Gaussian 16 GINC-DEPAZ03 APULGAR Optimization fenpyrazamine CONF6 gas EM64L-G16RevC.01 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 88 88 640 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H21N3O2S)] C1[X(C17H21N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 310.2657999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.106,-.0986,.6117;-1.2719,-2.1315,1.1634;2.2424,1.5147,-1.287;.6076,-1.2369,.1525;.8008,-.1344,-.6828;-.5082,1.6403,-1.5883;1.1664,-2.4967,-.4;-1.3837,-.1075,-.1262;-.7734,-1.2494,.5049;-.416,.5317,-.8426;-2.8014,.2643,-.0938;.2994,-3.0914,-1.5024;1.4637,-3.4762,.7228;-3.4654,.5423,1.1099;1.9987,.5574,-.5924;-3.4968,.3714,-1.2992;-4.807,.9081,1.0575;-2.7629,.4552,2.4311;-4.829,.7473,-1.3327;-5.4891,1.0134,-.1442;4.5692,.925,.2346;4.5198,2.2729,.8677;5.3689,2.6785,1.8016;2.1242,-2.2119,-.8386;-.6504,-3.4603,-1.1175;.0959,-2.3623,-2.2883;.8186,-3.9317,-1.9644;2.0778,-3.0065,1.4903;2.0172,-4.3258,.3213;.5562,-3.8492,1.1903;-2.9845,.1319,-2.2235;.327,2.0883,-1.9244;-1.3409,2.1939,-1.4832;-5.3269,1.1221,1.9837;-2.6332,-.5823,2.7389;-1.7686,.9014,2.3886;-3.3274,.9685,3.2087;-5.3491,.8182,-2.2789;-6.5324,1.3007,-.1502;5.4142,.345,.6085;4.6639,.9921,-.8494;3.7426,2.9398,.5142;5.3065,3.67,2.228;6.1595,2.0398,2.1763; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4451935/Gau-23700.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4451935/" chk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/gas/CONF6/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenpyrazamine CONF6 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 37 38 39 40 41 42 43 44 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 15 21 9 15 5 7 9 10 15 10 32 33 12 13 24 9 10 11 14 16 25 26 27 28 29 30 17 18 19 31 20 34 35 36 37 20 38 39 22 40 41 23 42 43 44 1.7624 1.8251 1.2085 1.2075 1.3967 1.4848 1.4253 1.3964 1.3863 1.3392 1.0056 1.0054 1.5233 1.5194 1.0913 1.4403 1.3632 1.466 1.4025 1.3958 1.0893 1.0911 1.0905 1.0894 1.0906 1.0868 1.3916 1.4989 1.3847 1.0836 1.3859 1.0835 1.09 1.0907 1.0894 1.3853 1.082 1.0821 1.49 1.091 1.0902 1.3258 1.0834 1.0811 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 5 5 7 4 4 10 10 10 32 4 4 4 12 12 13 9 9 10 2 2 4 5 5 6 8 8 14 7 7 7 25 25 26 7 7 7 28 28 29 11 11 17 1 1 3 11 11 19 14 14 20 14 14 14 35 35 36 16 16 20 17 17 19 1 1 1 22 22 40 21 21 23 22 22 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 7 9 9 10 15 15 32 33 33 12 13 24 13 24 24 10 11 11 4 8 8 6 8 8 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 3 5 5 19 31 31 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 22 40 41 40 41 41 23 42 42 43 44 44 98.8476 113.2751 106.7858 116.6936 108.9331 118.326 121.4915 119.8437 117.0414 118.5216 112.7279 110.2211 104.9732 113.235 108.0911 107.07 107.5331 126.9486 125.3929 122.7348 129.996 107.1746 121.2409 109.5569 129.1893 121.8069 118.8276 119.3504 111.8834 111.5054 109.6615 108.5505 107.6931 107.3712 110.6697 109.2378 112.0682 108.0033 108.3967 108.3533 118.4404 121.5426 120.0168 124.1437 113.6849 122.1708 121.4038 118.9596 119.6211 121.8111 118.8397 119.3478 111.0953 111.6628 111.0351 106.9724 107.9769 107.9109 119.3319 120.0906 120.5724 