Gaussian 16 GINC-HAMILTON15 APULGAR Optimization Terbufos CONF563 gas EM64L-G16RevC.01 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 488 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C9H21O2PS3)] C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 267.2638609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9605,.4283,1.1752;.1209,-1.0776,-.7919;-2.5939,.1749,-2.115;-1.6252,.019,-.4718;-2.3437,-.6692,.7838;-1.1824,1.3551,.2831;3.6042,-.076,.5179;3.5148,-.5455,-.9279;4.4365,1.2019,.6007;4.2178,-1.1552,1.4021;.9127,-.9972,.8589;-3.0916,-1.8785,.6005;-.5382,2.3974,-.4634;-4.5736,-1.5898,.5846;-.2045,3.5199,.4863;4.52,-.7227,-1.3182;2.9659,-1.4825,-1.0273;3.0277,.1939,-1.5623;4.4897,1.5844,1.6211;4.0275,1.9868,-.0362;5.4568,.9987,.2699;4.3139,-.8164,2.4331;3.6247,-2.0711,1.404;5.2128,-1.4207,1.0366;1.4769,-1.9234,.9689;.1409,-1.0081,1.6271;-2.7873,-2.3879,-.3183;-2.825,-2.5261,1.4365;.3716,2.0045,-.9254;-1.2071,2.7343,-1.259;-4.8399,-.9712,-.2709;-5.129,-2.5256,.515;-4.8854,-1.0801,1.4956;.486,3.1873,1.26;.2718,4.3301,-.0661;-1.0994,3.9188,.9627; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5807374/Gau-1958511.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5807374/" chk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/gas/CONF563/opt-b3lyp #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 Terbufos CONF563 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 -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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8407 1.7972 2.0866 1.8326 1.9138 1.602 1.5972 1.4337 1.4348 1.5228 1.5273 1.5241 1.0928 1.0904 1.0892 1.091 1.0903 1.0917 1.0895 1.0911 1.0928 1.0901 1.089 1.5099 1.0937 1.0906 1.5077 1.0934 1.0926 1.0888 1.0905 1.0895 1.089 1.0901 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.9145 101.5541 109.5499 105.649 106.2723 118.7458 118.552 96.5053 119.7459 119.0925 111.7817 103.7692 110.2627 109.9647 110.8618 109.9808 109.5755 112.3964 111.7107 106.93 108.2684 107.7627 111.7514 111.4845 109.6986 108.1941 107.6439 107.9153 111.3627 112.1209 110.1593 107.8985 108.1601 106.9525 116.4407 110.7574 107.2756 106.0949 109.1947 106.685 110.6132 110.8011 105.9813 110.6862 111.1925 107.4277 108.2065 109.415 109.1441 110.4558 111.3842 108.2116 110.916 109.6621 111.197 108.2293 108.7387 108.0028 111.1308 109.3199 111.4818 108.0498 108.7851 107.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 53.5782 172.0349 -70.2231 -86.3766 34.928 150.9948 176.4541 -54.5353 47.2552 -87.0476 149.2107 34.574 -78.9501 44.4178 172.0954 75.502 -48.2561 -176.0705 -102.4438 20.6915 136.927 -178.8468 -58.4486 59.7884 173.3567 -67.904 53.3773 58.6569 177.3962 -61.3224 -63.1799 55.5594 176.8407 58.2521 -62.9672 177.5577 177.9548 56.7355 -62.7396 -59.6854 179.0953 59.6202 -57.4155 63.5967 -177.4225 178.2522 -60.7356 58.2452 56.4248 177.437 -63.5822 64.467 -176.0491 -56.6701 -58.7349 60.749 -179.872 -178.06 -58.5761 60.8029 61.7502 -179.0735 -59.7906 -57.9961 61.1801 -179.5369 -178.2799 -59.1036 60.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 503 A 488 A 764 503 1706.4957793011 36 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= 488 RedAO= T EigKep= 1.29D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Berny optimization. local minimum Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00366 0.00424 0.00447 0.00474 0.00635 0.00672 0.00742 0.00817 0.01110 0.01513 0.01531 0.02774 0.04767 0.05278 0.05366 0.05466 0.05479 0.05516 0.05674 0.05704 0.05724 0.05740 0.05792 0.05812 0.05841 0.05882 0.05898 0.05969 0.06929 0.07967 0.08870 0.11255 0.11491 0.12214 0.12505 0.13536 0.13609 0.13812 0.14339 0.15562 0.15772 0.15917 0.15982 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16009 0.16013 0.16022 0.16044 0.16274 0.16346 0.16650 0.17267 0.17799 0.21502 0.21586 0.21865 0.22804 0.23356 0.24121 0.24593 0.25117 0.25535 0.26898 0.29711 0.29965 0.30179 0.31396 0.31567 0.34004 0.34380 0.34413 0.34464 0.34513 0.34530 0.34581 0.34649 0.34694 0.34718 0.34762 0.34782 0.34793 0.34849 0.34862 0.34875 0.34881 0.34896 0.34935 0.34963 0.35301 0.36549 0.39313 0.39816 0.40758 0.44028 0.50671 0.51357 -2.23645924e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A58 A59 A60 A61 A62 A63 A64 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 3.54328 3.43601 4.01627 3.51997 3.66715 3.05108 3.04077 2.75118 2.74975 2.89637 2.90315 2.89810 2.07035 2.06329 2.06221 2.06602 2.06498 2.06813 2.06301 2.06542 2.07039 2.05871 2.05816 2.86410 2.06582 2.06273 2.85855 2.06624 2.06600 2.06203 2.06754 2.06372 2.06217 2.06682 2.06344 1.81282 1.74299 1.93779 1.83436 1.85315 2.06477 2.06977 1.67168 2.10957 2.10802 1.94458 1.81333 1.92651 1.92279 1.93240 1.92101 1.90775 1.95377 1.94592 1.87439 1.89441 1.88533 1.94660 1.94306 1.90813 1.89373 1.88332 1.88709 1.94001 1.95308 1.91455 1.88961 1.89327 1.87107 2.05924 1.92814 1.86403 1.84064 1.87936 1.88644 1.91391 1.91635 1.83653 1.94548 1.95366 1.89467 1.86867 1.89203 1.89366 1.94260 1.95711 1.90773 1.92533 1.91699 1.92713 1.89761 1.90002 1.89620 1.92507 1.91220 1.93147 1.89704 1.90209 1.89538 0.96995 3.03974 -1.18453 -1.50867 0.60973 2.65724 -3.13033 -0.87817 0.88063 -1.50495 2.61552 0.60443 -1.45357 0.72058 2.93586 1.27292 -0.92100 -3.13266 -1.83810 0.30509 2.34100 3.13647 -1.04923 1.02078 3.03526 -1.17348 0.94078 1.03224 3.10669 -1.06223 -1.09680 0.97765 3.09191 1.02462 -1.09339 3.10597 3.10932 0.99132 -1.09251 -1.03809 3.12709 1.04326 -1.00074 1.11435 -3.09450 3.12091 -1.04718 1.02716 0.99083 3.10592 -1.10293 1.11822 -3.07352 -0.98270 -1.00762 1.08382 -3.10854 -3.13354 -1.04210 1.04873 1.06811 -3.12753 -1.03805 -0.99676 1.09079 -3.10292 -3.13999 -1.05245 1.03703 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 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2.74977 2.89637 2.90315 2.89810 2.07035 2.06329 2.06221 2.06602 2.06497 2.06813 2.06301 2.06542 2.07038 2.05871 2.05816 2.86410 2.06581 2.06272 2.85855 2.06624 2.06599 2.06203 2.06754 2.06372 2.06216 2.06682 2.06344 1.81280 1.74296 1.93780 1.83434 1.85312 2.06478 2.06978 1.67167 2.10959 2.10801 1.94458 1.81333 1.92650 1.92279 1.93239 1.92102 1.90774 1.95377 1.94592 1.87439 1.89442 1.88534 1.94661 1.94306 1.90813 1.89373 1.88332 1.88710 1.94000 1.95308 1.91455 1.88960 1.89328 1.87108 2.05923 1.92815 1.86404 1.84063 1.87934 1.88646 1.91390 1.91635 1.83651 1.94549 1.95367 1.89469 1.86867 1.89202 1.89364 1.94262 1.95712 1.90773 1.92532 1.91700 1.92712 1.89761 1.90002 1.89621 1.92507 1.91220 1.93146 1.89705 1.90209 1.89537 0.96991 3.03971 -1.18456 -1.50867 0.60971 2.65726 -3.13056 -0.87838 0.88039 -1.50497 2.61551 0.60441 -1.45380 0.72038 2.93567 1.27307 -0.92085 -3.13253 -1.83815 0.30505 2.34096 3.13645 -1.04922 1.02077 3.03524 -1.17350 0.94076 1.03222 3.10667 -1.06226 -1.09684 0.97761 3.09187 1.02454 -1.09347 3.10588 3.10925 0.99124 -1.09259 -1.03816 3.12702 1.04318 -1.00082 1.11426 -3.09458 3.12085 -1.04726 1.02709 0.99075 3.10583 -1.10301 1.11824 -3.07350 -0.98267 -1.00761 1.08383 -3.10852 -3.13355 -1.04211 1.04873 1.06809 -3.12753 -1.03807 -0.99678 1.09078 -3.10295 -3.14004 -1.05248 1.03698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001059 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.271418e-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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.875 1.8183 2.1253 1.8627 1.9406 1.6146 1.6091 1.4559 1.4551 1.5327 1.5363 1.5336 1.0956 1.0918 1.0913 1.0933 1.0927 1.0944 1.0917 1.093 1.0956 1.0894 1.0891 1.5156 1.0932 1.0915 1.5127 1.0934 1.0933 1.0912 1.0941 1.0921 1.0913 1.0937 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8668 99.866 111.027 105.101 106.1775 118.3026 118.589 95.7803 120.8696 120.7807 111.416 103.8962 110.3809 110.1677 110.7181 110.0659 109.3059 111.9429 111.4932 107.3944 108.5418 108.0216 111.5321 111.3294 109.328 108.5026 107.9064 108.1224 111.1544 111.9033 109.6955 108.2665 108.4765 107.2044 117.9857 110.4742 106.8009 105.4606 107.6793 108.085 109.6589 109.7986 105.2252 111.4678 111.9367 108.5568 107.067 108.4053 108.4986 111.3026 112.1343 109.305 110.3133 109.8356 110.4162 108.7251 108.8629 108.6445 110.2982 109.561 110.6652 108.6923 108.9816 108.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 55.5741 174.1643 -67.8686 -86.4402 34.9348 152.2489 -179.3546 -50.3157 50.4562 -86.2274 149.8585 34.6314 -83.2834 41.2865 168.2126 72.9328 -52.7695 -179.4884 -105.3156 17.4806 134.1294 179.7065 -60.1163 58.4864 173.9074 -67.2354 53.9029 59.1433 178.0005 -60.8613 -62.842 56.0152 177.1534 58.7065 -62.6464 177.959 178.1512 56.7983 -62.5963 -59.4782 179.1689 59.7743 -57.3382 63.8477 -177.3016 178.8152 -59.9989 58.8518 56.7703 177.9562 -63.1932 64.0695 -176.0999 -56.3043 -57.7324 62.0982 -178.1062 -179.5384 -59.7078 60.0878 61.1982 -179.1941 -59.476 -57.1102 62.4975 -177.7844 -179.9084 -60.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0433034820 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9605,.4283,1.1752;.1209,-1.0776,-.7919;-2.5939,.1749,-2.115;-1.6252,.019,-.4718;-2.3437,-.6692,.7838;-1.1824,1.3551,.2831;3.6042,-.076,.5179;3.5148,-.5455,-.9279;4.4365,1.2019,.6007;4.2178,-1.1552,1.402;.9127,-.9972,.8589;-3.0916,-1.8785,.6005;-.5382,2.3974,-.4634;-4.5736,-1.5898,.5846;-.2045,3.5199,.4863;4.52,-.7227,-1.3182;2.9659,-1.4825,-1.0273;3.0277,.1939,-1.5623;4.4897,1.5844,1.6211;4.0275,1.9867,-.0362;5.4568,.9987,.2699;4.3139,-.8164,2.4331;3.6247,-2.0711,1.404;5.2128,-1.4207,1.0366;1.4769,-1.9234,.9689;.1409,-1.0081,1.6271;-2.7873,-2.3879,-.3183;-2.825,-2.5261,1.4365;.3716,2.0045,-.9254;-1.2071,2.7343,-1.259;-4.8399,-.9712,-.2709;-5.129,-2.5256,.5149;-4.8854,-1.0801,1.4957;.486,3.1873,1.26;.2718,4.3301,-.0661;-1.0994,3.9188,.9627; 0.000000 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0.000000 C9H21O2PS3 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0839,.0176,-.8986;.1393,-.9312,1.1292;3.0438,.6706,1.6193;1.7389,.1744,.2714;2.2348,-.7095,-.9854;1.0589,1.3384,-.6072;-3.6227,-.4067,.085;-3.3285,-.4624,1.5882;-4.5879,.748,-.2234;-4.218,-1.734,-.4008;-.8818,-1.2505,-.3957;3.1669,-1.8126,-.8014;.4215,2.4789,.0332;4.5408,-1.407,-1.2964;-.1005,3.3729,-1.0697;-4.2667,-.6041,2.1359;-2.6716,-1.2959,1.8448;-2.8582,.4582,1.9379;-4.7878,.8285,-1.2952;-4.1899,1.7032,.1278;-5.5408,.569,.2841;-4.4497,-1.6951,-1.4669;-3.5389,-2.5728,-.2282;-5.1421,-1.947,.1479;-1.3831,-2.2008,-.2157;-.1958,-1.383,-1.2312;3.1912,-2.1051,.2516;2.7518,-2.6385,-1.3819;-.3919,2.1104,.6643;1.1626,2.985,.6576;4.9337,-.5866,-.6936;5.2271,-2.256,-1.2238;4.4909,-1.0866,-2.3392;-.8377,2.8396,-1.6723;-.5773,4.2544,-.6318;.7149,3.7032,-1.7164; 0.6307416 0.2191397 0.1989858 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= 497 496 496 496 497 MxSgAt= 36 MxSgA2= 36. 