Gaussian 16 GINC-HAMILTON08 APULGAR Optimization Triazophos CONF76 gas EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 82 82 552 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H16N3O3PS)] C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.1854609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.347,-.6184,-1.7911;2.3616,.0186,.0091;.951,.712,.4913;2.7184,-.993,1.1736;3.3413,1.2049,.3929;-2.2397,-.214,.1094;-1.3084,.7529,.112;-.3719,-1.2417,.5323;-3.6004,.0864,-.0908;-.2191,.0849,.369;2.7216,-2.4177,.9948;3.4957,2.3475,-.4612;-1.6588,-1.3968,.3632;-4.4711,-.8954,-.5453;-4.0605,1.3701,.1713;-5.8135,-.5949,-.7095;-5.4021,1.6597,-.0117;2.6965,-3.0495,2.3644;4.8362,2.3004,-1.1551;-6.2851,.6815,-.4447;1.853,-2.7228,.4118;3.62,-2.7002,.4426;2.6878,2.3998,-1.1953;3.4108,3.2217,.1849;-2.1994,-2.3261,.4406;-4.1112,-1.8847,-.7956;-3.3698,2.1288,.5099;2.7277,-4.1345,2.2654;3.5522,-2.7422,2.9649;1.7846,-2.7842,2.8981;4.9804,3.2089,-1.7406;5.6512,2.2307,-.4355;4.8929,1.4479,-1.8309;-6.4888,-1.3621,-1.0632;-5.7586,2.6607,.1909;-7.3322,.914,-.5821; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911225/Gau-1742249.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911225/" chk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/gas/CONF76/opt-b3ly #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 Triazophos CONF76 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 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9096 1.6442 1.5832 1.5858 1.3331 1.436 1.4349 1.3425 1.4078 1.342 1.3035 1.3453 1.3073 1.3888 1.3886 1.5085 1.0897 1.0917 1.5102 1.0929 1.0902 1.0779 1.3854 1.082 1.3847 1.0805 1.3863 1.0816 1.3871 1.0817 1.09 1.0896 1.0894 1.0904 1.0895 1.0893 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 114.24 118.8169 118.8463 104.3059 98.2516 99.251 121.8499 122.8756 121.2101 121.1311 109.5272 129.3008 102.1787 102.3074 120.1076 119.3899 120.5025 120.6979 123.5325 115.7455 107.6006 110.0386 108.7588 110.81 111.3783 108.2358 110.1322 110.9985 106.1042 110.4236 111.4943 107.5893 110.241 123.8073 125.9292 119.533 120.9021 119.5482 119.3079 119.7686 120.9229 120.4465 119.3345 120.2107 120.6987 119.2188 120.0821 109.5102 111.6675 110.9034 107.9512 108.1081 108.5882 109.7649 111.2501 110.837 107.996 108.1852 108.7109 119.4967 120.2024 120.2993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 52.9396 -78.3872 179.8055 -15.2296 113.3698 -145.584 43.3583 -80.2493 173.6936 -146.0685 35.7935 -163.4824 -42.6559 75.7459 -107.0487 15.5541 132.1521 177.887 0.0069 157.7629 -22.2877 -24.8192 155.1301 -0.0555 178.3095 -177.7104 0.6545 -178.2326 0.0443 178.1458 -0.0767 0.0757 -178.2465 178.5561 -2.9351 -1.3926 177.1161 -179.2709 0.9945 0.6783 -179.0563 -178.3579 -58.8457 62.413 61.3016 -179.1861 -57.9274 -59.2478 60.2645 -178.4768 -175.5485 -56.0778 65.006 61.511 -179.0184 -57.9345 -58.0402 61.4305 -177.4857 1.0739 -179.9666 -177.4553 1.5042 0.3631 -179.8754 -179.9054 -0.1439 -0.0487 179.4891 -178.999 0.5388 -0.6771 179.7855 179.5634 0.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 572 A 552 A 876 572 1869.9255431438 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= 552 RedAO= T EigKep= 2.16D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Berny optimization. local minimum Step number 25 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00135 0.00469 0.00508 0.00637 0.00657 0.01086 0.01944 0.02046 0.02242 0.02260 0.02264 0.02265 0.02271 0.02272 0.02277 0.02279 0.02389 0.02608 0.02702 0.02981 0.04204 0.05192 0.05293 0.05314 0.05565 0.05680 0.05767 0.05869 0.05885 0.05914 0.11157 0.11502 0.12940 0.13413 0.13749 0.14386 0.15364 0.15891 0.15966 0.15993 0.15998 0.16000 0.16001 0.16002 0.16003 0.16015 0.16025 0.16253 0.16794 0.20201 0.21345 0.21563 0.21933 0.21978 0.22012 0.22993 0.23117 0.24008 0.24556 0.24778 0.25219 0.25821 0.28833 0.31305 0.31438 0.32122 0.34499 0.34650 0.34782 0.34802 0.34820 0.34863 0.34875 0.34894 0.34925 0.35264 0.35757 0.35793 0.35818 0.35922 0.35940 0.36295 0.37596 0.40213 0.41542 0.43421 0.43688 0.44940 0.46485 0.47688 0.47963 0.48089 0.48748 0.52228 0.53208 0.53904 0.54576 0.59268 0.59282 0.68594 0.72692 -2.20370519e-08 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 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.65768 3.14173 3.00746 3.00948 2.54573 2.76121 2.75811 2.58143 2.68625 2.55881 2.48803 2.56624 2.49311 2.63752 2.63628 2.85947 2.06131 2.06414 2.86338 2.06498 2.06142 2.03731 2.63132 2.04684 2.62965 2.04408 2.63388 2.04792 2.63568 2.04805 2.06689 2.06365 2.06346 2.06744 2.06385 2.06241 2.04764 1.98357 2.07262 2.08263 1.83498 1.71023 1.72640 2.14400 2.15423 2.10438 2.12070 1.90894 2.25313 1.77774 1.78617 2.09004 2.08534 2.10781 2.10396 2.15421 2.02459 1.86323 1.88660 1.89105 1.95815 1.95584 1.90617 1.91265 1.91342 1.83423 1.94784 1.95791 1.89415 1.92733 2.15287 2.20266 2.08367 2.10154 2.09766 2.08064 2.08278 2.11976 2.10067 2.08429 2.09804 2.10440 2.08287 2.09590 1.90991 1.93489 1.93181 1.89550 1.89436 1.89654 1.91542 1.92835 1.92670 1.89500 1.89767 1.90010 2.08889 2.09652 2.09775 0.82289 -1.47202 3.03892 -0.43442 1.80823 -2.71485 0.91280 -1.23256 -3.09646 -2.38616 0.78830 3.07597 -1.09731 0.96636 -1.87917 0.26424 2.29689 3.11367 0.00058 2.64264 -0.50120 -0.53359 2.60574 -0.00042 3.11545 -3.11070 0.00517 -3.11166 -0.00058 3.11046 0.00035 0.00006 -3.11490 3.11368 -0.05455 -0.02562 3.08932 -3.12715 0.01953 0.01217 -3.12434 -3.13525 -1.04495 1.06096 1.08431 -3.10857 -1.00266 -1.06750 1.02280 3.12871 -3.07840 -0.98930 1.11341 1.08193 -3.11215 -1.00944 -1.04806 1.04105 -3.13943 0.01990 3.14093 -3.09511 0.02592 0.00714 -3.13987 -3.13965 -0.00347 -0.00096 3.13145 -3.12183 0.01058 -0.01272 3.13806 3.13433 0.00192 -0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 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 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.65762 3.14180 3.00745 3.00953 2.54570 2.76120 2.75809 2.58137 2.68627 2.55887 2.48807 2.56628 2.49312 2.63752 2.63629 2.85947 2.06132 2.06416 2.86339 2.06498 2.06143 2.03730 2.63133 2.04684 2.62965 2.04409 2.63389 2.04792 2.63570 2.04805 2.06690 2.06366 2.06346 2.06745 2.06385 2.06242 2.04764 1.98360 2.07262 2.08265 1.83495 1.71022 1.72639 2.14401 2.15423 2.10436 2.12072 1.90896 2.25308 1.77774 1.78617 2.09003 2.08533 2.10782 2.10398 2.15419 2.02458 1.86322 1.88662 1.89104 1.95814 1.95584 1.90618 1.91262 1.91343 1.83426 1.94784 1.95793 1.89414 1.92732 2.15286 2.20269 2.08367 2.10153 2.09767 2.08064 2.08277 2.11976 2.10067 2.08429 2.09805 2.10440 2.08287 2.09590 1.90990 1.93489 1.93180 1.89551 1.89437 1.89654 1.91543 1.92835 1.92669 1.89501 1.89767 1.90009 2.08889 2.09652 2.09774 0.82256 -1.47234 3.03863 -0.43461 1.80804 -2.71506 0.91313 -1.23227 -3.09613 -2.38573 0.78868 3.07645 -1.09683 0.96685 -1.87952 0.26386 2.29652 3.11371 0.00056 2.64240 -0.50145 -0.53377 2.60557 -0.00042 3.11543 -3.11076 0.00509 -3.11167 -0.00055 3.11046 0.00032 0.00008 -3.11487 3.11367 -0.05456 -0.02563 3.08932 -3.12714 0.01953 0.01217 -3.12434 -3.13515 -1.04485 1.06106 1.08440 -3.10849 -1.00258 -1.06742 1.02288 3.12879 -3.07844 -0.98932 1.11337 1.08191 -3.11216 -1.00946 -1.04808 1.04104 -3.13945 0.01990 3.14093 -3.09510 0.02592 0.00714 -3.13987 -3.13965 -0.00348 -0.00096 3.13145 -3.12182 0.01059 -0.01272 3.13806 3.13433 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001697 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.100359e-08 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 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9356 1.6625 1.5915 1.5926 1.3471 1.4612 1.4595 1.366 1.4215 1.3541 1.3166 1.358 1.3193 1.3957 1.3951 1.5132 1.0908 1.0923 1.5152 1.0927 1.0909 1.0781 1.3924 1.0831 1.3915 1.0817 1.3938 1.0837 1.3947 1.0838 1.0938 1.092 1.0919 1.094 1.0921 1.0914 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 113.6504 118.7524 119.3257 105.1367 97.9892 98.9157 122.8421 123.428 120.5723 121.5071 109.3741 129.0947 101.8572 102.34 119.7502 119.481 120.7687 120.5478 123.4269 116.0005 106.755 108.094 108.3491 112.1935 112.0613 109.2156 109.5865 109.6309 105.0937 111.6033 112.1802 108.5267 110.4281 123.3506 126.2029 119.3858 120.4096 120.187 119.2118 119.3345 121.453 120.3595 119.421 120.209 120.5735 119.3396 120.0862 109.4299 110.8611 110.6844 108.6041 108.5389 108.6636 109.7454 110.4861 110.3919 108.5756 108.7282 108.8678 119.6843 120.1215 120.1921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 47.1482 -84.3404 174.1174 -24.8903 103.6041 -155.5494 52.2996 -70.6207 -177.4143 -136.7167 45.1662 176.2402 -62.8711 55.3686 -107.6682 15.1396 131.6019 178.4002 0.0332 151.4124 -28.7168 -30.5727 149.2981 -0.024 178.5021 -178.23 0.2961 -178.2852 -0.0334 178.216 0.02 0.0034 -178.4708 178.401 -3.1257 -1.4682 177.0051 -179.1724 1.1187 0.6971 -179.0118 -179.6364 -59.871 60.7887 62.1266 -178.108 -57.4483 -61.1632 58.6022 179.2619 -176.3796 -56.6826 63.7937 61.9901 -178.3129 -57.8366 -60.0494 59.6475 -179.8762 1.1401 179.9619 -177.3367 1.4852 0.4088 -179.9014 -179.8887 -0.1989 -0.055 179.4188 -178.8675 0.6063 -0.7288 179.7977 179.5837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0337390818 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.347,-.6184,-1.7911;2.3616,.0186,.0091;.951,.712,.4913;2.7184,-.993,1.1736;3.3413,1.2049,.3929;-2.2397,-.214,.1094;-1.3085,.7529,.112;-.3719,-1.2417,.5323;-3.6004,.0864,-.0908;-.2191,.0849,.3689;2.7216,-2.4177,.9948;3.4957,2.3475,-.4611;-1.6588,-1.3969,.3632;-4.4711,-.8954,-.5453;-4.0605,1.3701,.1713;-5.8135,-.5949,-.7095;-5.4021,1.6597,-.0117;2.6965,-3.0495,2.3644;4.8362,2.3004,-1.1551;-6.2851,.6815,-.4447;1.853,-2.7228,.4118;3.62,-2.7002,.4426;2.6878,2.3998,-1.1953;3.4108,3.2217,.1849;-2.1994,-2.3261,.4406;-4.1112,-1.8847,-.7956;-3.3698,2.1288,.5099;2.7277,-4.1345,2.2654;3.5522,-2.7422,2.9649;1.7846,-2.7842,2.8981;4.9804,3.2089,-1.7406;5.6512,2.2307,-.4354;4.8929,1.4479,-1.8309;-6.4888,-1.3621,-1.0632;-5.7586,2.6607,.1909;-7.3322,.914,-.5821; 0.000000 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5.583001 3.666357 6.619044 7.119943 8.005179 8.421180 2.174042 6.418377 8.815202 0.000000 3.042386 2.909592 4.134199 2.081587 4.021122 6.051217 5.720921 3.983461 7.423802 4.469554 1.092298 5.284874 5.136322 7.947995 8.418219 9.337075 9.735647 2.173566 5.715401 10.152283 1.779675 0.000000 3.240557 2.677093 2.755977 4.124463 2.096646 5.420758 4.139945 4.937623 6.438397 3.793377 5.358787 1.092739 5.783942 7.550820 6.592121 8.649521 7.824351 6.505282 2.170081 8.775101 5.581944 5.463495 0.000000 4.555821 3.380519 3.452241 4.355173 2.036999 6.496431 5.170414 5.828526 7.551322 4.711201 5.781058 1.090856 6.796460 8.778729 7.563168 9.873570 8.811907 6.595480 2.175759 9.893478 6.187695 6.049947 1.772446 0.000000 5.400147 5.249631 4.411016 5.360656 6.663063 2.144968 3.248320 2.140801 2.850387 3.141646 5.053466 7.386745 1.078097 2.903580 4.134720 4.203079 5.127774 5.987748 8.554109 5.160902 4.006650 5.547941 6.826341 7.843125 0.000000 6.479390 6.778184 5.835827 7.302429 8.127703 2.666929 3.946025 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4.399834 7.853604 4.978300 2.156207 6.299981 5.519226 8.534765 8.670123 9.874893 9.993730 1.091934 7.125532 10.541493 2.508699 3.077097 6.665893 6.601734 5.835779 8.168670 8.389632 1.774280 1.774274 0.000000 4.721162 4.501980 5.124156 5.677793 3.378437 7.914389 6.650344 7.294708 8.899347 6.254465 6.889449 2.147784 8.222355 9.967170 