119.6589 119.9657 120.3753 113.1418 104.594 108.035 111.1641 111.6952 107.8293 123.7 116.2294 120.0658 121.4304 122.0537 116.5158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 15 15 15 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 15 15 4 4 10 10 32 32 33 33 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 14 14 11 11 18 18 11 11 11 17 17 17 11 11 31 31 14 14 34 34 16 16 38 38 1 1 40 40 41 41 21 21 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 15 15 21 21 21 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 3 5 22 40 41 10 15 10 15 12 13 24 12 13 24 2 8 2 8 6 8 6 8 1 3 1 3 5 8 5 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 5 6 5 6 14 16 14 16 17 18 17 18 19 31 19 31 20 34 20 34 35 36 37 35 36 37 20 38 20 38 19 39 19 39 17 39 17 39 23 42 23 42 23 42 43 44 43 44 -7.0898 172.6387 81.9192 -156.9492 -42.2715 130.2887 -85.3931 0.457 144.7751 -76.4417 155.9615 40.9799 48.1808 -79.416 165.6024 175.7047 -1.0804 47.8515 -128.9336 179.1962 0.3857 36.2184 -142.5921 -0.2279 179.5067 139.4547 -40.8107 -9.6649 168.8889 -165.2958 13.2579 -68.3118 53.475 172.2617 57.6788 179.4657 -61.7477 176.1237 -62.0895 56.6972 -52.2212 -171.0064 68.9047 -179.5373 61.6775 -58.4114 61.4279 -57.3574 -177.4463 -175.1448 1.3248 0.9361 177.4057 -1.0588 -179.7466 -177.2168 4.0954 60.4323 -120.9927 -124.1533 54.4218 179.0425 -0.8517 0.4747 -179.4194 -178.5738 2.8627 0.0369 -178.5266 -0.5647 179.8632 179.3311 -0.241 -76.1026 43.2304 163.7135 104.0049 -136.6621 -16.1791 -0.4764 -179.6533 178.0778 -1.0991 0.1309 -179.9752 179.7009 -0.4053 0.3916 -179.5018 179.5645 -0.3289 114.8508 -65.9451 -2.4914 176.7126 -122.9815 56.2226 179.2598 -0.6502 0.0848 -179.8252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 663 A 640 A 1010 663 2131.0669942848 44 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= 640 RedAO= T EigKep= 1.44D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 6.64D-07 NBFU= 637 Berny optimization. local minimum Step number 13 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00402 0.00461 0.00572 0.00705 0.00748 0.01058 0.01416 0.01553 0.01704 0.01785 0.01812 0.01859 0.01904 0.02015 0.02223 0.02227 0.02236 0.02271 0.02281 0.02291 0.02299 0.02456 0.02462 0.02802 0.03010 0.03072 0.03080 0.03545 0.03991 0.04536 0.05063 0.05614 0.05697 0.05755 0.05842 0.06223 0.06488 0.06642 0.06848 0.07210 0.07339 0.11725 0.14073 0.14872 0.15955 0.15980 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16013 0.16022 0.16071 0.16160 0.16252 0.17544 0.17771 0.18247 0.21407 0.21461 0.21998 0.22077 0.22274 0.22699 0.23373 0.24396 0.24623 0.24701 0.24992 0.25046 0.25305 0.26379 0.26650 0.28509 0.29905 0.30516 0.32548 0.33364 0.33499 0.34412 0.34600 0.34680 0.34719 0.34747 0.34751 0.34790 0.34839 0.34876 0.34984 0.35086 0.35194 0.35343 0.35576 0.35604 0.35642 0.35721 0.35743 0.35782 0.35884 0.36608 0.36789 0.38479 0.38859 0.42875 0.44241 0.45628 0.46325 0.46731 0.47452 0.47601 0.48267 0.48610 0.49642 0.50190 0.53093 0.56989 0.61741 1.00115 1.01646 -6.21130598e-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 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.37365 3.50127 2.30127 2.29868 2.68313 