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= 488 RedAO= T EigKep= 1.39D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 497 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 -1.17236998e+00 -6.19008061e-01 -4.55500110e-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 35 36 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004361056 0.009379797 0.007411029 0.004439910 -0.008513768 -0.009894565 -0.009245117 0.001424421 -0.012775249 0.001982541 -0.000868403 0.001934237 0.001553724 0.004885966 0.006677074 -0.001791546 0.000704778 0.007701118 0.003541860 -0.000690460 -0.000858442 0.000210635 -0.001938017 -0.005228415 0.003187286 0.004006658 0.000104484 0.002405497 -0.004097692 0.002624008 -0.000736719 -0.005554482 0.006038195 -0.004900735 -0.011158919 0.000343456 0.005079619 0.009228155 -0.006134426 -0.004134112 0.000466953 -0.000098786 0.000790127 0.002348919 0.002313307 0.001919955 -0.000191890 -0.000323474 -0.000547977 -0.001002022 0.000369105 -0.000678802 0.001111477 -0.000636708 -0.000053556 0.000339806 0.001703283 -0.000784262 0.001067839 -0.001142316 0.001651846 -0.000694792 -0.000583649 -0.000031598 0.000855429 0.001418110 -0.001031514 -0.001117223 -0.000266792 0.001786760 -0.000288068 -0.001032619 0.000557387 -0.000092305 -0.000628234 -0.001457982 0.000887392 -0.000392731 0.001294790 0.001201326 -0.000811804 0.000929812 0.000169781 0.001479901 0.000268953 -0.001535644 0.000496227 -0.001311013 -0.000197765 -0.000070359 0.000299552 0.001216396 -0.001156650 -0.001083631 -0.002435711 -0.000309697 0.000604812 0.001297319 0.001754184 0.000664983 -0.001605822 0.000993024 0.001119917 0.001756188 -0.001627275 -0.002140344 -0.000365617 0.000611448 0.012775249 0.003485962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2042.34333133235 -2042.34333222011 -0.000000887761 -2042.34333221789 0.000000002212 -2042.34333223179 -0.000000013894 -2042.34333223227 -0.000000000482 -2042.34333223221 0.000000000064 -2042.34333223232 -0.000000000116 -2042.34333223227 0.000000000053 -2042.34333223 8 2.037837558511e+03 -8.206977866402e+03 2.439310959444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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) PT52799.600S 2023-11-28T13:12:40.000 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 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.156135 0.462096 -0.134568 -0.482717 -0.026481 0.033163 0.357871 -0.504662 -0.553457 -0.590773 -0.743398 -0.184012 -0.250975 -0.482140 -0.537739 0.145828 0.141571 0.170170 0.159117 0.157193 0.146995 0.161662 0.132916 0.141319 0.199284 0.252875 0.202342 0.163618 0.190774 0.193192 0.171055 0.139745 0.151445 0.161871 0.143762 0.154924 -0.00000 -88.86067 -88.84738 -88.80906 -77.18972 -19.16089 -19.15941 -10.24115 -10.23973 -10.23431 -10.22745 -10.17623 -10.17533 -10.17298 -10.16835 -10.16713 -7.94733 -7.93376 -7.89692 -6.67213 -5.91091 -5.90737 -5.90137 -5.89778 -5.89392 -5.88735 -5.86130 -5.85371 -5.85331 -4.83417 -4.83390 -4.83222 -1.08450 -1.04291 -0.85021 -0.81190 -0.78741 -0.76369 -0.74245 -0.70958 -0.70577 -0.70330 -0.65857 -0.63286 -0.62729 -0.56960 -0.54734 -0.52944 -0.50342 -0.48850 -0.48345 -0.47276 -0.46386 -0.45817 -0.44414 -0.43803 -0.42593 -0.41441 -0.41326 -0.40266 -0.39895 -0.39746 -0.39064 -0.38367 -0.38069 -0.37227 -0.36605 -0.35513 -0.35312 -0.35106 -0.34135 -0.31857 -0.31461 -0.29979 -0.27194 -0.24894 -0.24448 -0.23377 -0.01964 -0.00936 -0.00342 0.00612 0.00850 0.01473 0.01739 0.02119 0.02285 0.02848 0.03266 0.03559 0.03748 0.04321 0.04808 0.04949 0.05205 0.05462 0.06034 0.06381 0.06582 0.07125 0.07304 0.07622 0.07912 0.08044 0.08343 0.08898 0.08994 0.09563 0.09913 0.10488 0.10793 0.10890 0.11137 0.11699 0.11856 0.12341 0.12743 0.12904 0.13320 0.13704 0.13721 0.14175 0.14722 0.15060 0.15191 0.15697 0.16130 0.16695 0.16868 0.17431 0.17851 0.18013 0.18669 0.18806 0.18948 0.19492 0.19597 0.20220 0.20535 0.20821 0.21294 0.21617 0.21858 0.22328 0.22553 0.22941 0.23079 0.23161 0.23678 0.24185 0.24523 0.24733 0.24976 0.25592 0.25656 0.26102 0.26725 0.26947 0.27564 0.28676 0.29390 0.29970 0.30494 0.31643 0.31710 0.31902 0.32658 0.33289 0.33595 0.34168 0.35275 0.35807 0.35953 0.36586 0.37042 0.37139 0.37735 0.38017 0.38587 0.38962 0.39621 0.39989 0.40357 0.41673 0.41847 0.43190 0.44107 0.44821 0.46267 0.47123 0.47874 0.48702 0.49687 0.49946 0.51732 0.52030 0.52911 0.53388 0.53584 0.54711 0.55510 0.55929 0.56772 0.57510 0.58365 0.59224 0.59880 0.60420 0.61107 0.62693 0.63216 0.63816 0.64176 0.64639 0.64754 0.65544 0.66331 0.66645 0.67265 0.67851 0.68366 0.68828 0.69334 0.70649 0.70786 0.70951 0.71828 0.72293 0.73179 0.74016 0.74741 0.75178 0.76391 0.76534 0.77156 0.77895 0.78557 0.79754 0.82089 0.82906 0.83799 0.84134 0.85105 0.85556 0.85668 0.87593 0.88429 0.88532 0.88974 0.90316 0.91877 0.93276 0.93521 0.95217 0.96140 0.96383 0.98253 1.00189 1.00254 1.00640 1.01373 1.02199 1.03138 1.05310 1.05986 1.08470 1.09468 1.11080 1.12569 1.13649 1.16366 1.18120 1.20464 1.21080 1.23009 1.24769 1.26011 1.27097 1.27481 1.29678 1.31245 1.33933 1.36345 1.36507 1.37425 1.43647 1.44656 1.44940 1.45541 1.45847 1.46265 1.46552 1.47215 1.48110 1.51525 1.52995 1.53351 1.53875 1.54199 1.54771 1.54948 1.55694 1.56189 1.56369 1.58722 1.59216 1.59995 1.60363 1.61028 1.62102 1.63619 1.64471 1.65361 1.65743 1.66171 1.66630 1.67222 1.67764 1.69027 1.69661 1.70320 1.71299 1.71877 1.72410 1.73027 1.73792 1.74725 1.76371 1.76624 1.78352 1.79859 1.80789 1.82105 1.82510 1.83006 1.84370 1.85947 1.86592 1.87973 1.89544 1.90721 1.93148 1.93829 1.95423 1.96428 1.98066 1.99166 2.00427 2.01375 2.03043 2.03608 2.05709 2.06762 2.08286 2.09417 2.09857 2.10877 2.12432 2.12617 2.17661 2.18004 2.18976 2.21768 2.23792 2.27917 2.28409 2.30303 2.30642 2.31405 2.34539 2.40715 2.41617 2.42665 2.45658 2.46847 2.47293 2.48297 2.48791 2.49306 2.50054 2.50983 2.51629 2.51670 2.52799 2.53252 2.54136 2.55043 2.55954 2.56973 2.57340 2.57826 2.58411 2.58979 2.59621 2.62389 2.63882 2.64319 2.64728 2.65688 2.67607 2.68324 2.68616 2.71167 2.73176 2.74387 2.76086 2.76869 2.77691 2.81374 2.84701 2.85704 2.86307 2.88700 2.90575 2.91128 2.93527 2.94783 2.99353 2.99890 3.01133 3.01869 3.06751 3.10130 3.12076 3.15128 3.15893 3.19795 3.25781 3.27107 3.27494 3.30778 3.43368 3.67100 3.70898 3.75721 3.76771 3.77430 3.80187 3.81017 3.81193 3.81350 3.81925 3.82027 3.82349 3.82732 3.86233 3.98664 4.01285 4.21718 4.22489 4.23083 4.23957 5.08605 5.09874 5.11077 5.13749 5.44491 5.52919 7.15375 7.95555 7.98893 8.01986 13.92719 13.98821 14.01210 17.35809 17.36109 17.38522 17.40913 17.45749 17.46927 17.51344 17.54681 17.57605 23.71934 23.79505 23.83819 23.86212 23.93506 23.96185 23.96609 23.96759 23.98032 49.89338 49.91496 163.28052 189.15003 189.18347 189.20973 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 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.173593 0.399237 -0.124339 -0.479947 -0.062631 0.030908 0.326921 -0.491610 -0.552296 -0.577965 -0.719631 -0.181696 -0.220636 -0.468199 -0.540078 0.145694 0.142743 0.165917 0.159435 0.157010 0.147401 0.161767 0.132047 0.142557 0.196257 0.257269 0.205119 0.164366 0.189040 0.190933 0.171395 0.141778 0.152476 0.164121 0.144556 0.156488 -0.00000 -1.22942802e+00 -5.93703097e-01 -4.76362467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1249 -1.5090 -1.2108 3.6753 -118.0551 -115.0321 -132.6533 -5.3656 -8.7332 2.0875 3.8584 6.8814 -10.7398 -5.3656 -8.7332 2.0875 -29.2635 10.3646 -15.1455 9.4947 -30.8744 -16.6952 -3.6228 -0.9607 -8.8240 4.3365 -5550.6147 -1567.6958 -958.7957 -88.7143 -110.8202 -27.6510 11.4127 -35.7016 1.0600 -1202.3183 -1134.8894 -430.7569 4.8907 -23.2290 -8.6418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2042.3433322 5.711E-9 2.239E-6 4.2738294,4.6196957,-8.8935251,3.2637651,-4.9121077,-3.9279229 C01 [X(C9H21O2P1S3)] 1.1607949 -0.3856575 0.7711819 -0.000002124 -0.000001102 -0.000001062 0.000007118 -0.000004276 -0.000000453 0.000004044 0.000000796 -0.000001110 -0.000009895 0.000006043 -0.000005172 -0.000002612 -0.000002992 0.000001691 0.000005371 -0.000001330 0.000005576 0.000000666 -0.000000804 -0.000000708 0.000000561 -0.000001773 -0.000000813 0.000000578 0.000002247 0.000002141 0.000000351 -0.000004016 0.000000834 0.000002587 0.000000822 0.000001386 0.000001486 0.000001624 -0.000002846 -0.000002132 0.000003855 -0.000000006 -0.000001754 0.000000052 -0.000000210 0.000003330 0.000000113 0.000003289 0.000000326 0.000000660 0.000002406 -0.000000672 0.000000416 0.000001146 0.000000254 0.000000086 0.000001842 -0.000000281 -0.000001360 0.000001650 0.000000054 -0.000001471 0.000001843 -0.000000284 -0.000001843 0.000002387 -0.000001354 -0.000000718 0.000000621 -0.000001368 -0.000000199 0.000000255 -0.000001468 -0.000000287 0.000000503 -0.000000689 -0.000000732 -0.000002209 -0.000001439 0.000001640 -0.000000921 -0.000001723 0.000001008 -0.000002304 -0.000000159 0.000001453 -0.000002802 0.000001725 -0.000001166 -0.000001265 0.000001252 0.000000296 0.000000892 0.000001182 0.000001245 -0.000002362 -0.000001325 0.000001321 -0.000002698 -0.000000415 0.000000933 -0.000002414 -0.000001281 -0.000000327 0.000000115 0.000000177 0.000000150 0.000000823 -0.000000083 -0.000000362 -0.000000043 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.922,.383,1.1859;.1428,-1.1105,-.9491;-2.7212,.1099,-2.1941;-1.6428,-.0167,-.5858;-2.2966,-.7011,.7223;-1.1943,1.3425,.1495;3.6301,-.0715,.5601;3.6044,-.4226,-.9316;4.4583,1.2017,.7904;4.2084,-1.231,1.3805;.9011,-1.0575,.7515;-3.1169,-1.8984,.6079;-.5231,2.4018,-.5885;-4.577,-1.5354,.7904;-.253,3.5227,.3907;4.6299,-.5758,-1.2854;3.0516,-1.3442,-1.1244;3.149,.3741,-1.5221;4.4645,1.4912,1.8446;4.0722,2.0386,.2033;5.4935,1.0206,.4851;4.2494,-.9804,2.4423;3.6195,-2.1447,1.2666;5.2244,-1.4554,1.0373;1.4806,-1.9758,.8398;.0898,-1.0987,1.4768;-2.9414,-2.3765,-.3594;-2.7612,-2.5659,1.3949;.4073,2.0003,-.9992;-1.173,2.7188,-1.4084;-4.9066,-.8754,-.0136;-5.1897,-2.4417,.7742;-4.7272,-1.0296,1.7465;.3984,3.1747,1.1941;.2403,4.3502,-.1269;-1.186,3.8893,.8236; Gaussian 16 GINC-HAMILTON15 APULGAR Optimization Terbufos CONF563 gas EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.922,.383,1.1859;.1428,-1.1105,-.9491;-2.7212,.1099,-2.1941;-1.6428,-.0167,-.5858;-2.2966,-.7011,.7223;-1.1943,1.3425,.1495;3.6301,-.0715,.5601;3.6044,-.4226,-.9316;4.4583,1.2017,.7904;4.2084,-1.231,1.3805;.9011,-1.0575,.7515;-3.1169,-1.8984,.6079;-.5231,2.4018,-.5885;-4.577,-1.5354,.7904;-.253,3.5227,.3907;4.6299,-.5758,-1.2854;3.0516,-1.3442,-1.1244;3.149,.3741,-1.5221;4.4645,1.4912,1.8446;4.0722,2.0386,.2033;5.4935,1.0206,.4851;4.2494,-.9804,2.4423;3.6195,-2.1447,1.2666;5.2244,-1.4554,1.0373;1.4806,-1.9758,.8398;.0898,-1.0987,1.4768;-2.9414,-2.3765,-.3594;-2.7612,-2.5659,1.3949;.4073,2.0003,-.9992;-1.173,2.7188,-1.4084;-4.9066,-.8754,-.0136;-5.1897,-2.4417,.7742;-4.7272,-1.0296,1.7465;.3984,3.1747,1.1941;.2403,4.3502,-.1269;-1.186,3.8893,.8236; Optimization Terbufos CONF563 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/G1/Terbufos/gaussian/gas/CONF563/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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.875 1.8183 2.1253 1.8627 1.9406 1.6146 1.6091 1.4559 1.4551 1.5327 1.5363 1.5336 1.0956 1.0918 1.0913 1.0933 1.0927 1.0944 1.0917 1.093 1.0956 1.0894 1.0891 1.5156 1.0932 1.0915 1.5127 1.0934 1.0933 1.0912 1.0941 1.0921 1.0913 1.0937 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8668 99.866 111.027 105.101 106.1775 118.3026 118.589 95.7803 120.8696 120.7807 111.416 103.8962 110.3809 110.1677 110.7181 110.0659 109.3059 111.9429 111.4932 107.3944 108.5418 108.0216 111.5321 111.3294 109.328 108.5026 107.9064 108.1224 111.1544 111.9033 109.6955 108.2665 108.4765 107.2044 117.9857 110.4742 106.8009 105.4606 107.6793 108.085 109.6589 109.7986 105.2252 111.4678 111.9367 108.5568 107.067 108.4053 108.4986 111.3026 112.1343 109.305 110.3133 109.8356 110.4162 108.7251 108.8629 108.6445 110.2982 109.561 110.6652 108.6923 108.9816 108.597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 55.5741 174.1643 -67.8686 -86.4402 34.9348 152.2489 -179.3546 -50.3157 50.4562 -86.2274 149.8585 34.6314 -83.2834 41.2865 168.2126 72.9328 -52.7695 -179.4884 -105.3156 17.4806 134.1294 179.7065 -60.1163 58.4864 173.9074 -67.2354 53.9029 59.1433 178.0005 -60.8613 -62.842 56.0152 177.1534 58.7065 -62.6464 177.959 178.1512 56.7983 -62.5963 -59.4782 179.1689 59.7743 -57.3382 63.8477 -177.3016 178.8152 -59.9989 58.8518 56.7703 177.9562 -63.1932 64.0695 -176.0999 -56.3043 -57.7324 62.0982 -178.1062 -179.5384 -59.7078 60.0878 61.1982 -179.1941 -59.476 -57.1102 62.4975 -177.7844 -179.9084 -60.3007 59.4174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00238 0.00269 0.00280 0.00387 0.00410 0.00440 0.00527 0.00773 0.00819 0.00949 0.01374 0.03031 0.03974 0.04389 0.04395 0.04463 0.04489 0.04494 0.04500 0.04529 0.04604 0.04637 0.04648 0.04699 0.04709 0.05795 0.06255 0.06319 0.06357 0.06579 0.07526 0.07977 0.09536 0.09632 0.10521 0.11080 0.11643 0.11697 0.11983 0.12017 0.12430 0.12481 0.12502 0.12538 0.12607 0.12996 0.13402 0.13472 0.13631 0.14225 0.14363 0.14434 0.14719 0.14922 0.14953 0.16088 0.16534 0.16663 0.16812 0.17025 0.17681 0.18138 0.18637 0.20020 0.22027 0.22693 0.24035 0.24215 0.27544 0.27652 0.27730 0.27948 0.29378 0.30959 0.31101 0.31500 0.32747 0.32875 0.32888 0.33059 0.33121 0.33276 0.33471 0.33476 0.33501 0.33577 0.33653 0.33726 0.33784 0.34085 0.34157 0.34197 0.34318 0.34352 0.34390 0.34550 0.34821 0.36844 0.37672 0.39443 0.41228 Angle between quadratic step and forces= 61.74 degrees. 1 2 0.00040151 0.00000011 0.00000006 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 A58 A59 A60 A61 A62 A63 A64 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 3.54328 3.43601 4.01627 3.51997 3.66715 3.05108 3.04077 2.75118 2.74975 2.89637 2.90315 2.89810 2.07035 2.06329 2.06221 2.06602 2.06498 2.06813 2.06301 2.06542 2.07039 2.05871 2.05816 2.86410 2.06582 2.06273 2.85855 2.06624 2.06600 2.06203 2.06754 2.06372 2.06217 2.06682 2.06344 1.81282 1.74299 1.93779 1.83436 1.85315 2.06477 2.06977 1.67168 2.10957 2.10802 1.94458 1.81333 1.92651 1.92279 1.93240 1.92101 1.90775 1.95377 1.94592 1.87439 1.89441 1.88533 1.94660 1.94306 1.90813 1.89373 1.88332 1.88709 1.94001 1.95308 1.91455 1.88961 1.89327 1.87107 2.05924 1.92814 1.86403 1.84064 1.87936 1.88644 1.91391 1.91635 1.83653 1.94548 1.95366 1.89467 1.86867 1.89203 1.89366 1.94260 1.95711 1.90773 1.92533 1.91699 1.92713 1.89761 1.90002 1.89620 1.92507 1.91220 1.93147 1.89704 1.90209 1.89538 0.96995 3.03974 -1.18453 -1.50867 0.60973 2.65724 -3.13033 -0.87817 0.88063 -1.50495 2.61552 0.60443 -1.45357 0.72058 2.93586 1.27292 -0.92100 -3.13266 -1.83810 0.30509 2.34100 3.13647 -1.04923 1.02078 3.03526 -1.17348 0.94078 1.03224 3.10669 -1.06223 -1.09680 0.97765 3.09191 1.02462 -1.09339 3.10597 3.10932 0.99132 -1.09251 -1.03809 3.12709 1.04326 -1.00074 1.11435 -3.09450 3.12091 -1.04718 1.02716 0.99083 3.10592 -1.10293 1.11822 -3.07352 -0.98270 -1.00762 1.08382 -3.10854 -3.13354 -1.04210 1.04873 1.06811 -3.12753 -1.03805 -0.99676 1.09079 -3.10292 -3.13999 -1.05245 1.03703 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00005 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00023 -0.00021 -0.00023 -0.00000 -0.00001 -0.00002 -0.00037 -0.00035 -0.00032 0.00034 0.00035 0.00033 -0.00029 -0.00034 -0.00030 -0.00014 -0.00012 -0.00013 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 0.00000 0.00000 0.00003 0.00002 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00023 -0.00021 -0.00023 -0.00000 -0.00001 -0.00002 -0.00037 -0.00035 -0.00032 0.00034 0.00035 0.00033 -0.00029 -0.00034 -0.00030 -0.00014 -0.00012 -0.00013 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 0.00000 0.00000 0.00003 0.00002 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 3.54327 3.43600 4.01632 3.51997 3.66714 3.05108 3.04078 2.75117 2.74976 2.89637 2.90315 2.89810 2.07035 2.06329 2.06221 2.06602 2.06497 2.06813 2.06301 2.06542 2.07038 2.05871 2.05816 2.86411 2.06581 2.06272 2.85855 2.06624 2.06599 2.06203 2.06754 2.06372 2.06216 2.06682 2.06344 1.81281 1.74295 1.93780 1.83436 1.85309 2.06477 2.06980 1.67167 2.10962 2.10800 1.94457 1.81333 1.92651 1.92280 1.93239 1.92102 1.90774 1.95377 1.94592 1.87440 1.89442 1.88533 1.94660 1.94306 1.90813 1.89373 1.88332 1.88710 1.94000 1.95308 1.91454 1.88961 1.89328 1.87108 2.05922 1.92815 1.86403 1.84063 1.87935 1.88645 1.91386 1.91637 1.83654 1.94546 1.95369 1.89469 1.86867 1.89202 1.89366 1.94262 1.95711 1.90773 1.92530 1.91702 1.92713 1.89761 1.90001 1.89621 1.92507 1.91220 1.93145 1.89705 1.90209 1.89537 0.96993 3.03972 -1.18455 -1.50869 0.60970 2.65724 -3.13056 -0.87838 0.88039 -1.50495 2.61552 0.60442 -1.45394 0.72024 2.93555 1.27326 -0.92065 -3.13233 -1.83839 0.30476 2.34070 3.13633 -1.04934 1.02065 3.03523 -1.17350 0.94075 1.03222 3.10668 -1.06226 -1.09684 0.97762 3.09187 1.02457 -1.09344 3.10592 3.10927 0.99126 -1.09257 -1.03814 3.12704 1.04321 -1.00079 1.11430 -3.09455 3.12088 -1.04722 1.02712 0.99078 3.10586 -1.10298 1.11823 -3.07352 -0.98267 -1.00760 1.08384 -3.10849 -3.13353 -1.04209 1.04876 1.06808 -3.12754 -1.03808 -0.99679 1.09077 -3.10295 -3.14003 -1.05246 1.03700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001608 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.242747e-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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.875 1.8183 2.1253 1.8627 1.9406 1.6146 1.6091 1.4559 1.4551 1.5327 1.5363 1.5336 1.0956 1.0918 1.0913 1.0933 1.0927 1.0944 1.0917 1.093 1.0956 1.0894 1.0891 1.5156 1.0932 1.0915 1.5127 1.0934 1.0933 1.0912 1.0941 1.0921 1.0913 1.0937 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8668 99.866 111.027 105.101 106.1775 118.3026 118.589 95.7803 120.8696 120.7807 111.416 103.8962 110.3809 110.1677 110.7181 110.0659 109.3059 111.9429 111.4932 107.3944 108.5418 108.0216 111.5321 111.3294 109.328 108.5026 107.9064 108.1224 111.1544 111.9033 109.6955 108.2665 108.4765 107.2044 117.9857 110.4742 106.8009 105.4606 107.6793 108.085 109.6589 109.7986 105.2252 111.4678 111.9367 108.5568 107.067 108.4053 108.4986 111.3026 112.1343 109.305 110.3133 109.8356 110.4162 108.7251 108.8629 108.6445 110.2982 109.561 110.6652 108.6923 108.9816 108.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 55.5741 174.1643 -67.8686 -86.4402 34.9348 152.2489 -179.3546 -50.3157 50.4562 -86.2274 149.8585 34.6314 -83.2834 41.2865 168.2126 72.9328 -52.7695 -179.4884 -105.3156 17.4806 134.1294 179.7065 -60.1163 58.4864 173.9074 -67.2354 53.9029 59.1433 178.0005 -60.8613 -62.842 56.0152 177.1534 58.7065 -62.6464 177.959 178.1512 56.7983 -62.5963 -59.4782 179.1689 59.7743 -57.3382 63.8477 -177.3016 178.8152 -59.9989 58.8518 56.7703 177.9562 -63.1932 64.0695 -176.0999 -56.3043 -57.7324 62.0982 -178.1062 -179.5384 -59.7078 60.0878 61.1982 -179.1941 -59.476 -57.1102 62.4975 -177.7844 -179.9084 -60.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 503 A 488 A 488 764 503 77 77 1687.5287963275 36 36 36 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 -0.0427801130 0.000000 3.155032 0.000000 5.749714 3.352983 0.000000 4.000857 2.125321 1.940571 0.000000 4.380258 2.985255 3.056744 1.614563 0.000000 3.421416 3.001974 3.056713 1.609104 2.391514 0.000000 1.875021 3.939270 6.925154 5.396252 5.962189 5.044039 0.000000 2.821973 3.529303 6.472356 5.274279 6.134700 5.226086 1.532693 0.000000 2.694340 5.195683 7.851416 6.371967 7.018078 5.690515 1.536278 2.516529 0.000000 2.805446 4.687287 7.911801 6.291124 6.559666 6.109625 1.533607 2.522738 2.515715 0.000000 1.818259 1.862686 4.812582 3.056671 3.217629 3.242388 2.907910 3.247086 4.214157 3.371076 0.000000 5.561435 3.697404 3.470044 2.671789 1.455864 3.796026 6.990093 7.051527 8.187035 7.396158 4.107585 0.000000 3.633557 3.593006 3.558461 2.665144 3.806760 1.455104 4.968431 5.013132 5.306171 6.281841 3.973763 5.162448 0.000000 6.787821 5.048129 3.880538 3.579091 2.429256 4.487317 8.339831 8.434448 9.440822 8.810553 5.499119 1.515618 5.816999 0.000000 3.901378 4.839228 4.941731 3.925876 4.703893 2.386952 5.293884 5.673957 5.267126 6.594052 4.737140 6.134925 1.512682 6.666445 0.000000 3.789387 4.531351 7.438804 6.336382 7.212694 6.297633 2.158649 1.095582 2.738195 2.777390 4.276073 8.083772 5.992105 9.486747 6.591642 0.000000 3.097890 2.923401 6.048514 4.908176 5.694450 5.183515 2.189055 1.091846 3.482399 2.761464 2.868021 6.431041 5.205617 7.867606 6.074780 1.762847 0.000000 2.973057 3.401333 5.914432 4.898033 5.987249 4.753520 2.183040 1.091273 2.783343 3.481952 3.503049 6.997286 4.297363 8.287640 5.014590 1.775262 1.766422 0.000000 2.850625 5.766286 8.357859 6.743866 7.195653 5.909055 2.188228 3.479941 1.093291 2.773309 4.515354 8.396194 5.623607 9.592744 5.338087 3.754551 4.341778 3.783328 0.000000 2.886202 5.165728 7.457773 6.124442 6.952482 5.312594 2.185280 2.750350 1.092738 3.477737 4.465692 8.206541 4.677152 9.377008 4.576600 3.059727 3.774641 2.569046 1.774154 0.000000 3.695053 5.935336 8.688481 7.290425 7.981607 6.703946 2.161211 2.767437 1.094409 2.742790 5.047740 9.092584 6.265766 