8.998883 11.029082 10.159427 7.855630 1.094042 11.121076 7.402629 6.756388 2.518149 2.513323 9.235300 10.080856 8.316965 8.786072 7.579275 8.169121 0.000000 4.581716 4.005078 4.982644 4.749652 2.662443 8.169972 6.958009 7.097678 9.338422 6.251676 5.944201 2.155702 8.215345 10.402982 9.586193 11.587524 10.858240 6.665631 1.092141 11.799304 6.659308 5.825612 3.073410 2.520996 9.177650 10.408478 8.909089 7.610553 6.212533 7.009332 1.775092 0.000000 3.286991 3.440482 4.526003 4.552653 2.717016 7.336065 6.221500 6.386745 8.453311 5.588905 5.550288 2.153946 7.396846 9.380628 8.826288 10.552618 10.057885 6.594098 1.091380 10.864479 6.112410 5.233321 2.500446 3.075285 8.323942 9.311058 8.296842 7.423800 6.335471 7.084348 1.776171 1.776174 0.000000 8.723333 9.030144 7.920810 9.657539 10.256974 4.577538 5.745957 6.366028 3.387650 6.626209 9.561388 10.443484 5.077353 2.143784 3.876498 1.083711 3.395615 10.643716 11.560124 2.153387 8.568806 9.880071 9.542912 10.826880 4.698704 2.469538 4.957969 10.797059 11.600557 10.505360 11.893366 12.440289 11.330026 0.000000 8.914454 8.618763 7.094166 9.491421 9.273860 4.572158 4.914995 6.702991 3.384351 6.182164 10.013470 9.071680 5.787710 3.872040 2.142175 3.394767 1.083780 11.062132 10.346570 2.153001 9.252917 10.545632 8.182858 9.054329 6.118438 4.954444 2.487105 11.599163 11.832557 10.703189 10.429966 11.213316 10.504887 4.293852 0.000000 9.746363 9.792935 8.428585 10.577388 10.741546 5.286825 6.117150 7.414416 3.865449 7.278215 10.791445 10.686971 6.225622 3.398632 3.400864 2.152340 2.153946 11.869959 11.885030 1.083566 9.883892 11.222238 9.748505 10.861774 6.167322 4.292845 4.305060 12.207519 12.757451 11.600493 12.049323 12.793282 11.847552 2.482856 2.482969 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1691,-.2765,1.9511;2.3761,-.1549,.0305;.9716,-.4429,-.8113;2.9665,1.1853,-.5925;3.3049,-1.207,-.7221;-2.2469,.358,-.1473;-1.3136,-.5822,-.4802;-.3398,1.4454,-.1876;-3.6279,.0338,-.0549;-.2048,.1276,-.4867;2.8806,2.486,.0678;3.114,-2.6405,-.5247;-1.6379,1.5557,.0204;-4.4516,.7528,.8126;-4.1442,-.9999,-.8366;-5.8096,.4512,.8725;-5.5003,-1.3011,-.7546;3.6368,3.4671,-.8012;4.2489,-3.1935,.3131;-6.3384,-.575,.0914;1.8261,2.7482,.1638;3.3207,2.3959,1.0635;2.1433,-2.8204,-.0562;3.0983,-3.0659,-1.5291;-2.169,2.4617,.2644;-4.0358,1.5218,1.4522;-3.4818,-1.5525,-1.4892;3.6055,4.4592,-.3418;4.6809,3.1661,-.9097;3.1862,3.5299,-1.7939;4.1432,-4.2782,.4088;5.211,-2.9777,-.1565;4.2359,-2.7508,1.3106;-6.4496,1.0087,1.5463;-5.9033,-2.1048,-1.3598;-7.394,-.8127,.148; 0.5440939 0.1348815 0.1190948 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= 562 562 562 562 562 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= 552 RedAO= T EigKep= 2.28D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 -1.29362748e+00 4.28103352e-01 -1.29889854e-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 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000044864 -0.005019553 -0.013954428 0.002966044 0.002354230 0.004677219 0.005400197 0.008730188 0.002483883 0.000511423 0.003872265 0.004843393 0.002318693 -0.002493582 0.005778106 -0.011038737 -0.002502613 -0.001445903 0.000984986 0.019680818 -0.002778115 0.011893441 -0.010484573 0.003637119 -0.003212874 0.000661538 -0.000380963 0.004342027 0.000035627 0.001390457 0.000532074 -0.012018840 -0.000937819 0.000253977 0.011050265 -0.005204209 -0.007906325 -0.014851889 0.001143289 0.000645785 -0.005996100 -0.001888753 0.002229539 0.005100161 0.001995292 -0.003240102 -0.003997151 -0.001690227 -0.001923638 0.005083131 0.000985394 -0.000139703 -0.001564678 0.003011020 0.003108747 -0.000048670 -0.002008368 -0.005252886 0.001210361 -0.000565600 -0.001375915 0.001526457 -0.000277420 0.001457109 0.000911798 -0.000689350 -0.001337584 -0.001767479 0.000452095 0.000002705 0.000188421 0.001755160 -0.000310611 0.000144346 -0.000210190 0.000821566 -0.000499472 0.000026543 0.001055715 -0.000187791 0.000196270 0.000028562 -0.002712139 -0.000724966 0.001584988 0.001559612 0.000346656 -0.001579018 0.001349362 0.000297158 -0.000040886 0.002281225 -0.001429040 0.000678724 -0.000515948 0.002118569 -0.000409942 -0.001741168 -0.000483572 -0.000994745 -0.001115581 -0.000561776 -0.000546883 0.001418097 0.000309998 -0.001551316 0.000359327 -0.000216923 0.019680818 0.004411224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1596.76169435960 -1596.76169638981 -0.000002030216 -1596.76169639254 -0.000000002731 -1596.76169641289 -0.000000020350 -1596.76169641438 -0.000000001486 -1596.76169641446 -0.000000000075 -1596.76169641463 -0.000000000171 -1596.76169641454 0.000000000085 -1596.76169641454 -0.000000000002 -1596.76169641 9 1.592244112862e+03 -7.465004900381e+03 2.422890817093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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) PT103943.700S 2024-01-15T16:21:22.000 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 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.157924 -0.017062 -0.151781 0.008258 -0.042018 0.252372 -0.130792 -0.088667 -0.586756 0.047041 -0.324393 -0.245590 0.081479 0.421493 0.360760 -0.478722 -0.486558 -0.414704 -0.457776 -0.047947 0.205751 0.184449 0.201654 0.170249 0.126691 0.114410 0.154489 0.142104 0.152367 0.152521 0.139794 0.151409 0.168825 0.131217 0.133194 0.130164 -0.00000 -88.80606 -77.20644 -19.17688 -19.15810 -19.15795 -14.42513 -14.35096 -14.32667 -10.29616 -10.26176 -10.24678 -10.23787 -10.23074 -10.20325 -10.19957 -10.19774 -10.19704 -10.19502 -10.16709 -10.16587 -7.89406 -6.68644 -5.85854 -5.85071 -5.85046 -4.84908 -4.84812 -4.84668 -1.12546 -1.09736 -1.06164 -1.04355 -0.93631 -0.88848 -0.85412 -0.79115 -0.77594 -0.76684 -0.76283 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0.98741 0.98954 0.99886 1.00683 1.01577 1.03074 1.03413 1.03961 1.05360 1.05981 1.07047 1.07726 1.08606 1.09941 1.11961 1.12182 1.13105 1.15332 1.16588 1.17886 1.20924 1.21596 1.22224 1.23553 1.24167 1.25676 1.27157 1.27685 1.27822 1.28264 1.30564 1.32311 1.32755 1.33061 1.34926 1.35625 1.37259 1.39322 1.42949 1.45078 1.45646 1.45941 1.46731 1.48112 1.48561 1.49858 1.50972 1.52130 1.53488 1.54041 1.54707 1.55048 1.55360 1.55771 1.56239 1.56333 1.58156 1.58681 1.59739 1.61634 1.62894 1.63699 1.64185 1.64232 1.64880 1.65999 1.66222 1.67269 1.68194 1.69199 1.70891 1.71327 1.72419 1.74098 1.75148 1.75326 1.75849 1.76039 1.78867 1.79389 1.79873 1.80516 1.81704 1.83123 1.83326 1.83849 1.84563 1.85386 1.86446 1.86753 1.88559 1.89148 1.90840 1.91406 1.92110 1.93471 1.94606 1.95519 1.95816 1.96684 2.00059 2.01012 2.01229 2.02680 2.03291 2.04899 2.05698 2.06786 2.09488 2.10190 2.10974 2.14737 2.16563 2.17559 2.19938 2.24845 2.26331 2.26635 2.28507 2.30702 2.31136 2.32127 2.33994 2.35744 2.37360 2.38300 2.39124 2.40954 2.42414 2.45888 2.46664 2.47497 2.48123 2.48651 2.48798 2.49840 2.52239 2.56150 2.57273 2.57515 2.57989 2.59081 2.61144 2.62154 2.63107 2.63716 2.64102 2.65352 2.65550 2.65764 2.66746 2.67924 2.68851 2.70054 2.71017 2.71896 2.74003 2.75410 2.76425 2.76850 2.77960 2.78960 2.80050 2.80736 2.81076 2.82482 2.83270 2.84744 2.85767 2.86825 2.87448 2.88485 2.89052 2.89858 2.90863 2.91349 2.91903 2.92894 2.95214 2.95654 2.99343 3.00571 3.04760 3.06521 3.07021 3.08741 3.10809 3.13969 3.16312 3.19082 3.21219 3.24232 3.27084 3.28335 3.33744 3.34763 3.35066 3.44079 3.45981 3.46839 3.48243 3.51278 3.58305 3.63290 3.65167 3.71131 3.80563 3.80900 3.81427 3.81652 3.82327 3.82336 3.83910 3.90024 3.95828 3.97412 3.97736 3.99710 4.01569 4.02191 4.03665 4.13111 4.14841 4.18060 4.21715 4.22749 4.50325 4.64108 4.79339 4.82989 5.04018 5.06441 5.07046 5.09914 5.12380 5.17249 5.21182 5.41915 5.43185 5.52674 5.74787 7.23672 8.00447 13.94717 14.01538 14.05469 17.38359 17.41613 17.50370 23.60955 23.84508 23.84832 23.86371 23.92617 23.94210 23.94346 23.96623 23.97749 24.05436 24.08135 24.17739 35.48541 35.53900 35.69232 49.90094 49.91653 49.93916 163.35296 189.20577 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 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.142349 0.022326 -0.178007 -0.047043 -0.060990 0.294313 -0.129764 -0.105210 -0.656563 0.078023 -0.330072 -0.231523 0.091213 0.409651 0.379517 -0.445074 -0.468550 -0.464345 -0.478546 -0.045330 0.210092 0.199195 0.200084 0.175137 0.131831 0.119846 0.153108 0.144175 0.153982 0.151707 0.140829 0.154279 0.172806 0.133598 0.135345 0.132308 -0.00000 -1.41828033e+00 4.13872667e-01 -2.09541534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6049 1.0520 -0.5326 3.7928 -110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004 11.6023 4.5594 -16.1616 -3.4734 -3.6266 6.1004 -91.6617 -0.2340 -16.0924 42.2772 -11.4429 8.7822 -3.0412 0.5675 -7.1001 -16.1838 -8618.5379 -2020.8757 -722.6402 91.9814 -121.4826 -42.6241 39.0823 -39.7924 15.4773 -1764.7711 -1750.3256 -473.9113 132.6760 -7.7619 -7.5124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1596.7616964 3.171E-9 9.232E-6 8.8262017,3.7483511,-12.5745528,3.2968377,2.6549912,-2.5872815 C01 [X(C12H16N3O3P1S1)] -1.4558456 -0.1933737 0.264268 0.000003264 -0.000000492 0.000001691 -0.000003980 -0.000016983 -0.000020701 -0.000018133 0.000006425 0.000016495 -0.000000703 -0.000017551 0.000002258 0.000020267 0.000017927 -0.000012819 0.000013340 0.000035771 -0.000002430 -0.000024696 0.000018448 -0.000015018 0.000007183 -0.000023151 0.000004156 -0.000019992 0.000000197 -0.000004150 0.000018520 0.000005943 0.000004959 -0.000000313 0.000011571 0.000003554 -0.000008133 -0.000002217 0.000016331 0.000004447 -0.000036358 0.000010814 0.000005308 -0.000007040 -0.000002551 0.000002759 0.000004047 0.000003095 -0.000002842 0.000001146 0.000000507 0.000000324 0.000003844 0.000000944 0.000003503 -0.000005890 0.000010499 0.000008238 0.000003269 -0.000006003 -0.000001901 -0.000000754 -0.000000824 -0.000002965 0.000000220 -0.000000619 0.000001380 -0.000001265 -0.000003034 0.000000321 -0.000002286 -0.000004722 -0.000001479 0.000000529 0.000000303 -0.000002276 0.000003932 -0.000000017 0.000001386 0.000000818 0.000000973 0.000003318 -0.000000790 0.000000315 -0.000001417 -0.000000088 -0.000003000 0.000000750 0.000003393 -0.000001830 -0.000002127 0.000003684 -0.000001259 -0.000001003 0.000000125 -0.000000681 0.000000079 -0.000003219 0.000002384 -0.000001516 -0.000004745 0.000000319 -0.000000293 -0.000000335 0.000000009 -0.000000040 0.000000970 -0.000000016 -0.000000576 0.000000906 0.000000070 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2495,-.7772,-1.7211;2.3826,-.1211,.095;.9835,.5811,.6547;2.8294,-1.1294,1.2424;3.3779,1.079,.4198;-2.2711,-.1953,.1584;-1.268,.7318,.1454;-.4721,-1.3017,.7591;-3.6135,.1582,-.1477;-.2285,.0109,.5104;2.6478,-2.5768,1.1576;3.3234,2.3176,-.3503;-1.7675,-1.3968,.5278;-4.4703,-.7925,-.7046;-4.0594,1.4536,.1156;-5.7929,-.4479,-.9704;-5.3794,1.7886,-.1701;3.284,-3.1695,2.3961;4.5301,2.4018,-1.2629;-6.2519,.8412,-.7055;1.5777,-2.7815,1.106;3.1262,-2.9303,.2415;2.3886,2.3583,-.9146;3.3138,3.1148,.3943;-2.37,-2.2844,.6348;-4.1051,-1.7819,-.9514;-3.3712,2.1764,.5326;3.1783,-4.2579,2.3741;4.347,-2.9236,2.4429;2.7979,-2.7916,3.2979;4.5258,3.3583,-1.794;5.4531,2.3296,-.6837;4.5094,1.5938,-1.9962;-6.4585,-1.1854,-1.4034;-5.7276,2.7948,.0321;-7.2794,1.108,-.9226; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization Triazophos CONF76 gas EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2495,-.7772,-1.7211;2.3826,-.1211,.095;.9835,.5811,.6547;2.8294,-1.1294,1.2424;3.3779,1.079,.4198;-2.2711,-.1953,.1584;-1.268,.7318,.1454;-.4721,-1.3017,.7591;-3.6135,.1582,-.1477;-.2285,.0109,.5104;2.6478,-2.5768,1.1576;3.3234,2.3176,-.3503;-1.7675,-1.3968,.5278;-4.4703,-.7925,-.7046;-4.0594,1.4536,.1156;-5.7929,-.4479,-.9704;-5.3794,1.7886,-.1701;3.284,-3.1695,2.3961;4.5301,2.4018,-1.2629;-6.2519,.8412,-.7055;1.5777,-2.7815,1.106;3.1262,-2.9303,.2415;2.3886,2.3583,-.9146;3.3138,3.1148,.3943;-2.37,-2.2844,.6348;-4.1051,-1.7819,-.9514;-3.3712,2.1764,.5326;3.1783,-4.2579,2.3741;4.347,-2.9236,2.4429;2.7979,-2.7916,3.2979;4.5258,3.3583,-1.794;5.4531,2.3296,-.6837;4.5094,1.5938,-1.9962;-6.4585,-1.1854,-1.4034;-5.7276,2.7948,.0321;-7.2794,1.108,-.9226; Optimization Triazophos CONF76 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 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/gas/CONF76/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 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9356 1.6625 1.5915 1.5926 1.3471 1.4612 1.4595 1.366 1.4215 1.3541 1.3166 1.358 1.3193 1.3957 1.3951 1.5132 1.0908 1.0923 1.5152 1.0927 1.0909 1.0781 1.3924 1.0831 1.3915 1.0817 1.3938 1.0837 1.3947 1.0838 1.0938 1.092 1.0919 1.094 1.0921 1.0914 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 113.6504 118.7524 119.3257 105.1367 97.9892 98.9157 122.8421 123.428 120.5723 121.5071 109.3741 129.0947 101.8572 102.34 119.7502 119.481 120.7687 120.5478 123.4269 116.0005 106.755 108.094 108.3491 112.1935 112.0613 109.2156 109.5865 109.6309 105.0937 111.6033 112.1802 108.5267 110.4281 123.3506 126.2029 119.3858 120.4096 120.187 119.2118 119.3345 121.453 120.3595 119.421 120.209 120.5735 119.3396 120.0862 109.4299 110.8611 110.6844 108.6041 108.5389 108.6636 109.7454 110.4861 110.3919 108.5756 108.7282 108.8678 119.6843 120.1215 120.1921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 47.1482 -84.3404 174.1174 -24.8903 103.6041 -155.5494 52.2996 -70.6207 -177.4143 -136.7167 45.1662 176.2402 -62.8711 55.3686 -107.6682 15.1396 131.6019 178.4002 0.0332 151.4124 -28.7168 -30.5727 149.2981 -0.024 178.5021 -178.23 0.2961 -178.2852 -0.0334 178.216 0.02 0.0034 -178.4708 178.401 -3.1257 -1.4682 177.0051 -179.1724 1.1187 0.6971 -179.0118 -179.6364 -59.871 60.7887 62.1266 -178.108 -57.4483 -61.1632 58.6022 179.2619 -176.3796 -56.6826 63.7937 61.9901 -178.3129 -57.8366 -60.0494 59.6475 -179.8762 1.1401 179.9619 -177.3367 1.4852 0.4088 -179.9014 -179.8887 -0.1989 -0.055 179.4188 -178.8675 0.6063 -0.7288 179.7977 179.5837 0.1103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00128 0.00244 0.00275 0.00283 0.00348 0.00594 0.00720 0.00926 0.01664 0.01723 0.01837 0.01923 0.02238 0.02284 0.02307 0.02419 0.02657 0.02853 0.02882 0.04108 0.04352 0.04383 0.04468 0.04485 0.04602 0.04609 0.05318 0.06030 0.06217 0.06339 0.09522 0.09585 0.11000 0.11166 0.11499 0.11556 0.11824 0.12256 0.12285 0.12325 0.12471 0.12515 0.12567 0.12599 0.13252 0.13371 0.13484 0.14678 0.14998 0.16152 0.16646 0.16699 0.17738 0.18929 0.19104 0.19442 0.19930 0.20790 0.22709 0.23189 0.24264 0.24780 0.25125 0.27515 0.28200 0.28912 0.29834 0.30642 0.31257 0.31390 0.31973 0.32642 0.33213 0.33428 0.33498 0.33539 0.33695 0.33708 0.34366 0.34388 0.35038 0.35094 0.35558 0.35591 0.35829 0.35945 0.36348 0.37250 0.37752 0.38558 0.39591 0.41398 0.43112 0.43388 0.45484 0.46709 0.46798 0.49513 0.51138 0.52145 0.61434 Angle between quadratic step and forces= 79.38 degrees. 1 2 0.00081353 0.00000059 0.00000029 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 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.65768 3.14173 3.00746 3.00948 2.54573 2.76121 2.75811 2.58143 2.68625 2.55881 2.48803 2.56624 2.49311 2.63752 2.63628 2.85947 2.06131 2.06414 2.86338 2.06498 2.06142 2.03731 2.63132 2.04684 2.62965 2.04408 2.63388 2.04792 2.63568 2.04805 2.06689 2.06365 2.06346 2.06744 2.06385 2.06241 2.04764 1.98357 2.07262 2.08263 1.83498 1.71023 1.72640 2.14400 2.15423 2.10438 2.12070 1.90894 2.25313 1.77774 1.78617 2.09004 2.08534 2.10781 2.10396 2.15421 2.02459 1.86323 1.88660 1.89105 1.95815 1.95584 1.90617 1.91265 1.91342 1.83423 1.94784 1.95791 1.89415 1.92733 2.15287 2.20266 2.08367 2.10154 2.09766 2.08064 2.08278 2.11976 2.10067 2.08429 2.09804 2.10440 2.08287 2.09590 1.90991 1.93489 1.93181 1.89550 1.89436 1.89654 1.91542 1.92835 1.92670 1.89500 1.89767 1.90010 2.08889 2.09652 2.09775 0.82289 -1.47202 3.03892 -0.43442 1.80823 -2.71485 0.91280 -1.23256 -3.09646 -2.38616 0.78830 3.07597 -1.09731 0.96636 -1.87917 0.26424 2.29689 3.11367 0.00058 2.64264 -0.50120 -0.53359 2.60574 -0.00042 3.11545 -3.11070 0.00517 -3.11166 -0.00058 3.11046 0.00035 0.00006 -3.11490 3.11368 -0.05455 -0.02562 3.08932 -3.12715 0.01953 0.01217 -3.12434 -3.13525 -1.04495 1.06096 1.08431 -3.10857 -1.00266 -1.06750 1.02280 3.12871 -3.07840 -0.98930 1.11341 1.08193 -3.11215 -1.00944 -1.04806 1.04105 -3.13943 0.01990 3.14093 -3.09511 0.02592 0.00714 -3.13987 -3.13965 -0.00347 -0.00096 3.13145 -3.12183 0.01058 -0.01272 3.13806 3.13433 0.00192 -0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00001 -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 -0.00003 0.00010 0.00002 0.00004 0.00000 -0.00005 -0.00005 -0.00004 0.00004 0.00008 0.00005 0.00005 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00006 -0.00000 -0.00004 -0.00005 0.00004 -0.00001 -0.00011 -0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00004 0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00001 0.00001 -0.00020 0.00005 0.00014 -0.00007 0.00007 0.00003 -0.00002 -0.00006 0.00007 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00004 -0.00005 0.00004 0.00005 0.00001 0.00005 -0.00002 -0.00009 0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00071 -0.00071 -0.00070 -0.00038 -0.00034 -0.00031 0.00044 0.00035 0.00040 0.00111 0.00106 0.00096 0.00094 0.00097 -0.00186 -0.00205 -0.00192 0.00001 -0.00002 -0.00057 -0.00057 -0.00053 -0.00053 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00016 0.00017 0.00013 0.00012 0.00014 0.00009 0.00013 0.00014 0.00010 -0.00006 0.00001 -0.00008 0.00006 0.00014 0.00004 0.00002 0.00010 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00010 0.00002 0.00004 0.00000 -0.00005 -0.00005 -0.00004 0.00004 0.00008 0.00005 0.00005 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00006 -0.00000 -0.00004 -0.00005 0.00004 -0.00001 -0.00011 -0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00004 0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00001 0.00001 -0.00020 0.00005 0.00014 -0.00007 0.00007 0.00003 -0.00002 -0.00006 0.00007 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00004 -0.00005 0.00004 0.00005 0.00001 0.00005 -0.00002 -0.00009 0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00071 -0.00071 -0.00070 -0.00038 -0.00034 -0.00031 0.00044 0.00035 0.00040 0.00111 0.00106 0.00096 0.00094 0.00097 -0.00186 -0.00205 -0.00192 0.00001 -0.00002 -0.00057 -0.00057 -0.00053 -0.00053 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00016 0.00017 0.00013 0.00012 0.00014 0.00009 0.00013 0.00014 0.00010 -0.00006 0.00001 -0.00008 0.00006 0.00014 0.00004 0.00002 0.00010 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 3.65766 3.14183 3.00748 3.00952 2.54573 2.76116 2.75806 2.58138 2.68630 2.55889 2.48808 2.56629 2.49311 2.63751 2.63628 2.85949 2.06132 2.06416 2.86340 2.06498 2.06143 2.03730 2.63133 2.04684 2.62965 2.04409 2.63388 2.04792 2.63570 2.04805 2.06689 2.06365 2.06346 2.06744 2.06385 2.06243 2.04765 1.98363 2.07262 2.08259 1.83493 1.71027 1.72639 2.14388 2.15422 2.10436 2.12074 1.90897 2.25306 1.77773 1.78616 2.09001 2.08531 2.10786 2.10399 2.15416 2.02460 1.86320 1.88665 1.89103 1.95812 1.95585 1.90618 1.91244 1.91347 1.83437 1.94777 1.95798 1.89418 1.92732 2.15282 2.20273 2.08364 2.10152 2.09771 2.08062 2.08276 2.11979 2.10067 2.08429 2.09804 2.10439 2.08289 2.09590 1.90991 1.93485 1.93176 1.89554 1.89441 1.89655 1.91547 1.92832 1.92662 1.89505 1.89770 1.90008 2.08891 2.09651 2.09773 0.82218 -1.47273 3.03822 -0.43479 1.80789 -2.71516 0.91324 -1.23221 -3.09606 -2.38504 0.78936 3.07693 -1.09637 0.96733 -1.88102 0.26219 2.29497 3.11368 0.00056 2.64208 -0.50177 -0.53412 2.60521 -0.00041 3.11544 -3.11073 0.00512 -3.11167 -0.00055 3.11047 0.00032 0.00007 -3.11487 3.11367 -0.05458 -0.02564 3.08931 -3.12714 0.01954 0.01217 -3.12433 -3.13509 -1.04477 1.06109 1.08443 -3.10843 -1.00257 -1.06737 1.02294 3.12881 -3.07847 -0.98929 1.11333 1.08199 -3.11201 -1.00940 -1.04804 1.04114 -3.13943 0.01991 3.14093 -3.09509 0.02592 0.00714 -3.13987 -3.13965 -0.00348 -0.00096 3.13144 -3.12182 0.01059 -0.01273 3.13806 3.13433 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.003829 0.000814 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.987006e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1853.1417723331 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 -0.0334983216 0.000000 1.935563 0.000000 3.015329 1.662533 0.000000 3.040185 1.591480 2.584304 0.000000 3.049927 1.592551 2.456870 2.419634 0.000000 4.930189 4.654750 3.382503 5.297399 5.796803 0.000000 4.258354 3.749280 2.313266 4.632084 4.666876 1.366032 0.000000 3.719351 3.159813 2.382120 3.341151 4.539293 2.195693 2.268306 0.000000 6.142058 6.007518 4.685580 6.715712 7.074517 1.421504 2.432348 3.580712 0.000000 3.426550 2.647275 1.347142 3.344690 3.762296 2.082930 1.316608 1.357997 3.451493 0.000000 3.418257 2.688850 3.604895 1.461168 3.800280 5.555693 5.225459 3.393963 6.956156 3.922835 0.000000 3.551139 2.651585 3.082360 3.829227 1.459526 6.154049 4.882766 5.360630 7.268067 4.321785 5.165828 0.000000 4.645201 4.363301 3.390568 4.659787 5.711042 1.354065 2.219629 1.319298 2.506342 2.085780 4.613517 6.362823 0.000000 6.796203 6.931967 5.785982 7.562340 8.146144 2.436740 3.647003 4.287953 1.395714 4.484879 7.570919 8.398802 3.031293 0.000000 6.939166 6.631742 5.146117 7.442914 7.452913 2.432850 2.883371 4.568804 1.395061 4.112523 7.894098 7.447807 3.680628 2.426188 0.000000 8.084073 8.251153 7.044094 8.927773 9.400385 3.706923 4.807471 5.659580 2.407101 5.776330 8.961432 9.546741 4.398740 1.392434 2.792848 0.000000 8.196921 7.997954 6.528800 8.825822 8.805798 3.702142 4.256811 5.873253 2.403635 5.491397 9.233477 8.720786 4.866190 2.788282 1.391549 2.411089 0.000000 4.872825 3.924275 4.731970 2.387353 4.686578 6.686687 6.403632 4.502998 8.069657 5.099855 1.513166 6.136164 5.670164 8.682890 8.972107 10.056381 10.306478 0.000000 3.939203 3.580595 4.423867 4.651745 2.430824 7.417615 6.195918 6.544186 8.520256 5.612928 5.847113 1.515238 7.569384 9.566666 8.750910 10.713087 9.988408 6.780890 0.000000 8.713446 8.724784 7.366698 9.494589 9.698191 4.203272 5.057196 6.335815 2.781884 6.200715 9.713868 9.694969 5.161317 2.417298 2.419941 1.393789 1.394742 10.799936 10.908550 0.000000 3.530013 2.957676 3.444410 2.077227 4.314533 4.732794 4.622156 2.551866 6.096039 3.378595 1.090798 5.583001 3.666357 6.619044 7.119943 8.005179 8.421180 2.174042 6.418377 8.815202 0.000000 3.042386 2.909592 4.134199 2.081587 4.021122 6.051217 5.720921 3.983461 7.423802 4.469554 1.092298 5.284874 5.136322 7.947995 8.418219 9.337075 9.735647 2.173566 5.715401 10.152283 1.779675 0.000000 3.240557 2.677093 2.755977 4.124463 2.096646 5.420758 4.139945 4.937623 6.438397 3.793377 5.358787 1.092739 5.783942 7.550820 6.592121 8.649521 7.824351 6.505282 2.170081 8.775101 5.581944 5.463495 0.000000 4.555821 3.380519 