Gaussian 16 GINC-DEPAZ17 APULGAR Optimization edifenphos CONF226 gas EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 81 81 532 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C14H15O2PS2)] C1[X(C14H15O2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 295.2523609999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3247,.8726,-1.1308;-.9381,-2.113,-.9515;-.804,-.3388,.1464;-2.3051,.2011,.0013;-.2886,-.461,1.5252;.3866,2.3177,-.0958;.7131,-2.7073,-.656;-3.1074,.4515,1.1678;-.3781,3.4262,-.4389;1.6575,-2.6255,-1.6715;1.2059,2.3475,1.0268;1.0404,-3.2827,.5657;-2.8341,1.8176,1.7533;-.3171,4.5713,.3408;2.9335,-3.1266,-1.4642;1.2509,3.4917,1.8078;2.3197,-3.7759,.7666;.4937,4.6035,1.466;3.2652,-3.7006,-.246;-4.1376,.3735,.8208;-2.9463,-.3279,1.915;-1.0173,3.3877,-1.3108;1.395,-2.1667,-2.6153;1.7938,1.4792,1.2881;.3014,-3.3349,1.3524;-2.9937,2.6052,1.0178;-3.5105,1.9962,2.5901;-1.813,1.8952,2.1254;-.9086,5.4362,.0715;3.6698,-3.0615,-2.2541;1.883,3.5148,2.6855;2.5782,-4.2186,1.7191;.5367,5.4957,2.0766;4.2625,-4.0878,-.0844; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595545/Gau-21539.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595545/" chk=/home/apulgar/almacen/pesticidas/F2-F4/edifenphos/gaussian/gas/CONF226/opt- #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 edifenphos CONF226 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 28 29 30 31 32 33 34 32 32 31 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 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 -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 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 6 3 7 4 5 8 9 11 10 12 13 20 21 14 22 15 23 16 24 17 25 26 27 28 18 29 19 30 18 31 19 32 33 34 2.0911 1.7786 2.0907 1.7797 1.6018 1.477 1.4377 1.3897 1.3901 1.3891 1.3896 1.5113 1.0898 1.0916 1.3867 1.0818 1.3864 1.0817 1.3861 1.0807 1.3857 1.0806 1.0893 1.0907 1.0895 1.3872 1.0819 1.3869 1.0818 1.3879 1.0819 1.3875 1.0818 1.082 1.0819 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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 9 2 2 10 4 4 4 13 13 20 6 6 14 7 7 15 6 6 16 7 7 17 8 8 8 26 26 27 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 2 4 5 4 5 5 8 9 11 11 10 12 12 13 20 21 20 21 21 14 22 22 15 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 97.7017 97.8561 101.855 104.7878 115.4539 100.2704 116.2562 116.0695 120.541 119.0281 120.5247 120.4372 119.3221 120.1856 120.4653 111.768 104.872 110.4031 111.0374 110.7015 107.8451 119.7112 119.7207 120.5681 119.6738 119.8575 120.4677 119.4636 119.9088 120.6254 119.4889 119.933 120.5761 111.4373 109.4556 111.4786 107.9874 108.4431 107.9116 120.0656 119.7412 120.1921 120.0704 119.7049 120.2234 120.3178 119.5842 120.0978 120.2704 119.5983 120.1311 120.0002 120.0104 119.9894 120.0302 119.9855 119.9841 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|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 6 3 3 7 7 7 3 3 1 2 5 3 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 4 4 4 20 20 20 21 21 21 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 6 6 3 3 3 7 7 4 4 4 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 4 5 9 11 1 4 5 10 12 8 8 8 13 20 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 26 27 28 26 27 28 26 27 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 -179.3254 76.5616 -52.417 -106.8297 74.3137 76.0331 -176.3238 -50.3526 -104.9878 76.8942 -132.8344 121.872 -4.2254 83.6557 -155.9479 -40.0311 -178.5247 1.597 0.333 -179.5454 179.1289 -1.4133 0.2884 179.7462 -177.8695 2.4918 0.2431 -179.3955 178.1332 -2.3833 0.0368 179.5204 56.6148 175.9917 -64.6999 -60.109 59.268 178.5763 -179.8668 -60.4899 58.8185 -0.6681 179.7101 179.2092 -0.4125 -0.31 -179.8855 179.3263 -0.2491 -0.5776 179.6115 179.9685 0.1576 -0.2509 179.6194 -179.731 0.1392 0.3821 -179.686 -179.9979 -0.066 0.0981 -179.7646 179.6713 -0.1913 0.2453 -179.6866 -179.9447 0.1233 0.1845 -179.9528 -179.6851 0.1776 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|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 551 A 532 A 846 551 1879.4585135246 34 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= 532 RedAO= T EigKep= 1.81D-06 NBF= 532 NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 Berny optimization. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00344 0.00492 0.00671 0.00904 0.01420 0.01779 0.02023 0.02080 0.02203 0.02237 0.02248 0.02251 0.02253 0.02255 0.02258 0.02260 0.02262 0.02263 0.02263 0.02265 0.02268 0.02279 0.02289 0.02317 0.05533 0.05651 0.05716 0.05873 0.11307 0.11541 0.13551 0.13825 0.14317 0.15568 0.15712 0.15981 0.15998 0.15999 0.16000 0.16000 0.16001 0.16009 0.16014 0.16028 0.16068 0.16201 0.16397 0.18670 0.20705 0.21540 0.21991 0.22009 0.22039 0.22127 0.22446 0.23544 0.23896 0.24757 0.25240 0.26069 0.26810 0.27818 0.29338 0.31577 0.32753 0.34614 0.34807 0.34887 0.35013 0.35218 0.35759 0.35762 0.35767 0.35773 0.35778 0.35788 0.35827 0.35854 0.35932 0.36151 0.40726 0.43236 0.43288 0.43520 0.43577 0.47535 0.47588 0.47690 0.47777 0.47847 0.47989 0.48378 0.49783 0.52305 0.83371 -9.28695467e-10 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4.03481 3.40583 4.01635 3.41028 3.04493 2.81134 2.76137 2.64050 2.64222 2.63979 2.64143 2.86498 2.06076 2.06288 2.63324 2.04691 2.63312 2.04704 2.63207 2.04452 2.63159 2.04472 2.06293 2.06776 2.06262 2.63423 2.04870 2.63392 2.04854 2.63645 2.04857 2.63572 2.04858 2.04861 2.04860 1.70838 1.72461 1.81036 1.84522 1.99850 1.75308 2.02790 2.00027 2.11976 2.06996 2.11183 2.10130 2.06906 2.11090 2.10251 1.93138 1.81999 1.90315 1.95288 1.94449 1.90751 2.08932 2.08981 2.10400 2.08856 2.09203 2.10256 2.08438 2.09043 2.10787 2.08365 2.09281 2.10633 1.93268 1.91146 1.93648 1.89609 1.89398 1.89222 2.09677 2.08816 2.09819 2.09667 2.08784 2.09863 2.10136 2.08506 2.09675 2.10150 2.08482 2.09686 2.09305 2.09513 2.09500 2.09335 2.09485 2.09498 3.09779 1.26125 -0.95772 -1.98799 1.16847 1.24670 -3.13079 -0.96257 -2.03536 1.14662 -2.20431 2.20071 0.01360 1.60511 -2.57542 -0.53954 -3.12176 0.03081 0.00507 -3.12555 3.13789 -0.03779 0.01143 3.11892 -3.09874 0.05234 0.00267 -3.12943 3.11100 -0.06073 0.01056 3.12201 0.97620 3.06684 -1.12812 -1.04527 1.04537 3.13359 3.09665 -1.09589 0.99233 -0.01547 3.13916 3.11506 -0.01349 -0.01039 3.14105 3.12166 -0.01009 -0.01765 3.12755 -3.12480 0.02040 -0.01618 3.12916 -3.12740 0.01794 0.00932 -3.13079 3.13781 -0.00230 0.00483 -3.13431 3.13652 -0.00262 0.00737 -3.13570 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0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00004 0.00004 -0.00007 -0.00007 0.00000 0.00000 -0.00001 -0.00006 -0.00005 0.00004 0.00004 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 4.03480 3.40584 4.01633 3.41028 3.04495 2.81135 2.76134 2.64050 2.64222 2.63979 2.64143 2.86499 2.06076 2.06288 2.63324 2.04691 2.63312 2.04704 2.63207 2.04452 2.63159 2.04472 2.06293 2.06776 2.06262 2.63423 2.04870 2.63392 2.04854 2.63645 2.04857 2.63572 2.04858 2.04861 2.04860 1.70839 1.72463 1.81037 1.84522 1.99850 1.75306 2.02791 2.00026 2.11978 2.06994 2.11184 2.10131 2.06905 2.11090 2.10252 1.93138 1.81999 1.90316 1.95287 1.94449 1.90751 2.08932 2.08981 2.10400 2.08856 2.09203 2.10256 2.08437 2.09043 2.10787 2.08365 2.09281 2.10633 1.93267 1.91146 1.93646 1.89610 1.89398 1.89223 2.09677 2.08816 2.09819 2.09668 2.08784 2.09863 2.10137 2.08506 2.09675 2.10150 2.08481 2.09686 2.09305 2.09513 2.09500 2.09335 2.09485 2.09499 3.09781 1.26129 -0.95768 -1.98806 1.16840 1.24670 -3.13079 -0.96258 -2.03542 1.14657 -2.20427 2.20075 0.01364 1.60513 -2.57541 -0.53953 -3.12175 0.03082 0.00508 -3.12555 3.13789 -0.03781 0.01142 3.11891 -3.09873 0.05235 0.00268 -3.12943 3.11098 -0.06075 0.01055 3.12201 0.97622 3.06687 -1.12809 -1.04525 1.04540 3.13362 3.09668 -1.09586 0.99237 -0.01547 3.13916 3.11506 -0.01350 -0.01039 3.14104 3.12166 -0.01009 -0.01765 3.12755 -3.12479 0.02041 -0.01618 3.12916 -3.12740 0.01795 0.00932 -3.13079 3.13780 -0.00231 0.00483 -3.13431 3.13651 -0.00262 0.00738 -3.13570 -3.13785 0.00225 0.00858 -3.13546 -3.13679 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000267 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.566742e-10 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 6 3 7 4 5 8 9 11 10 12 13 20 21 14 22 15 23 16 24 17 25 26 27 28 18 29 19 30 18 31 19 32 33 34 2.1351 1.8023 2.1254 1.8046 1.6113 1.4877 1.4613 1.3973 1.3982 1.3969 1.3978 1.5161 1.0905 1.0916 1.3934 1.0832 1.3934 1.0832 1.3928 1.0819 1.3926 1.082 1.0917 1.0942 1.0915 1.394 1.0841 1.3938 1.084 1.3951 1.0841 1.3948 1.0841 1.0841 1.0841 -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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 9 2 2 10 4 4 4 13 13 20 6 6 14 7 7 15 6 6 16 7 7 17 8 8 8 26 26 27 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 2 4 5 4 5 5 8 9 11 11 10 12 12 13 20 21 20 21 21 14 22 22 15 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 97.8832 98.8131 103.7261 105.7231 114.5059 100.4442 116.1903 114.6068 121.4533 118.5998 120.9988 120.3959 118.5482 120.9459 120.4651 110.6597 104.2779 109.0422 111.8919 111.411 109.2923 119.7093 119.7372 120.5505 119.6659 119.8642 120.4676 119.4261 119.7726 120.772 119.3843 119.9091 120.6838 110.7343 109.5185 110.9519 108.638 108.517 108.4165 120.1358 119.6427 120.2173 120.1306 119.6244 120.2426 120.3992 119.4654 120.135 120.4071 119.4512 120.1414 119.9232 120.042 120.0347 119.94 120.0262 120.0337 -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|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 3 3 7 7 7 3 3 1 2 5 3 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 4 4 4 20 20 20 21 21 21 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 6 6 3 3 3 7 7 4 4 4 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 4 5 9 11 1 4 5 10 12 8 8 8 13 20 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 26 27 28 26 27 28 26 27 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 177.4902 72.2643 -54.8732 -113.9033 66.9482 71.4304 -179.381 -55.1514 -116.6173 65.6964 -126.2976 126.0916 0.779 91.966 -147.5604 -30.9136 -178.8634 1.765 0.2904 -179.0811 179.788 -2.1654 0.6547 178.7012 -177.5448 2.9988 0.153 -179.3034 178.2471 -3.4798 0.605 178.8782 55.9323 175.7172 -64.6364 -59.8896 59.8953 179.5417 177.425 -62.7901 56.8563 -0.8863 179.8605 178.48 -0.7732 -0.5953 179.9687 178.8578 -0.5782 -1.0114 179.1955 -179.0379 1.169 -0.9273 179.2876 -179.1867 1.0281 0.5341 -179.3809 179.783 -0.1321 0.2767 -179.5828 179.7092 -0.1503 0.4225 -179.6625 -179.7858 0.1293 0.4916 -179.6489 -179.7247 -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|-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 -0.0379404550 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3247,.8726,-1.1308;-.9381,-2.113,-.9515;-.804,-.3388,.1465;-2.3051,.2011,.0013;-.2886,-.461,1.5252;.3866,2.3177,-.0958;.7131,-2.7073,-.656;-3.1074,.4515,1.1678;-.3781,3.4262,-.4389;1.6575,-2.6255,-1.6715;1.2059,2.3475,1.0268;1.0404,-3.2827,.5657;-2.8341,1.8176,1.7533;-.3171,4.5713,.3408;2.9335,-3.1266,-1.4642;1.2509,3.4917,1.8078;2.3197,-3.7759,.7666;.4937,4.6035,1.466;3.2652,-3.7006,-.246;-4.1375,.3736,.8208;-2.9463,-.3279,1.915;-1.0173,3.3877,-1.3108;1.395,-2.1667,-2.6153;1.7938,1.4792,1.2881;.3014,-3.3349,1.3524;-2.9936,2.6052,1.0178;-3.5105,1.9962,2.5901;-1.813,1.8952,2.1254;-.9086,5.4362,.0715;3.6698,-3.0615,-2.2541;1.883,3.5148,2.6855;2.5782,-4.2186,1.7191;.5367,5.4957,2.0766;4.2625,-4.0878,-.0844; 