10.394363 6.268309 2.535488 3.761107 3.153389 1.768836 1.770812 0.000000 2.975523 5.327447 8.442410 6.694457 6.773886 6.347103 2.179943 3.479965 2.744837 1.091697 3.751732 7.646543 6.587949 8.996794 6.690128 3.768803 3.779965 4.331499 2.551909 3.762833 3.063095 0.000000 3.045814 4.250418 7.567365 5.970919 6.113935 6.048193 2.190232 2.792440 3.482616 1.092972 2.972690 6.773036 6.424393 8.232968 6.919701 3.161472 2.584584 3.787131 3.777227 4.339954 3.760521 1.770416 0.000000 3.782545 5.466918 8.719285 7.201629 7.565276 7.058049 2.164448 2.750953 2.776399 1.095601 4.350960 8.364107 7.110216 9.804902 7.429776 2.553835 3.067006 3.768989 3.148299 3.772438 2.551093 1.774893 1.761619 0.000000 2.424593 2.395483 5.586613 3.952986 3.988183 4.317693 2.885277 3.171879 4.354991 2.878954 1.089421 4.603990 5.021775 6.073830 5.782780 4.049047 2.593243 3.726118 4.683319 4.820508 5.020757 3.350369 2.187629 3.784981 0.000000 2.374254 2.426520 4.778950 2.902902 2.534146 3.060988 3.798588 4.313990 4.984686 4.121946 1.089131 3.417208 4.110275 4.737192 4.759617 5.340088 3.949591 4.530058 5.097132 5.227289 5.888599 4.271817 3.687490 5.165775 1.763434 0.000000 5.801326 3.385672 3.097862 2.702951 2.095885 4.140280 7.024406 6.855094 8.299433 7.447119 4.211716 1.093183 5.360266 2.169075 6.526118 7.837399 6.129150 6.783032 8.640793 8.306634 9.132410 7.842536 6.763373 8.335439 4.599180 3.767287 0.000000 5.538228 4.005717 4.476914 3.416451 2.036094 4.391070 6.911367 7.108246 8.165859 7.096341 4.012702 1.091548 5.798352 2.173629 6.661097 8.110074 6.451962 7.216803 8.298938 8.325685 9.046052 7.263517 6.395893 8.070377 4.318458 3.207393 1.773704 0.000000 3.112085 3.122469 3.845698 2.905613 4.191958 2.077871 4.136450 4.012085 4.500074 5.527493 3.557993 5.495741 1.093405 6.367749 2.164602 4.954673 4.265461 3.230292 4.980674 3.857324 5.388175 5.957347 5.712548 6.268506 4.510401 3.979392 5.547944 6.051599 0.000000 4.665434 4.075075 3.133791 2.894936 4.183109 2.078960 5.893297 5.737606 6.232814 7.234609 4.819561 5.400280 1.093279 5.875439 2.174785 6.674127 5.868279 4.918372 6.623509 5.529286 7.135279 7.610165 7.333339 8.020807 5.842594 4.949010 5.494505 6.189451 1.783587 0.000000 7.046460 5.140788 3.240624 3.423019 2.717404 4.327443 8.593633 8.572385 9.626117 9.227929 5.860766 2.153142 5.503229 1.091179 6.415784 9.625675 8.049062 8.290317 9.842296 9.442351 10.583310 9.480215 8.714668 10.201917 6.537275 5.218721 2.497063 3.073225 6.122023 5.366887 0.000000 7.663258 5.760039 4.627652 4.506730 3.376807 5.538403 9.135242 9.182783 10.313063 9.495232 6.246211 2.149300 6.862509 1.094095 7.751938 10.205370 8.528108 9.095900 10.479378 10.304524 11.234023 9.696118 8.828016 10.464067 6.686903 5.492775 2.518810 2.509696 7.362329 6.894125 1.776017 0.000000 6.820678 5.566876 4.566301 3.997347 2.657992 4.545154 8.495262 8.772496 9.500842 8.945416 5.715690 2.155109 5.907704 1.092076 6.525301 9.846549 8.297652 8.642229 9.531559 9.445915 10.500363 9.003628 8.434555 9.985948 6.344636 4.824998 3.072201 2.519766 6.563744 6.052795 1.775904 1.775849 0.000000 3.180468 4.798121 5.532247 4.185711 4.744259 2.642948 4.624264 5.266718 4.531909 5.827654 4.284963 6.199852 2.150424 6.863238 1.091251 6.174140 5.730285 4.773597 4.448616 3.971084 5.577008 5.801113 6.219068 6.689784 5.274950 4.293870 6.662130 6.555807 2.487977 3.074193 6.782721 7.934025 6.652328 0.000000 4.504578 5.523158 5.569949 4.777769 5.716053 3.343836 5.613813 5.894527 5.342864 7.012070 5.518384 7.131375 2.142958 7.660899 1.093715 6.699018 6.428514 5.120257 5.468556 4.487391 6.249612 7.147700 7.452865 7.739703 6.518611 5.682043 7.444865 7.691434 2.512142 2.510229 7.335557 8.742320 7.558323 1.775403 0.000000 4.699534 5.468714 5.074259 4.177622 4.724006 2.634609 6.241186 6.679977 6.251566 7.458416 5.369640 6.105189 2.155533 6.397556 1.091925 7.629562 7.010172 6.054050 6.222632 5.608830 7.277364 7.475132 7.726478 8.348981 6.442928 5.189859 6.613760 6.669191 3.070789 2.520407 6.102987 7.491009 6.130890 1.777153 1.774889 0.000000 C9H21O2PS3 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0839,.0176,-.8986;.1393,-.9312,1.1292;3.0438,.6706,1.6193;1.7389,.1744,.2714;2.2348,-.7095,-.9854;1.0589,1.3384,-.6072;-3.6227,-.4067,.085;-3.3285,-.4624,1.5882;-4.5879,.748,-.2234;-4.218,-1.734,-.4008;-.8818,-1.2505,-.3957;3.1669,-1.8126,-.8014;.4215,2.4789,.0332;4.5408,-1.407,-1.2964;-.1005,3.3729,-1.0697;-4.2667,-.6041,2.1359;-2.6716,-1.2959,1.8448;-2.8582,.4582,1.9379;-4.7878,.8285,-1.2952;-4.1899,1.7032,.1278;-5.5408,.569,.2841;-4.4497,-1.6951,-1.4669;-3.5389,-2.5728,-.2282;-5.1421,-1.947,.1479;-1.3831,-2.2008,-.2157;-.1958,-1.383,-1.2312;3.1912,-2.1051,.2516;2.7518,-2.6385,-1.3819;-.3919,2.1104,.6643;1.1626,2.985,.6576;4.9337,-.5866,-.6936;5.2271,-2.256,-1.2238;4.4909,-1.0866,-2.3392;-.8377,2.8396,-1.6723;-.5773,4.2544,-.6318;.7149,3.7032,-1.7164; 0.6307416 0.2191397 0.1989858 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= 488 RedAO= T EigKep= 1.39D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 497 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34333223245 -2042.34333223 1 2.037837558461e+03 -8.206977869931e+03 2.439310963023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 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= 800000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.35% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 2.12D+02 3.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 4.22D+01 6.10D-01. 108 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 5.19D-01 6.53D-02. 108 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 2.93D-03 4.65D-03. 108 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 1.00D-05 2.67D-04. 88 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 1.42D-08 1.12D-05. 20 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 1.56D-11 4.25D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 1.63D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 651 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.533 2.763 186.863 10.353 2.144 175.029 334.380 14.015 275.981 23.878 3.567 290.247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31686.400S 2023-11-28T13:34:52.000 -88.86067 -88.84738 -88.80906 -77.18972 -19.16089 -19.15941 -10.24115 -10.23973 -10.23431 -10.22745 -10.17623 -10.17533 -10.17298 -10.16835 -10.16713 -7.94733 -7.93376 -7.89692 -6.67213 -5.91091 -5.90737 -5.90137 -5.89778 -5.89392 -5.88735 -5.86130 -5.85371 -5.85331 -4.83417 -4.83390 -4.83222 -1.08450 -1.04291 -0.85021 -0.81190 -0.78741 -0.76369 -0.74245 -0.70958 -0.70577 -0.70330 -0.65857 -0.63286 -0.62729 -0.56960 -0.54734 -0.52944 -0.50342 -0.48850 -0.48345 -0.47276 -0.46386 -0.45817 -0.44414 -0.43803 -0.42593 -0.41441 -0.41326 -0.40266 -0.39895 -0.39746 -0.39064 -0.38367 -0.38069 -0.37227 -0.36605 -0.35513 -0.35312 -0.35106 -0.34135 -0.31857 -0.31461 -0.29979 -0.27194 -0.24894 -0.24448 -0.23377 -0.01964 -0.00936 -0.00342 0.00612 0.00850 0.01473 0.01739 0.02119 0.02285 0.02848 0.03266 0.03559 0.03748 0.04321 0.04808 0.04949 0.05205 0.05462 0.06034 0.06381 0.06582 0.07125 0.07304 0.07622 0.07912 0.08044 0.08343 0.08898 0.08994 0.09563 0.09913 0.10488 0.10793 0.10890 0.11137 0.11699 0.11856 0.12341 0.12743 0.12904 0.13320 0.13704 0.13721 0.14175 0.14722 0.15060 0.15191 0.15697 0.16130 0.16695 0.16868 0.17431 0.17851 0.18013 0.18669 0.18806 0.18948 0.19492 0.19597 0.20220 0.20535 0.20821 0.21294 0.21617 0.21858 0.22328 0.22553 0.22941 0.23079 0.23161 0.23678 0.24185 0.24523 0.24733 0.24976 0.25592 0.25656 0.26102 0.26725 0.26947 0.27564 0.28676 0.29390 0.29970 0.30494 0.31643 0.31710 0.31902 0.32658 0.33289 0.33595 0.34168 0.35275 0.35807 0.35953 0.36586 0.37042 0.37139 0.37735 0.38017 0.38587 0.38962 0.39621 0.39989 0.40357 0.41673 0.41847 0.43190 0.44107 0.44821 0.46267 0.47123 0.47874 0.48702 0.49687 0.49946 0.51732 0.52030 0.52911 0.53388 0.53584 0.54711 0.55510 0.55929 0.56772 0.57510 0.58365 0.59224 0.59880 0.60420 0.61107 0.62693 0.63216 0.63816 0.64176 0.64639 0.64754 0.65544 0.66331 0.66645 0.67265 0.67851 0.68366 0.68828 0.69334 0.70649 0.70786 0.70951 0.71828 0.72293 0.73179 0.74016 0.74741 0.75178 0.76391 0.76534 0.77156 0.77895 0.78557 0.79754 0.82089 0.82906 0.83799 0.84134 0.85105 0.85556 0.85668 0.87593 0.88429 0.88532 0.88974 0.90316 0.91877 0.93276 0.93521 0.95217 0.96140 0.96383 0.98253 1.00189 1.00254 1.00640 1.01373 1.02199 1.03138 1.05310 1.05986 1.08470 1.09468 1.11080 1.12569 1.13649 1.16366 1.18120 1.20464 1.21080 1.23009 1.24769 1.26011 1.27097 1.27481 1.29678 1.31245 1.33933 1.36345 1.36507 1.37425 1.43647 1.44656 1.44940 1.45541 1.45847 1.46265 1.46552 1.47215 1.48110 1.51525 1.52995 1.53351 1.53875 1.54199 1.54771 1.54948 1.55694 1.56189 1.56369 1.58722 1.59216 1.59995 1.60363 1.61028 1.62102 1.63619 1.64471 1.65361 1.65743 1.66171 1.66630 1.67222 1.67764 1.69027 1.69661 1.70320 1.71299 1.71877 1.72410 1.73027 1.73792 1.74725 1.76371 1.76624 1.78352 1.79859 1.80789 1.82105 1.82510 1.83006 1.84370 1.85947 1.86592 1.87973 1.89544 1.90721 1.93148 1.93829 1.95423 1.96428 1.98066 1.99166 2.00427 2.01375 2.03043 2.03608 2.05709 2.06762 2.08286 2.09417 2.09857 2.10877 2.12432 2.12617 2.17661 2.18004 2.18976 2.21768 2.23792 2.27917 2.28409 2.30303 2.30642 2.31405 2.34539 2.40715 2.41617 2.42665 2.45658 2.46847 2.47293 2.48297 2.48791 2.49306 2.50054 2.50983 2.51629 2.51670 2.52799 2.53252 2.54136 2.55043 2.55954 2.56973 2.57340 2.57826 2.58411 2.58979 2.59621 2.62389 2.63882 2.64319 2.64728 2.65688 2.67607 2.68324 2.68616 2.71167 2.73176 2.74387 2.76086 2.76869 2.77691 2.81374 2.84701 2.85704 2.86307 2.88700 2.90575 2.91128 2.93527 2.94783 2.99353 2.99890 3.01133 3.01869 3.06751 3.10130 3.12076 3.15128 3.15893 3.19795 3.25781 3.27107 3.27494 3.30778 3.43368 3.67100 3.70898 3.75721 3.76771 3.77430 3.80187 3.81017 3.81193 3.81350 3.81925 3.82027 3.82349 3.82732 3.86233 3.98664 4.01285 4.21718 4.22489 4.23083 4.23957 5.08605 5.09874 5.11077 5.13749 5.44491 5.52919 7.15375 7.95555 7.98893 8.01986 13.92719 13.98821 14.01210 17.35809 17.36109 17.38522 17.40913 17.45749 17.46927 17.51344 17.54681 17.57605 23.71934 23.79505 23.83819 23.86212 23.93506 23.96185 23.96609 23.96759 23.98032 49.89338 49.91496 163.28052 189.15003 189.18347 189.20973 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 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.173593 0.399237 -0.124339 -0.479947 -0.062631 0.030908 0.326921 -0.491610 -0.552296 -0.577965 -0.719631 -0.181696 -0.220636 -0.468199 -0.540078 0.145694 0.142743 0.165917 0.159435 0.157010 0.147401 0.161767 0.132047 0.142557 0.196257 0.257269 0.205119 0.164366 0.189040 