3.452241 4.355173 2.036999 6.496431 5.170414 5.828526 7.551322 4.711201 5.781058 1.090856 6.796460 8.778729 7.563168 9.873570 8.811907 6.595480 2.175759 9.893478 6.187695 6.049947 1.772446 0.000000 5.400147 5.249631 4.411016 5.360656 6.663063 2.144968 3.248320 2.140801 2.850387 3.141646 5.053466 7.386745 1.078097 2.903580 4.134720 4.203079 5.127774 5.987748 8.554109 5.160902 4.006650 5.547941 6.826341 7.843125 0.000000 6.479390 6.778184 5.835827 7.302429 8.127703 2.666929 3.946025 4.044102 2.156766 4.514324 7.119128 8.505909 2.792977 1.083139 3.407195 2.151460 3.870804 8.229803 9.600344 3.398547 6.125831 7.418403 7.701308 8.990480 2.403984 0.000000 6.737593 6.211021 4.639307 7.062554 6.838639 2.641108 2.580747 4.533548 2.143544 3.816585 7.694967 6.754057 3.916558 3.398989 1.081681 3.874369 2.162702 8.737440 8.105825 3.407926 7.028616 8.269153 5.941560 6.751947 4.572920 4.290610 0.000000 5.454188 4.789571 5.584708 3.345088 5.686935 7.149060 7.045111 4.967171 8.484623 5.770806 2.141743 7.119032 6.004622 8.943538 9.492380 10.304556 10.782750 1.093751 7.707583 11.154034 2.519840 2.512585 7.430530 7.635084 6.140276 8.380724 9.364125 0.000000 5.132750 4.150292 5.176226 2.638783 4.588312 7.514041 7.082954 5.356252 8.920594 5.768950 2.158494 6.026588 6.586768 9.601631 9.759234 10.981658 11.119158 1.092037 6.490495 11.679965 3.078392 2.517248 6.557914 6.459593 6.985357 9.179422 9.446120 1.775089 0.000000 5.435886 4.190761 4.653348 2.643646 4.858130 6.503203 6.235737 4.399834 7.853604 4.978300 2.156207 6.299981 5.519226 8.534765 8.670123 9.874893 9.993730 1.091934 7.125532 10.541493 2.508699 3.077097 6.665893 6.601734 5.835779 8.168670 8.389632 1.774280 1.774274 0.000000 4.721162 4.501980 5.124156 5.677793 3.378437 7.914389 6.650344 7.294708 8.899347 6.254465 6.889449 2.147784 8.222355 9.967170 8.998883 11.029082 10.159427 7.855630 1.094042 11.121076 7.402629 6.756388 2.518149 2.513323 9.235300 10.080856 8.316965 8.786072 7.579275 8.169121 0.000000 4.581716 4.005078 4.982644 4.749652 2.662443 8.169972 6.958009 7.097678 9.338422 6.251676 5.944201 2.155702 8.215345 10.402982 9.586193 11.587524 10.858240 6.665631 1.092141 11.799304 6.659308 5.825612 3.073410 2.520996 9.177650 10.408478 8.909089 7.610553 6.212533 7.009332 1.775092 0.000000 3.286991 3.440482 4.526003 4.552653 2.717016 7.336065 6.221500 6.386745 8.453311 5.588905 5.550288 2.153946 7.396846 9.380628 8.826288 10.552618 10.057885 6.594098 1.091380 10.864479 6.112410 5.233321 2.500446 3.075285 8.323942 9.311058 8.296842 7.423800 6.335471 7.084348 1.776171 1.776174 0.000000 8.723333 9.030144 7.920810 9.657539 10.256974 4.577538 5.745957 6.366028 3.387650 6.626209 9.561388 10.443484 5.077353 2.143784 3.876498 1.083711 3.395615 10.643716 11.560124 2.153387 8.568806 9.880071 9.542912 10.826880 4.698704 2.469538 4.957969 10.797059 11.600557 10.505360 11.893366 12.440289 11.330026 0.000000 8.914454 8.618763 7.094166 9.491421 9.273860 4.572158 4.914995 6.702991 3.384351 6.182164 10.013470 9.071680 5.787710 3.872040 2.142175 3.394767 1.083780 11.062132 10.346570 2.153001 9.252917 10.545632 8.182858 9.054329 6.118438 4.954444 2.487105 11.599163 11.832557 10.703189 10.429966 11.213316 10.504887 4.293852 0.000000 9.746363 9.792935 8.428585 10.577388 10.741546 5.286825 6.117150 7.414416 3.865449 7.278215 10.791445 10.686971 6.225622 3.398632 3.400864 2.152340 2.153946 11.869959 11.885030 1.083566 9.883892 11.222238 9.748505 10.861774 6.167322 4.292845 4.305060 12.207519 12.757451 11.600493 12.049323 12.793282 11.847552 2.482856 2.482969 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1691,-.2765,1.9511;2.3761,-.1549,.0305;.9716,-.4429,-.8113;2.9665,1.1853,-.5925;3.3049,-1.207,-.7221;-2.2469,.358,-.1473;-1.3136,-.5822,-.4802;-.3398,1.4454,-.1876;-3.6279,.0338,-.0549;-.2048,.1276,-.4867;2.8806,2.486,.0678;3.114,-2.6405,-.5247;-1.6379,1.5557,.0204;-4.4516,.7528,.8126;-4.1442,-.9999,-.8366;-5.8096,.4512,.8725;-5.5003,-1.3011,-.7546;3.6368,3.4671,-.8012;4.2489,-3.1935,.3131;-6.3384,-.575,.0914;1.8261,2.7482,.1638;3.3207,2.3959,1.0635;2.1433,-2.8204,-.0562;3.0983,-3.0659,-1.5291;-2.169,2.4617,.2644;-4.0358,1.5218,1.4522;-3.4818,-1.5525,-1.4892;3.6055,4.4592,-.3418;4.6809,3.1661,-.9097;3.1862,3.5299,-1.7939;4.1432,-4.2782,.4088;5.211,-2.9777,-.1565;4.2359,-2.7508,1.3106;-6.4496,1.0087,1.5463;-5.9033,-2.1048,-1.3598;-7.394,-.8127,.148; 0.5440939 0.1348815 0.1190948 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= 552 RedAO= T EigKep= 2.28D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.76169641455 -1596.76169641 1 1.592244112753e+03 -7.465004899423e+03 2.422890816244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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. 11177 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= 740000000 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 72.27% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 2.59D+02 7.27D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 6.13D+01 1.79D+00. 108 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 5.84D-01 6.47D-02. 108 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 2.73D-03 4.70D-03. 108 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 1.95D-05 4.10D-04. 98 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 4.48D-08 1.29D-05. 36 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 5.56D-11 5.19D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 6.86D-14 2.88D-08. 1 vectors produced by pass 8 Test12= 3.85D-14 1.00D-09 XBig12= 8.94D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 678 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.701 9.659 204.218 -6.422 15.179 168.834 363.089 19.149 306.356 -19.635 38.708 288.113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44552.200S 2024-01-15T16:52:37.000 -88.80606 -77.20644 -19.17688 -19.15810 -19.15795 -14.42513 -14.35096 -14.32667 -10.29616 -10.26176 -10.24678 -10.23787 -10.23074 -10.20325 -10.19957 -10.19774 -10.19704 -10.19502 -10.16709 -10.16587 -7.89406 -6.68644 -5.85854 -5.85071 -5.85046 -4.84908 -4.84812 -4.84668 -1.12546 -1.09736 -1.06164 -1.04355 -0.93631 -0.88848 -0.85412 -0.79115 -0.77594 -0.76684 -0.76283 -0.73222 -0.67916 -0.67374 -0.65143 -0.63092 -0.62667 -0.61604 -0.58601 -0.56427 -0.54281 -0.52899 -0.51424 -0.50563 -0.50294 -0.48663 -0.48236 -0.47554 -0.46206 -0.45444 -0.44787 -0.43720 -0.42856 -0.41277 -0.40511 -0.39656 -0.39341 -0.38932 -0.38727 -0.38022 -0.37605 -0.37047 -0.35374 -0.34848 -0.34118 -0.32866 -0.32518 -0.31344 -0.30439 -0.28981 -0.28025 -0.25566 -0.24579 -0.24375 -0.05395 -0.03757 -0.00763 -0.00194 0.00409 0.00909 0.01467 0.01821 0.02062 0.02923 0.02946 0.03460 0.03624 0.03756 0.04049 0.04457 0.04858 0.05037 0.05872 0.05904 0.06179 0.06577 0.06905 0.07354 0.07563 0.07930 0.08171 0.08553 0.08633 0.08815 0.09571 0.09888 0.10373 0.10810 0.11048 0.11113 0.11724 0.12099 0.12243 0.12707 0.12795 0.13141 0.13364 0.13791 0.14031 0.14319 0.14840 0.15154 0.15500 0.15576 0.15694 0.16199 0.16689 0.16692 0.17019 0.17531 0.17667 0.18438 0.18602 0.19003 0.19238 0.19617 0.19940 0.20213 0.20693 0.20852 0.20950 0.21404 0.21527 0.21722 0.22046 0.22223 0.22658 0.23030 0.23090 0.23373 0.23485 0.23876 0.24116 0.24391 0.24829 0.25065 0.25974 0.26497 0.26599 0.26999 0.27384 0.27806 0.28187 0.28778 0.28978 0.29522 0.29769 0.30127 0.30375 0.31063 0.31431 0.31531 0.32191 0.32715 0.33108 0.33318 0.34135 0.34215 0.34831 0.35245 0.35935 0.36143 0.36372 0.37348 0.37651 0.38534 0.38951 0.39382 0.40097 0.41027 0.41205 0.41893 0.42905 0.43386 0.43641 0.44378 0.44658 0.46218 0.46877 0.47453 0.48682 0.48944 0.50011 0.50157 0.50740 0.51371 0.51687 0.52620 0.53057 0.53665 0.54319 0.55308 0.55937 0.56018 0.56512 0.56628 0.57398 0.58763 0.58999 0.60316 0.60630 0.61941 0.62615 0.62769 0.63534 0.64239 0.64667 0.64829 0.65696 0.66472 0.67565 0.67779 0.68549 0.68833 0.69294 0.69817 0.70265 0.70596 0.71596 0.72753 0.72989 0.73473 0.74162 0.74321 0.75203 0.75515 0.76413 0.77956 0.78766 0.79281 0.80713 0.80887 0.81524 0.82799 0.83185 0.83604 0.84166 0.85017 0.86319 0.86855 0.87244 0.87760 0.89027 0.89818 0.90827 0.91199 0.92463 0.93130 0.94335 0.94575 0.95350 0.96250 0.96970 0.97478 0.98263 0.98741 0.98954 0.99886 1.00683 1.01577 1.03074 1.03413 1.03961 1.05360 1.05981 1.07047 1.07726 1.08606 1.09941 1.11961 1.12182 1.13105 1.15332 1.16588 1.17886 1.20924 1.21596 1.22224 1.23553 1.24167 1.25676 1.27157 1.27685 1.27822 1.28264 1.30564 1.32311 1.32755 1.33061 1.34926 1.35625 1.37259 1.39322 1.42949 1.45078 1.45646 1.45941 1.46731 1.48112 1.48561 1.49858 1.50972 1.52130 1.53488 1.54041 1.54707 1.55048 1.55360 1.55771 1.56239 1.56333 1.58156 1.58681 1.59739 1.61634 1.62894 1.63699 1.64185 1.64232 1.64880 1.65999 1.66222 1.67269 1.68194 1.69199 1.70891 1.71327 1.72419 1.74098 1.75148 1.75326 1.75849 1.76039 1.78867 1.79389 1.79873 1.80516 1.81704 1.83123 1.83326 1.83849 1.84563 1.85386 1.86446 1.86753 1.88559 1.89148 1.90840 1.91406 1.92110 1.93471 1.94606 1.95519 1.95816 1.96684 2.00059 2.01012 2.01229 2.02680 2.03291 2.04899 2.05698 2.06786 2.09488 2.10190 2.10974 2.14737 2.16563 2.17559 2.19938 2.24845 2.26331 2.26635 2.28507 2.30702 2.31136 2.32127 2.33994 2.35744 2.37360 2.38300 2.39124 2.40954 2.42414 2.45888 2.46664 2.47497 2.48123 2.48651 2.48798 2.49840 2.52239 2.56150 2.57273 2.57515 2.57989 2.59081 2.61144 2.62154 2.63107 2.63716 2.64102 2.65352 2.65550 2.65764 2.66746 2.67924 2.68851 2.70054 2.71017 2.71896 2.74003 2.75410 2.76425 2.76850 2.77960 2.78960 2.80050 2.80736 2.81076 2.82482 2.83270 2.84744 2.85767 2.86825 2.87448 2.88485 2.89052 2.89858 2.90863 2.91349 2.91903 2.92894 2.95214 2.95654 2.99343 3.00571 3.04760 3.06521 3.07021 3.08741 3.10809 3.13969 3.16312 3.19082 3.21219 3.24232 3.27084 3.28335 3.33744 3.34763 3.35066 3.44079 3.45981 3.46839 3.48243 3.51278 3.58305 3.63290 3.65167 3.71131 3.80563 3.80900 3.81427 3.81652 3.82327 3.82336 3.83910 3.90024 3.95828 3.97412 3.97736 3.99710 4.01569 4.02191 4.03665 4.13111 4.14841 4.18060 4.21715 4.22749 4.50325 4.64108 4.79339 4.82989 5.04018 5.06441 5.07046 5.09914 5.12380 5.17249 5.21182 5.41915 5.43185 5.52674 5.74787 7.23672 8.00447 13.94717 14.01538 14.05469 17.38359 17.41613 17.50370 23.60955 23.84508 23.84832 23.86371 23.92617 23.94210 23.94346 23.96623 23.97749 24.05436 24.08135 24.17739 35.48541 35.53900 35.69232 49.90094 49.91653 49.93916 163.35296 189.20577 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 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.142349 0.022326 -0.178007 -0.047043 -0.060990 0.294313 -0.129764 -0.105210 -0.656563 0.078023 -0.330072 -0.231523 0.091214 0.409651 0.379517 -0.445074 -0.468550 -0.464345 -0.478546 -0.045330 0.210092 0.199195 0.200084 0.175137 0.131831 0.119846 0.153108 0.144175 0.153982 0.151707 0.140829 0.154279 0.172806 0.133598 0.135345 0.132308 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O N N N C C C C C C C C C C C C -0.142349 0.022326 -0.178007 -0.047043 -0.060990 0.294313 -0.129764 -0.105210 -0.656563 0.078023 0.079216 0.143698 0.223045 0.529497 0.532625 -0.311476 -0.333204 -0.014482 -0.010632 0.086978 -0.00000 -1.41828054e+00 4.13873376e-01 -2.09541077e-01 2.84701343e+02 9.65931951e+00 2.04217672e+02 -6.42214804e+00 1.51788374e+01 1.68833921e+02 -3.0882 -2.0013 -0.0009 -0.0005 0.0009 2.3424 12.3371 27.5975 28.9005 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 12.2060 27.5861 28.8380 34.3718 49.8080 