2.84042 2.72237 2.66718 2.64990 2.55520 1.91059 1.90655 2.89252 2.88546 2.06296 2.73508 2.58871 2.78430 2.66818 2.65243 2.06308 2.06627 2.06554 2.06353 2.06647 2.05832 2.64286 2.84862 2.62964 2.05035 2.63242 2.05079 2.06486 2.06760 2.06293 2.63169 2.04876 2.04905 2.82638 2.06314 2.06186 2.51504 2.05154 2.04825 2.05244 1.70658 1.97109 1.85811 2.03533 1.89219 2.06375 2.10420 2.05981 2.03420 2.07085 1.95487 1.91107 1.82415 1.97991 1.89784 1.88827 1.87896 2.21044 2.19257 2.13487 2.27113 1.87535 2.10202 1.91909 2.26193 2.12204 2.07715 2.08389 1.93542 1.93428 1.91609 1.90050 1.89070 1.88561 1.92719 1.90744 1.93373 1.89566 1.89559 1.90367 2.06550 2.11933 2.09833 2.16238 1.99537 2.12543 2.11792 2.07509 2.08992 2.12671 2.07284 2.08360 1.93136 1.93915 1.93746 1.86372 1.89948 1.89048 2.08328 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0.00011 0.00014 0.00018 0.00017 0.00009 0.00013 0.00013 0.00020 0.00022 0.00019 0.00015 0.00017 0.00015 0.00019 0.00021 0.00018 0.00004 -0.00002 0.00002 -0.00005 -0.00004 -0.00011 -0.00001 -0.00008 -0.00012 -0.00013 -0.00015 -0.00016 0.00005 0.00003 0.00006 0.00004 -0.00002 -0.00000 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00048 -0.00048 -0.00050 -0.00050 -0.00050 -0.00052 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00004 0.00005 0.00063 0.00056 0.00060 0.00053 0.00068 0.00061 -0.00005 -0.00005 0.00003 0.00002 3.37367 3.50121 2.30126 2.29864 2.68314 2.84040 2.72231 2.66723 2.64984 2.55523 1.91060 1.90656 2.89253 2.88547 2.06297 2.73510 2.58872 2.78430 2.66817 2.65244 2.06307 2.06626 2.06554 2.06353 2.06646 2.05832 2.64288 2.84865 2.62965 2.05035 2.63242 2.05080 2.06485 2.06760 2.06292 2.63171 2.04877 2.04905 2.82641 2.06314 2.06186 2.51506 2.05154 2.04825 2.05244 1.70657 1.97113 1.85815 2.03546 1.89216 2.06371 2.10420 2.05974 2.03417 2.07079 1.95488 1.91111 1.82413 1.97991 1.89782 1.88824 1.87897 2.21038 2.19262 2.13488 2.27113 1.87534 2.10200 1.91909 2.26195 2.12203 2.07716 2.08388 1.93541 1.93429 1.91606 1.90053 1.89069 1.88561 1.92717 1.90747 1.93374 1.89564 1.89559 1.90368 2.06550 2.11935 2.09831 2.16234 1.99537 2.12547 2.11793 2.07510 2.08990 2.12672 2.07284 2.08358 1.93139 1.93914 1.93745 1.86371 1.89949 1.89047 2.08328 2.09587 2.10394 2.08898 2.09380 2.10040 1.97049 1.82184 1.86116 1.95196 1.94737 1.90447 2.16422 2.01337 2.10559 2.11987 2.12500 2.03831 -0.07312 3.06975 1.39273 -2.76667 -0.75191 2.28457 -1.52169 0.02903 2.50596 -1.32676 2.74429 0.72487 0.83406 -1.37807 2.88570 3.03951 -0.04298 0.82179 -2.26070 3.12186 -0.00328 0.66314 -2.46199 -0.00390 3.13894 2.39044 -0.74990 -0.23757 2.88394 -2.86949 0.25202 -1.17280 0.94017 3.02178 1.00162 3.11458 -1.08700 3.10334 -1.06688 1.01473 -0.95640 -3.04056 1.14448 3.12891 1.04475 -1.05340 1.02177 -1.06239 3.12265 -3.03462 0.04165 0.05621 3.13247 -0.02392 3.13609 -3.11540 0.04461 0.98084 -2.17646 -2.22028 0.90560 3.13604 0.00152 0.01022 -3.12430 -3.12819 0.03748 -0.00197 -3.11948 -0.01045 3.14035 3.12417 -0.00822 -1.25346 0.81379 2.91867 1.89533 -2.32060 -0.21573 -0.00647 -3.13366 3.11084 -0.01635 0.00213 -3.13923 3.13446 -0.00690 0.00640 -3.13543 3.13352 -0.00831 1.98078 -1.16517 -0.06780 3.06943 -2.20655 0.93069 