0.190933 0.171395 0.141778 0.152476 0.164121 0.144556 0.156488 -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 S S S P O O C C C C C C C C C 0.173593 0.399237 -0.124339 -0.479947 -0.062631 0.030908 0.326921 -0.037255 -0.088451 -0.141594 -0.266105 0.187788 0.159337 -0.002550 -0.074913 0.00000 -1.22942788e+00 -5.93703200e-01 -4.76362729e-01 2.57533007e+02 2.76337647e+00 1.86862650e+02 1.03532746e+01 2.14364014e+00 1.75029125e+02 -2.5958 -1.0001 -0.0028 -0.0026 -0.0022 3.7018 23.4632 33.7363 38.4352 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 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4088 33.7290 38.3779 43.4880 61.4000 65.9917 78.2322 107.1594 115.9621 119.4218 167.4198 173.0740 211.7262 236.5298 244.0291 249.7429 263.3785 277.4471 292.5248 299.6652 314.0102 324.3369 339.9524 349.4650 358.2158 375.3186 414.3482 434.7112 441.5501 442.9613 484.5028 576.4523 615.0525 641.3980 700.6130 761.3112 806.6091 811.3930 818.7934 823.8435 828.8483 936.2993 940.7188 944.7157 964.8102 976.8784 1026.0165 1047.6586 1050.0694 1062.5649 1115.5492 1125.4168 1170.3479 1176.2646 1186.6838 1194.2168 1231.3287 1240.1381 1250.8744 1312.9750 1321.2862 1395.6822 1399.0029 1406.5636 1409.6894 1423.2480 1426.6144 1430.3799 1440.4657 1478.1063 1481.9697 1482.1709 1484.6513 1488.1745 1499.5534 1501.4779 1505.8550 1507.2003 1514.1819 1514.8623 1519.4603 3015.8732 3018.9549 3024.9951 3032.4301 3034.9391 3037.1849 3045.8090 3075.8345 3076.8731 3082.9348 3084.0219 3088.2967 3089.8452 3097.9062 3101.2011 3103.1261 3105.2604 3113.2737 3121.3268 3123.1394 3137.1522 3.4195 3.8818 3.3900 3.9998 3.2538 3.0268 8.0050 3.4562 2.0523 5.1839 5.6572 2.9745 3.3394 1.8892 1.1433 1.3698 1.7481 2.3847 1.2344 1.3482 2.9285 1.6925 3.9516 3.8632 5.8264 3.2917 2.4819 2.7228 4.6342 5.2133 8.8476 3.1056 8.0531 11.6696 6.6908 4.2729 2.4672 2.8432 1.4205 1.6261 1.2179 1.7177 3.2140 1.6936 3.2823 1.2031 3.5895 1.3909 1.3876 5.8337 1.9862 2.0462 1.0450 1.5168 1.6239 1.8673 1.6460 2.5464 1.5901 1.0899 1.0966 1.2074 1.2081 1.2151 1.2168 1.2405 1.1618 1.2646 1.1828 1.0470 1.0381 1.0375 1.0431 1.0440 1.0466 1.0487 1.0503 1.0511 1.0807 1.0802 1.0493 1.0388 1.0372 1.0379 1.0360 1.0373 1.0546 1.0593 1.0712 1.0835 1.1089 1.0979 1.0973 1.1067 1.1030 1.1001 1.1001 1.1021 1.1025 1.1044 1.1048 1.1087 0.0011 0.0026 0.0029 0.0045 0.0072 0.0078 0.0289 0.0234 0.0163 0.0436 0.0934 0.0525 0.0882 0.0623 0.0401 0.0503 0.0714 0.1082 0.0622 0.0713 0.1701 0.1049 0.2691 0.2780 0.4405 0.2732 0.2511 0.3032 0.5323 0.6027 1.2237 0.6080 1.7949 2.8285 1.9350 1.4591 0.9457 1.1028 0.5611 0.6502 0.4930 0.8872 1.6758 0.8906 1.8001 0.6764 2.2263 0.8995 0.9015 3.8806 1.4563 1.5269 0.8433 1.2365 1.3473 1.5690 1.4704 2.3074 1.4659 1.1070 1.1279 1.3857 1.3931 1.4164 1.4247 1.4805 1.3931 1.5244 1.4459 1.3477 1.3433 1.3429 1.3546 1.3622 1.3867 1.3930 1.4032 1.4068 1.4598 1.4604 1.4273 5.5670 5.5694 5.5960 5.6131 5.6293 5.7318 5.7897 5.9711 6.0434 6.2097 6.1527 6.1662 6.2254 6.2368 6.2335 6.2414 6.2612 6.2958 6.3397 6.3494 6.4290 0.1956 0.6228 0.2041 0.6195 0.2423 0.2787 0.1487 1.3663 2.4411 1.8263 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Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 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oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/gas/CONF563/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Terbufos CONF563 gas Redundant internal coordinates found in file. 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2.553835 3.067006 3.768989 3.148299 3.772438 2.551093 1.774893 1.761619 0.000000 2.424593 2.395483 5.586613 3.952986 3.988183 4.317693 2.885277 3.171879 4.354991 2.878954 1.089421 4.603990 5.021775 6.073830 5.782780 4.049047 2.593243 3.726118 4.683319 4.820508 5.020757 3.350369 2.187629 3.784981 0.000000 2.374254 2.426520 4.778950 2.902902 2.534146 3.060988 3.798588 4.313990 4.984686 4.121946 1.089131 3.417208 4.110275 4.737192 4.759617 5.340088 3.949591 4.530058 5.097132 5.227289 5.888599 4.271817 3.687490 5.165775 1.763434 0.000000 5.801326 3.385672 3.097862 2.702951 2.095885 4.140280 7.024406 6.855094 8.299433 7.447119 4.211716 1.093183 5.360266 2.169075 6.526118 7.837399 6.129150 6.783032 8.640793 8.306634 9.132410 7.842536 6.763373 8.335439 4.599180 3.767287 0.000000 5.538228 4.005717 4.476914 3.416451 2.036094 4.391070 6.911367 7.108246 8.165859 7.096341 4.012702 1.091548 5.798352 2.173629 6.661097 8.110074 6.451962 7.216803 8.298938 8.325685 9.046052 7.263517 6.395893 8.070377 4.318458 3.207393 1.773704 0.000000 3.112085 3.122469 3.845698 2.905613 4.191958 2.077871 4.136450 4.012085 4.500074 5.527493 3.557993 5.495741 1.093405 6.367749 2.164602 4.954673 4.265461 3.230292 4.980674 3.857324 5.388175 5.957347 5.712548 6.268506 4.510401 3.979392 5.547944 6.051599 0.000000 4.665434 4.075075 3.133791 2.894936 4.183109 2.078960 5.893297 5.737606 6.232814 7.234609 4.819561 5.400280 1.093279 5.875439 2.174785 6.674127 5.868279 4.918372 6.623509 5.529286 7.135279 7.610165 7.333339 8.020807 5.842594 4.949010 5.494505 6.189451 1.783587 0.000000 7.046460 5.140788 3.240624 3.423019 2.717404 4.327443 8.593633 8.572385 9.626117 9.227929 5.860766 2.153142 5.503229 1.091179 6.415784 9.625675 8.049062 8.290317 9.842296 9.442351 10.583310 9.480215 8.714668 10.201917 6.537275 5.218721 2.497063 3.073225 6.122023 5.366887 0.000000 7.663258 5.760039 4.627652 4.506730 3.376807 5.538403 9.135242 9.182783 10.313063 9.495232 6.246211 2.149300 6.862509 1.094095 7.751938 10.205370 8.528108 9.095900 10.479378 10.304524 11.234023 9.696118 8.828016 10.464067 6.686903 5.492775 2.518810 2.509696 7.362329 6.894125 1.776017 0.000000 6.820678 5.566876 4.566301 3.997347 2.657992 4.545154 8.495262 8.772496 9.500842 8.945416 5.715690 2.155109 5.907704 1.092076 6.525301 9.846549 8.297652 8.642229 9.531559 9.445915 10.500363 9.003628 8.434555 9.985948 6.344636 4.824998 3.072201 2.519766 6.563744 6.052795 1.775904 1.775849 0.000000 3.180468 4.798121 5.532247 4.185711 4.744259 2.642948 4.624264 5.266718 4.531909 5.827654 4.284963 6.199852 2.150424 6.863238 1.091251 6.174140 5.730285 4.773597 4.448616 3.971084 5.577008 5.801113 6.219068 6.689784 5.274950 4.293870 6.662130 6.555807 2.487977 3.074193 6.782721 7.934025 6.652328 0.000000 4.504578 5.523158 5.569949 4.777769 5.716053 3.343836 5.613813 5.894527 5.342864 7.012070 5.518384 7.131375 2.142958 7.660899 1.093715 6.699018 6.428514 5.120257 5.468556 4.487391 6.249612 7.147700 7.452865 7.739703 6.518611 5.682043 7.444865 7.691434 2.512142 2.510229 7.335557 8.742320 7.558323 1.775403 0.000000 4.699534 5.468714 5.074259 4.177622 4.724006 2.634609 6.241186 6.679977 6.251566 7.458416 5.369640 6.105189 2.155533 6.397556 1.091925 7.629562 7.010172 6.054050 6.222632 5.608830 7.277364 7.475132 7.726478 8.348981 6.442928 5.189859 6.613760 6.669191 3.070789 2.520407 6.102987 7.491009 6.130890 1.777153 1.774889 0.000000 C9H21O2PS3 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0839,.0176,-.8986;.1393,-.9312,1.1292;3.0438,.6706,1.6193;1.7389,.1744,.2714;2.2348,-.7095,-.9854;1.0589,1.3384,-.6072;-3.6227,-.4067,.085;-3.3285,-.4624,1.5882;-4.5879,.748,-.2234;-4.218,-1.734,-.4008;-.8818,-1.2505,-.3957;3.1669,-1.8126,-.8014;.4215,2.4789,.0332;4.5408,-1.407,-1.2964;-.1005,3.3729,-1.0697;-4.2667,-.6041,2.1359;-2.6716,-1.2959,1.8448;-2.8582,.4582,1.9379;-4.7878,.8285,-1.2952;-4.1899,1.7032,.1278;-5.5408,.569,.2841;-4.4497,-1.6951,-1.4669;-3.5389,-2.5728,-.2282;-5.1421,-1.947,.1479;-1.3831,-2.2008,-.2157;-.1958,-1.383,-1.2312;3.1912,-2.1051,.2516;2.7518,-2.6385,-1.3819;-.3919,2.1104,.6643;1.1626,2.985,.6576;4.9337,-.5866,-.6936;5.2271,-2.256,-1.2238;4.4909,-1.0866,-2.3392;-.8377,2.8396,-1.6723;-.5773,4.2544,-.6318;.7149,3.7032,-1.7164; 0.6307416 0.2191397 0.1989858 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= 488 RedAO= T EigKep= 1.39D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 497 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34333223242 -2042.34333223 1 2.037837558484e+03 -8.206977868921e+03 2.439310961990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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. PT290.500S 2023-11-28T13:35:04.000 -88.86067 -88.84738 -88.80906 -77.18972 -19.16089 -19.15941 -10.24115 -10.23973 -10.23431 -10.22745 -10.17623 -10.17533 -10.17298 -10.16835 -10.16713 -7.94733 -7.93376 -7.89692 -6.67213 -5.91091 -5.90737 -5.90137 -5.89778 -5.89392 -5.88735 -5.86130 -5.85371 -5.85331 -4.83417 -4.83390 -4.83222 -1.08450 -1.04291 -0.85021 -0.81190 -0.78741 -0.76369 -0.74245 -0.70958 -0.70577 -0.70330 -0.65857 -0.63286 -0.62729 -0.56960 -0.54734 -0.52944 -0.50342 -0.48850 -0.48345 -0.47276 -0.46386 -0.45817 -0.44414 -0.43803 -0.42593 -0.41441 -0.41326 -0.40266 -0.39895 -0.39746 -0.39064 -0.38367 -0.38069 -0.37227 -0.36605 -0.35513 -0.35312 -0.35106 -0.34135 -0.31857 -0.31461 -0.29979 -0.27194 -0.24894 -0.24448 -0.23377 -0.01964 -0.00936 -0.00342 0.00612 0.00850 0.01473 0.01739 0.02119 0.02285 0.02848 0.03266 0.03559 0.03748 0.04321 0.04808 0.04949 0.05205 0.05462 0.06034 0.06381 0.06582 0.07125 0.07304 0.07622 0.07912 0.08044 0.08343 0.08898 0.08994 0.09563 0.09913 0.10488 0.10793 0.10890 0.11137 0.11699 0.11856 0.12341 0.12743 0.12904 0.13320 0.13704 0.13721 0.14175 0.14722 0.15060 0.15191 0.15697 0.16130 0.16695 0.16868 0.17431 0.17851 0.18013 0.18669 0.18806 0.18948 0.19492 0.19597 0.20220 0.20535 0.20821 0.21294 0.21617 0.21858 0.22328 0.22553 0.22941 0.23079 0.23161 0.23678 0.24185 0.24523 0.24733 0.24976 0.25592 0.25656 0.26102 0.26725 0.26947 0.27564 0.28676 0.29390 0.29970 0.30494 0.31643 0.31710 0.31902 0.32658 0.33289 0.33595 0.34168 0.35275 0.35807 0.35953 0.36586 0.37042 0.37139 0.37735 0.38017 0.38587 0.38962 0.39621 0.39989 0.40357 0.41673 0.41847 0.43190 0.44107 0.44821 0.46267 0.47123 0.47874 0.48702 0.49687 0.49946 0.51732 0.52030 0.52911 0.53388 0.53584 0.54711 0.55510 0.55929 0.56772 0.57510 0.58365 0.59224 0.59880 0.60420 0.61107 0.62693 0.63216 0.63816 0.64176 0.64639 0.64754 0.65544 0.66331 0.66645 0.67265 0.67851 0.68366 0.68828 0.69334 0.70649 0.70786 0.70951 0.71828 0.72293 0.73179 0.74016 0.74741 0.75178 0.76391 0.76534 0.77156 0.77895 0.78557 0.79754 0.82089 0.82906 0.83799 0.84134 0.85105 0.85556 0.85668 0.87593 0.88429 0.88532 0.88974 0.90316 0.91877 0.93276 0.93521 0.95217 0.96140 0.96383 0.98253 1.00189 1.00254 1.00640 1.01373 1.02199 1.03138 1.05310 1.05986 1.08470 1.09468 1.11080 1.12569 1.13649 1.16366 1.18120 1.20464 1.21080 1.23009 1.24769 1.26011 1.27097 1.27481 1.29678 1.31245 1.33933 1.36345 1.36507 1.37425 1.43647 1.44656 1.44940 1.45541 1.45847 1.46265 1.46552 1.47215 