59.5510 80.6853 85.6553 94.2202 115.3180 127.6869 162.9985 214.4124 220.5856 250.2196 253.4932 271.1993 288.2563 323.3436 339.9517 368.7726 402.9066 416.8204 426.7902 449.7696 464.6163 503.2942 548.8951 609.6577 627.8797 651.0061 677.7833 702.5213 710.7985 764.6481 771.6314 783.6446 814.2376 828.8158 835.5886 845.2969 853.3831 877.2772 925.9601 963.0407 981.3542 985.2234 998.4647 1005.7663 1015.6460 1028.3414 1043.2777 1060.6267 1070.4048 1094.9538 1108.1067 1116.4023 1122.4520 1178.7488 1187.6831 1192.8494 1209.2364 1257.8318 1272.6291 1312.9750 1320.6560 1339.5662 1353.1207 1359.2727 1396.9074 1402.8615 1425.3585 1426.9878 1431.5127 1481.9590 1482.5749 1488.5641 1494.0126 1500.3429 1503.2200 1516.6957 1525.1292 1532.3828 1568.6413 1633.0098 1641.7123 3032.3844 3033.4394 3052.9238 3054.7812 3096.7148 3098.7616 3101.2828 3102.4808 3123.7853 3124.1758 3168.6844 3177.7531 3187.5576 3196.0174 3212.3749 3258.6466 4.2726 3.7158 2.8748 4.6705 2.6320 4.7821 3.7543 4.2062 5.5518 3.1327 6.2206 3.6995 4.4636 4.6100 1.8746 1.3243 2.3700 5.2613 3.3405 5.4791 7.7873 7.3679 2.9631 6.0690 4.6979 6.3566 4.3466 5.2743 9.5954 6.0970 4.2849 9.9420 2.1251 6.9879 5.9829 1.8505 3.9739 1.2680 1.3248 2.3050 1.2533 1.4086 13.2934 1.4123 2.9053 3.3845 1.3621 8.0673 1.3109 5.9372 4.3364 3.5774 4.0618 5.6254 2.7893 1.5854 1.9935 2.0504 1.5140 1.6481 1.1255 1.1437 1.8255 4.0054 1.0901 1.1013 5.8911 9.1296 1.5052 1.2084 1.2103 1.2967 4.1718 1.3277 1.0438 1.0388 5.2035 2.4212 1.0478 1.0491 1.0797 1.0998 2.5388 8.0486 6.1702 5.4882 1.0357 1.0350 1.0602 1.0597 1.1050 1.1052 1.1008 1.0998 1.1058 1.1075 1.0861 1.0893 1.0930 1.0972 1.0940 1.0988 0.0004 0.0017 0.0014 0.0033 0.0038 0.0100 0.0144 0.0182 0.0290 0.0245 0.0598 0.0579 0.1209 0.1322 0.0692 0.0501 0.1027 0.2576 0.2058 0.3731 0.6240 0.7047 0.3033 0.6513 0.5599 0.8085 0.6487 0.9363 2.1013 1.4162 1.0699 2.6910 0.6179 2.0801 2.0610 0.6492 1.4378 0.4953 0.5362 0.9482 0.5276 0.6044 6.0278 0.7134 1.5876 1.9204 0.7790 4.7386 0.7813 3.6084 2.7018 2.2942 2.6921 3.7975 1.9703 1.1470 1.4639 1.5221 1.2394 1.3697 0.9436 0.9854 1.7017 3.8221 1.1072 1.1317 6.2284 9.8486 1.6385 1.3893 1.4034 1.5522 5.0051 1.6030 1.3507 1.3452 6.7933 3.1841 1.3897 1.3967 1.4634 1.5073 3.5125 11.6686 9.6946 8.7152 5.6111 5.6115 5.8221 5.8265 6.2432 6.2526 6.2380 6.2371 6.3577 6.3688 6.4248 6.4809 6.5429 6.6033 6.6517 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oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/gas/CONF76/opt-b #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 Triazophos CONF76 gas Redundant internal coordinates found in file. 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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 572 A 552 A 552 876 572 82 82 1853.1417723331 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 -0.0334983216 0.000000 1.935563 0.000000 3.015329 1.662533 0.000000 3.040185 1.591480 2.584304 0.000000 3.049927 1.592551 2.456870 2.419634 0.000000 4.930189 4.654750 3.382503 5.297399 5.796803 0.000000 4.258354 3.749280 2.313266 4.632084 4.666876 1.366032 0.000000 3.719351 3.159813 2.382120 3.341151 4.539293 2.195693 2.268306 0.000000 6.142058 6.007518 4.685580 6.715712 7.074517 1.421504 2.432348 3.580712 0.000000 3.426550 2.647275 1.347142 3.344690 3.762296 2.082930 1.316608 1.357997 3.451493 0.000000 3.418257 2.688850 3.604895 1.461168 3.800280 5.555693 5.225459 3.393963 6.956156 3.922835 0.000000 3.551139 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6.544186 8.520256 5.612928 5.847113 1.515238 7.569384 9.566666 8.750910 10.713087 9.988408 6.780890 0.000000 8.713446 8.724784 7.366698 9.494589 9.698191 4.203272 5.057196 6.335815 2.781884 6.200715 9.713868 9.694969 5.161317 2.417298 2.419941 1.393789 1.394742 10.799936 10.908550 0.000000 3.530013 2.957676 3.444410 2.077227 4.314533 4.732794 4.622156 2.551866 6.096039 3.378595 1.090798 5.583001 3.666357 6.619044 7.119943 8.005179 8.421180 2.174042 6.418377 8.815202 0.000000 3.042386 2.909592 4.134199 2.081587 4.021122 6.051217 5.720921 3.983461 7.423802 4.469554 1.092298 5.284874 5.136322 7.947995 8.418219 9.337075 9.735647 2.173566 5.715401 10.152283 1.779675 0.000000 3.240557 2.677093 2.755977 4.124463 2.096646 5.420758 4.139945 4.937623 6.438397 3.793377 5.358787 1.092739 5.783942 7.550820 6.592121 8.649521 7.824351 6.505282 2.170081 8.775101 5.581944 5.463495 0.000000 4.555821 3.380519 3.452241 4.355173 2.036999 6.496431 5.170414 5.828526 7.551322 4.711201 5.781058 1.090856 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8.215345 10.402982 9.586193 11.587524 10.858240 6.665631 1.092141 11.799304 6.659308 5.825612 3.073410 2.520996 9.177650 10.408478 8.909089 7.610553 6.212533 7.009332 1.775092 0.000000 3.286991 3.440482 4.526003 4.552653 2.717016 7.336065 6.221500 6.386745 8.453311 5.588905 5.550288 2.153946 7.396846 9.380628 8.826288 10.552618 10.057885 6.594098 1.091380 10.864479 6.112410 5.233321 2.500446 3.075285 8.323942 9.311058 8.296842 7.423800 6.335471 7.084348 1.776171 1.776174 0.000000 8.723333 9.030144 7.920810 9.657539 10.256974 4.577538 5.745957 6.366028 3.387650 6.626209 9.561388 10.443484 5.077353 2.143784 3.876498 1.083711 3.395615 10.643716 11.560124 2.153387 8.568806 9.880071 9.542912 10.826880 4.698704 2.469538 4.957969 10.797059 11.600557 10.505360 11.893366 12.440289 11.330026 0.000000 8.914454 8.618763 7.094166 9.491421 9.273860 4.572158 4.914995 6.702991 3.384351 6.182164 10.013470 9.071680 5.787710 3.872040 2.142175 3.394767 1.083780 11.062132 10.346570 2.153001 9.252917 10.545632 8.182858 9.054329 6.118438 4.954444 2.487105 11.599163 11.832557 10.703189 10.429966 11.213316 10.504887 4.293852 0.000000 9.746363 9.792935 8.428585 10.577388 10.741546 5.286825 6.117150 7.414416 3.865449 7.278215 10.791445 10.686971 6.225622 3.398632 3.400864 2.152340 2.153946 11.869959 11.885030 1.083566 9.883892 11.222238 9.748505 10.861774 6.167322 4.292845 4.305060 12.207519 12.757451 11.600493 12.049323 12.793282 11.847552 2.482856 2.482969 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1691,-.2765,1.9511;2.3761,-.1549,.0305;.9716,-.4429,-.8113;2.9665,1.1853,-.5925;3.3049,-1.207,-.7221;-2.2469,.358,-.1473;-1.3136,-.5822,-.4802;-.3398,1.4454,-.1876;-3.6279,.0338,-.0549;-.2048,.1276,-.4867;2.8806,2.486,.0678;3.114,-2.6405,-.5247;-1.6379,1.5557,.0204;-4.4516,.7528,.8126;-4.1442,-.9999,-.8366;-5.8096,.4512,.8725;-5.5003,-1.3011,-.7546;3.6368,3.4671,-.8012;4.2489,-3.1935,.3131;-6.3384,-.575,.0914;1.8261,2.7482,.1638;3.3207,2.3959,1.0635;2.1433,-2.8204,-.0562;3.0983,-3.0659,-1.5291;-2.169,2.4617,.2644;-4.0358,1.5218,1.4522;-3.4818,-1.5525,-1.4892;3.6055,4.4592,-.3418;4.6809,3.1661,-.9097;3.1862,3.5299,-1.7939;4.1432,-4.2782,.4088;5.211,-2.9777,-.1565;4.2359,-2.7508,1.3106;-6.4496,1.0087,1.5463;-5.9033,-2.1048,-1.3598;-7.394,-.8127,.148; 0.5440939 0.1348815 0.1190948 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= 552 RedAO= T EigKep= 2.28D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.76169641454 -1596.76169641 1 1.592244112927e+03 -7.465004899532e+03 2.422890816180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.142349 0.022326 -0.178007 -0.047043 -0.060991 0.294313 -0.129764 -0.105210 -0.656563 0.078023 -0.330072 -0.231523 0.091213 0.409651 0.379518 -0.445074 -0.468550 -0.464345 -0.478546 -0.045330 0.210092 0.199195 0.200084 0.175137 0.131831 0.119846 0.153108 0.144175 0.153982 0.151707 0.140829 0.154279 0.172806 0.133598 0.135345 0.132308 -0.00000 -3.6049 1.0520 -0.5326 3.7928 -110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004 11.6023 4.5594 -16.1616 -3.4734 -3.6266 6.1004 -91.6617 -0.2340 -16.0924 42.2772 -11.4429 8.7821 -3.0412 0.5675 -7.1001 -16.1838 -8618.5377 -2020.8757 -722.6402 91.9816 -121.4825 -42.6241 39.0823 -39.7924 15.4773 -1764.7711 -1750.3256 -473.9113 132.6760 -7.7619 -7.5124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Triazophos CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7616964 RMSD=3.653e-09 Dipole=-1.4558455,-0.1933727,0.2642682 Quadrupole=8.8262017,3.7483519,-12.5745535,3.2968312,2.6549909,-2.5872819 PG=C01 [X(C12H16N3O3P1S1)] 0 2.249479075 -0.7772141664 -1.7211198447 0 2.382635945 -0.1211264681 0.0949807627 0 0.9834788763 0.5810850621 0.6546904089 0 2.8293847906 -1.1294334071 1.2423871818 0 3.3778726636 1.0789750682 0.4197551637 0 -2.2710907506 -0.1953211652 0.1584044464 0 -1.2679797281 0.7318469395 0.1453728695 0 -0.4721334389 -1.3016768068 0.7590691398 0 -3.6134758142 0.1581968235 -0.1477017535 0 -0.2285046763 0.0109391524 0.5103942372 0 2.6478317717 -2.5767996174 1.1576457475 0 3.3234248287 2.3176321992 -0.3502977003 0 -1.7675227702 -1.3967534666 0.5278266378 0 -4.4702542773 -0.7924981368 -0.7045921213 0 -4.0594042142 1.4535766503 0.1156132958 0 -5.7929204644 -0.447866654 -0.9704053144 0 -5.3794374763 1.7886378421 -0.1701380643 0 3.2839982868 -3.1694819158 2.3960690691 0 4.5300575489 2.4018327392 -1.2629279621 0 -6.2518851463 0.8412463539 -0.7054793173 0 1.5776689524 -2.7815420257 1.1059515207 0 3.1261515702 -2.9302983061 0.2414772327 0 2.38855639 2.3582932774 -0.9146073196 0 3.3138023678 3.1148065757 0.3942746255 0 -2.3700018379 -2.2843709462 0.6348217031 0 -4.1050958769 -1.7819082882 -0.9514054863 0 -3.3711890226 2.1764325983 0.5325939708 0 3.1782683446 -4.2578882101 2.374051351 0 4.3469613224 -2.9235865896 2.4428663379 0 2.7978971003 -2.7916193 3.2978708388 0 4.5257677987 3.3583102044 -1.7940213859 0 5.4531486803 2.3296272178 -0.6837387167 0 4.5093717494 1.5937603521 -1.9962088968 0 -6.4585029365 -1.1854062159 -1.4033775129 0 -5.7276204188 2.7948419031 0.0321011716 0 -7.2794289746 1.1079525725 -0.9225881812 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2495,-.7772,-1.7211;2.3826,-.1211,.095;.9835,.5811,.6547;2.8294,-1.1294,1.2424;3.3779,1.079,.4198;-2.2711,-.1953,.1584;-1.268,.7318,.1454;-.4721,-1.3017,.7591;-3.6135,.1582,-.1477;-.2285,.0109,.5104;2.6478,-2.5768,1.1576;3.3234,2.3176,-.3503;-1.7675,-1.3968,.5278;-4.4703,-.7925,-.7046;-4.0594,1.4536,.1156;-5.7929,-.4479,-.9704;-5.3794,1.7886,-.1701;3.284,-3.1695,2.3961;4.5301,2.4018,-1.2629;-6.2519,.8412,-.7055;1.5777,-2.7815,1.106;3.1262,-2.9303,.2415;2.3886,2.3583,-.9146;3.3138,3.1148,.3943;-2.37,-2.2844,.6348;-4.1051,-1.7819,-.9514;-3.3712,2.1764,.5326;3.1783,-4.2579,2.3741;4.347,-2.9236,2.4429;2.7979,-2.7916,3.2979;4.5258,3.3583,-1.794;5.4531,2.3296,-.6837;4.5094,1.5938,-1.9962;-6.4585,-1.1854,-1.4034;-5.7276,2.7948,.0321;-7.2794,1.108,-.9226; oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/gas/CONF76/opt-b #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 Triazophos CONF76 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 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1853.1417723331 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 -0.0334983216 0.000000 1.935563 0.000000 3.015329 1.662533 0.000000 3.040185 1.591480 2.584304 0.000000 3.049927 1.592551 2.456870 2.419634 0.000000 4.930189 4.654750 3.382503 5.297399 5.796803 0.000000 4.258354 3.749280 2.313266 4.632084 4.666876 1.366032 0.000000 3.719351 3.159813 2.382120 3.341151 4.539293 2.195693 2.268306 0.000000 6.142058 6.007518 4.685580 6.715712 7.074517 1.421504 2.432348 3.580712 0.000000 3.426550 2.647275 1.347142 3.344690 3.762296 2.082930 1.316608 1.357997 3.451493 0.000000 3.418257 2.688850 3.604895 1.461168 3.800280 5.555693 5.225459 3.393963 6.956156 3.922835 0.000000 3.551139 2.651585 