 17.90916 17.93960 24.08006 24.15943 24.25347 24.26650 24.40532 24.43796 50.12934 50.13905 164.03475 189.31535 189.34813 189.37920 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.352157 -0.349530 -0.599720 0.824727 -0.517412 -0.411288 -0.179558 -0.117043 -0.239492 -0.392004 -0.100390 -0.120312 0.170086 0.207174 0.204771 0.168531 0.174331 0.161024 0.153667 0.174073 0.144177 0.146291 0.172368 0.181179 0.168041 0.174859 0.153604 -0.00000 1.5536 0.7228 1.2591 2.1264 -101.6240 -105.9609 -100.0550 0.4824 1.8062 0.1623 0.9227 -3.4143 2.4916 0.4824 1.8062 0.1623 99.8427 -7.9562 21.0349 -2.7140 37.4288 -20.9069 16.1669 3.5449 1.4475 2.7275 -3605.6345 -1093.1169 -650.8230 -39.0114 -20.8641 9.6995 -1.7600 32.7007 10.8333 -803.3900 -721.9766 -299.8357 -27.6003 1.7546 7.8302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Single Point Thiometon CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.4251627 RMSD=4.675e-09 Dipole=-0.607566,-0.1792227,0.5464417 Quadrupole=0.7001999,-2.311052,1.6108521,0.1442752,-1.4411784,0.8992283 PG=C01 [X(C6H15O2P1S3)] 0 -0.7668040569 1.705014163 -0.5868750747 0 3.6019515173 0.7619006808 -0.0638712949 0 -0.424096191 -1.7402824505 -0.2134704367 0 -1.5711708563 -0.1749325028 -0.0266519071 0 -2.1863129612 0.0400271262 1.4634109644 0 -2.9397522478 -0.1474975485 -0.8697681866 0 1.0008438959 1.2751241029 -0.9427814199 0 1.8554384571 1.1757913224 0.3150030586 0 3.470756514 -1.0516339514 -0.3610545449 0 3.2525718006 -1.8819237652 0.900452108 0 -1.3338417971 0.0657073629 2.6214103126 0 -3.935949428 -1.1806609465 -0.6936215318 0 1.3440189848 2.0863716995 -1.5867342864 0 1.0135659514 0.3510232975 -1.5184254313 0 1.4523679947 0.4292221671 0.9996959303 0 1.8793225045 2.1331072086 0.8388636764 0 2.6782779927 -1.2333717852 -1.0897665421 0 4.4181633693 -1.3100163203 -0.8398939503 0 4.0525660487 -1.7137221845 1.6248761635 0 2.297563093 -1.6438740789 1.3726118625 0 3.2302390769 -2.9469933969 0.6472908459 0 -1.9932626926 0.1904127193 3.4782391987 0 -0.6419897321 0.9112172836 2.5640802603 0 -0.7772253199 -0.8705826999 2.7077530223 0 -4.3459807534 -1.1376444678 0.3171381381 0 -3.4995693698 -2.1635271122 -0.8852209809 0 -4.7125459808 -0.9676775758 -1.4251267396