3.13360 -0.00492 -0.00341 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.001660 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.875193e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 15 21 9 15 5 7 9 10 15 10 32 33 12 13 24 9 10 11 14 16 25 26 27 28 29 30 17 18 19 31 20 34 35 36 37 20 38 39 22 40 41 23 42 43 44 1.7853 1.8528 1.2178 1.2164 1.4199 1.5031 1.4406 1.4114 1.4023 1.3522 1.011 1.0089 1.5307 1.5269 1.0917 1.4473 1.3699 1.4734 1.4119 1.4036 1.0917 1.0934 1.093 1.092 1.0935 1.0892 1.3985 1.5074 1.3915 1.085 1.393 1.0852 1.0927 1.0941 1.0917 1.3926 1.0842 1.0843 1.4957 1.0918 1.0911 1.3309 1.0856 1.0839 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 5 5 7 4 4 10 10 10 32 4 4 4 12 12 13 9 9 10 2 2 4 5 5 6 8 8 14 7 7 7 25 25 26 7 7 7 28 28 29 11 11 17 1 1 3 11 11 19 14 14 20 14 14 14 35 35 36 16 16 20 17 17 19 1 1 1 22 22 40 21 21 23 22 22 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 7 9 9 10 15 15 32 33 33 12 13 24 13 24 24 10 11 11 4 8 8 6 8 8 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 3 5 5 19 31 31 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 22 40 41 40 41 41 23 42 42 43 44 44 97.7799 112.9349 106.4616 116.6156 108.4143 118.2444 120.5617 118.0186 116.5512 118.651 112.0057 109.496 104.5159 113.4402 108.738 108.1901 107.6565 126.6492 125.625 122.3188 130.1262 107.4497 120.4368 109.956 129.5989 121.584 119.0117 119.3982 110.8915 110.826 109.7837 108.8908 108.3292 108.0375 110.4197 109.2885 110.7945 108.6133 108.6092 109.0725 118.3445 121.4286 120.2257 123.8952 114.3264 121.7784 121.3481 118.894 119.7436 121.8516 118.7649 119.3815 110.6585 111.1048 111.0081 106.7834 108.8325 108.3166 119.3632 120.0851 120.5465 119.6906 119.9661 120.3433 112.8996 104.3825 106.634 111.8402 111.578 109.1199 124.0007 115.3579 120.641 121.4589 121.7541 116.7868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 21 21 15 15 15 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 15 15 4 4 10 10 32 32 33 33 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 14 14 11 11 18 18 11 11 11 17 17 17 11 11 31 31 14 14 34 34 16 16 38 38 1 1 40 40 41 41 21 21 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 15 15 21 21 21 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 3 5 22 40 41 10 15 10 15 12 13 24 12 13 24 2 8 2 8 6 8 6 8 1 3 1 3 5 8 5 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 5 6 5 6 14 16 14 16 17 18 17 18 19 31 19 31 20 34 20 34 35 36 37 35 36 37 20 38 20 38 19 39 19 39 17 39 17 39 23 42 23 42 23 42 43 44 43 -4.1728 175.8957 79.8053 -158.5109 -43.0736 130.8869 -87.1899 1.6683 143.5915 -76.0134 157.2435 41.5382 47.7802 -78.963 165.3317 174.1504 -2.4667 47.096 -129.521 178.8609 -0.1923 37.9803 -141.0729 -0.212 179.855 136.9803 -42.9528 -13.6077 165.2373 -164.4248 14.4202 -67.2003 53.8615 173.129 57.3806 178.4424 -62.2901 177.8029 -61.1353 58.1322 -54.8094 -174.2239 65.5626 179.2643 59.8497 -60.3637 58.5324 -60.8822 178.9044 -173.873 2.3876 3.2196 179.4802 -1.3685 179.6909 -178.4989 2.5606 56.205 -124.6948 -127.2038 51.8964 179.6793 0.0854 0.5825 -179.0115 -179.2314 2.1474 -0.1112 -178.7324 -0.5955 179.9317 179.0035 -0.4693 -71.7904 46.6543 167.2561 108.6232 -132.9321 -12.3303 -0.3702 -179.5433 178.2395 -0.9337 0.1209 -179.8648 179.5906 -0.3951 0.366 -179.6484 179.5352 -0.4791 113.454 -66.7912 -3.9196 175.8352 -126.4652 53.2896 179.5449 -0.279 -0.