3.082360 3.829227 1.459526 6.154049 4.882766 5.360630 7.268067 4.321785 5.165828 0.000000 4.645201 4.363301 3.390568 4.659787 5.711042 1.354065 2.219629 1.319298 2.506342 2.085780 4.613517 6.362823 0.000000 6.796203 6.931967 5.785982 7.562340 8.146144 2.436740 3.647003 4.287953 1.395714 4.484879 7.570919 8.398802 3.031293 0.000000 6.939166 6.631742 5.146117 7.442914 7.452913 2.432850 2.883371 4.568804 1.395061 4.112523 7.894098 7.447807 3.680628 2.426188 0.000000 8.084073 8.251153 7.044094 8.927773 9.400385 3.706923 4.807471 5.659580 2.407101 5.776330 8.961432 9.546741 4.398740 1.392434 2.792848 0.000000 8.196921 7.997954 6.528800 8.825822 8.805798 3.702142 4.256811 5.873253 2.403635 5.491397 9.233477 8.720786 4.866190 2.788282 1.391549 2.411089 0.000000 4.872825 3.924275 4.731970 2.387353 4.686578 6.686687 6.403632 4.502998 8.069657 5.099855 1.513166 6.136164 5.670164 8.682890 8.972107 10.056381 10.306478 0.000000 3.939203 3.580595 4.423867 4.651745 2.430824 7.417615 6.195918 6.544186 8.520256 5.612928 5.847113 1.515238 7.569384 9.566666 8.750910 10.713087 9.988408 6.780890 0.000000 8.713446 8.724784 7.366698 9.494589 9.698191 4.203272 5.057196 6.335815 2.781884 6.200715 9.713868 9.694969 5.161317 2.417298 2.419941 1.393789 1.394742 10.799936 10.908550 0.000000 3.530013 2.957676 3.444410 2.077227 4.314533 4.732794 4.622156 2.551866 6.096039 3.378595 1.090798 5.583001 3.666357 6.619044 7.119943 8.005179 8.421180 2.174042 6.418377 8.815202 0.000000 3.042386 2.909592 4.134199 2.081587 4.021122 6.051217 5.720921 3.983461 7.423802 4.469554 1.092298 5.284874 5.136322 7.947995 8.418219 9.337075 9.735647 2.173566 5.715401 10.152283 1.779675 0.000000 3.240557 2.677093 2.755977 4.124463 2.096646 5.420758 4.139945 4.937623 6.438397 3.793377 5.358787 1.092739 5.783942 7.550820 6.592121 8.649521 7.824351 6.505282 2.170081 8.775101 5.581944 5.463495 0.000000 4.555821 3.380519 3.452241 4.355173 2.036999 6.496431 5.170414 5.828526 7.551322 4.711201 5.781058 1.090856 6.796460 8.778729 7.563168 9.873570 8.811907 6.595480 2.175759 9.893478 6.187695 6.049947 1.772446 0.000000 5.400147 5.249631 4.411016 5.360656 6.663063 2.144968 3.248320 2.140801 2.850387 3.141646 5.053466 7.386745 1.078097 2.903580 4.134720 4.203079 5.127774 5.987748 8.554109 5.160902 4.006650 5.547941 6.826341 7.843125 0.000000 6.479390 6.778184 5.835827 7.302429 8.127703 2.666929 3.946025 4.044102 2.156766 4.514324 7.119128 8.505909 2.792977 1.083139 3.407195 2.151460 3.870804 8.229803 9.600344 3.398547 6.125831 7.418403 7.701308 8.990480 2.403984 0.000000 6.737593 6.211021 4.639307 7.062554 6.838639 2.641108 2.580747 4.533548 2.143544 3.816585 7.694967 6.754057 3.916558 3.398989 1.081681 3.874369 2.162702 8.737440 8.105825 3.407926 7.028616 8.269153 5.941560 6.751947 4.572920 4.290610 0.000000 5.454188 4.789571 5.584708 3.345088 5.686935 7.149060 7.045111 4.967171 8.484623 5.770806 2.141743 7.119032 6.004622 8.943538 9.492380 10.304556 10.782750 1.093751 7.707583 11.154034 2.519840 2.512585 7.430530 7.635084 6.140276 8.380724 9.364125 0.000000 5.132750 4.150292 5.176226 2.638783 4.588312 7.514041 7.082954 5.356252 8.920594 5.768950 2.158494 6.026588 6.586768 9.601631 9.759234 10.981658 11.119158 1.092037 6.490495 11.679965 3.078392 2.517248 6.557914 6.459593 6.985357 9.179422 9.446120 1.775089 0.000000 5.435886 4.190761 4.653348 2.643646 4.858130 6.503203 6.235737 4.399834 7.853604 4.978300 2.156207 6.299981 5.519226 8.534765 8.670123 9.874893 9.993730 1.091934 7.125532 10.541493 2.508699 3.077097 6.665893 6.601734 5.835779 8.168670 8.389632 1.774280 1.774274 0.000000 4.721162 4.501980 5.124156 5.677793 3.378437 7.914389 6.650344 7.294708 8.899347 6.254465 6.889449 2.147784 8.222355 9.967170 8.998883 11.029082 10.159427 7.855630 1.094042 11.121076 7.402629 6.756388 2.518149 2.513323 9.235300 10.080856 8.316965 8.786072 7.579275 8.169121 0.000000 4.581716 4.005078 4.982644 4.749652 2.662443 8.169972 6.958009 7.097678 9.338422 6.251676 5.944201 2.155702 8.215345 10.402982 9.586193 11.587524 10.858240 6.665631 1.092141 11.799304 6.659308 5.825612 3.073410 2.520996 9.177650 10.408478 8.909089 7.610553 6.212533 7.009332 1.775092 0.000000 3.286991 3.440482 4.526003 4.552653 2.717016 7.336065 6.221500 6.386745 8.453311 5.588905 5.550288 2.153946 7.396846 9.380628 8.826288 10.552618 10.057885 6.594098 1.091380 10.864479 6.112410 5.233321 2.500446 3.075285 8.323942 9.311058 8.296842 7.423800 6.335471 7.084348 1.776171 1.776174 0.000000 8.723333 9.030144 7.920810 9.657539 10.256974 4.577538 5.745957 6.366028 3.387650 6.626209 9.561388 10.443484 5.077353 2.143784 3.876498 1.083711 3.395615 10.643716 11.560124 2.153387 8.568806 9.880071 9.542912 10.826880 4.698704 2.469538 4.957969 10.797059 11.600557 10.505360 11.893366 12.440289 11.330026 0.000000 8.914454 8.618763 7.094166 9.491421 9.273860 4.572158 4.914995 6.702991 3.384351 6.182164 10.013470 9.071680 5.787710 3.872040 2.142175 3.394767 1.083780 11.062132 10.346570 2.153001 9.252917 10.545632 8.182858 9.054329 6.118438 4.954444 2.487105 11.599163 11.832557 10.703189 10.429966 11.213316 10.504887 4.293852 0.000000 9.746363 9.792935 8.428585 10.577388 10.741546 5.286825 6.117150 7.414416 3.865449 7.278215 10.791445 10.686971 6.225622 3.398632 3.400864 2.152340 2.153946 11.869959 11.885030 1.083566 9.883892 11.222238 9.748505 10.861774 6.167322 4.292845 4.305060 12.207519 12.757451 11.600493 12.049323 12.793282 11.847552 2.482856 2.482969 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1691,-.2765,1.9511;2.3761,-.1549,.0305;.9716,-.4429,-.8113;2.9665,1.1853,-.5925;3.3049,-1.207,-.7221;-2.2469,.358,-.1473;-1.3136,-.5822,-.4802;-.3398,1.4454,-.1876;-3.6279,.0338,-.0549;-.2048,.1276,-.4867;2.8806,2.486,.0678;3.114,-2.6405,-.5247;-1.6379,1.5557,.0204;-4.4516,.7528,.8126;-4.1442,-.9999,-.8366;-5.8096,.4512,.8725;-5.5003,-1.3011,-.7546;3.6368,3.4671,-.8012;4.2489,-3.1935,.3131;-6.3384,-.575,.0914;1.8261,2.7482,.1638;3.3207,2.3959,1.0635;2.1433,-2.8204,-.0562;3.0983,-3.0659,-1.5291;-2.169,2.4617,.2644;-4.0358,1.5218,1.4522;-3.4818,-1.5525,-1.4892;3.6055,4.4592,-.3418;4.6809,3.1661,-.9097;3.1862,3.5299,-1.7939;4.1432,-4.2782,.4088;5.211,-2.9777,-.1565;4.2359,-2.7508,1.3106;-6.4496,1.0087,1.5463;-5.9033,-2.1048,-1.3598;-7.394,-.8127,.148; 0.5440939 0.1348815 0.1190948 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= 552 RedAO= T EigKep= 2.28D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.76169641455 -1596.76169641 1 1.592244112927e+03 -7.465004899532e+03 2.422890816180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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 4.6353 267.48 0.0403 0.000 81 83 -0.14475 82 83 0.68695 -1596.59135326 2 Singlet-A 4.7018 263.69 0.1028 0.000 81 83 0.68582 82 83 0.14153 3 Singlet-A 4.9201 251.99 0.0130 0.000 79 83 -0.33491 80 83 -0.25182 80 84 -0.35498 81 84 0.23122 82 84 0.35844 4 Singlet-A 5.0245 246.76 0.2638 0.000 79 83 -0.15175 80 83 0.64622 80 84 -0.12027 81 84 0.10244 82 84 0.13091 5 Singlet-A 5.2337 236.90 0.0006 0.000 79 83 0.10871 80 84 0.12502 81 84 -0.43538 82 84 0.52794 6 Singlet-A 5.3351 232.39 0.0014 0.000 79 83 0.20405 80 84 0.37922 81 84 0.48826 82 84 0.26280 7 Singlet-A 5.6935 217.77 0.0463 0.000 76 83 -0.10053 77 83 0.33510 78 83 -0.29542 78 84 -0.16368 79 83 0.37129 80 84 -0.29381 8 Singlet-A 5.7864 214.27 0.0211 0.000 78 83 0.44084 78 84 -0.18698 79 83 0.16186 80 84 -0.18827 80 85 -0.11991 82 85 0.29508 82 86 -0.20447 82 87 -0.13019 9 Singlet-A 5.7997 213.78 0.0338 0.000 76 83 -0.14283 77 83 0.55609 77 86 -0.10613 78 84 0.19237 79 83 -0.21651 80 84 0.20083 10 Singlet-A 5.8453 212.11 0.0409 0.000 77 83 -0.10832 78 83 -0.29594 80 86 -0.12838 81 86 0.11272 82 85 0.39389 82 87 -0.37026 82 90 -0.16317 PT19849.500S 2024-01-15T17:06:49.000 -88.80606 -77.20644 -19.17688 -19.15810 -19.15795 -14.42513 -14.35096 -14.32667 -10.29616 -10.26176 -10.24678 -10.23787 -10.23074 -10.20325 -10.19957 -10.19774 -10.19704 -10.19502 -10.16709 -10.16587 -7.89406 -6.68644 -5.85854 -5.85071 -5.85046 -4.84908 -4.84812 -4.84668 -1.12546 -1.09736 -1.06164 -1.04355 -0.93631 -0.88848 -0.85412 -0.79115 -0.77594 -0.76684 -0.76283 -0.73222 -0.67916 -0.67374 -0.65143 -0.63092 -0.62667 -0.61604 -0.58601 -0.56427 -0.54281 -0.52899 -0.51424 -0.50563 -0.50294 -0.48663 -0.48236 -0.47554 -0.46206 -0.45444 -0.44787 -0.43720 -0.42856 -0.41277 -0.40511 -0.39656 -0.39341 -0.38932 -0.38727 -0.38022 -0.37605 -0.37047 -0.35374 -0.34848 -0.34118 -0.32866 -0.32518 -0.31344 -0.30439 -0.28981 -0.28025 -0.25566 -0.24579 -0.24375 -0.05395 -0.03757 -0.00763 -0.00194 0.00409 0.00909 0.01467 0.01821 0.02062 0.02923 0.02946 0.03460 0.03624 0.03756 0.04049 0.04457 0.04858 0.05037 0.05872 0.05904 0.06179 0.06577 0.06905 0.07354 0.07563 0.07930 0.08171 0.08553 0.08633 0.08815 0.09571 0.09888 0.10373 0.10810 0.11048 0.11113 0.11724 0.12099 0.12243 0.12707 0.12795 0.13141 0.13364 0.13791 0.14031 0.14319 0.14840 0.15154 0.15500 0.15576 0.15694 0.16199 0.16689 0.16692 0.17019 0.17531 0.17667 0.18438 0.18602 0.19003 0.19238 0.19617 0.19940 0.20213 0.20693 0.20852 0.20950 0.21404 0.21527 0.21722 0.22046 0.22223 0.22658 0.23030 0.23090 0.23373 0.23485 0.23876 0.24116 0.24391 0.24829 0.25065 0.25974 0.26497 0.26599 0.26999 0.27384 0.27806 0.28187 0.28778 0.28978 0.29522 0.29769 0.30127 0.30375 0.31063 0.31431 0.31531 0.32191 0.32715 0.33108 0.33318 0.34135 0.34215 0.34831 0.35245 0.35935 0.36143 0.36372 0.37348 0.37651 0.38534 0.38951 0.39382 0.40097 0.41027 0.41205 0.41893 0.42905 0.43386 0.43641 0.44378 0.44658 0.46218 0.46877 0.47453 0.48682 0.48944 0.50011 0.50157 0.50740 0.51371 0.51687 0.52620 0.53057 0.53665 0.54319 0.55308 0.55937 0.56018 0.56512 0.56628 0.57398 0.58763 0.58999 0.60316 0.60630 0.61941 0.62615 0.62769 0.63534 0.64239 0.64667 0.64829 0.65696 0.66472 0.67565 0.67779 0.68549 0.68833 0.69294 0.69817 0.70265 0.70596 0.71596 0.72753 0.72989 0.73473 0.74162 0.74321 0.75203 0.75515 0.76413 0.77956 0.78766 0.79281 0.80713 0.80887 0.81524 0.82799 0.83185 0.83604 0.84166 0.85017 0.86319 0.86855 0.87244 0.87760 0.89027 0.89818 0.90827 0.91199 0.92463 0.93130 0.94335 0.94575 0.95350 0.96250 0.96970 0.97478 0.98263 0.98741 0.98954 0.99886 1.00683 1.01577 1.03074 1.03413 1.03961 1.05360 1.05981 1.07047 1.07726 1.08606 1.09941 1.11961 1.12182 1.13105 1.15332 1.16588 1.17886 1.20924 1.21596 1.22224 1.23553 1.24167 1.25676 1.27157 1.27685 1.27822 1.28264 1.30564 1.32311 1.32755 1.33061 1.34926 1.35625 1.37259 1.39322 1.42949 1.45078 1.45646 1.45941 1.46731 1.48112 1.48561 1.49858 1.50972 1.52130 1.53488 1.54041 1.54707 1.55048 1.55360 1.55771 1.56239 1.56333 1.58156 1.58681 1.59739 1.61634 1.62894 1.63699 1.64185 1.64232 1.64880 1.65999 1.66222 1.67269 1.68194 1.69199 1.70891 1.71327 1.72419 1.74098 1.75148 1.75326 1.75849 1.76039 1.78867 1.79389 1.79873 1.80516 1.81704 1.83123 1.83326 1.83849 1.84563 1.85386 1.86446 1.86753 1.88559 1.89148 1.90840 1.91406 1.92110 1.93471 1.94606 1.95519 1.95816 1.96684 2.00059 2.01012 2.01229 2.02680 2.03291 2.04899 2.05698 2.06786 2.09488 2.10190 2.10974 2.14737 2.16563 2.17559 2.19938 2.24845 2.26331 2.26635 2.28507 2.30702 2.31136 2.32127 2.33994 2.35744 2.37360 2.38300 2.39124 2.40954 2.42414 2.45888 2.46664 2.47497 2.48123 2.48651 2.48798 2.49840 2.52239 2.56150 2.57273 2.57515 2.57989 2.59081 2.61144 2.62154 2.63107 2.63716 2.64102 2.65352 2.65550 2.65764 2.66746 2.67924 2.68851 2.70054 2.71017 2.71896 