0.000000 3.246575 0.000000 2.091118 2.090732 0.000000 2.940851 2.851541 1.601843 0.000000 3.034627 3.047078 1.476961 2.612799 0.000000 1.778615 4.702955 2.921152 3.425645 3.287047 0.000000 3.632079 1.779665 2.924984 4.242717 3.287396 5.066668 0.000000 4.152162 3.971623 2.640750 1.437731 2.984308 4.157861 5.282152 0.000000 2.737416 5.590929 3.833946 3.782705 4.356145 1.389687 6.233588 4.345103 0.000000 3.782230 2.741957 3.820068 5.146863 4.323322 5.341634 1.389150 6.343037 6.502732 0.000000 2.758178 5.329781 3.468589 4.241044 3.220228 1.390128 5.350339 4.713804 2.412675 5.675891 0.000000 4.545023 2.754069 3.499197 4.862912 3.263273 5.677131 1.389559 5.613508 6.930438 2.412053 5.651528 0.000000 4.380541 5.134224 3.369489 2.441823 3.423996 3.747288 6.234007 1.511252 3.664065 7.186453 4.138881 6.514283 0.000000 4.032119 6.836294 4.937990 4.813166 5.169866 2.400932 7.418421 5.044093 1.386720 7.729289 2.781228 7.973638 3.989127 0.000000 4.786500 4.034791 4.933037 6.376846 5.140405 6.164380 2.399763 7.498195 7.413280 1.386431 6.257469 2.780060 8.250023 8.548793 0.000000 4.043941 6.619525 4.653556 5.170806 4.251370 2.397729 6.692363 5.352366 2.775917 7.049207 1.386063 6.890601 4.415064 2.403340 7.572300 0.000000 5.402638 4.041087 4.685671 6.147401 4.285684 6.450747 2.397211 6.890955 7.784659 2.776000 6.229307 1.385674 7.669587 8.764071 2.403068 7.419206 0.000000 4.548846 7.280491 5.277473 5.418518 5.124955 2.770504 7.615742 5.504226 2.403076 7.965997 2.406193 7.956295 4.349471 1.387197 8.619394 1.387938 8.604544 0.000000 5.508523 4.548249 5.292860 6.805368 5.124623 6.672989 2.769110 7.736250 8.006362 2.402669 6.514632 2.404864 8.464625 9.033335 1.386950 7.746290 1.387453 8.920250 0.000000 4.895833 4.422677 3.474871 2.014693 4.000867 5.008769 5.933112 1.089786 5.003906 6.984864 5.700150 6.343871 2.157300 5.696260 8.214114 6.303383 7.675717 6.305338 8.516920 0.000000 4.627919 3.928913 2.778034 2.086403 2.689427 4.706457 5.065921 1.091644 5.121512 6.271949 5.018729 5.142539 2.154517 5.778646 7.336487 5.676034 6.398312 6.029421 7.391111 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6.426504 5.672239 6.404316 7.945578 6.236200 7.638475 3.868546 8.940808 8.940847 3.397413 7.518530 3.399820 9.724895 9.984521 2.151768 8.742186 2.152705 9.899148 1.084074 9.656170 8.570938 9.241236 4.295651 6.633578 4.297624 10.189279 10.575829 9.199227 10.982466 2.482268 8.901864 2.481697 10.844934 0.000000 C14H15O2PS2 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-.7064,-1.2408;-1.9199,1.6578,-.6936;-.0695,.9273,.0544;.916,2.1241,-.3848;-.0325,.5949,1.504;1.9874,-1.1446,-.528;-2.9867,.3019,-.1642;1.7779,2.7968,.5847;3.1368,-.9694,-1.303;-3.6337,-.4589,-1.1408;2.0794,-1.6661,.7661;-3.203,.0453,1.1927;3.1382,2.1302,.6442;4.3805,-1.323,-.7835;-4.5028,-1.4783,-.7573;3.3296,-1.9977,1.2829;-4.0614,-.9862,1.5647;4.4795,-1.8318,.5105;-4.7154,-1.745,.5941;1.8433,3.8225,.2201;1.2884,2.7914,1.5604;3.0549,-.5506,-2.2985;-3.4503,-.2591,-2.1895;1.1854,-1.7778,1.3651;-2.6832,.6282,1.9416;3.598,2.1012,-.3455;3.7921,2.6931,1.3172;3.056,1.1081,1.0183;5.2714,-1.1888,-1.3866;-5.0049,-2.068,-1.5158;3.4029,-2.3898,2.2909;-4.2209,-1.1938,2.6167;5.449,-2.0969,.9168;-5.3868,-2.5429,.8905; 0.5302607 0.1864256 0.1634539 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= 545 545 545 545 545 MxSgAt= 34 MxSgA2= 34. 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= 532 RedAO= T EigKep= 1.94D-06 NBF= 532 NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 5.65497539e-01 -2.12167608e-01 1.67632943e-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 28 29 30 31 32 33 34 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005756248 0.000086461 -0.011250100 -0.010394255 -0.006741663 -0.006120580 0.001378606 -0.002808429 -0.004923909 -0.001862498 0.001516837 -0.003355349 0.001514508 0.000454739 0.010934447 0.000727141 0.001589639 0.000510684 0.001085766 -0.001249829 0.000198161 -0.009559567 0.000878090 0.007583845 -0.003208658 0.001556031 -0.004314015 -0.000015439 0.001493303 -0.005440797 0.004184579 -0.002740145 0.002284150 -0.002604017 -0.002112769 0.004407775 0.000663679 0.003646214 0.001866939 -0.002757735 0.003932872 -0.001275588 0.003408925 0.000591503 -0.003755639 0.002803757 -0.000191229 0.004339158 0.001246941 -0.001688009 0.004833128 -0.000024204 0.004484113 0.002982852 0.005162342 -0.001887279 0.000753364 -0.000736006 -0.000088715 -0.001388233 0.002001018 -0.001291493 -0.000273436 -0.000718112 -0.000166104 -0.000802688 -0.000302849 0.000449952 -0.000880443 -0.000107649 -0.001261248 0.000390121 -0.000682918 0.000508048 0.000818813 -0.000006981 0.000474602 -0.002067357 -0.001648913 0.000006250 0.001959648 0.001749794 -0.000670831 -0.000196804 -0.000940705 0.001242077 -0.000413631 0.001062100 0.000052114 -0.001233705 0.000945494 -0.000034555 0.001286436 0.000334025 -0.000706377 0.001441495 0.000053423 0.001314767 0.000887675 0.001492161 -0.000638941 0.000213581 0.011250100 0.003177460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1831.06764642197 -1831.06764729238 -0.000000870417 -1831.06764727021 0.000000022179 -1831.06764731105 -0.000000040844 -1831.06764731176 -0.000000000713 -1831.06764731202 -0.000000000253 -1831.06764731204 -0.000000000022 -1831.06764731221 -0.000000000176 -1831.06764731206 0.000000000154 -1831.06764731206 -0.000000000002 -1831.06764731 10 1.826447167943e+03 -8.037053999250e+03 2.521162877725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246106339 LenY= 4245802187 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) PT100414.700S 2022-12-14T18:50:14.000 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 28 29 30 31 32 33 34 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.066946 0.037153 -0.537580 0.063153 -0.125598 1.687093 1.295412 -0.241772 -0.630396 -0.600052 -0.746786 -0.408857 -0.429608 -0.330275 -0.333904 -0.379242 -0.226669 -0.168698 -0.195712 0.161508 0.177264 0.149118 0.145213 0.167705 0.157302 0.154741 0.140972 0.179326 0.127547 0.127634 0.131566 0.128295 0.128451 0.128749 -0.00000 -88.86663 -88.86278 -77.17667 -19.15921 -19.09517 -10.23832 -10.22040 -10.21958 -10.19200 -10.18998 -10.18996 -10.18933 -10.18872 -10.18812 -10.18703 -10.18671 -10.18645 -10.18545 -10.16772 -7.95329 -7.94942 -6.66076 -5.91672 -5.91367 -5.91301 -5.90982 -5.90719 -5.90314 -4.82279 -4.82212 -4.82098 -1.06763 -0.98204 -0.87850 -0.87635 -0.80665 -0.79389 -0.77332 -0.76374 -0.76129 -0.72873 -0.70961 -0.65360 -0.62291 -0.62087 -0.60840 -0.60070 -0.56390 -0.52955 -0.52500 -0.49773 -0.48591 -0.47350 -0.47067 -0.46629 -0.46291 -0.45225 -0.43862 -0.43623 -0.43068 -0.42462 -0.41193 -0.40699 -0.39977 -0.38461 -0.37608 -0.37239 -0.36352 -0.36147 -0.35167 -0.34842 -0.34349 -0.32571 -0.31195 -0.30933 -0.27807 -0.27340 -0.26920 -0.26699 -0.26099 -0.24330 -0.05518 -0.03075 -0.02895 -0.02562 -0.01129 -0.00636 0.00326 0.00875 0.01083 0.01747 0.02191 0.02628 0.02827 0.03511 0.03738 0.03951 0.04669 0.05153 0.05314 0.05574 0.05808 0.06093 0.06626 0.07017 0.07318 0.07538 0.08391 0.08660 0.08794 0.09171 0.09466 0.09644 0.09829 0.10711 0.10898 0.11502 0.11581 0.12036 0.12105 0.12499 0.12722 0.13045 0.13306 0.13686 0.14145 0.14257 0.14924 0.15217 0.15369 0.15954 0.16467 0.16568 0.16953 0.17102 0.17494 0.17733 0.17850 0.18240 0.18342 0.18668 0.19036 0.19182 0.19569 0.19745 0.19969 0.20098 0.20167 0.20825 0.21050 0.21163 0.21501 0.22161 0.22206 0.22424 0.23019 0.23152 0.23569 0.24084 0.24508 0.24641 0.24830 0.25054 0.25307 0.25638 0.25683 0.25899 0.26501 0.26619 0.27159 0.27419 0.27635 0.28197 0.28561 0.28756 0.29424 0.29692 0.30284 0.30603 0.31221 0.31472 0.31763 0.32114 0.32624 0.33007 0.33924 0.34051 0.34687 0.35152 0.35789 0.36114 0.36652 0.37929 0.38432 0.38865 0.40040 0.41099 0.41527 0.42113 0.43227 0.43824 0.44400 0.44912 0.46525 0.47413 0.48740 0.49715 0.51032 0.51562 0.51980 0.52090 0.52428 0.53381 0.54359 0.54712 0.55119 0.55416 0.55508 0.56333 0.56734 0.57309 0.58115 0.58481 0.58927 0.59383 0.59935 0.60875 0.61794 0.62929 0.63607 0.64067 0.65311 0.65324 0.67023 0.67265 0.67697 0.68089 0.68458 0.68879 0.69417 0.69960 0.70386 0.70677 0.71124 0.71490 0.71506 0.72065 0.72556 0.72960 0.73490 0.74362 0.74928 0.75508 0.76631 0.77283 0.77424 0.79085 0.79766 0.81512 0.82141 0.82450 0.82678 0.82889 0.83294 0.83655 0.84130 0.84366 0.85205 0.85546 0.85716 0.86698 0.86995 0.88036 0.88297 0.88402 0.89176 0.89691 0.92160 0.92963 0.95209 0.97066 0.98370 0.99392 0.99876 1.00137 1.00657 1.01104 1.01548 1.02590 1.03110 1.03768 1.04308 1.06406 1.06935 1.07992 1.08699 1.09226 1.11159 1.12085 1.13100 1.13242 1.13725 1.14313 1.16363 1.17613 1.19494 1.20684 1.23601 1.24320 1.26253 1.27191 1.29418 1.30634 1.31969 1.32756 1.34838 1.37069 1.39465 1.39918 1.44287 1.48332 1.49284 1.50303 1.50901 1.51318 1.51890 1.52370 1.53636 1.55474 1.55531 1.56109 1.56395 1.56753 1.57162 1.58334 1.59423 1.60757 1.62592 1.62913 1.63534 1.63906 1.64690 1.64870 1.65519 1.66402 1.67305 1.69647 1.69807 1.72624 1.73054 1.73792 1.74054 1.74440 1.75917 1.77520 1.78180 1.78243 1.80486 1.81077 1.81481 1.81611 1.83868 1.85989 1.86541 1.86958 1.88237 1.89072 1.91278 1.91792 1.92212 1.92331 1.92924 1.93765 1.94475 1.94899 1.95164 1.95506 1.95890 1.96680 1.98892 1.99263 2.00521 2.01989 2.02329 2.02744 2.03669 2.06389 2.07561 2.08139 2.08675 2.10008 2.11625 2.12458 2.15244 2.19550 2.28491 2.28851 2.29181 2.32221 2.32991 2.33107 2.33317 2.33822 2.39328 2.40060 2.40719 2.41161 2.42178 2.42296 2.47614 2.49658 2.50662 2.50943 2.51246 2.57746 2.59530 2.61927 2.62055 2.62860 2.64876 2.65308 2.66023 2.68290 2.68647 2.70204 2.70934 2.72899 2.73354 2.74953 2.75006 2.75294 2.75862 2.76390 2.76891 2.78409 2.79210 2.80392 2.81334 2.82335 2.82428 2.83203 2.83890 2.84010 2.84574 2.86327 2.87321 2.87942 2.89302 2.89876 2.90317 2.91394 2.91881 2.92407 2.93125 2.93392 2.96053 2.99619 3.08324 3.08955 3.10671 3.12435 3.13979 3.15390 3.20211 3.21974 3.27608 3.31395 3.33968 3.34384 3.36679 3.36941 3.49359 3.49829 3.52232 3.53216 3.57998 3.62396 3.62479 3.77950 3.78072 3.81059 3.82724 3.83260 3.96714 3.97796 3.97881 4.03480 4.03713 4.12898 4.12968 4.14289 4.14449 4.22201 4.83215 4.83427 5.06547 5.09358 5.13877 5.18828 5.25168 5.46392 7.22682 7.96688 7.98851 13.96568 14.04346 14.08456 17.36854 17.40570 17.46620 17.49651 17.51440 17.54595 23.56123 23.58773 23.84249 23.92734 23.93596 23.95237 23.95618 23.97726 24.05660 24.05858 24.08431 24.08669 24.18103 24.18422 49.91234 49.93426 163.35258 189.15379 189.17652 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 28 29 30 31 32 33 34 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.092483 0.031626 -0.453137 0.041549 -0.176565 1.736094 1.395923 -0.249895 -0.755562 -0.641950 -0.774391 -0.409026 -0.427689 -0.301033 -0.360857 -0.324263 -0.328479 -0.196963 -0.154971 0.166001 0.185264 0.149823 0.143829 0.175936 0.170543 0.156310 0.143177 0.183650 0.129284 0.129542 0.133210 0.130638 0.129810 0.130088 -0.00000 6.24215923e-01 -2.04762381e-01 6.36967534e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5866 -0.5205 0.1619 1.6776 -114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777 11.3516 -5.1034 -6.2482 7.6592 0.8579 -0.2777 46.7078 40.2983 3.1809 5.6533 -37.0870 2.4335 -3.5050 -6.7597 18.4203 -2.8489 -6446.9161 -1915.7051 -912.0725 129.9861 -4.4992 123.6962 5.3915 -12.0674 -12.8672 -1364.8669 -1172.9918 -461.9420 -27.9849 37.9656 14.