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0502128613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2657999999998 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3.473431 3.129832 3.282225 4.535426 1.093425 3.500583 5.742259 3.894602 4.731331 6.827461 6.177124 6.020761 6.958455 6.207905 7.186546 8.414701 2.499293 1.777761 0.000000 5.267867 4.162881 5.735480 3.452017 4.030781 5.779137 2.161068 4.808299 3.990002 4.795464 5.898176 1.093039 2.823217 6.924851 4.902614 6.241871 8.041465 7.123962 7.476279 8.294272 6.712524 7.897348 9.023557 2.464194 1.771200 1.769307 0.000000 3.294280 3.511526 5.376543 2.681325 3.863187 6.198956 2.165027 4.837084 3.527014 4.962225 6.126494 3.496809 1.091972 6.591730 4.187476 7.173670 7.939944 5.968252 8.431109 8.767733 4.971693 5.985451 6.724475 2.464020 3.805076 4.321912 3.808185 0.000000 4.524070 4.017763 6.167644 3.419656 4.527990 6.811328 2.151835 5.458858 4.162503 5.598441 6.690265 2.795810 1.093529 7.340651 5.063073 7.501101 8.607686 6.985572 8.750937 9.246852 6.087208 7.290272 8.143973 2.463182 3.133130 3.798264 2.620694 1.774958 0.000000 4.624687 2.447966 6.163897 2.772033 4.154270 6.233211 2.167664 4.378961 2.951067 4.901849 5.429969 2.820952 1.089217 5.860643 4.980107 6.387800 7.090191 5.409745 7.537411 7.844201 6.424211 7.359873 8.198071 3.050658 2.627340 3.810960 3.201150 1.771411 1.777811 0.000000 6.780682 4.495285 5.480512 4.597357 4.132286 2.912275 5.371269 2.664363 3.832747 2.933734 2.149193 4.807931 6.562444 3.409026 5.282695 1.084997 3.849727 4.692965 2.147495 3.387109 8.004128 8.283708 9.470042 5.907759 4.563659 4.114234 5.730585 7.135217 7.294002 6.406151 0.000000 4.323573 5.483367 2.055142 3.935218 2.574581 1.011040 4.933109 3.320283 4.277539 2.033448 4.081528 5.228294 6.289726 5.153785 2.591072 4.249846 6.122997 5.645984 5.396220 6.237666 4.828604 4.892923 6.131039 4.809846 5.698450 4.495727 6.086229 6.399080 7.051697 6.679688 3.836619 0.000000 5.432041 5.107424 3.643100 4.302848 3.279054 1.008901 5.478339 2.691851 4.041497 2.016376 2.819806 5.573523 6.741617 3.822675 3.823821 2.805728 4.574511 4.621881 3.785018 4.572184 6.236237 6.168720 7.301936 5.685699 5.720992 4.875018 6.559773 6.949064 7.605339 6.859527 2.651216 1.737310 0.000000 8.633564 5.226030 8.311711 6.648944 6.843981 6.112313 7.820885 4.656918 5.327515 5.743105 3.395211 7.858677 8.258777 2.143450 7.822231 3.850186 1.085232 2.702552 3.389009 2.145137 10.016358 9.837209 10.586067 8.656144 7.218007 7.768265 8.888010 8.476250 9.238704 7.631603 4.934952 7.021444 5.497623 0.000000 6.060896 2.441243 6.632721 4.077307 4.804573 5.317153 5.155376 3.100904 2.853061 4.314086 2.939296 5.593050 5.231200 2.151391 5.761753 4.235304 3.168417 1.092676 4.834951 4.401401 7.690417 7.793764 8.512648 6.044458 5.027739 5.867470 6.576293 5.310170 6.247734 4.577437 5.012624 6.111091 5.251400 3.339621 0.000000 5.287756 3.298298 5.551817 3.915264 4.200480 4.347353 5.305838 2.780773 3.031569 3.594336 