1.48110 1.51525 1.52995 1.53351 1.53875 1.54199 1.54771 1.54948 1.55694 1.56189 1.56369 1.58722 1.59216 1.59995 1.60363 1.61028 1.62102 1.63619 1.64471 1.65361 1.65743 1.66171 1.66630 1.67222 1.67764 1.69027 1.69661 1.70320 1.71299 1.71877 1.72410 1.73027 1.73792 1.74725 1.76371 1.76624 1.78352 1.79859 1.80789 1.82105 1.82510 1.83006 1.84370 1.85947 1.86592 1.87973 1.89544 1.90721 1.93148 1.93829 1.95423 1.96428 1.98066 1.99166 2.00427 2.01375 2.03043 2.03608 2.05709 2.06762 2.08286 2.09417 2.09857 2.10877 2.12432 2.12617 2.17661 2.18004 2.18976 2.21768 2.23792 2.27917 2.28409 2.30303 2.30642 2.31405 2.34539 2.40715 2.41617 2.42665 2.45658 2.46847 2.47293 2.48297 2.48791 2.49306 2.50054 2.50983 2.51629 2.51670 2.52799 2.53252 2.54136 2.55043 2.55954 2.56973 2.57340 2.57826 2.58411 2.58979 2.59621 2.62389 2.63882 2.64319 2.64728 2.65688 2.67607 2.68324 2.68616 2.71167 2.73176 2.74387 2.76086 2.76869 2.77691 2.81374 2.84701 2.85704 2.86307 2.88700 2.90575 2.91128 2.93527 2.94783 2.99353 2.99890 3.01133 3.01869 3.06751 3.10130 3.12076 3.15128 3.15893 3.19795 3.25781 3.27107 3.27494 3.30778 3.43368 3.67100 3.70898 3.75721 3.76771 3.77430 3.80187 3.81017 3.81193 3.81350 3.81925 3.82027 3.82349 3.82732 3.86233 3.98664 4.01285 4.21718 4.22489 4.23083 4.23957 5.08605 5.09874 5.11077 5.13749 5.44491 5.52919 7.15375 7.95555 7.98893 8.01986 13.92719 13.98821 14.01210 17.35809 17.36109 17.38522 17.40913 17.45749 17.46927 17.51344 17.54681 17.57605 23.71934 23.79505 23.83819 23.86212 23.93506 23.96185 23.96609 23.96759 23.98032 49.89338 49.91496 163.28052 189.15003 189.18347 189.20973 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 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.173593 0.399237 -0.124339 -0.479947 -0.062631 0.030908 0.326922 -0.491610 -0.552296 -0.577965 -0.719631 -0.181696 -0.220637 -0.468199 -0.540078 0.145694 0.142743 0.165917 0.159435 0.157010 0.147401 0.161767 0.132047 0.142557 0.196257 0.257269 0.205119 0.164366 0.189040 0.190933 0.171395 0.141778 0.152476 0.164121 0.144556 0.156488 0.00000 -3.1249 -1.5090 -1.2108 3.6753 -118.0551 -115.0321 -132.6533 -5.3656 -8.7332 2.0875 3.8584 6.8814 -10.7398 -5.3656 -8.7332 2.0875 -29.2635 10.3646 -15.1455 9.4947 -30.8744 -16.6952 -3.6228 -0.9607 -8.8240 4.3365 -5550.6147 -1567.6958 -958.7957 -88.7143 -110.8201 -27.6510 11.4127 -35.7016 1.0600 -1202.3183 -1134.8894 -430.7569 4.8907 -23.2290 -8.6418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2023-11-28T00:00:00.000 0 Wavefunction Terbufos CONF563 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3433322 RMSD=2.983e-09 Dipole=1.1607949,-0.3856574,0.7711815 Quadrupole=4.2738314,4.6196942,-8.8935257,3.2637658,-4.912106,-3.9279227 PG=C01 [X(C9H21O2P1S3)] 0 1.922009812 0.3829717369 1.1859421928 0 0.1428387553 -1.1105105116 -0.9490723353 0 -2.7212334932 0.1098986097 -2.1941374616 0 -1.6428370078 -0.0167263083 -0.5857705898 0 -2.2965675507 -0.7011395125 0.7222918978 0 -1.1942903631 1.3424510335 0.1495243938 0 3.630066154 -0.0715296827 0.5601024234 0 3.6044146758 -0.422641651 -0.9316110618 0 4.4582719077 1.2017335241 0.7903788597 0 4.2084470055 -1.2309911681 1.3805142513 0 0.901128669 -1.0575448919 0.7514543743 0 -3.1169001573 -1.898428908 0.6078745473 0 -0.5231011378 2.401781107 -0.5884808273 0 -4.5770468363 -1.5354418576 0.7903864438 0 -0.2530091269 3.5226676714 0.3907385455 0 4.6299427492 -0.5757704041 -1.2853665321 0 3.0516019456 -1.3442486774 -1.1243943605 0 3.1489548158 0.3740601862 -1.5221187625 0 4.4644554246 1.4911943614 1.844636836 0 4.0722223727 2.0385900154 0.2032552588 0 5.4935128718 1.0206117151 0.4850884585 0 4.2493626952 -0.9804051994 2.4422740412 0 3.6195275452 -2.144657335 1.2666053908 0 5.2244183336 -1.4554128139 1.0373260911 0 1.4805947789 -1.9758352524 0.8397706539 0 0.0897517656 -1.0986799535 1.4768376311 0 -2.9413759755 -2.3764966663 -0.3594365172 0 -2.7611874416 -2.5659221444 1.3948937551 0 0.4073140325 2.0003331672 -0.9992149297 0 -1.1730364922 2.7188094046 -1.4084417537 0 -4.9066374401 -0.8753515484 -0.0135555963 0 -5.189734562 -2.4417495776 0.7741550697 0 -4.7272082365 -1.0295802161 1.7465165805 0 0.3984152913 3.1747400872 1.1941202557 0 0.2402679442 4.3502486907 -0.1269490042 0 -1.1859906144 3.8893485728 0.8236245631 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.922,.383,1.1859;.1428,-1.1105,-.9491;-2.7212,.1099,-2.1941;-1.6428,-.0167,-.5858;-2.2966,-.7011,.7223;-1.1943,1.3425,.1495;3.6301,-.0715,.5601;3.6044,-.4226,-.9316;4.4583,1.2017,.7904;4.2084,-1.231,1.3805;.9011,-1.0575,.7515;-3.1169,-1.8984,.6079;-.5231,2.4018,-.5885;-4.577,-1.5354,.7904;-.253,3.5227,.3907;4.6299,-.5758,-1.2854;3.0516,-1.3442,-1.1244;3.149,.3741,-1.5221;4.4645,1.4912,1.8446;4.0722,2.0386,.2033;5.4935,1.0206,.4851;4.2494,-.9804,2.4423;3.6195,-2.1447,1.2666;5.2244,-1.4554,1.0373;1.4806,-1.9758,.8398;.0898,-1.0987,1.4768;-2.9414,-2.3765,-.3594;-2.7612,-2.5659,1.3949;.4073,2.0003,-.9992;-1.173,2.7188,-1.4084;-4.9066,-.8754,-.0136;-5.1897,-2.4417,.7742;-4.7272,-1.0296,1.7465;.3984,3.1747,1.1941;.2403,4.3502,-.1269;-1.186,3.8893,.8236; oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/gas/CONF563/opt-b3 #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 Terbufos CONF563 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 503 A 488 A 488 764 503 77 77 1687.5287963275 36 36 36 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 -0.0427801130 0.000000 3.155032 0.000000 5.749714 3.352983 0.000000 4.000857 2.125321 1.940571 0.000000 4.380258 2.985255 3.056744 1.614563 0.000000 3.421416 3.001974 3.056713 1.609104 2.391514 0.000000 1.875021 3.939270 6.925154 5.396252 5.962189 5.044039 0.000000 2.821973 3.529303 6.472356 5.274279 6.134700 5.226086 1.532693 0.000000 2.694340 5.195683 7.851416 6.371967 7.018078 5.690515 1.536278 2.516529 0.000000 2.805446 4.687287 7.911801 6.291124 6.559666 6.109625 1.533607 2.522738 2.515715 0.000000 1.818259 1.862686 4.812582 3.056671 3.217629 3.242388 2.907910 3.247086 4.214157 3.371076 0.000000 5.561435 3.697404 3.470044 2.671789 1.455864 3.796026 6.990093 7.051527 8.187035 7.396158 4.107585 0.000000 3.633557 3.593006 3.558461 2.665144 3.806760 1.455104 4.968431 5.013132 5.306171 6.281841 3.973763 5.162448 0.000000 6.787821 5.048129 3.880538 3.579091 2.429256 4.487317 8.339831 8.434448 9.440822 8.810553 5.499119 1.515618 5.816999 0.000000 3.901378 4.839228 4.941731 3.925876 4.703893 2.386952 5.293884 5.673957 5.267126 6.594052 4.737140 6.134925 1.512682 6.666445 0.000000 3.789387 4.531351 7.438804 6.336382 7.212694 6.297633 2.158649 1.095582 2.738195 2.777390 4.276073 8.083772 5.992105 9.486747 6.591642 0.000000 3.097890 2.923401 6.048514 4.908176 5.694450 5.183515 2.189055 1.091846 3.482399 2.761464 2.868021 6.431041 5.205617 7.867606 6.074780 1.762847 0.000000 2.973057 3.401333 5.914432 4.898033 5.987249 4.753520 2.183040 1.091273 2.783343 3.481952 3.503049 6.997286 4.297363 8.287640 5.014590 1.775262 1.766422 0.000000 2.850625 5.766286 8.357859 6.743866 7.195653 5.909055 2.188228 3.479941 1.093291 2.773309 4.515354 8.396194 5.623607 9.592744 5.338087 3.754551 4.341778 3.783328 0.000000 2.886202 5.165728 7.457773 6.124442 6.952482 5.312594 2.185280 2.750350 1.092738 3.477737 4.465692 8.206541 4.677152 9.377008 4.576600 3.059727 3.774641 2.569046 1.774154 0.000000 3.695053 5.935336 8.688481 7.290425 7.981607 6.703946 2.161211 2.767437 1.094409 2.742790 5.047740 9.092584 6.265766 10.394363 6.268309 2.535488 3.761107 3.153389 1.768836 1.770812 0.000000 2.975523 5.327447 8.442410 6.694457 6.773886 6.347103 2.179943 3.479965 2.744837 1.091697 3.751732 7.646543 6.587949 8.996794 6.690128 3.768803 3.779965 4.331499 2.551909 3.762833 3.063095 0.000000 3.045814 4.250418 7.567365 5.970919 6.113935 6.048193 2.190232 2.792440 3.482616 1.092972 2.972690 6.773036 6.424393 8.232968 6.919701 3.161472 2.584584 3.787131 3.777227 4.339954 3.760521 1.770416 0.000000 3.782545 5.466918 8.719285 7.201629 7.565276 7.058049 2.164448 2.750953 2.776399 1.095601 4.350960 8.364107 7.110216 9.804902 7.429776 2.553835 3.067006 3.768989 3.148299 3.772438 2.551093 1.774893 1.761619 0.000000 2.424593 2.395483 5.586613 3.952986 3.988183 4.317693 2.885277 3.171879 4.354991 2.878954 1.089421 4.603990 5.021775 6.073830 5.782780 4.049047 2.593243 3.726118 4.683319 4.820508 5.020757 3.350369 2.187629 3.784981 0.000000 2.374254 2.426520 4.778950 2.902902 2.534146 3.060988 3.798588 4.313990 4.984686 4.121946 1.089131 3.417208 4.110275 4.737192 4.759617 5.340088 3.949591 4.530058 5.097132 5.227289 5.888599 4.271817 3.687490 5.165775 1.763434 0.000000 5.801326 3.385672 3.097862 2.702951 2.095885 4.140280 7.024406 6.855094 8.299433 7.447119 4.211716 1.093183 5.360266 2.169075 6.526118 7.837399 6.129150 6.783032 8.640793 8.306634 9.132410 7.842536 6.763373 8.335439 4.599180 3.767287 0.000000 5.538228 4.005717 4.476914 3.416451 2.036094 4.391070 6.911367 7.108246 8.165859 7.096341 4.012702 1.091548 5.798352 2.173629 6.661097 8.110074 6.451962 7.216803 8.298938 8.325685 9.046052 7.263517 6.395893 8.070377 4.318458 3.207393 1.773704 0.000000 3.112085 3.122469 3.845698 2.905613 4.191958 2.077871 4.136450 4.012085 4.500074 5.527493 3.557993 5.495741 1.093405 6.367749 2.164602 4.954673 4.265461 3.230292 4.980674 3.857324 5.388175 5.957347 5.712548 6.268506 4.510401 3.979392 5.547944 6.051599 0.000000 4.665434 4.075075 3.133791 2.894936 4.183109 2.078960 5.893297 5.737606 6.232814 7.234609 4.819561 5.400280 1.093279 5.875439 2.174785 6.674127 5.868279 4.918372 6.623509 5.529286 7.135279 7.610165 7.333339 8.020807 5.842594 4.949010 5.494505 6.189451 1.783587 0.000000 7.046460 5.140788 3.240624 3.423019 2.717404 4.327443 8.593633 8.572385 9.626117 9.227929 5.860766 2.153142 5.503229 1.091179 6.415784 9.625675 8.049062 8.290317 9.842296 9.442351 10.583310 9.480215 8.714668 10.201917 6.537275 5.218721 2.497063 3.073225 6.122023 5.366887 0.000000 7.663258 5.760039 4.627652 4.506730 3.376807 5.538403 9.135242 9.182783 10.313063 9.495232 6.246211 2.149300 6.862509 1.094095 7.751938 10.205370 8.528108 9.095900 10.479378 10.304524 11.234023 9.696118 8.828016 10.464067 6.686903 5.492775 2.518810 2.509696 7.362329 6.894125 1.776017 0.000000 6.820678 5.566876 4.566301 3.997347 2.657992 4.545154 8.495262 8.772496 9.500842 8.945416 5.715690 2.155109 5.907704 1.092076 6.525301 9.846549 8.297652 8.642229 9.531559 9.445915 10.500363 9.003628 8.434555 9.985948 6.344636 4.824998 3.072201 2.519766 6.563744 6.052795 1.775904 1.775849 0.000000 3.180468 4.798121 5.532247 4.185711 4.744259 2.642948 4.624264 5.266718 4.531909 5.827654 4.284963 6.199852 2.150424 6.863238 1.091251 6.174140 