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1831.0676473 1.537E-9 2.834E-6 1.1017923,2.4716591,-3.5734514,-7.8265945,-2.3435383,3.1119398 C01 [X(C14H15O2P1S2)] -0.0090808 0.6302069 0.1959264 -0.000002522 -0.000002392 -0.000002109 -0.000002196 0.000001681 0.000000273 0.000005296 0.000000959 -0.000010898 -0.000010688 0.000003278 0.000005579 0.000003486 -0.000000914 0.000010241 0.000001311 0.000004427 0.000007707 0.000005127 -0.000002592 0.000000489 0.000005605 -0.000007096 -0.000008218 -0.000000514 -0.000002694 -0.000002712 -0.000001851 0.000000663 -0.000000764 0.000000167 -0.000000602 -0.000000769 -0.000001578 0.000000851 -0.000000112 -0.000001702 0.000006246 0.000003892 0.000000701 0.000000047 0.000001630 -0.000000741 0.000000168 0.000000263 -0.000000919 0.000000345 -0.000001465 0.000000868 0.000000155 -0.000002445 -0.000000129 -0.000000300 -0.000000262 -0.000000216 0.000000025 0.000000097 0.000000517 0.000000565 0.000000421 -0.000000490 -0.000000060 0.000001622 -0.000000573 0.000000377 0.000000857 -0.000000346 0.000000473 -0.000000142 -0.000000623 -0.000000156 -0.000000260 0.000000718 0.000000071 -0.000000235 0.000000081 -0.000001180 0.000000176 0.000001211 -0.000001021 -0.000000120 0.000000228 -0.000001116 -0.000000505 -0.000000329 -0.000000117 0.000000304 -0.000000241 0.000000294 -0.000000661 0.000000425 -0.000000284 -0.000000095 -0.000000010 -0.000000004 -0.000000608 0.000000079 -0.000000418 0.000000133 -0.000000151 0.000000322 -0.000001305 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4462,.8613,-1.0024;-.9265,-2.1938,-.895;-.7701,-.3937,.2241;-2.271,.1735,.0761;-.2957,-.532,1.6273;.4099,2.333,.0372;.7612,-2.7974,-.685;-3.0698,.5313,1.2463;-.2314,3.477,-.4451;1.5697,-2.9262,-1.8169;1.0239,2.3427,1.2933;1.238,-3.1755,.5733;-2.8931,1.9981,1.5864;-.2527,4.6351,.3294;2.8592,-3.4384,-1.6885;.9796,3.4996,2.0677;2.5339,-3.6713,.6923;.3471,4.6467,1.5877;3.3435,-3.8085,-.4351;-4.0947,.3026,.9525;-2.7829,-.109,2.0826;-.7164,3.4531,-1.4133;1.1944,-2.6197,-2.7856;1.4993,1.4451,1.6659;.6106,-3.0549,1.4466;-3.1396,2.6262,.7282;-3.5558,2.2635,2.4157;-1.8648,2.2083,1.8858;-.7486,5.5228,-.0469;3.4859,-3.5386,-2.5674;1.4441,3.5037,3.0472;2.9088,-3.9539,1.6694;.3209,5.5456,2.1932;4.3494,-4.2005,-.3363; Gaussian 16 GINC-DEPAZ17 APULGAR Optimization edifenphos CONF226 gas EM64L-G16RevC.01 96 C1[X(C14H15O2PS2)] 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4462,.8613,-1.0024;-.9265,-2.1938,-.895;-.7701,-.3937,.2241;-2.271,.1735,.0761;-.2957,-.532,1.6273;.4099,2.3331,.0372;.7612,-2.7974,-.685;-3.0698,.5313,1.2463;-.2314,3.477,-.4451;1.5697,-2.9262,-1.8169;1.0239,2.3427,1.2933;1.238,-3.1755,.5733;-2.8931,1.9981,1.5864;-.2527,4.6351,.3294;2.8592,-3.4384,-1.6885;.9796,3.4996,2.0677;2.5339,-3.6713,.6923;.3471,4.6467,1.5877;3.3435,-3.8085,-.4351;-4.0947,.3026,.9525;-2.7829,-.109,2.0826;-.7164,3.4531,-1.4133;1.1944,-2.6197,-2.7856;1.4993,1.4451,1.6659;.6106,-3.0549,1.4466;-3.1396,2.6262,.7282;-3.5558,2.2635,2.4157;-1.8648,2.2083,1.8858;-.7486,5.5228,-.0469;3.4859,-3.5386,-2.5674;1.4441,3.5037,3.0472;2.9088,-3.9539,1.6694;.3209,5.5456,2.1932;4.3494,-4.2005,-.3363; Optimization edifenphos CONF226 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 28 29 30 31 32 33 34 32 32 31 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 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 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/F2-F4/edifenphos/gaussian/gas/CONF226/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 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 6 3 7 4 5 8 9 11 10 12 13 20 21 14 22 15 23 16 24 17 25 26 27 28 18 29 19 30 18 31 19 32 33 34 2.1351 1.8023 2.1254 1.8046 1.6113 1.4877 1.4613 1.3973 1.3982 1.3969 1.3978 1.5161 1.0905 1.0916 1.3934 1.0832 1.3934 1.0832 1.3928 1.0819 1.3926 1.082 1.0917 1.0942 1.0915 1.394 1.0841 1.3938 1.084 1.3951 1.0841 1.3948 1.0841 1.0841 1.0841 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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 9 2 2 10 4 4 4 13 13 20 6 6 14 7 7 15 6 6 16 7 7 17 8 8 8 26 26 27 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 2 4 5 4 5 5 8 9 11 11 10 12 12 13 20 21 20 21 21 14 22 22 15 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 97.8832 98.8131 103.7261 105.7231 114.5059 100.4442 116.1903 114.6068 121.4533 118.5998 120.9988 120.3959 118.5482 120.9459 120.4651 110.6597 104.2779 109.0422 111.8919 111.411 109.2923 119.7093 119.7372 120.5505 119.6659 119.8642 120.4676 119.4261 119.7726 120.772 119.3843 119.9091 120.6838 110.7343 109.5185 110.9519 108.638 108.517 108.4165 120.1358 119.6427 120.2173 120.1306 119.6244 120.2426 120.3992 119.4654 120.135 120.4071 119.4512 120.1414 119.9232 120.042 120.0347 119.94 120.0262 120.0337 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|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 6 3 3 7 7 7 3 3 1 2 5 3 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 4 4 4 20 20 20 21 21 21 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 6 6 3 3 3 7 7 4 4 4 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 4 5 9 11 1 4 5 10 12 8 8 8 13 20 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 26 27 28 26 27 28 26 27 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 177.4902 72.2643 -54.8732 -113.9033 66.9482 71.4304 -179.381 -55.1514 -116.6173 65.6964 -126.2976 126.0916 0.779 91.966 -147.5604 -30.9136 -178.8634 1.765 0.2904 -179.0811 179.788 -2.1654 0.6547 178.7012 -177.5448 2.9988 0.153 -179.3034 178.2471 -3.4798 0.605 178.8782 55.9323 175.7172 -64.6364 -59.8896 59.8953 179.5417 177.425 -62.7901 56.8563 -0.8863 179.8605 178.48 -0.7732 -0.5953 179.9687 178.8578 -0.5782 -1.0114 179.1955 -179.0379 1.169 -0.9273 179.2876 -179.1867 1.0281 0.5341 -179.3809 179.783 -0.1321 0.2767 -179.5828 179.7092 -0.1503 0.4225 -179.6625 -179.7858 0.1293 0.4916 -179.6489 -179.7247 0.1348 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|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. 0.00158 0.00258 0.00376 0.00488 0.00692 0.01304 0.01583 0.01621 0.01689 0.01693 0.01776 0.01787 0.02014 0.02259 0.02286 0.02305 0.02358 0.02491 0.02545 0.02606 0.02630 0.02797 0.02813 0.02834 0.02852 0.04413 0.04443 0.04543 0.06157 0.09430 0.09958 0.10085 0.10981 0.10996 0.11203 0.11525 0.11562 0.11888 0.11924 0.12247 0.12258 0.12328 0.12501 0.12621 0.12679 0.12818 0.13501 0.13668 0.14753 0.15623 0.15811 0.16641 0.16934 0.18326 0.18790 0.19074 0.19403 0.19418 0.19525 0.19613 0.21673 0.22712 0.25410 0.27556 0.28007 0.28284 0.29693 0.30796 0.33174 0.33402 0.33744 0.34021 0.34806 0.35197 0.35463 0.35471 0.35531 0.35581 0.35729 0.35732 0.35853 0.35866 0.36341 0.36609 0.40986 0.41086 0.41112 0.41368 0.42058 0.45898 0.46005 0.46131 0.46199 0.50317 0.50346 0.59224 Angle between quadratic step and forces= 69.92 degrees. 1 2 0.00015300 0.00000001 0.00000001 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4.03481 3.40583 4.01635 3.41028 3.04493 2.81134 2.76137 2.64050 2.64222 2.63979 2.64143 2.86498 2.06076 2.06288 2.63324 2.04691 2.63312 2.04704 2.63207 2.04452 2.63159 2.04472 2.06293 2.06776 2.06262 2.63423 2.04870 2.63392 2.04854 2.63645 2.04857 2.63572 2.04858 2.04861 2.04860 1.70838 1.72461 1.81036 1.84522 1.99850 1.75308 2.02790 2.00027 2.11976 2.06996 2.11183 2.10130 2.06906 2.11090 2.10251 1.93138 1.81999 1.90315 1.95288 1.94449 1.90751 2.08932 2.08981 2.10400 2.08856 2.09203 2.10256 2.08438 2.09043 2.10787 2.08365 2.09281 2.10633 1.93268 1.91146 1.93648 1.89609 1.89398 1.89222 2.09677 2.08816 2.09819 2.09667 2.08784 2.09863 2.10136 2.08506 2.09675 2.10150 2.08482 2.09686 2.09305 2.09513 2.09500 2.09335 2.09485 2.09498 3.09779 1.26125 -0.95772 -1.98799 1.16847 1.24670 -3.13079 -0.96257 -2.03536 1.14662 -2.20431 2.20071 0.01360 1.60511 -2.57542 -0.53954 -3.12176 0.03081 0.00507 -3.12555 3.13789 -0.03779 0.01143 3.11892 -3.09874 0.05234 0.00267 -3.12943 3.11100 -0.06073 0.01056 3.12201 0.97620 3.06684 -1.12812 -1.04527 1.04537 3.13359 3.09665 -1.09589 0.99233 -0.01547 3.13916 3.11506 -0.01349 -0.01039 3.14105 3.12166 -0.01009 -0.01765 3.12755 -3.12480 0.02040 -0.01618 3.12916 -3.12740 0.01794 0.00932 -3.13079 3.13781 -0.00230 0.00483 -3.13431 3.13652 -0.00262 0.00737 -3.13570 -3.13785 0.00226 0.00858 -3.13546 -3.13679 0.00235 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00005 0.00008 0.00007 -0.00009 -0.00008 -0.00003 -0.00002 -0.00005 -0.00013 -0.00011 0.00006 0.00006 0.00007 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00005 0.00007 0.00007 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00005 0.00008 0.00007 -0.00009 -0.00008 -0.00003 -0.00002 -0.00005 -0.00013 -0.00011 0.00006 0.00006 0.00007 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00005 0.00007 0.00007 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 4.03479 3.40585 4.01633 3.41029 3.04496 2.81136 2.76132 2.64049 2.64221 2.63979 2.64143 2.86500 2.06076 2.06288 2.63324 2.04691 2.63312 2.04704 2.63207 2.04451 2.63159 2.04472 2.06293 2.06775 2.06262 2.63422 2.04870 2.63392 2.04854 2.63645 2.04857 2.63572 2.04858 2.04861 2.04860 1.70839 1.72464 1.81038 1.84523 1.99850 1.75304 2.02792 2.00026 2.11977 2.06993 2.11184 2.10132 2.06904 2.11091 2.10252 1.93138 1.82000 1.90317 1.95286 1.94448 1.90751 2.08931 2.08982 2.10400 2.08856 2.09203 2.10256 2.08437 2.09043 2.10788 2.08364 2.09282 2.10633 1.93267 1.91146 1.93646 1.89610 1.89398 1.89223 2.09677 2.08816 2.09819 2.09668 2.08784 2.09863 2.10137 2.08506 2.09675 2.10150 2.08481 2.09686 2.09306 2.09513 2.09500 2.09335 2.09485 2.09499 3.09784 1.26133 -0.95764 -1.98808 1.16839 1.24667 -3.13081 -0.96262 -2.03548 1.14651 -2.20425 2.20077 0.01367 1.60510 -2.57544 -0.53956 -3.12174 0.03083 0.00507 -3.12554 3.13788 -0.03782 0.01142 3.11891 -3.09871 0.05237 0.00268 -3.12942 3.11097 -0.06076 0.01055 3.12201 0.97623 3.06688 -1.12807 -1.04524 1.04541 3.13364 3.09671 -1.09583 0.99240 -0.01547 3.13916 3.11506 -0.01350 -0.01039 3.14104 3.12165 -0.01010 -0.01765 3.12755 -3.12479 0.02042 -0.01618 3.12917 -3.12740 0.01795 0.00932 -3.13079 3.13780 -0.00231 0.00483 -3.13431 3.13651 -0.00263 0.00738 -3.13570 -3.13785 0.00226 0.00859 -3.13546 -3.13679 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000524 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.112433e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 6 3 7 4 5 8 9 11 10 12 13 20 21 14 22 15 23 16 24 17 25 26 27 28 18 29 19 30 18 31 19 32 33 34 2.1351 1.8023 2.1254 1.8046 1.6113 1.4877 1.4613 1.3973 1.3982 1.3969 1.3978 1.5161 1.0905 1.0916 1.3934 1.0832 1.3934 1.0832 1.3928 1.0819 1.3926 1.082 1.0917 1.0942 1.0915 1.394 1.0841 1.3938 1.084 1.3951 1.0841 1.3948 1.0841 1.0841 1.0841 -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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 9 2 2 10 4 4 4 13 13 20 6 6 14 7 7 15 6 6 16 7 7 17 8 8 8 26 26 27 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 2 4 5 4 5 5 8 9 11 11 10 12 12 13 20 21 20 21 21 14 22 22 15 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 97.8832 98.8131 103.7261 105.7231 114.5059 100.4442 116.1903 114.6068 121.4533 118.5998 120.9988 120.3959 118.5482 120.9459 120.4651 110.6597 104.2779 109.0422 111.8919 111.411 109.2923 119.7093 119.7372 120.5505 119.6659 119.8642 120.4676 119.4261 119.7726 120.772 119.3843 