2.74003 2.75410 2.76425 2.76850 2.77960 2.78960 2.80050 2.80736 2.81076 2.82482 2.83270 2.84744 2.85767 2.86825 2.87448 2.88485 2.89052 2.89858 2.90863 2.91349 2.91903 2.92894 2.95214 2.95654 2.99343 3.00571 3.04760 3.06521 3.07021 3.08741 3.10809 3.13969 3.16312 3.19082 3.21219 3.24232 3.27084 3.28335 3.33744 3.34763 3.35066 3.44079 3.45981 3.46839 3.48243 3.51278 3.58305 3.63290 3.65167 3.71131 3.80563 3.80900 3.81427 3.81652 3.82327 3.82336 3.83910 3.90024 3.95828 3.97412 3.97736 3.99710 4.01569 4.02191 4.03665 4.13111 4.14841 4.18060 4.21715 4.22749 4.50325 4.64108 4.79339 4.82989 5.04018 5.06441 5.07046 5.09914 5.12380 5.17249 5.21182 5.41915 5.43185 5.52674 5.74787 7.23672 8.00447 13.94717 14.01538 14.05469 17.38359 17.41613 17.50370 23.60955 23.84508 23.84832 23.86371 23.92617 23.94210 23.94346 23.96623 23.97749 24.05436 24.08135 24.17739 35.48541 35.53900 35.69232 49.90094 49.91653 49.93916 163.35296 189.20577 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 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.142349 0.022326 -0.178007 -0.047043 -0.060991 0.294313 -0.129764 -0.105210 -0.656563 0.078023 -0.330072 -0.231523 0.091213 0.409651 0.379518 -0.445074 -0.468550 -0.464345 -0.478546 -0.045330 0.210092 0.199195 0.200084 0.175137 0.131831 0.119846 0.153108 0.144175 0.153982 0.151707 0.140829 0.154279 0.172806 0.133598 0.135345 0.132308 -0.00000 -3.6049 1.0520 -0.5326 3.7928 -110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004 11.6023 4.5594 -16.1616 -3.4734 -3.6266 6.1004 -91.6617 -0.2340 -16.0924 42.2772 -11.4429 8.7821 -3.0412 0.5675 -7.1001 -16.1838 -8618.5377 -2020.8757 -722.6402 91.9816 -121.4825 -42.6241 39.0823 -39.7924 15.4773 -1764.7711 -1750.3256 -473.9113 132.6760 -7.7619 -7.5124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Triazophos CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7616964 RMSD=3.662e-09 PG=C01 [X(C12H16N3O3P1S1)] 0 2.249479075 -0.7772141664 -1.7211198447 0 2.382635945 -0.1211264681 0.0949807627 0 0.9834788763 0.5810850621 0.6546904089 0 2.8293847906 -1.1294334071 1.2423871818 0 3.3778726636 1.0789750682 0.4197551637 0 -2.2710907506 -0.1953211652 0.1584044464 0 -1.2679797281 0.7318469395 0.1453728695 0 -0.4721334389 -1.3016768068 0.7590691398 0 -3.6134758142 0.1581968235 -0.1477017535 0 -0.2285046763 0.0109391524 0.5103942372 0 2.6478317717 -2.5767996174 1.1576457475 0 3.3234248287 2.3176321992 -0.3502977003 0 -1.7675227702 -1.3967534666 0.5278266378 0 -4.4702542773 -0.7924981368 -0.7045921213 0 -4.0594042142 1.4535766503 0.1156132958 0 -5.7929204644 -0.447866654 -0.9704053144 0 -5.3794374763 1.7886378421 -0.1701380643 0 3.2839982868 -3.1694819158 2.3960690691 0 4.5300575489 2.4018327392 -1.2629279621 0 -6.2518851463 0.8412463539 -0.7054793173 0 1.5776689524 -2.7815420257 1.1059515207 0 3.1261515702 -2.9302983061 0.2414772327 0 2.38855639 2.3582932774 -0.9146073196 0 3.3138023678 3.1148065757 0.3942746255 0 -2.3700018379 -2.2843709462 0.6348217031 0 -4.1050958769 -1.7819082882 -0.9514054863 0 -3.3711890226 2.1764325983 0.5325939708 0 3.1782683446 -4.2578882101 2.374051351 0 4.3469613224 -2.9235865896 2.4428663379 0 2.7978971003 -2.7916193 3.2978708388 0 4.5257677987 3.3583102044 -1.7940213859 0 5.4531486803 2.3296272178 -0.6837387167 0 4.5093717494 1.5937603521 -1.9962088968 0 -6.4585029365 -1.1854062159 -1.4033775129 0 -5.7276204188 2.7948419031 0.0321011716 0 -7.2794289746 1.1079525725 -0.9225881812 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2495,-.7772,-1.7211;2.3826,-.1211,.095;.9835,.5811,.6547;2.8294,-1.1294,1.2424;3.3779,1.079,.4198;-2.2711,-.1953,.1584;-1.268,.7318,.1454;-.4721,-1.3017,.7591;-3.6135,.1582,-.1477;-.2285,.0109,.5104;2.6478,-2.5768,1.1576;3.3234,2.3176,-.3503;-1.7675,-1.3968,.5278;-4.4703,-.7925,-.7046;-4.0594,1.4536,.1156;-5.7929,-.4479,-.9704;-5.3794,1.7886,-.1701;3.284,-3.1695,2.3961;4.5301,2.4018,-1.2629;-6.2519,.8412,-.7055;1.5777,-2.7815,1.106;3.1262,-2.9303,.2415;2.3886,2.3583,-.9146;3.3138,3.1148,.3943;-2.37,-2.2844,.6348;-4.1051,-1.7819,-.9514;-3.3712,2.1764,.5326;3.1783,-4.2579,2.3741;4.347,-2.9236,2.4429;2.7979,-2.7916,3.2979;4.5258,3.3583,-1.794;5.4531,2.3296,-.6837;4.5094,1.5938,-1.9962;-6.4585,-1.1854,-1.4034;-5.7276,2.7948,.0321;-7.2794,1.108,-.9226; oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/gas/CONF76/opt-b #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 Triazophos CONF76 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 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 940 A 940 1364 1060 82 82 1853.1417723331 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 -0.0334983216 0.000000 1.935563 0.000000 3.015329 1.662533 0.000000 3.040185 1.591480 2.584304 0.000000 3.049927 1.592551 2.456870 2.419634 0.000000 4.930189 4.654750 3.382503 5.297399 5.796803 0.000000 4.258354 3.749280 2.313266 4.632084 4.666876 1.366032 0.000000 3.719351 3.159813 2.382120 3.341151 4.539293 2.195693 2.268306 0.000000 6.142058 6.007518 4.685580 6.715712 7.074517 1.421504 2.432348 3.580712 0.000000 3.426550 2.647275 1.347142 3.344690 3.762296 2.082930 1.316608 1.357997 3.451493 0.000000 3.418257 2.688850 3.604895 1.461168 3.800280 5.555693 5.225459 3.393963 6.956156 3.922835 0.000000 3.551139 2.651585 3.082360 3.829227 1.459526 6.154049 4.882766 5.360630 7.268067 4.321785 5.165828 0.000000 4.645201 4.363301 3.390568 4.659787 5.711042 1.354065 2.219629 1.319298 2.506342 2.085780 4.613517 6.362823 0.000000 6.796203 6.931967 5.785982 7.562340 8.146144 2.436740 3.647003 4.287953 1.395714 4.484879 7.570919 8.398802 3.031293 0.000000 6.939166 6.631742 5.146117 7.442914 7.452913 2.432850 2.883371 4.568804 1.395061 4.112523 7.894098 7.447807 3.680628 2.426188 0.000000 8.084073 8.251153 7.044094 8.927773 9.400385 3.706923 4.807471 5.659580 2.407101 5.776330 8.961432 9.546741 4.398740 1.392434 2.792848 0.000000 8.196921 7.997954 6.528800 8.825822 8.805798 3.702142 4.256811 5.873253 2.403635 5.491397 9.233477 8.720786 4.866190 2.788282 1.391549 2.411089 0.000000 4.872825 3.924275 4.731970 2.387353 4.686578 6.686687 6.403632 4.502998 8.069657 5.099855 1.513166 6.136164 5.670164 8.682890 8.972107 10.056381 10.306478 0.000000 3.939203 3.580595 4.423867 4.651745 2.430824 7.417615 6.195918 6.544186 8.520256 5.612928 5.847113 1.515238 7.569384 9.566666 8.750910 10.713087 9.988408 6.780890 0.000000 8.713446 8.724784 7.366698 9.494589 9.698191 4.203272 5.057196 6.335815 2.781884 6.200715 9.713868 9.694969 5.161317 2.417298 2.419941 1.393789 1.394742 10.799936 10.908550 0.000000 3.530013 2.957676 3.444410 2.077227 4.314533 4.732794 4.622156 2.551866 6.096039 3.378595 1.090798 5.583001 3.666357 6.619044 7.119943 8.005179 8.421180 2.174042 6.418377 8.815202 0.000000 3.042386 2.909592 4.134199 2.081587 4.021122 6.051217 5.720921 3.983461 7.423802 4.469554 1.092298 5.284874 5.136322 7.947995 8.418219 9.337075 9.735647 2.173566 5.715401 10.152283 1.779675 0.000000 3.240557 2.677093 2.755977 4.124463 2.096646 5.420758 4.139945 4.937623 6.438397 3.793377 5.358787 1.092739 5.783942 7.550820 6.592121 8.649521 7.824351 6.505282 2.170081 8.775101 5.581944 5.463495 0.000000 4.555821 3.380519 3.452241 4.355173 2.036999 6.496431 5.170414 5.828526 7.551322 4.711201 5.781058 1.090856 6.796460 8.778729 7.563168 9.873570 8.811907 6.595480 2.175759 9.893478 6.187695 6.049947 1.772446 0.000000 5.400147 5.249631 4.411016 5.360656 6.663063 2.144968 3.248320 2.140801 2.850387 3.141646 5.053466 7.386745 1.078097 2.903580 4.134720 4.203079 5.127774 5.987748 8.554109 5.160902 4.006650 5.547941 6.826341 7.843125 0.000000 6.479390 6.778184 5.835827 7.302429 8.127703 2.666929 3.946025 4.044102 2.156766 4.514324 7.119128 8.505909 2.792977 1.083139 3.407195 2.151460 3.870804 8.229803 9.600344 3.398547 6.125831 7.418403 7.701308 8.990480 2.403984 0.000000 6.737593 6.211021 4.639307 7.062554 6.838639 2.641108 2.580747 4.533548 2.143544 3.816585 7.694967 6.754057 3.916558 3.398989 1.081681 3.874369 2.162702 8.737440 8.105825 3.407926 7.028616 8.269153 5.941560 6.751947 4.572920 4.290610 0.000000 5.454188 4.789571 5.584708 3.345088 5.686935 7.149060 7.045111 4.967171 8.484623 5.770806 2.141743 7.119032 6.004622 8.943538 9.492380 10.304556 10.782750 1.093751 7.707583 11.154034 2.519840 2.512585 7.430530 7.635084 6.140276 8.380724 9.364125 0.000000 5.132750 4.150292 5.176226 2.638783 4.588312 7.514041 7.082954 5.356252 8.920594 5.768950 2.158494 6.026588 6.586768 9.601631 9.759234 10.981658 11.119158 1.092037 6.490495 11.679965 3.078392 2.517248 6.557914 6.459593 6.985357 9.179422 9.446120 1.775089 0.000000 5.435886 4.190761 4.653348 2.643646 4.858130 6.503203 6.235737 4.399834 7.853604 4.978300 2.156207 6.299981 5.519226 8.534765 8.670123 9.874893 9.993730 1.091934 7.125532 10.541493 2.508699 3.077097 6.665893 6.601734 5.835779 8.168670 8.389632 1.774280 1.774274 0.000000 4.721162 4.501980 5.124156 5.677793 3.378437 7.914389 6.650344 7.294708 8.899347 6.254465 6.889449 2.147784 8.222355 9.967170 8.998883 11.029082 10.159427 7.855630 1.094042 11.121076 7.402629 6.756388 2.518149 2.513323 9.235300 10.080856 8.316965 8.786072 7.579275 8.169121 0.000000 4.581716 4.005078 4.982644 4.749652 2.662443 8.169972 6.958009 7.097678 9.338422 6.251676 5.944201 2.155702 8.215345 10.402982 9.586193 11.587524 10.858240 6.665631 1.092141 11.799304 6.659308 5.825612 3.073410 2.520996 9.177650 10.408478 8.909089 7.610553 6.212533 7.009332 1.775092 0.000000 3.286991 3.440482 4.526003 4.552653 2.717016 7.336065 6.221500 6.386745 8.453311 5.588905 5.550288 2.153946 7.396846 9.380628 8.826288 10.552618 10.057885 6.594098 1.091380 10.864479 6.112410 5.233321 2.500446 3.075285 8.323942 9.311058 8.296842 7.423800 6.335471 7.084348 1.776171 1.776174 0.000000 8.723333 9.030144 7.920810 9.657539 10.256974 4.577538 5.745957 6.366028 3.387650 6.626209 9.561388 10.443484 5.077353 2.143784 3.876498 1.083711 3.395615 10.643716 11.560124 2.153387 8.568806 9.880071 9.542912 10.826880 4.698704 2.469538 4.957969 10.797059 11.600557 10.505360 11.893366 12.440289 11.330026 0.000000 8.914454 8.618763 7.094166 9.491421 9.273860 4.572158 4.914995 6.702991 3.384351 6.182164 10.013470 9.071680 5.787710 3.872040 2.142175 3.394767 1.083780 11.062132 10.346570 2.153001 9.252917 10.545632 8.182858 9.054329 6.118438 4.954444 2.487105 11.599163 11.832557 10.703189 10.429966 11.213316 10.504887 4.293852 0.000000 9.746363 9.792935 8.428585 10.577388 10.741546 5.286825 6.117150 7.414416 3.865449 7.278215 10.791445 10.686971 6.225622 3.398632 3.400864 2.152340 2.153946 11.869959 11.885030 1.083566 9.883892 11.222238 9.748505 10.861774 6.167322 4.292845 4.305060 12.207519 12.757451 11.600493 12.049323 12.793282 11.847552 2.482856 2.482969 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1691,-.2765,1.9511;2.3761,-.1549,.0305;.9716,-.4429,-.8113;2.9665,1.1853,-.5925;3.3049,-1.207,-.7221;-2.2469,.358,-.1473;-1.3136,-.5822,-.4802;-.3398,1.4454,-.1876;-3.6279,.0338,-.0549;-.2048,.1276,-.4867;2.8806,2.486,.0678;3.114,-2.6405,-.5247;-1.6379,1.5557,.0204;-4.4516,.7528,.8126;-4.1442,-.9999,-.8366;-5.8096,.4512,.8725;-5.5003,-1.3011,-.7546;3.6368,3.4671,-.8012;4.2489,-3.1935,.3131;-6.3384,-.575,.0914;1.8261,2.7482,.1638;3.3207,2.3959,1.0635;2.1433,-2.8204,-.0562;3.0983,-3.0659,-1.5291;-2.169,2.4617,.2644;-4.0358,1.5218,1.4522;-3.4818,-1.5525,-1.4892;3.6055,4.4592,-.3418;4.6809,3.1661,-.9097;3.1862,3.5299,-1.7939;4.1432,-4.2782,.4088;5.211,-2.9777,-.1565;4.2359,-2.7508,1.3106;-6.4496,1.0087,1.5463;-5.9033,-2.1048,-1.3598;-7.394,-.8127,.148; 