2.786089 5.963780 5.662735 2.158057 4.868061 4.129157 3.312211 1.094128 4.833359 4.504042 6.666197 6.510436 7.200901 5.960605 5.681242 6.028881 7.016009 5.548870 6.748798 5.315200 4.859155 5.010983 4.215331 3.576058 1.755416 0.000000 7.015489 4.144915 7.276015 5.421855 5.829470 5.745119 6.684140 4.031172 4.280885 5.079453 3.439260 7.149549 6.878409 2.154978 6.611266 4.578477 2.620559 1.091654 4.814317 4.007934 8.418032 8.211230 8.811248 7.471425 6.641422 7.264549 8.182416 6.844192 7.928733 6.303989 5.536444 6.515214 5.404356 2.352462 1.776441 1.771879 0.000000 9.034128 6.153134 7.703597 6.825322 6.474847 4.960232 7.667376 4.629338 5.788242 5.164474 3.416039 7.051682 8.695315 3.905059 7.577774 2.150429 3.395865 5.412215 1.084158 2.156278 10.236835 10.320017 11.419207 8.306519 6.584790 6.452482 7.939927 9.264414 9.454982 8.341007 2.473361 5.856830 4.293875 4.289601 5.899034 5.897710 5.878212 0.000000 9.796700 6.428886 8.891614 7.625342 7.543261 6.260653 8.659087 5.361726 6.350540 6.241183 3.888928 8.312791 9.388351 3.415922 8.613561 3.390427 2.150613 4.670412 2.154262 1.084311 11.093873 10.987563 11.904510 9.438853 7.681429 7.965520 9.283782 9.810527 10.268540 8.836678 4.288701 7.196281 5.493404 2.467070 5.259573 5.411494 4.672585 2.491427 0.000000 2.372699 7.259630 3.876343 5.174197 4.875008 6.445460 5.385998 6.890909 6.472710 6.041420 8.262713 6.706465 5.711639 8.882958 3.650288 9.148516 10.229882 8.337349 10.458490 10.950862 1.091766 2.154969 2.648576 4.609056 7.527679 6.785921 7.033702 4.994916 6.091255 6.610264 8.926268 5.884701 7.275174 10.822010 8.295416 7.384304 9.103022 11.191092 12.004003 0.000000 2.404304 7.068995 2.482298 4.791711 4.050553 5.236017 5.084554 6.200337 6.080829 5.103271 7.537257 6.149032 5.866514 8.361521 2.704206 8.206028 9.649676 8.109172 9.515913 10.174944 1.091088 2.151227 3.248590 4.234778 7.044303 5.950594 6.532273 5.428038 6.284781 6.769860 7.840099 4.524797 6.103857 10.366155 8.194828 7.185926 8.957136 10.131037 11.217788 1.778420 0.000000 3.121942 7.132793 2.686070 5.215219 4.368830 4.768720 6.128515 5.884766 6.104909 4.881684 6.942762 7.250406 6.891284 7.479902 3.108278 7.711642 8.647529 7.121573 8.845754 9.271784 2.192345 1.085629 2.103014 5.636952 7.906175 6.995962 7.932619 6.349297 7.617538 7.534560 7.602015 4.089155 5.320287 9.219227 7.484720 6.075132 7.762134 9.540555 10.236672 3.094198 2.525922 0.000000 4.672760 8.785455 5.102362 7.086080 6.534693 7.077585 7.956073 7.885096 7.932547 7.084424 8.872932 9.263146 8.371670 9.134215 5.317926 9.795929 10.265142 8.470134 10.850157 11.067015 3.486267 2.109931 1.083887 7.477390 9.876090 9.176475 9.897910 7.587868 9.068198 8.986495 9.830321 6.472890 7.515630 10.643381 8.813222 7.376793 8.897137 11.624373 11.982336 3.729633 4.155944 2.449888 0.000000 4.056041 8.594349 5.237766 6.783800 6.453404 7.568533 7.350797 8.096125 7.839014 7.326591 9.280429 8.747999 7.561023 9.627395 5.205925 10.268073 10.884315 8.885274 11.447557 11.730771 2.757091 2.114804 1.086106 6.758887 9.437629 8.812768 9.222554 6.692180 8.097800 8.288930 10.227826 6.986600 8.189614 11.305713 9.009928 7.827784 9.420612 12.246444 12.715774 2.453124 3.572687 3.079209 1.848111 