119.9091 120.6838 110.7343 109.5185 110.9519 108.638 108.517 108.4165 120.1358 119.6427 120.2173 120.1306 119.6244 120.2426 120.3992 119.4654 120.135 120.4071 119.4512 120.1414 119.9232 120.042 120.0347 119.94 120.0262 120.0337 -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|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 3 3 7 7 7 3 3 1 2 5 3 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 4 4 4 20 20 20 21 21 21 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 6 6 3 3 3 7 7 4 4 4 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 4 5 9 11 1 4 5 10 12 8 8 8 13 20 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 26 27 28 26 27 28 26 27 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 177.4902 72.2643 -54.8732 -113.9033 66.9482 71.4304 -179.381 -55.1514 -116.6173 65.6964 -126.2976 126.0916 0.779 91.966 -147.5604 -30.9136 -178.8634 1.765 0.2904 -179.0811 179.788 -2.1654 0.6547 178.7012 -177.5448 2.9988 0.153 -179.3034 178.2471 -3.4798 0.605 178.8782 55.9323 175.7172 -64.6364 -59.8896 59.8953 179.5417 177.425 -62.7901 56.8563 -0.8863 179.8605 178.48 -0.7732 -0.5953 179.9687 178.8578 -0.5782 -1.0114 179.1955 -179.0379 1.169 -0.9273 179.2876 -179.1867 1.0281 0.5341 -179.3809 179.783 -0.1321 0.2767 -179.5828 179.7092 -0.1503 0.4225 -179.6625 -179.7858 0.1293 0.4916 -179.6489 -179.7247 -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|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 551 A 532 A 532 846 551 81 81 1858.4143779707 34 34 34 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 -0.0380717009 0.000000 3.351038 0.000000 2.135132 2.125359 0.000000 3.003281 2.890517 1.611310 0.000000 3.067100 3.085679 1.487695 2.608800 0.000000 1.802287 4.811176 2.977012 3.442729 3.351857 0.000000 3.685885 1.804641 2.991516 4.312782 3.405266 5.192927 0.000000 4.186616 4.074891 2.681192 1.461253 2.995186 4.100770 5.430126 0.000000 2.758921 5.730929 3.964896 3.917247 4.513455 1.397291 6.356928 4.426593 0.000000 4.033694 2.760001 4.006759 5.286153 4.590674 5.695846 1.396918 6.546928 6.791658 0.000000 2.792647 5.401210 3.442373 4.128378 3.180736 1.398203 5.513972 4.476778 2.425783 6.142725 0.000000 4.405125 2.793710 3.448598 4.876100 3.232789 5.596157 1.397785 5.722738 6.888499 2.425935 5.569090 0.000000 4.375561 5.253292 3.476176 2.448878 3.626285 3.663616 6.442853 1.516080 3.660479 7.466488 3.943050 6.697659 0.000000 4.062555 6.970500 5.056505 4.903461 5.327856 2.413305 7.569657 5.061465 1.393449 8.068576 2.795344 7.955334 3.937746 0.000000 4.978016 4.063316 5.108877 6.517642 5.421760 6.502863 2.412398 7.715216 7.675971 1.393387 6.758828 2.795268 8.565664 8.884734 0.000000 4.083024 6.695208 4.649556 5.059223 4.251377 2.410089 6.875860 5.087523 2.789537 7.531887 1.392833 6.845165 4.181397 2.414516 8.110400 0.000000 5.270151 4.083727 4.677426 6.184614 4.328478 6.402546 2.408993 7.026323 7.748428 2.789374 6.229747 1.392575 7.898989 8.768894 2.414242 7.465183 0.000000 4.587821 7.387725 5.339793 5.398944 5.218616 2.785866 7.794326 5.359852 2.415628 8.392568 2.419306 7.937828 4.184952 1.393973 9.078217 1.395150 8.647134 0.000000 5.524759 4.588246 5.386790 6.902252 5.313442 6.822599 2.784474 7.924070 8.115302 2.415369 6.797481 2.418841 8.757796 9.209357 1.393809 8.078384 1.394762 9.195700 0.000000 4.975323 4.436500 3.473932 2.027427 3.947722 5.025146 5.989244 1.090506 5.191896 7.083816 5.520745 6.377976 2.172690 5.824149 8.326294 6.100283 7.732893 6.245359 8.611254 0.000000 4.570138 4.081497 2.754348 2.089927 2.563684 4.510155 5.239069 1.091629 5.075377 6.487532 4.596291 5.277201 2.167599 5.655356 7.559107 5.213331 6.549120 5.714783 7.586707 1.779737 0.000000 2.870243 5.674554 4.181152 3.923127 5.030283 2.151085 6.463950 4.598794 1.083177 6.788622 3.404068 7.190603 3.981606 2.156241 7.768804 3.872545 8.108972 3.400280 8.376832 5.189957 5.401919 0.000000 3.982040 2.873007 4.227619 5.291585 5.104190 5.754419 2.152160 6.660937 6.684311 1.083246 6.425934 3.404928 7.559528 8.026829 2.155370 7.813251 3.872511 8.523174 3.399599 7.105466 6.769208 6.512550 0.000000 2.927377 5.067951 3.257328 4.284780 2.670659 2.151238 4.906150 4.678369 3.402941 5.589523 1.081911 4.755154 4.427791 3.877103 6.078678 2.156958 5.309955 3.403528 5.951093 5.753876 4.574509 4.292202 6.035840 0.000000 4.621785 2.930399 3.237722 4.539233 2.686794 5.572836 2.152405 5.142542 6.852213 3.403913 5.415581 1.082021 6.150495 7.818563 3.877169 6.594158 2.155892 7.707386 3.402566 5.801450 4.538567 7.231474 4.294424 4.592122 0.000000 4.355204 5.546611 3.871458 2.682384 4.344004 3.627945 6.828508 2.159188 3.249327 7.712607 4.211178 7.269566 1.091657 3.539618 8.865982 4.418668 8.476303 4.120399 9.208097 2.522291 3.072978 3.337863 7.658292 4.877809 6.845049 0.000000 5.446622 6.143397 4.429865 3.390008 4.366298 4.624778 7.339168 2.145768 4.550674 8.433190 4.715847 7.480444 1.094211 4.570308 9.513610 4.713644 8.676152 4.647288 9.622700 2.505360 2.517372 4.913086 8.571083 5.175462 6.825179 1.775532 0.000000 3.936629 5.290710 3.275655 2.753223 3.168283 2.933788 6.209807 2.161783 3.116261 7.201999 2.951860 6.350947 1.091492 3.303186 8.183967 3.129056 7.439208 3.305609 8.289418 3.078240 2.500320 3.708468 7.381748 3.456527 5.832768 1.771977 1.772929 0.000000 4.906136 7.765089 5.922716 5.563042 6.298282 3.394608 8.480078 5.654668 2.147406 8.938279 3.879467 8.943732 4.437314 1.084125 9.798677 3.398727 9.790374 2.153983 10.196487 6.280599 6.355343 2.480273 8.807691 4.961206 8.812138 3.835050 4.956554 3.995886 0.000000 5.572032 4.906618 5.983019 7.342368 6.398078 7.121922 3.393634 8.607256 8.218283 2.147088 7.453624 3.879306 9.412814 9.443424 1.084042 8.792142 3.398473 9.701343 2.154035 9.198363 8.525406 8.238655 2.478538 6.834050 4.961190 9.631322 10.396184 9.027029 10.314641 0.000000 4.937393 7.322737 5.297427 5.806856 4.618449 3.391221 7.355267 5.696791 3.873570 8.063432 2.144901 7.125573 4.817914 3.397926 8.521923 1.084056 7.629785 2.154114 8.318802 6.731544 5.643568 4.956525 8.460529 2.479723 6.802320 5.211314 5.189932 3.738385 4.296255 9.235074 0.000000 6.032342 4.938012 5.319666 6.812138 4.688297 6.959516 3.390184 7.485946 8.339691 3.873418 6.583489 2.144522 8.312422 9.250021 3.397664 7.709430 1.084061 8.974416 2.153837 8.226867 6.881120 8.803979 4.956518 5.579989 2.477837 8.987044 9.000232 7.797860 10.301926 4.296049 7.723979 0.000000 5.671870 8.425588 6.351571 6.329171 6.134925 3.869939 8.836452 6.126646 3.397741 9.455745 3.400304 8.917472 4.825153 2.152085 10.110537 2.153067 9.596891 1.084076 10.175590 6.966026 6.451350 4.296650 9.603272 4.298895 8.637640 4.758483 5.084236 4.001105 2.482319 10.733226 2.481997 9.859617 0.000000 6.426504 5.672239 6.404316 7.945578 6.236200 7.638475 3.868546 8.940808 8.940847 3.397413 7.518530 3.399820 9.724895 9.984521 2.151768 8.742186 2.152705 9.899148 1.084074 9.656170 8.570938 9.241236 4.295651 6.633578 4.297624 10.189279 10.575829 9.199227 10.982466 2.482268 8.901864 2.481697 10.844934 0.000000 C14H15O2PS2 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-.7064,-1.2408;-1.9199,1.6578,-.6936;-.0695,.9273,.0544;.916,2.1241,-.3848;-.0325,.5949,1.504;1.9874,-1.1446,-.528;-2.9867,.3019,-.1642;1.7779,2.7968,.5847;3.1368,-.9694,-1.303;-3.6337,-.4589,-1.1408;2.0794,-1.6661,.7661;-3.203,.0453,1.1927;3.1382,2.1302,.6442;4.3805,-1.323,-.7835;-4.5028,-1.4783,-.7573;3.3296,-1.9977,1.2829;-4.0614,-.9862,1.5647;4.4795,-1.8318,.5105;-4.7154,-1.745,.5941;1.8433,3.8225,.2201;1.2884,2.7914,1.5604;3.0549,-.5506,-2.2985;-3.4503,-.2591,-2.1895;1.1854,-1.7778,1.3651;-2.6832,.6282,1.9416;3.598,2.1012,-.3455;3.7921,2.6931,1.3172;3.056,1.1081,1.0183;5.2714,-1.1888,-1.3866;-5.0049,-2.068,-1.5158;3.4029,-2.3898,2.2909;-4.2209,-1.1938,2.6167;5.449,-2.0969,.9168;-5.3868,-2.5429,.8905; 0.5302607 0.1864256 0.1634539 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= 532 RedAO= T EigKep= 1.94D-06 NBF= 532 NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1831.06764731200 -1831.06764731 1 1.826447167977e+03 -8.037053999237e+03 2.521162877678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246106339 LenY= 4245802187 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10469 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.05% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.65D-14 1.00D-09 XBig12= 3.10D+02 7.70D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.65D-14 1.00D-09 XBig12= 7.20D+01 1.37D+00. 102 vectors produced by pass 2 Test12= 3.65D-14 1.00D-09 XBig12= 6.29D-01 6.20D-02. 102 vectors produced by pass 3 Test12= 3.65D-14 1.00D-09 XBig12= 2.36D-03 3.62D-03. 102 vectors produced by pass 4 Test12= 3.65D-14 1.00D-09 XBig12= 1.10D-05 2.65D-04. 97 vectors produced by pass 5 Test12= 3.65D-14 1.00D-09 XBig12= 2.02D-08 7.96D-06. 38 vectors produced by pass 6 Test12= 3.65D-14 1.00D-09 XBig12= 2.67D-11 3.00D-07. 4 vectors produced by pass 7 Test12= 3.65D-14 1.00D-09 XBig12= 3.42D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 649 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.920 8.398 201.792 2.460 -7.960 203.013 405.582 14.635 318.564 5.172 -21.594 381.293 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53344.800S 2022-12-14T19:27:26.000 -88.86663 -88.86278 -77.17667 -19.15921 -19.09517 -10.23832 -10.22040 -10.21958 -10.19200 -10.18998 -10.18996 -10.18933 -10.18872 -10.18812 -10.18703 -10.18671 -10.18645 -10.18545 -10.16772 -7.95329 -7.94942 -6.66076 -5.91672 -5.91367 -5.91301 -5.90982 -5.90719 -5.90314 -4.82279 -4.82212 -4.82098 -1.06763 -0.98204 -0.87850 -0.87635 -0.80665 -0.79389 -0.77332 -0.76374 -0.76129 -0.72873 -0.70961 -0.65360 -0.62291 -0.62087 -0.60840 -0.60070 -0.56390 -0.52955 -0.52500 -0.49773 -0.48591 -0.47350 -0.47067 -0.46629 -0.46291 -0.45225 -0.43862 -0.43623 -0.43068 -0.42462 -0.41193 -0.40699 -0.39977 -0.38461 -0.37608 -0.37239 -0.36352 -0.36147 -0.35167 -0.34842 -0.34349 -0.32571 -0.31195 -0.30933 -0.27807 -0.27340 -0.26920 -0.26699 -0.26099 -0.24330 -0.05518 -0.03075 -0.02895 -0.02562 -0.01129 -0.00636 0.00326 0.00875 0.01083 0.01747 0.02191 0.02628 0.02827 0.03511 0.03738 0.03951 0.04669 0.05153 0.05314 0.05574 0.05808 0.06093 0.06626 0.07017 0.07318 0.07538 0.08391 0.08660 0.08794 0.09171 0.09466 0.09644 0.09829 0.10711 0.10898 0.11502 0.11581 0.12036 0.12105 0.12499 0.12722 0.13045 0.13306 0.13686 0.14145 0.14257 0.14924 0.15217 0.15369 0.15954 0.16467 0.16568 0.16953 0.17102 0.17494 0.17733 0.17850 0.18240 0.18342 0.18668 0.19036 0.19182 0.19569 0.19745 0.19969 0.20098 0.20167 0.20825 0.21050 0.21163 0.21501 0.22161 0.22206 0.22424 0.23019 0.23152 0.23569 0.24084 0.24508 0.24641 0.24830 0.25054 0.25307 0.25638 0.25683 0.25899 0.26501 0.26619 0.27159 0.27419 0.27635 0.28197 0.28561 0.28756 0.29424 0.29692 0.30284 0.30603 0.31221 0.31472 0.31763 0.32114 0.32624 0.33007 0.33924 0.34051 0.34687 0.35152 0.35789 0.36114 0.36652 0.37929 0.38432 0.38865 0.40040 0.41099 0.41527 0.42113 0.43227 0.43824 0.44400 0.44912 0.46525 0.47413 0.48740 0.49715 0.51032 0.51562 0.51980 0.52090 0.52428 0.53381 0.54359 0.54712 0.55119 0.55416 0.55508 0.56333 0.56734 0.57309 0.58115 0.58481 0.58927 0.59383 0.59935 0.60875 0.61794 0.62929 0.63607 0.64067 0.65311 0.65324 0.67023 0.67265 0.67697 0.68089 0.68458 0.68879 0.69417 0.69960 0.70386 0.70677 0.71124 0.71490 0.71506 0.72065 0.72556 0.72960 0.73490 0.74362 0.74928 0.75508 0.76631 0.77283 0.77424 0.79085 0.79766 0.81512 