0.5440939 0.1348815 0.1190948 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= 940 RedAO= T EigKep= 1.35D-06 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 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= 1015 1015 1015 1015 1015 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.76624768371 -1596.86072741816 -0.094479734454 -1596.85717036489 0.003557053266 -1596.86315300476 -0.005982639866 -1596.86323043199 -0.000077427236 -1596.86326020580 -0.000029773801 -1596.86326212706 -0.000001921261 -1596.86326250919 -0.000000382137 -1596.86326254053 -0.000000031338 -1596.86326254149 -0.000000000954 -1596.86326254147 0.000000000015 -1596.86326254173 -0.000000000263 -1596.86326254 12 1.591842772095e+03 -7.465378244478e+03 2.423563935829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244450476 LenY= 4243325816 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. PT16363.700S 2024-01-15T17:18:18.000 -88.80239 -77.19112 -19.17525 -19.15703 -19.15692 -14.42248 -14.34836 -14.32389 -10.29264 -10.25825 -10.24411 -10.23572 -10.22813 -10.20090 -10.19748 -10.19574 -10.19494 -10.19292 -10.16569 -10.16447 -7.88984 -6.66722 -5.85333 -5.84710 -5.84692 -4.83041 -4.82929 -4.82766 -1.11928 -1.09081 -1.05611 -1.03823 -0.93195 -0.88501 -0.85038 -0.78689 -0.77363 -0.76385 -0.76115 -0.72455 -0.67581 -0.66830 -0.64839 -0.62838 -0.62452 -0.61302 -0.58283 -0.56126 -0.53901 -0.52545 -0.51179 -0.50317 -0.50029 -0.48495 -0.48088 -0.47328 -0.45989 -0.45215 -0.44570 -0.43635 -0.42730 -0.41181 -0.40367 -0.39586 -0.39270 -0.38738 -0.38635 -0.37909 -0.37419 -0.36924 -0.35193 -0.34740 -0.34024 -0.32745 -0.32370 -0.31296 -0.30269 -0.28852 -0.27946 -0.25396 -0.24434 -0.24251 -0.05307 -0.03743 -0.00805 -0.00142 0.00417 0.00862 0.01387 0.01894 0.01966 0.02840 0.02937 0.03376 0.03567 0.03642 0.03928 0.04338 0.04737 0.04953 0.05750 0.05799 0.06060 0.06437 0.06768 0.07201 0.07380 0.07842 0.08045 0.08403 0.08431 0.08657 0.09407 0.09676 0.10229 0.10590 0.10930 0.11006 0.11505 0.11883 0.11989 0.12441 0.12601 0.12857 0.13199 0.13418 0.13737 0.14032 0.14576 0.14824 0.15191 0.15274 0.15369 0.15857 0.16162 0.16389 0.16608 0.17165 0.17247 0.17908 0.17922 0.18350 0.18654 0.18855 0.19349 0.19573 0.19996 0.20171 0.20369 0.20640 0.20822 0.20955 0.21071 0.21348 0.21820 0.22062 0.22316 0.22575 0.22621 0.22853 0.23228 0.23663 0.24037 0.24562 0.24676 0.25145 0.25295 0.25858 0.26114 0.26521 0.26961 0.27316 0.27512 0.27629 0.28337 0.28736 0.29046 0.29189 0.29562 0.29843 0.30280 0.30562 0.31327 0.31426 0.31805 0.31995 0.32430 0.32685 0.32963 0.33175 0.33406 0.33604 0.34059 0.34737 0.34948 0.35482 0.35717 0.35959 0.36286 0.36949 0.37220 0.37848 0.38539 0.38667 0.39380 0.39642 0.39809 0.40221 0.40395 0.40957 0.41568 0.41857 0.42270 0.42699 0.42902 0.43523 0.44221 0.44411 0.44666 0.44946 0.45388 0.45595 0.46577 0.46984 0.47180 0.47518 0.47854 0.48246 0.48562 0.49219 0.50282 0.50617 0.50862 0.51391 0.51722 0.52735 0.52981 0.53276 0.53386 0.53833 0.53952 0.54620 0.54948 0.55341 0.55720 0.56467 0.56613 0.56926 0.57370 0.57577 0.58067 0.58196 0.58574 0.58800 0.59100 0.59933 0.60130 0.60435 0.61129 0.61254 0.62044 0.62233 0.62454 0.62800 0.63005 0.63938 0.64705 0.64860 0.64981 0.65438 0.66018 0.66329 0.67186 0.67767 0.68566 0.68800 0.69824 0.69929 0.70224 0.70845 0.71149 0.71422 0.71603 0.72049 0.72222 0.72855 0.73671 0.73830 0.74306 0.74916 0.75612 0.76215 0.76809 0.77127 0.77852 0.77949 0.78582 0.78944 0.79296 0.80067 0.81118 0.81572 0.81905 0.82549 0.83338 0.83529 0.83741 0.85094 0.85332 0.85926 0.86357 0.86647 0.87125 0.87586 0.89629 0.89797 0.90425 0.90693 0.91404 0.92217 0.92451 0.92920 0.93800 0.93993 0.94606 0.95748 0.96319 0.96660 0.97108 0.98425 0.99439 0.99545 1.00296 1.00819 1.01204 1.01537 1.02661 1.02745 1.03432 1.03891 1.05112 1.05917 1.06105 1.07038 1.07256 1.07730 1.08665 1.08824 1.09931 1.10037 1.10300 1.10909 1.11341 1.11561 1.11847 1.12262 1.12318 1.12559 1.12985 1.13787 1.14062 1.14665 1.15237 1.15723 1.16268 1.16640 1.16844 1.16988 1.17344 1.17870 1.18240 1.18822 1.19548 1.19746 1.20471 1.20714 1.21200 1.22205 1.22691 1.23342 1.23573 1.23899 1.24639 1.25400 1.25863 1.26359 1.26951 1.26989 1.27664 1.27791 1.28104 1.28516 1.29198 1.29917 1.30286 1.30680 1.31561 1.31949 1.32231 1.32596 1.32756 1.33366 1.33943 1.34494 1.35462 1.35680 1.35980 1.36714 1.37005 1.37517 1.37886 1.38268 1.38718 1.39204 1.40052 1.40496 1.40733 1.41868 1.42186 1.42728 1.43337 1.43983 1.44417 1.45061 1.45602 1.45831 1.46373 1.46941 1.48422 1.49099 1.49497 1.50371 1.51437 1.52004 1.52641 1.52904 1.53375 1.53973 1.55308 1.55903 1.57563 1.58840 1.59293 1.60446 1.62502 1.62952 1.63725 1.64764 1.66028 1.66285 1.66713 1.68097 1.68496 1.69514 1.71827 1.72633 1.73106 1.73512 1.74282 1.75555 1.77363 1.78187 1.78460 1.79435 1.80492 1.81242 1.81655 1.82814 1.83509 1.85246 1.86475 1.87478 1.88480 1.89020 1.89413 1.90921 1.91415 1.91859 1.92806 1.94482 1.95003 1.95615 1.97165 1.98439 1.99124 1.99738 2.00071 2.01540 2.01739 2.02013 2.03919 2.04075 2.04675 2.06708 2.07656 2.07972 2.08940 2.11194 2.11391 2.12002 2.12099 2.13302 2.13539 2.15438 2.17038 2.17184 2.17857 2.18811 2.20032 2.20896 2.22805 2.23533 2.24367 2.25618 2.25988 2.28018 2.28489 2.29606 2.30341 2.32125 2.32643 2.33321 2.34571 2.35894 2.36593 2.38113 2.38818 2.42203 2.43812 2.44827 2.45132 2.46310 2.47765 2.48384 2.48627 2.49707 2.52425 2.52765 2.54721 2.56733 2.56958 2.61774 2.61962 2.65992 2.66649 2.67617 2.67878 2.68634 2.69433 2.71287 2.72353 2.73290 2.76353 2.77620 2.77982 2.78095 2.79629 2.79903 2.80490 2.81544 2.82417 2.83624 2.84130 2.85958 2.87183 2.87470 2.87879 2.88743 2.89502 2.90004 2.90490 2.91550 2.92922 2.93851 2.94008 2.94544 2.95030 2.95358 2.97729 2.99035 2.99988 3.01045 3.01460 3.02638 3.03353 3.04718 3.05642 3.06376 3.07154 3.07607 3.07926 3.09925 3.10840 3.11882 3.12753 3.14778 3.16590 3.17512 3.19403 3.19935 3.20383 3.20869 3.21784 3.22274 3.22796 3.23550 3.24094 3.24396 3.24725 3.25839 3.27247 3.28330 3.29240 3.31293 3.31531 3.32678 3.33234 3.34269 3.34824 3.35518 3.36097 3.36709 3.37940 3.38096 3.38772 3.39558 3.40025 3.43437 3.44504 3.45464 3.49016 3.50273 3.51367 3.52861 3.53489 3.54441 3.55402 3.56737 3.57225 3.58481 3.59202 3.60026 3.60652 3.62045 3.62360 3.63212 3.64496 3.65520 3.66117 3.67749 3.68496 3.70234 3.70916 3.72086 3.73091 3.74492 3.75688 3.76802 3.77880 3.79399 3.80383 3.81917 3.81994 3.83364 3.84484 3.85154 3.86487 3.87430 3.89143 3.90158 3.92247 3.93291 3.94428 3.94795 3.99246 4.00253 4.02339 4.04338 4.05607 4.08102 4.08598 4.09158 4.12112 4.13271 4.13961 4.15032 4.15777 4.17418 4.18396 4.18627 4.20058 4.21499 4.22695 4.24164 4.25960 4.26717 4.26945 4.28734 4.29399 4.29828 4.30318 4.30780 4.31388 4.31645 4.31882 4.32134 4.33143 4.34214 4.34350 4.35429 4.36587 4.37341 4.38146 4.39516 4.40524 4.42682 4.43329 4.43535 4.44387 4.45745 4.45927 4.48278 4.49299 4.49335 4.51333 4.52115 4.52252 4.53067 4.54626 4.55819 4.57200 4.57809 4.58798 4.60711 4.61235 4.62111 4.63165 4.66141 4.67149 4.68010 4.68804 4.70840 4.71587 4.71997 4.74547 4.75189 4.78314 4.78984 4.82785 4.85139 4.86391 4.86467 4.87776 4.88294 4.90860 4.91954 4.93207 4.97535 4.99916 5.00828 5.07493 5.10912 5.12599 5.13187 5.16846 5.17468 5.18456 5.20004 5.21558 5.22219 5.24276 5.26316 5.29045 5.30773 5.31743 5.32569 5.33982 5.37484 5.39727 5.42076 5.42811 5.43934 5.45562 5.48258 5.50965 5.52965 5.54698 5.55067 5.58925 5.59517 5.64974 5.68893 5.71636 5.72359 5.75267 5.75372 5.75646 5.78116 5.80123 5.85112 5.86500 5.87861 5.90623 5.91901 5.93620 5.94826 5.96607 5.97916 5.98806 6.03081 6.14074 6.19977 6.23829 6.30174 6.34566 6.35979 6.44577 6.51260 6.63450 6.66203 6.71090 6.91906 7.06731 7.07102 7.12755 7.13385 7.15157 7.19602 7.20033 7.20404 7.21249 7.21568 7.24834 7.28587 7.29863 7.32745 7.33449 7.34094 7.37220 7.39681 7.41657 7.42292 7.42948 7.43401 7.45296 7.46185 7.46796 7.47260 7.53767 7.56272 7.60862 7.63352 7.64523 7.71470 7.74597 7.84415 7.88341 7.88882 7.88979 7.91334 7.93838 7.95278 7.95687 7.96408 7.98459 8.01126 8.03683 8.14112 8.16115 8.20112 8.22210 8.22432 8.24027 8.24443 8.25527 8.27607 8.27932 8.28658 8.38109 8.41968 8.44582 8.45811 8.61785 9.37137 10.18185 10.45347 10.50548 10.52905 10.57612 10.60978 10.66666 10.70609 10.76883 10.97894 11.00348 11.12080 11.34952 11.50938 12.28190 14.23827 14.29462 14.32296 14.40089 14.40421 14.40980 14.42348 14.42756 14.47707 14.52032 14.54404 14.58426 14.73883 14.79814 14.85090 14.88874 14.96858 15.06825 17.52526 17.56746 17.79060 23.95974 24.22780 24.23783 24.49082 24.50130 24.94387 24.97539 24.99969 25.19267 25.37486 25.39874 25.79410 36.15922 36.25268 36.34428 50.17485 50.19015 50.25874 164.38059 189.40344 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 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.714116 1.236465 -0.740147 -0.556881 -0.487128 -0.423526 -0.672909 -0.876607 0.204001 1.222390 0.024525 0.142973 0.544496 -0.013585 0.129234 -0.153168 -0.205473 -0.467539 -0.519958 -0.255142 0.236495 0.185710 0.177340 0.152914 0.200444 0.139313 0.158908 0.145438 0.148661 0.147693 0.148328 0.153670 0.176050 0.137041 0.137572 0.136518 -0.00000 -3.3409 0.9827 -0.7195 3.5560 -110.7447 -118.0243 -137.8540 -3.4540 -4.1322 5.8389 11.4630 4.1834 -15.6463 -3.4540 -4.1322 5.8389 -79.7234 -0.2757 -16.6385 41.9741 -11.1885 6.3195 -1.3429 0.3620 -6.9734 -15.5275 -8633.2684 -2026.6287 -721.7128 85.1951 -124.1629 -42.5759 37.1503 -40.8543 15.1045 -1768.6412 -1744.3963 -473.7247 126.8654 -7.6576 -8.2068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-01-15T00:00:00.000 0 Single Point Triazophos CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.8632625 RMSD=3.260e-09 Dipole=-1.3523745,-0.1458353,0.327279 Quadrupole=8.6961236,3.415893,-12.1120166,3.4146022,2.9749729,-2.4867671 PG=C01 [X(C12H16N3O3P1S1)] 0 2.249479075 -0.7772141664 -1.7211198447 0 2.382635945 -0.1211264681 0.0949807627 0 0.9834788763 0.5810850621 0.6546904089 0 2.8293847906 -1.1294334071 1.2423871818 0 3.3778726636 1.0789750682 0.4197551637 0 -2.2710907506 -0.1953211652 0.1584044464 0 -1.2679797281 0.7318469395 0.1453728695 0 -0.4721334389 -1.3016768068 0.7590691398 0 -3.6134758142 0.1581968235 -0.1477017535 0 -0.2285046763 0.0109391524 0.5103942372 0 2.6478317717 -2.5767996174 1.1576457475 0 3.3234248287 2.3176321992 -0.3502977003 0 -1.7675227702 -1.3967534666 0.5278266378 0 -4.4702542773 -0.7924981368 -0.7045921213 0 -4.0594042142 1.4535766503 0.1156132958 0 -5.7929204644 -0.447866654 -0.9704053144 0 -5.3794374763 1.7886378421 -0.1701380643 0 3.2839982868 -3.1694819158 2.3960690691 0 4.5300575489 2.4018327392 -1.2629279621 0 -6.2518851463 0.8412463539 -0.7054793173 0 1.5776689524 -2.7815420257 1.1059515207 0 3.1261515702 -2.9302983061 0.2414772327 0 2.38855639 2.3582932774 -0.9146073196 0 3.3138023678 3.1148065757 0.3942746255 0 -2.3700018379 -2.2843709462 0.6348217031 0 -4.1050958769 -1.7819082882 -0.9514054863 0 -3.3711890226 2.1764325983 0.5325939708 0 3.1782683446 -4.2578882101 2.374051351 0 4.3469613224 -2.9235865896 2.4428663379 0 2.7978971003 -2.7916193 3.2978708388 0 4.5257677987 3.3583102044 -1.7940213859 0 5.4531486803 2.3296272178 -0.6837387167 0 4.5093717494 1.5937603521 -1.9962088968 0 -6.4585029365 -1.1854062159 -1.4033775129 0 -5.7276204188 2.7948419031 0.0321011716 0 -7.2794289746 1.1079525725 -0.9225881812