0.000000 C17H21N3O2S 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 0 0 0 0 0 0 0 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1504,.2076,.4174;1.3598,1.9875,1.2833;-2.2746,-1.2547,-1.6279;-.5473,1.2939,.1361;-.7699,.2732,-.8255;.4751,-1.5181,-1.8231;-1.004,2.6478,-.3303;1.3952,.0441,-.1559;.8311,1.1813,.5393;.4234,-.4652,-.9762;2.7816,-.4455,-.0612;-.035,3.2624,-1.3433;-1.266,3.5419,.8794;3.3591,-.7957,1.1787;-2.0141,-.3735,-.8309;3.5367,-.5831,-1.2364;4.6786,-1.2593,1.1893;2.5826,-.687,2.4661;4.8451,-1.0559,-1.205;5.4204,-1.3925,.0178;-4.6125,-.8172,-.0777;-4.5311,-2.2255,.419;-5.3553,-2.7433,1.3268;-1.9575,2.4588,-.8272;.9203,3.502,-.8724;.143,2.5768,-2.1763;-.4593,4.1846,-1.7487;-1.9714,3.063,1.5615;-1.6952,4.4894,.542;-.3416,3.7423,1.4195;3.0921,-.2919,-2.1823;-.3975,-1.8863,-2.1769;1.2566,-2.1467,-1.7139;5.1296,-1.5294,2.1387;2.4436,.3602,2.7452;1.5839,-1.1215,2.3617;3.0979,-1.2028,3.2786;5.4122,-1.147,-2.1245;6.4406,-1.7571,.0613;-5.4697,-.2873,.3421;-4.6667,-.7783,-1.1668;-3.7396,-2.8273,-.0169;-5.2632,-3.7731,1.6523;-6.1528,-2.1578,1.7748; 0.3843636 0.1464486 0.1286706 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= 654 652 652 653 654 MxSgAt= 44 MxSgA2= 44. 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 6.88D-07 NBFU= 637 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= 652 652 652 652 652 MxSgAt= 44 MxSgA2= 44. 1 -8.92880991e-01 -8.08260133e-01 -8.14230494e-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 37 38 39 40 41 42 43 44 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002417077 -0.008109469 0.009049823 -0.006549208 -0.012316572 0.008603377 0.003631057 0.013168848 -0.010044012 0.003391202 -0.005634847 0.007824041 0.002240269 0.002012798 -0.008386145 -0.001679973 0.007932328 -0.006117097 0.005168250 -0.005387641 -0.002925935 -0.003144496 -0.000536912 0.000591420 -0.002515887 0.007392759 -0.001277893 -0.003592774 -0.001466487 0.000688833 0.002245473 0.000003419 -0.000141524 -0.002394485 -0.001970857 -0.003634717 0.001254852 -0.003265242 0.003253603 0.000612144 -0.000247135 0.003238810 0.001424813 -0.002855549 0.002482802 0.001680099 -0.001100932 -0.005601906 -0.003132364 0.000939700 0.004161879 0.001071907 0.000455902 0.004254309 -0.002295619 0.000127754 -0.004974079 -0.005275313 0.001470411 0.000455343 0.005967996 0.001690764 -0.002137028 -0.001001057 0.002064110 -0.001921364 0.002535186 0.002003943 0.003552221 -0.000214738 0.000913023 -0.000286421 -0.001446942 0.000253870 0.001924825 -0.000071235 0.002030937 -0.000586612 0.001255062 -0.001498211 -0.000530855 0.000686781 0.001293833 0.001112295 0.001027092 -0.001700266 -0.001245512 -0.002537700 0.000996557 0.000261250 0.000866495 0.000080497 -0.000827086 0.003894138 0.000568105 -0.000050534 -0.002563831 0.001127122 -0.000009903 -0.000580973 0.000297290 0.001182580 0.001182202 -0.002619165 -0.000679987 0.001972059 0.000330613 -0.000642019 -0.001185346 0.001051073 0.001148541 -0.000791027 0.000040848 -0.001369407 -0.001535347 0.000549848 -0.000034287 0.000460428 -0.000764413 0.000909801 -0.001892677 0.000339097 -0.001339345 -0.001777947 -0.000079823 -0.001267150 -0.000197485 0.001885358 0.000875382 