0.82141 0.82450 0.82678 0.82889 0.83294 0.83655 0.84130 0.84366 0.85205 0.85546 0.85716 0.86698 0.86995 0.88036 0.88297 0.88402 0.89176 0.89691 0.92160 0.92963 0.95209 0.97066 0.98370 0.99392 0.99876 1.00137 1.00657 1.01104 1.01548 1.02590 1.03110 1.03768 1.04308 1.06406 1.06935 1.07992 1.08699 1.09226 1.11159 1.12085 1.13100 1.13242 1.13725 1.14313 1.16363 1.17613 1.19494 1.20684 1.23601 1.24320 1.26253 1.27191 1.29418 1.30634 1.31969 1.32756 1.34838 1.37069 1.39465 1.39918 1.44287 1.48332 1.49284 1.50303 1.50901 1.51318 1.51890 1.52370 1.53636 1.55474 1.55531 1.56109 1.56395 1.56753 1.57162 1.58334 1.59423 1.60757 1.62592 1.62913 1.63534 1.63906 1.64690 1.64870 1.65519 1.66402 1.67305 1.69647 1.69807 1.72624 1.73054 1.73792 1.74054 1.74440 1.75917 1.77520 1.78180 1.78243 1.80486 1.81077 1.81481 1.81611 1.83868 1.85989 1.86541 1.86958 1.88237 1.89072 1.91278 1.91792 1.92212 1.92331 1.92924 1.93765 1.94475 1.94899 1.95164 1.95506 1.95890 1.96680 1.98892 1.99263 2.00521 2.01989 2.02329 2.02744 2.03669 2.06389 2.07561 2.08139 2.08675 2.10008 2.11625 2.12458 2.15244 2.19550 2.28491 2.28851 2.29181 2.32221 2.32991 2.33107 2.33317 2.33822 2.39328 2.40060 2.40719 2.41161 2.42178 2.42296 2.47614 2.49658 2.50662 2.50943 2.51246 2.57746 2.59530 2.61927 2.62055 2.62860 2.64876 2.65308 2.66023 2.68290 2.68647 2.70204 2.70934 2.72899 2.73354 2.74953 2.75006 2.75294 2.75862 2.76390 2.76891 2.78409 2.79210 2.80392 2.81334 2.82335 2.82428 2.83203 2.83890 2.84010 2.84574 2.86327 2.87321 2.87942 2.89302 2.89876 2.90317 2.91394 2.91881 2.92407 2.93125 2.93392 2.96053 2.99619 3.08324 3.08955 3.10671 3.12435 3.13979 3.15390 3.20211 3.21974 3.27608 3.31395 3.33968 3.34384 3.36679 3.36941 3.49359 3.49829 3.52232 3.53216 3.57998 3.62396 3.62479 3.77950 3.78072 3.81059 3.82724 3.83260 3.96714 3.97796 3.97881 4.03480 4.03713 4.12898 4.12968 4.14289 4.14449 4.22201 4.83215 4.83427 5.06547 5.09358 5.13877 5.18828 5.25168 5.46392 7.22682 7.96688 7.98851 13.96568 14.04346 14.08456 17.36854 17.40570 17.46620 17.49651 17.51440 17.54595 23.56123 23.58773 23.84249 23.92734 23.93596 23.95237 23.95618 23.97726 24.05660 24.05858 24.08431 24.08669 24.18103 24.18422 49.91234 49.93426 163.35258 189.15379 189.17652 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 28 29 30 31 32 33 34 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.092483 0.031626 -0.453137 0.041549 -0.176565 1.736094 1.395923 -0.249895 -0.755562 -0.641950 -0.774391 -0.409026 -0.427689 -0.301033 -0.360857 -0.324263 -0.328479 -0.196963 -0.154971 0.166001 0.185264 0.149823 0.143829 0.175936 0.170543 0.156310 0.143177 0.183650 0.129284 0.129542 0.133210 0.130638 0.129810 0.130088 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O C C C C C C C C C C C C C C 0.092483 0.031626 -0.453137 0.041549 -0.176565 1.736094 1.395923 0.101371 -0.605738 -0.498121 -0.598454 -0.238483 0.055448 -0.171749 -0.231315 -0.191053 -0.197842 -0.067153 -0.024883 -0.00000 6.24216003e-01 -2.04762101e-01 6.36969368e-02 3.02920132e+02 8.39828187e+00 2.01792079e+02 2.45972337e+00 -7.96021983e+00 2.03012993e+02 -0.0019 -0.0016 0.0010 0.2411 2.6673 5.6109 15.6444 20.5516 29.8207 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6240 20.5289 29.8144 39.8596 52.8836 65.1117 76.8119 84.6270 128.7321 160.7385 187.6913 200.6588 219.0581 250.6354 277.4330 278.3203 299.0575 357.0859 379.4978 407.8569 411.0951 412.4535 421.2725 430.0871 484.5116 491.3822 538.5523 559.0192 628.5815 628.6877 694.7373 699.8052 705.2865 705.9478 736.8495 752.4294 757.6744 819.7390 849.2815 853.1049 928.5521 929.9328 933.1721 986.5341 989.6599 1004.3991 1006.3475 1015.2888 1015.6040 1027.2995 1042.5442 1043.5536 1095.2286 1095.7137 1102.8131 1104.0740 1111.8633 1179.5752 1191.5948 1192.1095 1213.0423 1214.0830 1219.0373 1314.4617 1314.7811 1318.2376 1351.4650 1352.4528 1397.2166 1424.5066 1469.7151 1470.6761 1484.6937 1496.0025 1506.6158 1508.3049 1508.6167 1613.6183 1615.3153 1620.7469 1621.7190 3033.0561 3061.1219 3100.9443 3104.3559 3128.7477 3162.8545 3163.2560 3173.3295 3173.6603 3184.3701 3184.6478 3192.7008 3192.7946 3206.6296 3207.9806 5.9664 5.1033 4.0085 3.3083 4.1546 4.4134 3.5278 6.1231 6.8497 6.7188 2.9703 5.1527 6.3888 2.8956 1.8819 5.9546 4.0798 10.1938 8.8149 4.6926 3.6579 3.2212 6.0130 4.9065 3.9344 3.9845 9.4282 16.5427 6.4733 6.4836 2.4883 2.3153 5.7776 5.5735 4.3140 1.5456 1.5965 1.1333 1.2465 1.2474 1.3594 2.6471 1.4457 1.3766 1.3784 1.3162 1.3103 5.6777 5.8166 4.4211 3.4856 3.4379 2.5072 2.5074 1.6453 1.6412 1.9788 1.6249 1.1241 1.1252 1.1670 1.1861 8.6700 4.2276 4.2664 1.1010 1.4717 1.4605 1.2082 1.2691 2.0976 2.1100 1.0407 1.0571 1.2322 1.6399 1.9534 5.3872 5.4047 5.2288 5.2415 1.0368 1.0589 1.0992 1.1055 1.1068 1.0859 1.0858 1.0895 1.0893 1.0933 1.0935 1.0966 1.0964 1.0944 1.0943 0.0009 0.0013 0.0021 0.0031 0.0068 0.0110 0.0123 0.0258 0.0669 0.1023 0.0617 0.1222 0.1806 0.1072 0.0853 0.2718 0.2150 0.7658 0.7480 0.4599 0.3642 0.3229 0.6287 0.5347 0.5442 0.5668 1.6111 3.0459 1.5070 1.5099 0.7076 0.6680 1.6933 1.6365 1.3800 0.5156 0.5400 0.4487 0.5297 0.5349 0.6906 1.3487 0.7417 0.7894 0.7954 0.7823 0.7818 3.4483 3.5348 2.7490 2.2321 2.2058 1.7720 1.7737 1.1790 1.1787 1.4413 1.3321 0.9404 0.9422 1.0117 1.0301 7.5911 4.3037 4.3453 1.1272 1.5838 1.5740 1.3896 1.5174 2.6695 2.6889 1.3517 1.3939 1.6479 2.1981 2.6194 8.2644 8.3088 8.0925 8.1219 5.6195 5.8458 6.2273 6.2771 6.3835 6.4002 6.4016 6.4638 6.4643 6.5321 6.5344 6.5859 6.5850 6.6304 6.6354 0.5168 0.7543 0.1020 0.1042 0.0252 0.4508 0.4918 4.3375 0.0553 0.1294 5.0148 1.2093 3.9576 5.5767 2.7075 1.7206 9.2018 18.1946 3.1956 1.4254 0.8341 0.8357 0.8766 4.6557 32.9879 39.8427 35.6635 232.7003 0.0042 0.2728 24.1850 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(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 28 29 30 31 32 33 34 32 32 31 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 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 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 551 A 532 A 532 846 551 81 81 1858.4143779707 34 34 34 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 -0.0380717009 0.000000 3.351038 0.000000 2.135132 2.125359 0.000000 3.003281 2.890517 1.611310 0.000000 3.067100 3.085679 1.487695 2.608800 0.000000 1.802287 4.811176 2.977012 3.442729 3.351857 0.000000 3.685885 1.804641 2.991516 4.312782 3.405266 5.192927 0.000000 4.186616 4.074891 2.681192 1.461253 2.995186 4.100770 5.430126 0.000000 2.758921 5.730929 3.964896 3.917247 4.513455 1.397291 6.356928 4.426593 0.000000 4.033694 2.760001 4.006759 5.286153 4.590674 5.695846 1.396918 6.546928 6.791658 0.000000 2.792647 5.401210 3.442373 4.128378 3.180736 1.398203 5.513972 4.476778 2.425783 6.142725 0.000000 4.405125 2.793710 3.448598 4.876100 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8.974416 2.153837 8.226867 6.881120 8.803979 4.956518 5.579989 2.477837 8.987044 9.000232 7.797860 10.301926 4.296049 7.723979 0.000000 5.671870 8.425588 6.351571 6.329171 6.134925 3.869939 8.836452 6.126646 3.397741 9.455745 3.400304 8.917472 4.825153 2.152085 10.110537 2.153067 9.596891 1.084076 10.175590 6.966026 6.451350 4.296650 9.603272 4.298895 8.637640 4.758483 5.084236 4.001105 2.482319 10.733226 2.481997 9.859617 0.000000 6.426504 5.672239 6.404316 7.945578 6.236200 7.638475 3.868546 8.940808 8.940847 3.397413 7.518530 3.399820 9.724895 9.984521 2.151768 8.742186 2.152705 9.899148 1.084074 9.656170 8.570938 9.241236 4.295651 6.633578 4.297624 10.189279 10.575829 9.199227 10.982466 2.482268 8.901864 2.481697 10.844934 0.000000 C14H15O2PS2 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 0 0 0 0 0 0 0 295.2523609999998 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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= 532 RedAO= T EigKep= 1.94D-06 NBF= 532 NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1831.06764731191 -1831.06764731 1 1.826447167927e+03 -8.037053998985e+03 2.521162877476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246106339 LenY= 4245802187 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. 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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 28 29 30 31 32 33 34 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.092483 0.031626 -0.453137 0.041549 -0.176565 1.736094 1.395923 -0.249895 -0.755562 -0.641950 -0.774391 -0.409026 -0.427689 -0.301033 -0.360857 -0.324263 -0.328479 -0.196963 -0.154971 0.166001 0.185264 0.149823 0.143829 0.175936 0.170543 0.156310 0.143177 0.183650 0.129284 0.129542 0.133210 0.130638 0.129810 0.130088 -0.00000 1.5866 -0.5205 0.1619 1.6776 -114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777 11.3516 -5.1034 -6.2482 7.6592 0.8579 -0.2777 46.7078 40.2983 3.1809 5.6533 -37.0870 2.4335 -3.5050 -6.7597 18.4203 -2.8489 -6446.9161 -1915.7051 -912.0725 129.9861 -4.4992 123.6962 5.3915 -12.0674 -12.8672 -1364.8669 -1172.9918 -461.9420 -27.9849 37.9656 14.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction edifenphos CONF226 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1831.0676473 RMSD=3.440e-09 Dipole=-0.0090806,0.6302069,0.1959263 Quadrupole=1.1017931,2.4716583,-3.5734513,-7.8265955,-2.3435391,3.1119404 PG=C01 [X(C14H15O2P1S2)] 0 0.4462105172 0.861265611 -1.0024187466 0 -0.9265318564 -2.193811044 -0.8949861335 0 -0.7701479659 -0.3937055084 0.2240831143 0 -2.271038642 0.1735319123 0.0761346576 0 -0.2957097202 -0.5320182611 1.6272993175 0 0.4098846158 2.3330495594 0.037183012 0 0.7611687699 -2.7973976637 -0.6850373967 0 -3.0697646151 0.5312827702 1.2463108983 0 -0.2313596597 3.4769849355 -0.4451447809 0 1.56973239 -2.926224972 -1.8168532326 0 1.0238855006 2.3427352217 1.2933201154 0 1.2380012931 -3.1754653394 0.5733342307 0 -2.8931305884 1.9981343733 1.5863771227 0 -0.2526809935 4.6351492764 0.3293880534 0 2.8591944266 -3.4384297139 -1.6885462571 0 0.9795978615 3.4995827638 2.0677391148 0 2.5338665923 -3.67129033 0.6923155127 0 0.3470653883 4.6467101133 1.5876927379 0 3.3435090554 -3.8085035841 -0.4350761097 0 -4.0947297302 0.3025817996 0.9524661547 0 -2.7829259486 -0.1090194641 2.0826071927 0 -0.7164473238 3.4531126284 -1.4133350982 0 1.1943668356 -2.6196845063 -2.7856444402 0 1.4992675346 1.445097764 1.6658664913 0 0.610599153 -3.0548770717 1.4466008835 0 -3.1395597977 2.6262214708 0.7281843707 0 -3.555763275 2.2635173178 2.4157072315 0 -1.8647707931 2.2082786122 1.8858279724 0 -0.7485533898 5.5227702623 -0.0468658241 0 3.4859009111 -3.5385877583 -2.5673834624 0 1.4440909047 3.5036922674 3.0472316842 0 2.9088017016 -3.9539277505 1.6694176445 0 0.3208512806 5.5455589587 2.1931708277 0 4.3493906411 -4.2004896079 -0.3362569122 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C14H15O2PS2)] 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4462,.8613,-1.0024;-.9265,-2.1938,-.895;-.7701,-.3937,.2241;-2.271,.1735,.0761;-.2957,-.532,1.6273;.4099,2.3331,.0372;.7612,-2.7974,-.685;-3.0698,.5313,1.2463;-.2314,3.477,-.4451;1.5697,-2.9262,-1.8169;1.0239,2.3427,1.2933;1.238,-3.1755,.5733;-2.8931,1.9981,1.5864;-.2527,4.6351,.3294;2.8592,-3.4384,-1.6885;.9796,3.4996,2.0677;2.5339,-3.6713,.6923;.3471,4.6467,1.5877;3.3435,-3.8085,-.4351;-4.0947,.3026,.9525;-2.7829,-.109,2.0826;-.7164,3.4531,-1.4133;1.1944,-2.6197,-2.7856;1.4993,1.4451,1.6659;.6106,-3.0549,1.4466;-3.1396,2.6262,.7282;-3.5558,2.2635,2.4157;-1.8648,2.2083,1.8858;-.7486,5.5228,-.0469;3.4859,-3.5386,-2.5674;1.4441,3.5037,3.0472;2.9088,-3.9539,1.6694;.3209,5.5456,2.1932;4.3494,-4.2005,-.3363; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/edifenphos/gaussian/gas/CONF226/o #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 edifenphos CONF226 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 28 29 30 31 32 33 34 32 32 31 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 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 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 551 A 532 A 532 846 551 81 81 1858.4143779707 34 34 34 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 -0.0380717009 0.000000 3.351038 0.000000 2.135132 2.125359 0.000000 3.003281 2.890517 1.611310 0.000000 3.067100 3.085679 1.487695 2.608800 0.000000 1.802287 4.811176 2.977012 3.442729 3.351857 0.000000 3.685885 1.804641 2.991516 4.312782 3.405266 5.192927 0.000000 4.186616 4.074891 2.681192 1.461253 2.995186 4.100770 5.430126 0.000000 2.758921 5.730929 3.964896 3.917247 4.513455 1.397291 6.356928 4.426593 0.000000 4.033694 2.760001 4.006759 5.286153 4.590674 5.695846 1.396918 6.546928 6.791658 0.000000 2.792647 5.401210 3.442373 4.128378 3.180736 1.398203 5.513972 4.476778 2.425783 6.142725 0.000000 4.405125 2.793710 3.448598 4.876100 3.232789 5.596157 1.397785 5.722738 6.888499 2.425935 5.569090 0.000000 4.375561 5.253292 3.476176 2.448878 3.626285 3.663616 6.442853 1.516080 3.660479 7.466488 3.943050 6.697659 0.000000 4.062555 6.970500 5.056505 4.903461 5.327856 2.413305 7.569657 5.061465 1.393449 8.068576 2.795344 7.955334 3.937746 0.000000 4.978016 4.063316 5.108877 6.517642 5.421760 6.502863 2.412398 7.715216 7.675971 1.393387 6.758828 2.795268 8.565664 8.884734 0.000000 4.083024 6.695208 4.649556 5.059223 4.251377 2.410089 6.875860 5.087523 2.789537 7.531887 1.392833 6.845165 4.181397 2.414516 8.110400 0.000000 5.270151 4.083727 4.677426 6.184614 4.328478 6.402546 2.408993 7.026323 7.748428 2.789374 6.229747 1.392575 7.898989 8.768894 2.414242 7.465183 0.000000 4.587821 7.387725 5.339793 5.398944 5.218616 2.785866 7.794326 5.359852 2.415628 8.392568 2.419306 7.937828 4.184952 1.393973 9.078217 1.395150 8.647134 0.000000 5.524759 4.588246 5.386790 6.902252 5.313442 6.822599 2.784474 7.924070 8.115302 2.415369 6.797481 2.418841 8.757796 9.209357 1.393809 8.078384 1.394762 9.195700 0.000000 4.975323 4.436500 3.473932 2.027427 3.947722 5.025146 5.989244 1.090506 5.191896 7.083816 5.520745 6.377976 2.172690 5.824149 8.326294 6.100283 7.732893 6.245359 8.611254 0.000000 4.570138 4.081497 2.754348 2.089927 2.563684 4.510155 5.239069 1.091629 5.075377 6.487532 4.596291 5.277201 2.167599 5.655356 7.559107 5.213331 6.549120 5.714783 7.586707 1.779737 0.000000 2.870243 5.674554 4.181152 3.923127 5.030283 2.151085 6.463950 4.598794 1.083177 6.788622 3.404068 7.190603 3.981606 2.156241 7.768804 3.872545 8.108972 3.400280 8.376832 5.189957 5.401919 0.000000 3.982040 2.873007 4.227619 5.291585 5.104190 5.754419 2.152160 6.660937 6.684311 1.083246 6.425934 3.404928 7.559528 8.026829 2.155370 7.813251 3.872511 8.523174 3.399599 7.105466 6.769208 6.512550 0.000000 2.927377 5.067951 3.257328 4.284780 2.670659 2.151238 4.906150 4.678369 3.402941 5.589523 1.081911 4.755154 4.427791 3.877103 6.078678 2.156958 5.309955 3.403528 5.951093 5.753876 4.574509 4.292202 6.035840 0.000000 4.621785 2.930399 3.237722 4.539233 2.686794 5.572836 2.152405 5.142542 6.852213 3.403913 5.415581 1.082021 6.150495 7.818563 3.877169 6.594158 2.155892 7.707386 3.402566 5.801450 4.538567 7.231474 4.294424 4.592122 0.000000 4.355204 5.546611 3.871458 2.682384 4.344004 3.627945 6.828508 2.159188 3.249327 7.712607 4.211178 7.269566 1.091657 3.539618 8.865982 4.418668 8.476303 4.120399 9.208097 2.522291 3.072978 3.337863 7.658292 4.877809 6.845049 0.000000 5.446622 6.143397 4.429865 3.390008 4.366298 4.624778 7.339168 2.145768 4.550674 8.433190 4.715847 7.480444 1.094211 4.570308 9.513610 4.713644 8.676152 4.647288 9.622700 2.505360 2.517372 4.913086 8.571083 5.175462 6.825179 1.775532 0.000000 3.936629 5.290710 3.275655 2.753223 3.168283 2.933788 6.209807 2.161783 3.116261 7.201999 2.951860 6.350947 1.091492 3.303186 8.183967 3.129056 7.439208 3.305609 8.289418 3.078240 2.500320 3.708468 7.381748 3.456527 5.832768 1.771977 1.772929 0.000000 4.906136 7.765089 5.922716 5.563042 6.298282 3.394608 8.480078 5.654668 2.147406 8.938279 3.879467 8.943732 4.437314 1.084125 9.798677 3.398727 9.790374 2.153983 10.196487 6.280599 6.355343 2.480273 8.807691 4.961206 8.812138 3.835050 4.956554 3.995886 0.000000 5.572032 4.906618 5.983019 7.342368 6.398078 7.121922 3.393634 8.607256 8.218283 2.147088 7.453624 3.879306 9.412814 9.443424 1.084042 8.792142 3.398473 9.701343 2.154035 9.198363 8.525406 8.238655 2.478538 6.834050 4.961190 9.631322 10.396184 9.027029 10.314641 0.000000 4.937393 7.322737 5.297427 5.806856 4.618449 3.391221 7.355267 5.696791 3.873570 8.063432 2.144901 7.125573 4.817914 3.397926 8.521923 1.084056 7.629785 2.154114 8.318802 6.731544 5.643568 4.956525 8.460529 2.479723 6.802320 5.211314 5.189932 3.738385 4.296255 9.235074 0.000000 6.032342 4.938012 5.319666 6.812138 4.688297 6.959516 3.390184 7.485946 8.339691 3.873418 6.583489 2.144522 8.312422 9.250021 3.397664 7.709430 1.084061 8.974416 2.153837 8.226867 6.881120 8.803979 4.956518 5.579989 2.477837 8.987044 9.000232 7.797860 10.301926 4.296049 7.723979 0.000000 5.671870 8.425588 6.351571 6.329171 6.134925 3.869939 8.836452 6.126646 3.397741 9.455745 3.400304 8.917472 4.825153 2.152085 10.110537 2.153067 9.596891 1.084076 10.175590 6.966026 6.451350 4.296650 9.603272 4.298895 8.637640 4.758483 5.084236 4.001105 2.482319 10.733226 2.481997 9.859617 0.000000 6.426504 5.672239 6.404316 7.945578 6.236200 7.638475 3.868546 8.940808 8.940847 3.397413 7.518530 3.399820 9.724895 9.984521 2.151768 8.742186 2.152705 9.899148 1.084074 9.656170 8.570938 9.241236 4.295651 6.633578 4.297624 10.189279 10.575829 9.199227 10.982466 2.482268 8.901864 2.481697 10.844934 0.000000 C14H15O2PS2 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-.7064,-1.2408;-1.9199,1.6578,-.6936;-.0695,.9273,.0544;.916,2.1241,-.3848;-.0325,.5949,1.504;1.9874,-1.1446,-.528;-2.9867,.3019,-.1642;1.7779,2.7968,.5847;3.1368,-.9694,-1.303;-3.6337,-.4589,-1.1408;2.0794,-1.6661,.7661;-3.203,.0453,1.1927;3.1382,2.1302,.6442;4.3805,-1.323,-.7835;-4.5028,-1.4783,-.7573;3.3296,-1.9977,1.2829;-4.0614,-.9862,1.5647;4.4795,-1.8318,.5105;-4.7154,-1.745,.5941;1.8433,3.8225,.2201;1.2884,2.7914,1.5604;3.0549,-.5506,-2.2985;-3.4503,-.2591,-2.1895;1.1854,-1.7778,1.3651;-2.6832,.6282,1.9416;3.598,2.1012,-.3455;3.7921,2.6931,1.3172;3.056,1.1081,1.0183;5.2714,-1.1888,-1.3866;-5.0049,-2.068,-1.5158;3.4029,-2.3898,2.2909;-4.2209,-1.1938,2.6167;5.449,-2.0969,.9168;-5.3868,-2.5429,.8905; 0.5302607 0.1864256 0.1634539 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= 532 RedAO= T EigKep= 1.94D-06 NBF= 532 NBsUse= 532 1.00D-06 EigRej= -1.00D+00 NBFU= 532 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1831.06764731191 -1831.06764731 1 1.826447167928e+03 -8.037053998985e+03 2.521162877476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246106339 LenY= 4245802187 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 4.3420 285.55 0.1212 0.000 77 82 0.13020 81 82 0.66961 -1830.90808120 2 Singlet-A 4.7624 260.34 0.0218 0.000 76 82 0.22555 78 82 0.10026 80 82 0.63602 3 Singlet-A 4.9301 251.48 0.0081 0.000 78 82 -0.23984 78 83 -0.11726 79 82 0.40906 80 85 0.11707 81 83 0.19449 81 84 -0.40845 4 Singlet-A 4.9849 248.72 0.0010 0.000 77 82 -0.10866 78 82 0.36854 79 82 0.25482 79 83 -0.16163 80 83 0.11428 80 84 -0.13142 81 84 0.14923 81 85 0.40426 5 Singlet-A 5.1471 240.88 0.2358 0.000 76 82 0.23389 77 82 0.49215 78 82 0.28192 80 82 -0.11686 81 82 -0.15604 81 84 -0.21258 6 Singlet-A 5.1805 239.33 0.0350 0.000 76 82 -0.12061 77 82 0.13932 79 82 -0.11535 80 82 0.10184 81 83 0.61337 81 84 0.11994 7 Singlet-A 5.3049 233.72 0.0662 0.000 77 82 0.22942 77 84 0.11688 79 82 0.37811 80 84 -0.10738 81 84 0.31123 81 85 -0.30235 81 86 0.14372 8 Singlet-A 5.3980 229.69 0.0211 0.000 76 82 0.15983 77 82 -0.28499 78 82 0.33227 79 82 0.14762 79 83 0.14343 80 82 -0.11825 80 84 0.10572 81 84 -0.15412 81 85 -0.33000 81 86 -0.13060 9 Singlet-A 5.4713 226.61 0.0352 0.000 76 82 0.53416 77 82 -0.10121 77 84 0.14638 78 82 -0.15532 80 82 -0.13213 80 83 -0.19326 81 83 0.12144 81 84 0.17976 81 85 0.14410 10 Singlet-A 5.5091 225.05 0.0068 0.000 76 83 -0.10672 77 82 -0.13115 77 86 0.10607 78 83 -0.14112 79 82 -0.16504 79 83 -0.13653 80 83 -0.12586 80 85 0.20237 81 84 -0.10019 81 86 0.51373 PT23410.900S 2022-12-14T19:44:16.000 -88.86663 -88.86278 -77.17667 -19.15921 -19.09517 -10.23832 -10.22040 -10.21958 -10.19200 -10.18998 -10.18996 -10.18933 -10.18872 -10.18812 -10.18703 -10.18671 -10.18645 -10.18545 -10.16772 -7.95329 -7.94942 -6.66076 -5.91672 -5.91367 -5.91301 -5.90982 -5.90719 -5.90314 -4.82279 -4.82212 -4.82098 -1.06763 -0.98204 -0.87850 -0.87635 -0.80665 -0.79389 -0.77332 -0.76374 -0.76129 -0.72873 -0.70961 -0.65360 -0.62291 -0.62087 -0.60840 -0.60070 -0.56390 -0.52955 -0.52500 -0.49773 -0.48591 -0.47350 -0.47067 -0.46629 -0.46291 -0.45225 -0.43862 -0.43623 -0.43068 -0.42462 -0.41193 -0.40699 -0.39977 -0.38461 -0.37608 -0.37239 -0.36352 -0.36147 -0.35167 -0.34842 -0.34349 -0.32571 -0.31195 -0.30933 -0.27807 -0.27340 -0.26920 -0.26699 -0.26099 -0.24330 -0.05518 -0.03075 -0.02895 -0.02562 -0.01129 -0.00636 0.00326 0.00875 0.01083 0.01747 0.02191 0.02628 0.02827 0.03511 0.03738 0.03951 0.04669 0.05153 0.05314 0.05574 0.05808 0.06093 0.06626 0.07017 0.07318 0.07538 0.08391 0.08660 0.08794 0.09171 0.09466 0.09644 0.09829 0.10711 0.10898 0.11502 0.11581 0.12036 0.12105 0.12499 0.12722 0.13045 0.13306 0.13686 0.14145 0.14257 0.14924 0.15217 0.15369 0.15954 0.16467 0.16568 0.16953 0.17102 0.17494 0.17733 0.17850 0.18240 0.18342 0.18668 0.19036 0.19182 0.19569 0.19745 0.19969 0.20098 0.20167 0.20825 0.21050 0.21163 0.21501 0.22161 0.22206 0.22424 0.23019 0.23152 0.23569 0.24084 0.24508 0.24641 0.24830 0.25054 0.25307 0.25638 0.25683 0.25899 0.26501 0.26619 0.27159 0.27419 0.27635 0.28197 0.28561 0.28756 0.29424 0.29692 0.30284 0.30603 0.31221 0.31472 0.31763 0.32114 0.32624 0.33007 0.33924 0.34051 0.34687 0.35152 0.35789 0.36114 0.36652 0.37929 0.38432 0.38865 0.40040 0.41099 0.41527 0.42113 0.43227 0.43824 0.44400 0.44912 0.46525 0.47413 0.48740 0.49715 0.51032 0.51562 0.51980 0.52090 0.52428 0.53381 0.54359 0.54712 0.55119 0.55416 0.55508 0.56333 0.56734 0.57309 0.58115 0.58481 0.58927 0.59383 0.59935 0.60875 0.61794 0.62929 0.63607 0.64067 0.65311 0.65324 0.67023 0.67265 0.67697 0.68089 0.68458 0.68879 0.69417 0.69960 0.70386 0.70677 0.71124 0.71490 0.71506 0.72065 0.72556 0.72960 0.73490 0.74362 0.74928 0.75508 0.76631 0.77283 0.77424 0.79085 0.79766 0.81512 0.82141 0.82450 0.82678 0.82889 0.83294 0.83655 0.84130 0.84366 0.85205 0.85546 0.85716 0.86698 0.86995 0.88036 0.88297 0.88402 0.89176 0.89691 0.92160 0.92963 0.95209 0.97066 0.98370 0.99392 0.99876 1.00137 1.00657 1.01104 1.01548 1.02590 1.03110 1.03768 1.04308 1.06406 1.06935 1.07992 1.08699 1.09226 1.11159 1.12085 1.13100 1.13242 1.13725 1.14313 1.16363 1.17613 1.19494 1.20684 1.23601 1.24320 1.26253 1.27191 1.29418 1.30634 1.31969 1.32756 1.34838 1.37069 