5.730285 4.773597 4.448616 3.971084 5.577008 5.801113 6.219068 6.689784 5.274950 4.293870 6.662130 6.555807 2.487977 3.074193 6.782721 7.934025 6.652328 0.000000 4.504578 5.523158 5.569949 4.777769 5.716053 3.343836 5.613813 5.894527 5.342864 7.012070 5.518384 7.131375 2.142958 7.660899 1.093715 6.699018 6.428514 5.120257 5.468556 4.487391 6.249612 7.147700 7.452865 7.739703 6.518611 5.682043 7.444865 7.691434 2.512142 2.510229 7.335557 8.742320 7.558323 1.775403 0.000000 4.699534 5.468714 5.074259 4.177622 4.724006 2.634609 6.241186 6.679977 6.251566 7.458416 5.369640 6.105189 2.155533 6.397556 1.091925 7.629562 7.010172 6.054050 6.222632 5.608830 7.277364 7.475132 7.726478 8.348981 6.442928 5.189859 6.613760 6.669191 3.070789 2.520407 6.102987 7.491009 6.130890 1.777153 1.774889 0.000000 C9H21O2PS3 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0839,.0176,-.8986;.1393,-.9312,1.1292;3.0438,.6706,1.6193;1.7389,.1744,.2714;2.2348,-.7095,-.9854;1.0589,1.3384,-.6072;-3.6227,-.4067,.085;-3.3285,-.4624,1.5882;-4.5879,.748,-.2234;-4.218,-1.734,-.4008;-.8818,-1.2505,-.3957;3.1669,-1.8126,-.8014;.4215,2.4789,.0332;4.5408,-1.407,-1.2964;-.1005,3.3729,-1.0697;-4.2667,-.6041,2.1359;-2.6716,-1.2959,1.8448;-2.8582,.4582,1.9379;-4.7878,.8285,-1.2952;-4.1899,1.7032,.1278;-5.5408,.569,.2841;-4.4497,-1.6951,-1.4669;-3.5389,-2.5728,-.2282;-5.1421,-1.947,.1479;-1.3831,-2.2008,-.2157;-.1958,-1.383,-1.2312;3.1912,-2.1051,.2516;2.7518,-2.6385,-1.3819;-.3919,2.1104,.6643;1.1626,2.985,.6576;4.9337,-.5866,-.6936;5.2271,-2.256,-1.2238;4.4909,-1.0866,-2.3392;-.8377,2.8396,-1.6723;-.5773,4.2544,-.6318;.7149,3.7032,-1.7164; 0.6307416 0.2191397 0.1989858 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= 488 RedAO= T EigKep= 1.39D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 497 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34333223242 -2042.34333223 1 2.037837558484e+03 -8.206977868921e+03 2.439310961990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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 4.9519 250.38 0.0031 0.000 76 78 0.18370 77 78 0.65215 -2042.16135248 2 Singlet-A 5.1602 240.27 0.0046 0.000 75 78 -0.16469 76 78 0.54072 76 79 0.15333 76 80 -0.14577 77 78 -0.16984 77 79 0.27060 3 Singlet-A 5.2354 236.82 0.0398 0.000 75 78 -0.27902 76 78 -0.29161 77 78 0.11769 77 79 0.52355 4 Singlet-A 5.4193 228.78 0.0084 0.000 75 78 0.54407 75 79 0.16668 76 79 0.12649 77 79 0.29973 77 80 0.17212 5 Singlet-A 5.5011 225.38 0.0048 0.000 74 78 0.17441 75 79 -0.20752 76 78 -0.10910 76 79 0.54058 77 80 -0.22762 77 82 0.15809 6 Singlet-A 5.5546 223.21 0.0077 0.000 75 78 -0.19235 75 80 0.12705 76 79 0.26195 77 79 -0.13794 77 80 0.52973 77 82 -0.18304 7 Singlet-A 5.6956 217.68 0.0367 0.000 74 78 -0.13443 75 79 0.39638 76 78 -0.13490 76 79 0.19747 77 80 -0.26865 77 81 0.10547 77 82 -0.29831 77 84 0.11196 8 Singlet-A 5.7726 214.78 0.0084 0.000 75 78 -0.12165 75 79 0.38712 77 80 0.14187 77 82 0.44378 77 83 0.13884 77 84 -0.12405 9 Singlet-A 5.8684 211.27 0.0051 0.000 74 78 0.54405 74 80 -0.12682 75 79 0.21646 75 82 0.10705 76 78 0.12160 76 79 -0.10143 77 81 -0.10504 77 83 -0.11138 77 85 0.10181 10 Singlet-A 5.9120 209.72 0.0049 0.000 74 78 -0.22353 75 80 -0.15828 75 82 0.29758 75 83 0.19170 75 85 -0.14817 75 86 0.12237 76 82 0.10363 77 83 -0.16218 77 84 -0.22349 77 85 0.25118 77 86 -0.16188 PT13818.400S 2023-11-28T13:44:43.000 -88.86067 -88.84738 -88.80906 -77.18972 -19.16089 -19.15941 -10.24115 -10.23973 -10.23431 -10.22745 -10.17623 -10.17533 -10.17298 -10.16835 -10.16713 -7.94733 -7.93376 -7.89692 -6.67213 -5.91091 -5.90737 -5.90137 -5.89778 -5.89392 -5.88735 -5.86130 -5.85371 -5.85331 -4.83417 -4.83390 -4.83222 -1.08450 -1.04291 -0.85021 -0.81190 -0.78741 -0.76369 -0.74245 -0.70958 -0.70577 -0.70330 -0.65857 -0.63286 -0.62729 -0.56960 -0.54734 -0.52944 -0.50342 -0.48850 -0.48345 -0.47276 -0.46386 -0.45817 -0.44414 -0.43803 -0.42593 -0.41441 -0.41326 -0.40266 -0.39895 -0.39746 -0.39064 -0.38367 -0.38069 -0.37227 -0.36605 -0.35513 -0.35312 -0.35106 -0.34135 -0.31857 -0.31461 -0.29979 -0.27194 -0.24894 -0.24448 -0.23377 -0.01964 -0.00936 -0.00342 0.00612 0.00850 0.01473 0.01739 0.02119 0.02285 0.02848 0.03266 0.03559 0.03748 0.04321 0.04808 0.04949 0.05205 0.05462 0.06034 0.06381 0.06582 0.07125 0.07304 0.07622 0.07912 0.08044 0.08343 0.08898 0.08994 0.09563 0.09913 0.10488 0.10793 0.10890 0.11137 0.11699 0.11856 0.12341 0.12743 0.12904 0.13320 0.13704 0.13721 0.14175 0.14722 0.15060 0.15191 0.15697 0.16130 0.16695 0.16868 0.17431 0.17851 0.18013 0.18669 0.18806 0.18948 0.19492 0.19597 0.20220 0.20535 0.20821 0.21294 0.21617 0.21858 0.22328 0.22553 0.22941 0.23079 0.23161 0.23678 0.24185 0.24523 0.24733 0.24976 0.25592 0.25656 0.26102 0.26725 0.26947 0.27564 0.28676 0.29390 0.29970 0.30494 0.31643 0.31710 0.31902 0.32658 0.33289 0.33595 0.34168 0.35275 0.35807 0.35953 0.36586 0.37042 0.37139 0.37735 0.38017 0.38587 0.38962 0.39621 0.39989 0.40357 0.41673 0.41847 0.43190 0.44107 0.44821 0.46267 0.47123 0.47874 0.48702 0.49687 0.49946 0.51732 0.52030 0.52911 0.53388 0.53584 0.54711 0.55510 0.55929 0.56772 0.57510 0.58365 0.59224 0.59880 0.60420 0.61107 0.62693 0.63216 0.63816 0.64176 0.64639 0.64754 0.65544 0.66331 0.66645 0.67265 0.67851 0.68366 0.68828 0.69334 0.70649 0.70786 0.70951 0.71828 0.72293 0.73179 0.74016 0.74741 0.75178 0.76391 0.76534 0.77156 0.77895 0.78557 0.79754 0.82089 0.82906 0.83799 0.84134 0.85105 0.85556 0.85668 0.87593 0.88429 0.88532 0.88974 0.90316 0.91877 0.93276 0.93521 0.95217 0.96140 0.96383 0.98253 1.00189 1.00254 1.00640 1.01373 1.02199 1.03138 1.05310 1.05986 1.08470 1.09468 1.11080 1.12569 1.13649 1.16366 1.18120 1.20464 1.21080 1.23009 1.24769 1.26011 1.27097 1.27481 1.29678 1.31245 1.33933 1.36345 1.36507 1.37425 1.43647 1.44656 1.44940 1.45541 1.45847 1.46265 1.46552 1.47215 1.48110 1.51525 1.52995 1.53351 1.53875 1.54199 1.54771 1.54948 1.55694 1.56189 1.56369 1.58722 1.59216 1.59995 1.60363 1.61028 1.62102 1.63619 1.64471 1.65361 1.65743 1.66171 1.66630 1.67222 1.67764 1.69027 1.69661 1.70320 1.71299 1.71877 1.72410 1.73027 1.73792 1.74725 1.76371 1.76624 1.78352 1.79859 1.80789 1.82105 1.82510 1.83006 1.84370 1.85947 1.86592 1.87973 1.89544 1.90721 1.93148 1.93829 1.95423 1.96428 1.98066 1.99166 2.00427 2.01375 2.03043 2.03608 2.05709 2.06762 2.08286 2.09417 2.09857 2.10877 2.12432 2.12617 2.17661 2.18004 2.18976 2.21768 2.23792 2.27917 2.28409 2.30303 2.30642 2.31405 2.34539 2.40715 2.41617 2.42665 2.45658 2.46847 2.47293 2.48297 2.48791 2.49306 2.50054 2.50983 2.51629 2.51670 2.52799 2.53252 2.54136 2.55043 2.55954 2.56973 2.57340 2.57826 2.58411 2.58979 2.59621 2.62389 2.63882 2.64319 2.64728 2.65688 2.67607 2.68324 2.68616 2.71167 2.73176 2.74387 2.76086 2.76869 2.77691 2.81374 2.84701 2.85704 2.86307 2.88700 2.90575 2.91128 2.93527 2.94783 2.99353 2.99890 3.01133 3.01869 3.06751 3.10130 3.12076 3.15128 3.15893 3.19795 3.25781 3.27107 3.27494 3.30778 3.43368 3.67100 3.70898 3.75721 3.76771 3.77430 3.80187 3.81017 3.81193 3.81350 3.81925 3.82027 3.82349 3.82732 3.86233 3.98664 4.01285 4.21718 4.22489 4.23083 4.23957 5.08605 5.09874 5.11077 5.13749 5.44491 5.52919 7.15375 7.95555 7.98893 8.01986 13.92719 13.98821 14.01210 17.35809 17.36109 17.38522 17.40913 17.45749 17.46927 17.51344 17.54681 17.57605 23.71934 23.79505 23.83819 23.86212 23.93506 23.96185 23.96609 23.96759 23.98032 49.89338 49.91496 163.28052 189.15003 189.18347 189.20973 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 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.173593 0.399237 -0.124339 -0.479947 -0.062631 0.030908 0.326922 -0.491610 -0.552296 -0.577965 -0.719631 -0.181696 -0.220637 -0.468199 -0.540078 0.145694 0.142743 0.165917 0.159435 0.157010 0.147401 0.161767 0.132047 0.142557 0.196257 0.257269 0.205119 0.164366 0.189040 0.190933 0.171395 0.141778 0.152476 0.164121 0.144556 0.156488 -0.00000 -3.1249 -1.5090 -1.2108 3.6753 -118.0551 -115.0321 -132.6533 -5.3656 -8.7332 2.0875 3.8584 6.8814 -10.7398 -5.3656 -8.7332 2.0875 -29.2635 10.3646 -15.1455 9.4947 -30.8744 -16.6952 -3.6228 -0.9607 -8.8240 4.3365 -5550.6147 -1567.6958 -958.7957 -88.7143 -110.8201 -27.6510 11.4127 -35.7016 1.0600 -1202.3183 -1134.8894 -430.7569 4.8907 -23.2290 -8.6418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2023-11-28T00:00:00.000 0 Electronic spectrum Terbufos CONF563 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3433322 RMSD=2.990e-09 PG=C01 [X(C9H21O2P1S3)] 0 1.922009812 0.3829717369 1.1859421928 0 0.1428387553 -1.1105105116 -0.9490723353 0 -2.7212334932 0.1098986097 -2.1941374616 0 -1.6428370078 -0.0167263083 -0.5857705898 0 -2.2965675507 -0.7011395125 0.7222918978 0 -1.1942903631 1.3424510335 0.1495243938 0 3.630066154 -0.0715296827 0.5601024234 0 3.6044146758 -0.422641651 -0.9316110618 0 4.4582719077 1.2017335241 0.7903788597 0 4.2084470055 -1.2309911681 1.3805142513 0 0.901128669 -1.0575448919 0.7514543743 0 -3.1169001573 -1.898428908 0.6078745473 0 -0.5231011378 2.401781107 -0.5884808273 0 -4.5770468363 -1.5354418576 0.7903864438 0 -0.2530091269 3.5226676714 0.3907385455 0 4.6299427492 -0.5757704041 -1.2853665321 0 3.0516019456 -1.3442486774 -1.1243943605 0 3.1489548158 0.3740601862 -1.5221187625 0 4.4644554246 1.4911943614 1.844636836 0 4.0722223727 2.0385900154 0.2032552588 0 5.4935128718 1.0206117151 0.4850884585 0 4.2493626952 -0.9804051994 2.4422740412 0 3.6195275452 -2.144657335 1.2666053908 0 5.2244183336 -1.4554128139 1.0373260911 0 1.4805947789 -1.9758352524 0.8397706539 0 0.0897517656 -1.0986799535 1.4768376311 0 -2.9413759755 -2.3764966663 -0.3594365172 0 -2.7611874416 -2.5659221444 1.3948937551 0 0.4073140325 2.0003331672 -0.9992149297 0 -1.1730364922 2.7188094046 -1.4084417537 0 -4.9066374401 -0.8753515484 -0.0135555963 0 -5.189734562 -2.4417495776 0.7741550697 0 -4.7272082365 -1.0295802161 1.7465165805 0 0.3984152913 3.1747400872 1.1941202557 0 0.2402679442 4.3502486907 -0.1269490042 0 -1.1859906144 3.8893485728 0.8236245631 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.922,.383,1.1859;.1428,-1.1105,-.9491;-2.7212,.1099,-2.1941;-1.6428,-.0167,-.5858;-2.2966,-.7011,.7223;-1.1943,1.3425,.1495;3.6301,-.0715,.5601;3.6044,-.4226,-.9316;4.4583,1.2017,.7904;4.2084,-1.231,1.3805;.9011,-1.0575,.7515;-3.1169,-1.8984,.6079;-.5231,2.4018,-.5885;-4.577,-1.5354,.7904;-.253,3.5227,.3907;4.6299,-.5758,-1.2854;3.0516,-1.3442,-1.1244;3.149,.3741,-1.5221;4.4645,1.4912,1.8446;4.0722,2.0386,.2033;5.4935,1.0206,.4851;4.2494,-.9804,2.4423;3.6195,-2.1447,1.2666;5.2244,-1.4554,1.0373;1.4806,-1.9758,.8398;.0898,-1.0987,1.4768;-2.9414,-2.3765,-.3594;-2.7612,-2.5659,1.3949;.4073,2.0003,-.9992;-1.173,2.7188,-1.4084;-4.9066,-.8754,-.0136;-5.1897,-2.4417,.7742;-4.7272,-1.0296,1.7465;.3984,3.1747,1.1941;.2403,4.3502,-.1269;-1.186,3.8893,.8236; oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/gas/CONF563/opt-b3 #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 Terbufos CONF563 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 896 A 806 A 806 1157 896 77 77 1687.5287963275 36 36 36 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 -0.0427801130 0.000000 3.155032 0.000000 5.749714 3.352983 0.000000 4.000857 2.125321 1.940571 0.000000 4.380258 2.985255 3.056744 1.614563 0.000000 3.421416 3.001974 3.056713 1.609104 2.391514 0.000000 1.875021 3.939270 6.925154 5.396252 5.962189 5.044039 0.000000 2.821973 3.529303 6.472356 5.274279 6.134700 5.226086 1.532693 0.000000 2.694340 5.195683 7.851416 6.371967 7.018078 5.690515 1.536278 2.516529 0.000000 2.805446 4.687287 7.911801 6.291124 6.559666 6.109625 1.533607 2.522738 2.515715 0.000000 1.818259 1.862686 4.812582 3.056671 3.217629 3.242388 2.907910 3.247086 4.214157 3.371076 0.000000 5.561435 3.697404 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7.444865 7.691434 2.512142 2.510229 7.335557 8.742320 7.558323 1.775403 0.000000 4.699534 5.468714 5.074259 4.177622 4.724006 2.634609 6.241186 6.679977 6.251566 7.458416 5.369640 6.105189 2.155533 6.397556 1.091925 7.629562 7.010172 6.054050 6.222632 5.608830 7.277364 7.475132 7.726478 8.348981 6.442928 5.189859 6.613760 6.669191 3.070789 2.520407 6.102987 7.491009 6.130890 1.777153 1.774889 0.000000 C9H21O2PS3 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0839,.0176,-.8986;.1393,-.9312,1.1292;3.0438,.6706,1.6193;1.7389,.1744,.2714;2.2348,-.7095,-.9854;1.0589,1.3384,-.6072;-3.6227,-.4067,.085;-3.3285,-.4624,1.5882;-4.5879,.748,-.2234;-4.218,-1.734,-.4008;-.8818,-1.2505,-.3957;3.1669,-1.8126,-.8014;.4215,2.4789,.0332;4.5408,-1.407,-1.2964;-.1005,3.3729,-1.0697;-4.2667,-.6041,2.1359;-2.6716,-1.2959,1.8448;-2.8582,.4582,1.9379;-4.7878,.8285,-1.2952;-4.1899,1.7032,.1278;-5.5408,.569,.2841;-4.4497,-1.6951,-1.4669;-3.5389,-2.5728,-.2282;-5.1421,-1.947,.1479;-1.3831,-2.2008,-.2157;-.1958,-1.383,-1.2312;3.1912,-2.1051,.2516;2.7518,-2.6385,-1.3819;-.3919,2.1104,.6643;1.1626,2.985,.6576;4.9337,-.5866,-.6936;5.2271,-2.256,-1.2238;4.4909,-1.0866,-2.3392;-.8377,2.8396,-1.6723;-.5773,4.2544,-.6318;.7149,3.7032,-1.7164; 0.6307416 0.2191397 0.1989858 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= 806 RedAO= T EigKep= 8.77D-06 NBF= 806 NBsUse= 806 1.00D-06 EigRej= -1.00D+00 NBFU= 806 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= 885 885 885 885 885 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34868715722 -2042.42169126731 -0.073004110087 -2042.41633000373 0.005361263577 -2042.42442638292 -0.008096379192 -2042.42459631371 -0.000169930786 -2042.42461470681 -0.000018393101 -2042.42461580749 -0.000001100680 -2042.42461591671 -0.000000109221 -2042.42461593006 -0.000000013352 -2042.42461593076 -0.000000000693 -2042.42461593059 0.000000000171 -2042.42461593 11 2.037572891053e+03 -8.207399916981e+03 2.439916393783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245097104 LenY= 4244293392 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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0.59150 0.59639 0.59953 0.60295 0.60798 0.61846 0.61896 0.62602 0.62857 0.63016 0.63615 0.64427 0.64600 0.64754 0.65756 0.66292 0.66802 0.67316 0.67841 0.68322 0.69121 0.69500 0.69766 0.70205 0.70706 0.71190 0.72083 0.72471 0.72641 0.72865 0.73248 0.74274 0.76086 0.76771 0.77362 0.77757 0.78239 0.79672 0.79882 0.80503 0.81215 0.81501 0.81905 0.82351 0.82957 0.83445 0.84296 0.85099 0.85589 0.86606 0.87479 0.88179 0.88796 0.89191 0.89808 0.90449 0.91508 0.92582 0.93096 0.94032 0.94669 0.95217 0.96024 0.96278 0.97068 0.97585 0.98566 0.99484 1.00475 1.00961 1.01257 1.02077 1.02470 1.02817 1.03331 1.03908 1.04243 1.04880 1.05362 1.05749 1.06684 1.06810 1.07655 1.08214 1.08679 1.09451 1.09790 1.10288 1.11456 1.11801 1.12060 1.12226 1.12568 1.12856 1.13809 1.13856 1.14103 1.14560 1.15291 1.16253 1.16795 1.17135 1.17213 1.17652 1.18099 1.18523 1.18925 1.19265 1.19799 1.20453 1.20878 1.21320 1.22688 1.23041 1.23542 1.24224 1.24556 1.25592 1.26151 1.26581 1.27037 1.27367 1.28231 1.29284 1.29440 1.29813 1.30140 1.30889 1.31160 1.31725 1.32287 1.33650 1.34185 1.34432 1.34889 1.35619 1.36264 1.36864 1.37502 1.38417 1.39206 1.39769 1.40262 1.40903 1.41580 1.42031 1.42320 1.43057 1.43957 1.45037 1.45521 1.46077 1.46756 1.47425 1.48367 1.48643 1.49376 1.50279 1.50941 1.51819 1.52266 1.52883 1.53173 1.53922 1.55631 1.56459 1.57240 1.57487 1.59485 1.59810 1.60290 1.62103 1.63382 1.64532 1.65536 1.65868 1.66880 1.67932 1.69096 1.69864 1.70220 1.70683 1.71455 1.74317 1.75712 1.76198 1.77031 1.77644 1.78525 1.79198 1.79983 1.80378 1.80761 1.81687 1.82687 1.83109 1.84022 1.84720 1.86370 1.87318 1.87409 1.89427 1.90643 1.91541 1.92326 1.93076 1.94208 1.95363 1.95900 1.96567 1.98009 1.99482 2.00566 2.01629 2.02646 2.03518 2.04970 2.05763 2.06469 2.07449 2.08072 2.08327 2.09319 2.10601 2.10802 2.11979 2.13238 2.14005 2.14656 2.14829 2.16074 2.16730 2.17054 2.18610 2.21437 2.22570 2.23083 2.24015 2.24492 2.25989 2.27184 2.28028 2.29888 2.30995 2.31455 2.32790 2.33650 2.34139 2.34916 2.35392 2.37528 2.39335 2.41350 2.43622 2.45001 2.45593 2.46976 2.48207 2.48800 2.51797 2.54593 2.55048 2.60129 2.65466 2.67616 2.69967 2.70256 2.71749 2.76841 2.78956 2.81374 2.82063 2.83913 2.84599 2.86016 2.87278 2.87594 2.88809 2.89115 2.90218 2.91619 2.92589 2.93623 2.93818 2.94234 2.94518 2.96385 2.97218 2.99280 3.00830 3.01292 3.03330 3.04444 3.05771 3.07236 3.08261 3.09280 3.10279 3.10569 3.11998 3.12629 3.13364 3.13789 3.16528 3.17511 3.17742 3.18657 3.20125 3.20741 3.21261 3.21693 3.22645 3.23378 3.23975 3.24695 3.24930 3.25775 3.26584 3.27355 3.27860 3.30414 3.30676 3.32062 3.32936 3.34069 3.34838 3.36437 3.37544 3.38422 3.38936 3.41165 3.42359 3.43880 3.44722 3.46469 3.48303 3.52074 3.54116 3.55280 3.56749 3.59675 3.60223 3.61391 3.62071 3.62857 3.64451 3.65869 3.67169 3.69322 3.69985 3.70597 3.77534 3.81273 3.82274 3.82727 3.84394 3.85052 3.85458 3.86296 3.86946 3.87674 3.88768 3.89078 3.90260 3.93440 3.93500 3.94132 3.94940 3.95685 4.03502 4.08620 4.09728 4.12846 4.13953 4.21100 4.22791 4.24780 4.25577 4.27024 4.27674 4.29470 4.29956 4.30713 4.31323 4.31707 4.31909 4.32434 4.33213 4.33386 4.33651 4.34870 4.35447 4.36150 4.36381 4.37149 4.38797 4.39391 4.40708 4.41389 4.43289 4.43852 4.47235 4.47872 4.48522 4.49830 4.50991 4.51335 4.51999 4.53395 4.54525 4.54745 4.56615 4.57498 4.57949 4.58392 4.58658 4.59061 4.60173 4.61682 4.63860 4.65543 4.66964 4.67153 4.68720 4.69469 4.70965 4.71528 4.72749 4.73840 4.75392 4.77847 4.80823 4.82329 4.84620 4.85875 4.88849 4.90039 4.91240 4.93192 4.94234 4.97746 4.99476 5.12858 5.13761 5.15060 5.16904 5.18196 5.22412 5.25140 5.25572 5.27467 5.32066 5.32836 5.35750 5.39130 5.42985 5.46036 5.47063 5.47567 5.48263 5.51338 5.52317 5.54220 5.57206 5.59370 5.62285 5.66835 5.70620 5.73345 5.74880 5.75488 5.76106 5.78513 5.78735 5.79403 5.80104 5.81200 5.82784 5.85628 5.86483 5.87135 5.87964 5.90930 6.00485 6.27782 6.36274 6.46010 7.14784 7.16873 7.18680 7.19949 7.20494 7.20968 7.21947 7.23299 7.25877 7.27394 7.28858 7.29963 7.39245 7.42968 7.43372 7.45860 7.46711 7.48975 7.50401 7.57954 7.60065 7.71091 7.73203 7.73730 7.74916 7.83548 7.84169 7.88585 7.89145 7.94235 7.95221 7.95627 7.97676 7.98252 8.06126 8.09062 8.17740 8.21656 8.22129 8.23779 8.24382 8.24740 8.25193 8.27231 8.37877 8.44257 8.49535 8.59548 8.61580 14.22833 14.29539 14.31774 14.40172 14.41659 14.42943 14.44035 14.48893 14.55554 14.71263 14.79316 14.88534 14.97692 17.46242 17.48896 17.54341 17.63815 17.77977 17.80013 17.90592 17.94338 18.04423 24.00904 24.13689 24.22694 24.24380 24.37900 24.39316 24.47715 24.48800 24.50498 50.16488 50.17980 164.12786 189.35564 189.36025 189.57994 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 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.472979 -0.442580 -0.624766 1.095716 -0.492545 -0.438254 0.096152 -0.498968 -0.305724 -0.337725 -0.173835 0.198477 0.004657 -0.545529 -0.563678 0.157071 0.163953 0.162224 0.163007 0.158350 0.157074 0.155638 0.140817 0.155594 0.189294 0.230370 0.174760 0.150633 0.212602 0.185535 0.179110 0.148498 0.149987 0.170309 0.148310 0.148444 -0.00000 -3.0889 -1.4665 -1.3169 3.6642 -117.7268 -114.8941 -131.3802 -5.1562 -8.7743 1.8453 3.6069 6.4396 -10.0465 -5.1562 -8.7743 1.8453 -26.8071 9.7800 -14.7327 9.6024 -29.6830 -16.4498 -2.4356 -1.0763 -8.6503 4.0039 -5542.8526 -1570.1507 -954.7572 -84.7153 -106.4692 -25.1485 10.6161 -35.5722 0.6385 -1201.7383 -1130.9607 -429.9920 4.2301 -22.4772 -8.0288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2023-11-28T00:00:00.000 0 Single Point Terbufos CONF563 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.4246159 RMSD=6.799e-09 Dipole=1.1386652,-0.3630175,0.8061412 Quadrupole=4.1393394,4.3546784,-8.4940178,3.0635081,-5.0330134,-3.6395754 PG=C01 [X(C9H21O2P1S3)] 0 1.922009812 0.3829717369 1.1859421928 0 0.1428387553 -1.1105105116 -0.9490723353 0 -2.7212334932 0.1098986097 -2.1941374616 0 -1.6428370078 -0.0167263083 -0.5857705898 0 -2.2965675507 -0.7011395125 0.7222918978 0 -1.1942903631 1.3424510335 0.1495243938 0 3.630066154 -0.0715296827 0.5601024234 0 3.6044146758 -0.422641651 -0.9316110618 0 4.4582719077 1.2017335241 0.7903788597 0 4.2084470055 -1.2309911681 1.3805142513 0 0.901128669 -1.0575448919 0.7514543743 0 -3.1169001573 -1.898428908 0.6078745473 0 -0.5231011378 2.401781107 -0.5884808273 0 -4.5770468363 -1.5354418576 0.7903864438 0 -0.2530091269 3.5226676714 0.3907385455 0 4.6299427492 -0.5757704041 -1.2853665321 0 3.0516019456 -1.3442486774 -1.1243943605 0 3.1489548158 0.3740601862 -1.5221187625 0 4.4644554246 1.4911943614 1.844636836 0 4.0722223727 2.0385900154 0.2032552588 0 5.4935128718 1.0206117151 0.4850884585 0 4.2493626952 -0.9804051994 2.4422740412 0 3.6195275452 -2.144657335 1.2666053908 0 5.2244183336 -1.4554128139 1.0373260911 0 1.4805947789 -1.9758352524 0.8397706539 0 0.0897517656 -1.0986799535 1.4768376311 0 -2.9413759755 -2.3764966663 -0.3594365172 0 -2.7611874416 -2.5659221444 1.3948937551 0 0.4073140325 2.0003331672 -0.9992149297 0 -1.1730364922 2.7188094046 -1.4084417537 0 -4.9066374401 -0.8753515484 -0.0135555963 0 -5.189734562 -2.4417495776 0.7741550697 0 -4.7272082365 -1.0295802161 1.7465165805 0 0.3984152913 3.1747400872 1.1941202557 0 0.2402679442 4.3502486907 -0.1269490042 0 -1.1859906144 3.8893485728 0.8236245631