1.39465 1.39918 1.44287 1.48332 1.49284 1.50303 1.50901 1.51318 1.51890 1.52370 1.53636 1.55474 1.55531 1.56109 1.56395 1.56753 1.57162 1.58334 1.59423 1.60757 1.62592 1.62913 1.63534 1.63906 1.64690 1.64870 1.65519 1.66402 1.67305 1.69647 1.69807 1.72624 1.73054 1.73792 1.74054 1.74440 1.75917 1.77520 1.78180 1.78243 1.80486 1.81077 1.81481 1.81611 1.83868 1.85989 1.86541 1.86958 1.88237 1.89072 1.91278 1.91792 1.92212 1.92331 1.92924 1.93765 1.94475 1.94899 1.95164 1.95506 1.95890 1.96680 1.98892 1.99263 2.00521 2.01989 2.02329 2.02744 2.03669 2.06389 2.07561 2.08139 2.08675 2.10008 2.11625 2.12458 2.15244 2.19550 2.28491 2.28851 2.29181 2.32221 2.32991 2.33107 2.33317 2.33822 2.39328 2.40060 2.40719 2.41161 2.42178 2.42296 2.47614 2.49658 2.50662 2.50943 2.51246 2.57746 2.59530 2.61927 2.62055 2.62860 2.64876 2.65308 2.66023 2.68290 2.68647 2.70204 2.70934 2.72899 2.73354 2.74953 2.75006 2.75294 2.75862 2.76390 2.76891 2.78409 2.79210 2.80392 2.81334 2.82335 2.82428 2.83203 2.83890 2.84010 2.84574 2.86327 2.87321 2.87942 2.89302 2.89876 2.90317 2.91394 2.91881 2.92407 2.93125 2.93392 2.96053 2.99619 3.08324 3.08955 3.10671 3.12435 3.13979 3.15390 3.20211 3.21974 3.27608 3.31395 3.33968 3.34384 3.36679 3.36941 3.49359 3.49829 3.52232 3.53216 3.57998 3.62396 3.62479 3.77950 3.78072 3.81059 3.82724 3.83260 3.96714 3.97796 3.97881 4.03480 4.03713 4.12898 4.12968 4.14289 4.14449 4.22201 4.83215 4.83427 5.06547 5.09358 5.13877 5.18828 5.25168 5.46392 7.22682 7.96688 7.98851 13.96568 14.04346 14.08456 17.36854 17.40570 17.46620 17.49651 17.51440 17.54595 23.56123 23.58773 23.84249 23.92734 23.93596 23.95237 23.95618 23.97726 24.05660 24.05858 24.08431 24.08669 24.18103 24.18422 49.91234 49.93426 163.35258 189.15379 189.17652 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 28 29 30 31 32 33 34 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.092483 0.031626 -0.453137 0.041549 -0.176565 1.736094 1.395923 -0.249895 -0.755562 -0.641950 -0.774391 -0.409026 -0.427689 -0.301033 -0.360857 -0.324263 -0.328479 -0.196963 -0.154971 0.166001 0.185264 0.149823 0.143829 0.175936 0.170543 0.156310 0.143177 0.183650 0.129284 0.129542 0.133210 0.130638 0.129810 0.130088 -0.00000 1.5866 -0.5205 0.1619 1.6776 -114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777 11.3516 -5.1034 -6.2482 7.6592 0.8579 -0.2777 46.7078 40.2983 3.1809 5.6533 -37.0870 2.4335 -3.5050 -6.7597 18.4203 -2.8489 -6446.9161 -1915.7051 -912.0725 129.9861 -4.4992 123.6962 5.3915 -12.0674 -12.8672 -1364.8669 -1172.9918 -461.9420 -27.9849 37.9656 14.2229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum edifenphos CONF226 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1831.0676473 RMSD=2.927e-09 PG=C01 [X(C14H15O2P1S2)] 0 0.4462105172 0.861265611 -1.0024187466 0 -0.9265318564 -2.193811044 -0.8949861335 0 -0.7701479659 -0.3937055084 0.2240831143 0 -2.271038642 0.1735319123 0.0761346576 0 -0.2957097202 -0.5320182611 1.6272993175 0 0.4098846158 2.3330495594 0.037183012 0 0.7611687699 -2.7973976637 -0.6850373967 0 -3.0697646151 0.5312827702 1.2463108983 0 -0.2313596597 3.4769849355 -0.4451447809 0 1.56973239 -2.926224972 -1.8168532326 0 1.0238855006 2.3427352217 1.2933201154 0 1.2380012931 -3.1754653394 0.5733342307 0 -2.8931305884 1.9981343733 1.5863771227 0 -0.2526809935 4.6351492764 0.3293880534 0 2.8591944266 -3.4384297139 -1.6885462571 0 0.9795978615 3.4995827638 2.0677391148 0 2.5338665923 -3.67129033 0.6923155127 0 0.3470653883 4.6467101133 1.5876927379 0 3.3435090554 -3.8085035841 -0.4350761097 0 -4.0947297302 0.3025817996 0.9524661547 0 -2.7829259486 -0.1090194641 2.0826071927 0 -0.7164473238 3.4531126284 -1.4133350982 0 1.1943668356 -2.6196845063 -2.7856444402 0 1.4992675346 1.445097764 1.6658664913 0 0.610599153 -3.0548770717 1.4466008835 0 -3.1395597977 2.6262214708 0.7281843707 0 -3.555763275 2.2635173178 2.4157072315 0 -1.8647707931 2.2082786122 1.8858279724 0 -0.7485533898 5.5227702623 -0.0468658241 0 3.4859009111 -3.5385877583 -2.5673834624 0 1.4440909047 3.5036922674 3.0472316842 0 2.9088017016 -3.9539277505 1.6694176445 0 0.3208512806 5.5455589587 2.1931708277 0 4.3493906411 -4.2004896079 -0.3362569122 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C14H15O2PS2)] 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4462,.8613,-1.0024;-.9265,-2.1938,-.895;-.7701,-.3937,.2241;-2.271,.1735,.0761;-.2957,-.532,1.6273;.4099,2.3331,.0372;.7612,-2.7974,-.685;-3.0698,.5313,1.2463;-.2314,3.477,-.4451;1.5697,-2.9262,-1.8169;1.0239,2.3427,1.2933;1.238,-3.1755,.5733;-2.8931,1.9981,1.5864;-.2527,4.6351,.3294;2.8592,-3.4384,-1.6885;.9796,3.4996,2.0677;2.5339,-3.6713,.6923;.3471,4.6467,1.5877;3.3435,-3.8085,-.4351;-4.0947,.3026,.9525;-2.7829,-.109,2.0826;-.7164,3.4531,-1.4133;1.1944,-2.6197,-2.7856;1.4993,1.4451,1.6659;.6106,-3.0549,1.4466;-3.1396,2.6262,.7282;-3.5558,2.2635,2.4157;-1.8648,2.2083,1.8858;-.7486,5.5228,-.0469;3.4859,-3.5386,-2.5674;1.4441,3.5037,3.0472;2.9088,-3.9539,1.6694;.3209,5.5456,2.1932;4.3494,-4.2005,-.3363; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/edifenphos/gaussian/gas/CONF226/o #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 edifenphos CONF226 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 28 29 30 31 32 33 34 32 32 31 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 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 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1014 A 900 A 900 1309 1014 81 81 1858.4143779707 34 34 34 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 -0.0380717009 0.000000 3.351038 0.000000 2.135132 2.125359 0.000000 3.003281 2.890517 1.611310 0.000000 3.067100 3.085679 1.487695 2.608800 0.000000 1.802287 4.811176 2.977012 3.442729 3.351857 0.000000 3.685885 1.804641 2.991516 4.312782 3.405266 5.192927 0.000000 4.186616 4.074891 2.681192 1.461253 2.995186 4.100770 5.430126 0.000000 2.758921 5.730929 3.964896 3.917247 4.513455 1.397291 6.356928 4.426593 0.000000 4.033694 2.760001 4.006759 5.286153 4.590674 5.695846 1.396918 6.546928 6.791658 0.000000 2.792647 5.401210 3.442373 4.128378 3.180736 1.398203 5.513972 4.476778 2.425783 6.142725 0.000000 4.405125 2.793710 3.448598 4.876100 3.232789 5.596157 1.397785 5.722738 6.888499 2.425935 5.569090 0.000000 4.375561 5.253292 3.476176 2.448878 3.626285 3.663616 6.442853 1.516080 3.660479 7.466488 3.943050 6.697659 0.000000 4.062555 6.970500 5.056505 4.903461 5.327856 2.413305 7.569657 5.061465 1.393449 8.068576 2.795344 7.955334 3.937746 0.000000 4.978016 4.063316 5.108877 6.517642 5.421760 6.502863 2.412398 7.715216 7.675971 1.393387 6.758828 2.795268 8.565664 8.884734 0.000000 4.083024 6.695208 4.649556 5.059223 4.251377 2.410089 6.875860 5.087523 2.789537 7.531887 1.392833 6.845165 4.181397 2.414516 8.110400 0.000000 5.270151 4.083727 4.677426 6.184614 4.328478 6.402546 2.408993 7.026323 7.748428 2.789374 6.229747 1.392575 7.898989 8.768894 2.414242 7.465183 0.000000 4.587821 7.387725 5.339793 5.398944 5.218616 2.785866 7.794326 5.359852 2.415628 8.392568 2.419306 7.937828 4.184952 1.393973 9.078217 1.395150 8.647134 0.000000 5.524759 4.588246 5.386790 6.902252 5.313442 6.822599 2.784474 7.924070 8.115302 2.415369 6.797481 2.418841 8.757796 9.209357 1.393809 8.078384 1.394762 9.195700 0.000000 4.975323 4.436500 3.473932 2.027427 3.947722 5.025146 5.989244 1.090506 5.191896 7.083816 5.520745 6.377976 2.172690 5.824149 8.326294 6.100283 7.732893 6.245359 8.611254 0.000000 4.570138 4.081497 2.754348 2.089927 2.563684 4.510155 5.239069 1.091629 5.075377 6.487532 4.596291 5.277201 2.167599 5.655356 7.559107 5.213331 6.549120 5.714783 7.586707 1.779737 0.000000 2.870243 5.674554 4.181152 3.923127 5.030283 2.151085 6.463950 4.598794 1.083177 6.788622 3.404068 7.190603 3.981606 2.156241 7.768804 3.872545 8.108972 3.400280 8.376832 5.189957 5.401919 0.000000 3.982040 2.873007 4.227619 5.291585 5.104190 5.754419 2.152160 6.660937 6.684311 1.083246 6.425934 3.404928 7.559528 8.026829 2.155370 7.813251 3.872511 8.523174 3.399599 7.105466 6.769208 6.512550 0.000000 2.927377 5.067951 3.257328 4.284780 2.670659 2.151238 4.906150 4.678369 3.402941 5.589523 1.081911 4.755154 4.427791 3.877103 6.078678 2.156958 5.309955 3.403528 5.951093 5.753876 4.574509 4.292202 6.035840 0.000000 4.621785 2.930399 3.237722 4.539233 2.686794 5.572836 2.152405 5.142542 6.852213 3.403913 5.415581 1.082021 6.150495 7.818563 3.877169 6.594158 2.155892 7.707386 3.402566 5.801450 4.538567 7.231474 4.294424 4.592122 0.000000 4.355204 5.546611 3.871458 2.682384 4.344004 3.627945 6.828508 2.159188 3.249327 7.712607 4.211178 7.269566 1.091657 3.539618 8.865982 4.418668 8.476303 4.120399 9.208097 2.522291 3.072978 3.337863 7.658292 4.877809 6.845049 0.000000 5.446622 6.143397 4.429865 3.390008 4.366298 4.624778 7.339168 2.145768 4.550674 8.433190 4.715847 7.480444 1.094211 4.570308 9.513610 4.713644 8.676152 4.647288 9.622700 2.505360 2.517372 4.913086 8.571083 5.175462 6.825179 1.775532 0.000000 3.936629 5.290710 3.275655 2.753223 3.168283 2.933788 6.209807 2.161783 3.116261 7.201999 2.951860 6.350947 1.091492 3.303186 8.183967 3.129056 7.439208 3.305609 8.289418 3.078240 2.500320 3.708468 7.381748 3.456527 5.832768 1.771977 1.772929 0.000000 4.906136 7.765089 5.922716 5.563042 6.298282 3.394608 8.480078 5.654668 2.147406 8.938279 3.879467 8.943732 4.437314 1.084125 9.798677 3.398727 9.790374 2.153983 10.196487 6.280599 6.355343 2.480273 8.807691 4.961206 8.812138 3.835050 4.956554 3.995886 0.000000 5.572032 4.906618 5.983019 7.342368 6.398078 7.121922 3.393634 8.607256 8.218283 2.147088 7.453624 3.879306 9.412814 9.443424 1.084042 8.792142 3.398473 9.701343 2.154035 9.198363 8.525406 8.238655 2.478538 6.834050 4.961190 9.631322 10.396184 9.027029 10.314641 0.000000 4.937393 7.322737 5.297427 5.806856 4.618449 3.391221 7.355267 5.696791 3.873570 8.063432 2.144901 7.125573 4.817914 3.397926 8.521923 1.084056 7.629785 2.154114 8.318802 6.731544 5.643568 4.956525 8.460529 2.479723 6.802320 5.211314 5.189932 3.738385 4.296255 9.235074 0.000000 6.032342 4.938012 5.319666 6.812138 4.688297 6.959516 3.390184 7.485946 8.339691 3.873418 6.583489 2.144522 8.312422 9.250021 3.397664 7.709430 1.084061 8.974416 2.153837 8.226867 6.881120 8.803979 4.956518 5.579989 2.477837 8.987044 9.000232 7.797860 10.301926 4.296049 7.723979 0.000000 5.671870 8.425588 6.351571 6.329171 6.134925 3.869939 8.836452 6.126646 3.397741 9.455745 3.400304 8.917472 4.825153 2.152085 10.110537 2.153067 9.596891 1.084076 10.175590 6.966026 6.451350 4.296650 9.603272 4.298895 8.637640 4.758483 5.084236 4.001105 2.482319 10.733226 2.481997 9.859617 0.000000 6.426504 5.672239 6.404316 7.945578 6.236200 7.638475 3.868546 8.940808 8.940847 3.397413 7.518530 3.399820 9.724895 9.984521 2.151768 8.742186 2.152705 9.899148 1.084074 9.656170 8.570938 9.241236 4.295651 6.633578 4.297624 10.189279 10.575829 9.199227 10.982466 2.482268 8.901864 2.481697 10.844934 0.000000 C14H15O2PS2 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 0 0 0 0 0 0 0 295.2523609999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-.7064,-1.2408;-1.9199,1.6578,-.6936;-.0695,.9273,.0544;.916,2.1241,-.3848;-.0325,.5949,1.504;1.9874,-1.1446,-.528;-2.9867,.3019,-.1642;1.7779,2.7968,.5847;3.1368,-.9694,-1.303;-3.6337,-.4589,-1.1408;2.0794,-1.6661,.7661;-3.203,.0453,1.1927;3.1382,2.1302,.6442;4.3805,-1.323,-.7835;-4.5028,-1.4783,-.7573;3.3296,-1.9977,1.2829;-4.0614,-.9862,1.5647;4.4795,-1.8318,.5105;-4.7154,-1.745,.5941;1.8433,3.8225,.2201;1.2884,2.7914,1.5604;3.0549,-.5506,-2.2985;-3.4503,-.2591,-2.1895;1.1854,-1.7778,1.3651;-2.6832,.6282,1.9416;3.598,2.1012,-.3455;3.7921,2.6931,1.3172;3.056,1.1081,1.0183;5.2714,-1.1888,-1.3866;-5.0049,-2.068,-1.5158;3.4029,-2.3898,2.2909;-4.2209,-1.1938,2.6167;5.449,-2.0969,.9168;-5.3868,-2.5429,.8905; 0.5302607 0.1864256 0.1634539 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= 900 RedAO= T EigKep= 1.24D-06 NBF= 900 NBsUse= 900 1.00D-06 EigRej= -1.00D+00 NBFU= 900 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= 993 993 993 993 993 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1831.07200900460 -1831.15819546893 -0.086186464324 -1831.15489657367 0.003298895253 -1831.16036553514 -0.005468961469 -1831.16044763461 -0.000082099467 -1831.16047244132 -0.000024806710 -1831.16047392568 -0.000001484360 -1831.16047415091 -0.000000225231 -1831.16047418405 -0.000000033137 -1831.16047418689 -0.000000002844 -1831.16047418693 -0.000000000040 -1831.16047418712 -0.000000000186 -1831.16047418709 0.000000000027 -1831.16047419 13 1.826078703470e+03 -8.037399558661e+03 2.521784074734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244642819 LenY= 4243613609 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. PT24870.300S 2022-12-14T20:01:35.000 -88.86450 -88.86035 -77.16281 -19.15850 -19.09087 -10.23568 -10.21787 -10.21754 -10.18998 -10.18831 -10.18814 -10.18754 -10.18671 -10.18620 -10.18557 -10.18504 -10.18491 -10.18393 -10.16588 -7.95004 -7.94590 -6.64298 -5.91305 -5.91034 -5.90907 -5.90620 -5.90491 -5.90058 -4.80540 -4.80511 -4.80308 -1.06069 -0.97224 -0.87582 -0.87401 -0.80187 -0.79034 -0.77066 -0.76172 -0.75959 -0.72477 -0.70579 -0.65032 -0.62094 -0.61913 -0.60582 -0.59848 -0.56036 -0.52709 -0.52291 -0.49467 -0.48266 -0.47090 -0.46841 -0.46436 -0.46094 -0.44940 -0.43676 -0.43462 -0.42735 -0.42194 -0.41032 -0.40525 -0.39824 -0.38352 -0.37415 -0.37085 -0.36175 -0.35990 -0.34964 -0.34634 -0.34195 -0.32463 -0.31056 -0.30766 -0.27715 -0.27239 -0.26858 -0.26654 -0.25998 -0.24248 -0.05381 -0.03195 -0.02947 -0.02637 -0.01200 -0.00835 0.00278 0.00743 0.00909 0.01611 0.02008 0.02490 0.02691 0.03337 0.03628 0.03789 0.04444 0.04904 0.05124 0.05403 0.05612 0.05849 0.06518 0.06586 0.07121 0.07363 0.08238 0.08434 0.08496 0.08901 0.09289 0.09350 0.09594 0.10474 0.10669 0.11290 0.11318 0.11756 0.11920 0.12290 0.12457 0.12709 0.13026 0.13413 0.13877 0.14066 0.14670 0.14754 0.15037 0.15482 0.16102 0.16124 0.16331 0.16581 0.16819 0.17171 0.17427 0.17726 0.17854 0.18115 0.18159 0.18493 0.18783 0.19035 0.19077 0.19287 0.19492 0.19788 0.20271 0.20453 0.20715 0.21165 0.21451 0.21747 0.21999 0.22088 0.22308 0.22937 0.23563 0.23604 0.23878 0.23922 0.24433 0.24499 0.24771 0.24889 0.25206 0.25649 0.25739 0.26081 0.26296 0.26896 0.27043 0.27425 0.27682 0.28074 0.28513 0.28747 0.28931 0.29792 0.29958 0.30050 0.30451 0.30898 0.31057 0.31205 0.31831 0.32305 0.32720 0.32807 0.33267 0.33593 0.33875 0.34261 0.34968 0.35367 0.36114 0.36815 0.37067 0.37742 0.38047 0.38596 0.39093 0.39603 0.39901 0.40128 0.40335 0.41706 0.41792 0.41962 0.42523 0.43052 0.43164 0.43865 0.44041 0.44872 0.45152 0.45577 0.46010 0.46664 0.46698 0.47112 0.47513 0.47863 0.48420 0.48580 0.48974 0.49418 0.49651 0.50099 0.50283 0.50509 0.51036 0.51684 0.52980 0.53410 0.53754 0.54100 0.54373 0.54483 0.54882 0.55039 0.55596 0.55758 0.56087 0.56401 0.56637 0.56942 0.57433 0.57797 0.57868 0.58119 0.58532 0.58823 0.59101 0.59336 0.60028 0.60165 0.60589 0.60612 0.60835 0.61058 0.61470 0.62111 0.62248 0.62737 0.62933 0.63478 0.64201 0.64496 0.64823 0.65248 0.66201 0.66850 0.67171 0.68019 0.68401 0.68522 0.68759 0.69344 0.70570 0.71171 0.71272 0.71748 0.72573 0.72804 0.73070 0.73781 0.74279 0.74534 0.75424 0.75736 0.76236 0.77236 0.77917 0.78355 0.79135 0.79522 0.80338 0.80673 0.81257 0.81405 0.81931 0.82359 0.82946 0.83196 0.84000 0.84857 0.85663 0.86612 0.87498 0.88171 0.89704 0.90225 0.91274 0.91812 0.92399 0.93020 0.93649 0.94160 0.95041 0.95403 0.95952 0.97398 0.97662 0.98143 0.98397 0.98934 1.00205 1.01052 1.01497 1.01945 1.03261 1.04515 1.04834 1.05152 1.05417 1.07088 1.07199 1.08153 1.08463 1.08943 1.09103 1.09875 1.10794 1.10889 1.11215 1.11763 1.12250 1.12788 1.13120 1.13733 1.14048 1.14303 1.15350 1.16259 1.16409 1.16863 1.17371 1.17548 1.18245 1.18312 1.18951 1.19153 1.19574 1.20228 1.20400 1.21056 1.21494 1.21773 1.21994 1.22148 1.23280 1.23447 1.24149 1.24676 1.24913 1.25365 1.25760 1.25970 1.26653 1.26900 1.27746 1.27919 1.28323 1.28571 1.29392 1.29744 1.29979 1.30610 1.31217 1.31895 1.32124 1.32501 1.32935 1.33164 1.33455 1.33919 1.34556 1.34746 1.34800 1.35223 1.35674 1.36237 1.36865 1.36918 1.37903 1.38075 1.38706 1.39209 1.39286 1.39892 1.39997 1.40855 1.41457 1.41527 1.42177 1.42721 1.43119 1.43371 1.43902 1.44683 1.45685 1.46669 1.47343 1.47911 1.48766 1.49208 1.49827 1.50592 1.51927 1.52570 1.52937 1.53454 1.54165 1.55150 1.55187 1.56780 1.58226 1.58738 1.60255 1.61758 1.62656 1.63209 1.63835 1.65552 1.65599 1.66098 1.66602 1.67492 1.67871 1.68408 1.68918 1.70013 1.70971 1.72416 1.75229 1.77469 1.78320 1.79955 1.80195 1.81685 1.84004 1.85016 1.85405 1.86162 1.87055 1.87303 1.87723 1.89649 1.89881 1.90992 1.91381 1.91901 1.92714 1.93135 1.93912 1.94731 1.95044 1.96079 1.96476 1.98328 1.98472 1.99491 1.99972 2.01134 2.01385 2.02129 2.02803 2.03542 2.04048 2.04149 2.06904 2.07114 2.08438 2.08564 2.09580 2.11004 2.12333 2.12914 2.13517 2.14176 2.15585 2.16401 2.17293 2.18226 2.20780 2.22118 2.23265 2.24388 2.25113 2.26628 2.28477 2.30673 2.31191 2.32028 2.33900 2.34731 2.36547 2.39138 2.39673 2.40150 2.41062 2.41440 2.43316 2.44625 2.47352 2.47872 2.49734 2.50576 2.52187 2.52581 2.53228 2.55524 2.56083 2.57326 2.62060 2.62578 2.63868 2.65190 2.66050 2.66674 2.68845 2.70446 2.72056 2.75056 2.77178 2.77374 2.78314 2.79141 2.79338 2.79541 2.80441 2.80599 2.81307 2.82827 2.84405 2.85259 2.85925 2.86332 2.86635 2.87223 2.88208 2.88523 2.88587 2.88822 2.89305 2.90136 2.91309 2.91897 2.92866 2.93384 2.94355 2.94733 2.96075 2.97322 2.97727 2.98376 3.00623 3.02825 3.05274 3.05930 3.07439 3.08681 3.10392 3.10941 3.11436 3.12861 3.15112 3.16262 3.17663 3.18849 3.19907 3.20458 3.20702 3.21797 3.23410 3.24572 3.24783 3.25103 3.25402 3.25917 3.26098 3.26981 3.28103 3.28462 3.28983 3.29525 3.29817 3.30726 3.34468 3.35206 3.35501 3.37277 3.38010 3.39489 3.39944 3.40843 3.41339 3.41617 3.41867 3.42244 3.43929 3.44318 3.45492 3.45825 3.53277 3.53824 3.54220 3.55945 3.56505 3.57346 3.58189 3.59589 3.60091 3.61160 3.61449 3.62088 3.63885 3.64369 3.65662 3.66119 3.66532 3.67010 3.67607 3.68016 3.70176 3.71828 3.73585 3.74175 3.75002 3.76867 3.78345 3.78594 3.78724 3.78942 3.80839 3.81178 3.81858 3.82751 3.84666 3.86947 3.87456 3.92788 3.92962 3.98884 4.00063 4.01393 4.08785 4.14683 4.15608 4.15865 4.17588 4.17838 4.18136 4.18441 4.21403 4.21609 4.23136 4.23476 4.24803 4.25694 4.26754 4.27702 4.29137 4.31221 4.31745 4.32197 4.32529 4.32689 4.33195 4.34135 4.34891 4.35882 4.36132 4.36982 4.37415 4.38473 4.38657 4.41320 4.43170 4.44758 4.44869 4.45883 4.46477 4.46752 4.46842 4.51409 4.51878 4.52834 4.53892 4.55005 4.55083 4.57977 4.58050 4.60383 4.60888 4.61434 4.62140 4.62813 4.63729 4.67786 4.69056 4.71088 4.71545 4.73106 4.73800 4.74198 4.76106 4.76661 4.79706 4.80219 4.81371 4.84236 4.86481 4.89076 4.89911 4.97292 4.98814 5.00022 5.00640 5.02064 5.02457 5.08672 5.11643 5.12707 5.15152 5.19675 5.23586 5.25233 5.25533 5.26924 5.28556 5.29865 5.30220 5.30558 5.37597 5.38455 5.42238 5.44624 5.49035 5.51354 5.54495 5.55219 5.59321 5.61870 5.69059 5.75488 5.75932 5.77601 5.79629 5.81151 5.86340 5.86653 5.89971 5.92387 5.92524 5.92935 5.93110 5.95731 5.95899 6.04695 6.19543 6.20644 6.21412 6.36799 6.62093 6.62417 7.08449 7.09193 7.09775 7.10387 7.12294 7.12901 7.15395 7.15810 7.16183 7.17501 7.20773 7.21452 7.22247 7.23422 7.27848 7.28550 7.29562 7.30397 7.30501 7.32058 7.33284 7.35509 7.41039 7.41267 7.41361 7.43111 7.43761 7.44703 7.44793 7.47051 7.47618 7.48437 7.51010 7.54433 7.62477 7.62711 7.63228 7.63641 7.71320 7.76492 7.78061 7.85601 7.85829 7.87920 7.88330 7.89646 7.90414 7.90573 7.92197 7.93805 7.94668 7.94729 7.96951 7.97331 7.97353 8.11294 8.22389 8.24447 8.24652 8.25593 8.25959 8.26357 8.26574 8.27409 8.38554 8.41652 8.41801 8.46943 8.47211 8.57826 8.58787 9.36951 9.37249 14.16584 14.25305 14.31864 14.39896 14.43127 14.45292 14.45952 14.52447 14.53717 14.56429 14.71989 14.88799 15.08855 17.59768 17.63117 17.79277 17.84628 17.94169 17.99186 23.86361 23.89049 24.23782 24.49291 24.93071 24.93316 24.93698 24.94070 25.35252 25.35656 25.38609 25.38964 25.78519 25.78891 50.10597 50.18357 164.13155 189.51537 189.54845 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 28 29 30 31 32 33 34 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.888120 -0.470355 1.161359 -0.421825 -0.535819 2.293101 1.443191 0.072751 -0.684062 -0.383405 -1.053020 -0.545696 -0.495065 -0.219539 -0.275017 -0.299004 -0.255777 -0.332092 -0.367228 0.153313 0.170600 0.146568 0.145444 0.153864 0.149069 0.155659 0.149920 0.225433 0.134520 0.132992 0.136686 0.133562 0.133938 0.134055 -0.00000 1.5126 -0.4525 0.0557 1.5798 -114.4834 -130.0403 -131.4330 7.3306 0.7851 -0.5325 10.8355 -4.7214 -6.1141 7.3306 0.7851 -0.5325 43.7848 41.2137 3.1465 5.4199 -34.5071 2.4444 -3.2137 -5.7427 16.7598 -2.8406 -6456.9195 -1909.4688 -911.2360 123.0884 -4.2726 117.8068 3.1981 -11.5305 -12.6416 -1366.5970 -1177.7386 -461.2732 -27.4267 35.8367 13.7839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2022-12-14T00:00:00.000 0 Single Point edifenphos CONF226 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1831.1604742 RMSD=2.440e-09 Dipole=-0.0294415,0.6024779,0.1498294 Quadrupole=1.2037246,2.3404991,-3.5442237,-7.4751249,-2.0710688,3.0384242 PG=C01 [X(C14H15O2P1S2)] 0 0.4462105172 0.861265611 -1.0024187466 0 -0.9265318564 -2.193811044 -0.8949861335 0 -0.7701479659 -0.3937055084 0.2240831143 0 -2.271038642 0.1735319123 0.0761346576 0 -0.2957097202 -0.5320182611 1.6272993175 0 0.4098846158 2.3330495594 0.037183012 0 0.7611687699 -2.7973976637 -0.6850373967 0 -3.0697646151 0.5312827702 1.2463108983 0 -0.2313596597 3.4769849355 -0.4451447809 0 1.56973239 -2.926224972 -1.8168532326 0 1.0238855006 2.3427352217 1.2933201154 0 1.2380012931 -3.1754653394 0.5733342307 0 -2.8931305884 1.9981343733 1.5863771227 0 -0.2526809935 4.6351492764 0.3293880534 0 2.8591944266 -3.4384297139 -1.6885462571 0 0.9795978615 3.4995827638 2.0677391148 0 2.5338665923 -3.67129033 0.6923155127 0 0.3470653883 4.6467101133 1.5876927379 0 3.3435090554 -3.8085035841 -0.4350761097 0 -4.0947297302 0.3025817996 0.9524661547 0 -2.7829259486 -0.1090194641 2.0826071927 0 -0.7164473238 3.4531126284 -1.4133350982 0 1.1943668356 -2.6196845063 -2.7856444402 0 1.4992675346 1.445097764 1.6658664913 0 0.610599153 -3.0548770717 1.4466008835 0 -3.1395597977 2.6262214708 0.7281843707 0 -3.555763275 2.2635173178 2.4157072315 0 -1.8647707931 2.2082786122 1.8858279724 0 -0.7485533898 5.5227702623 -0.0468658241 0 3.4859009111 -3.5385877583 -2.5673834624 0 1.4440909047 3.5036922674 3.0472316842 0 2.9088017016 -3.9539277505 1.6694176445 0 0.3208512806 5.5455589587 2.1931708277 0 4.3493906411 -4.2004896079 -0.3362569122