0.001391841 -0.001467287 0.000459683 0.013168848 0.003423197 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1373.68092002418 -1373.68092181621 -0.000001792026 -1373.68092179671 0.000000019500 -1373.68092184194 -0.000000045233 -1373.68092184314 -0.000000001196 -1373.68092184373 -0.000000000589 -1373.68092184379 -0.000000000064 -1373.68092184374 0.000000000052 -1373.68092184362 0.000000000121 -1373.68092184 9 1.368961321133e+03 -7.455279959371e+03 2.593954495500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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) PT130597.700S 2022-11-25T17:36:54.000 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 37 38 39 40 41 42 43 44 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.341859 -0.279300 -0.224627 0.547707 -0.061685 -0.426542 -0.185859 0.977294 -1.040215 -0.392849 0.234641 -0.405362 -0.519763 0.927359 -0.359210 -0.340642 -0.633769 -0.416968 -0.329413 -0.059115 -0.402083 0.086351 -0.447994 0.139414 0.178908 0.145527 0.149459 0.144491 0.136920 0.187861 0.122515 0.302204 0.268009 0.115986 0.200097 0.137180 0.134043 0.121540 0.122289 0.177799 0.215407 0.153235 0.136167 0.121136 -0.00000 -88.88166 -19.14272 -19.09059 -14.41491 -14.37551 -14.35656 -10.33351 -10.28660 -10.27366 -10.22282 -10.22180 -10.19210 -10.18989 -10.18480 -10.18012 -10.18011 -10.17717 -10.17498 -10.17434 -10.17196 -10.16358 -10.15668 -10.15589 -7.96771 -5.93129 -5.92734 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0.16285 0.16449 0.16657 0.16948 0.17148 0.17393 0.17750 0.17858 0.18266 0.18793 0.19132 0.19319 0.19400 0.19536 0.19961 0.20101 0.20357 0.20565 0.20657 0.20912 0.20964 0.21337 0.21738 0.21933 0.22308 0.22490 0.22718 0.22893 0.23222 0.23848 0.24097 0.24251 0.24676 0.24874 0.25076 0.25402 0.25443 0.25638 0.25917 0.26298 0.26596 0.27419 0.27517 0.27775 0.28318 0.28470 0.28960 0.29148 0.29509 0.29757 0.30403 0.30503 0.31270 0.31459 0.31918 0.32104 0.32511 0.32915 0.33262 0.33804 0.34151 0.34410 0.34494 0.34885 0.35498 0.36005 0.36305 0.36566 0.36789 0.37273 0.37789 0.37883 0.38424 0.38470 0.39188 0.39923 0.40084 0.40503 0.41707 0.42620 0.43330 0.43615 0.44860 0.45244 0.45507 0.46159 0.47210 0.47761 0.48632 0.48905 0.50542 0.51434 0.51730 0.51929 0.52386 0.52900 0.54195 0.54498 0.55383 0.55538 0.56036 0.56268 0.56573 0.56791 0.57411 0.57469 0.58249 0.58718 0.59612 0.60443 0.60686 0.61003 0.61619 0.62366 0.62878 0.63066 0.63946 0.64154 0.65193 0.66027 0.66803 0.67186 0.67735 0.68100 0.68253 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1.63938 1.64546 1.65232 1.65884 1.66534 1.67154 1.67651 1.68507 1.69335 1.69586 1.70161 1.70335 1.71724 1.72817 1.73378 1.74471 1.74733 1.76250 1.76374 1.76847 1.77759 1.78926 1.79118 1.79541 1.80548 1.80875 1.83015 1.83782 1.84587 1.84900 1.85552 1.86253 1.87090 1.87508 1.88580 1.90137 1.91703 1.92082 1.93152 1.93636 1.94053 1.95056 1.96102 1.96255 1.97633 1.97755 1.99042 1.99351 2.00474 2.01688 2.02406 2.04025 2.04844 2.05987 2.06939 2.08519 2.08746 2.10404 2.11972 2.12329 2.13145 2.14253 2.15076 2.15744 2.16874 2.17460 2.19845 2.21016 2.21192 2.21875 2.23899 2.24794 2.26765 2.27449 2.27899 2.31314 2.31842 2.32812 2.34860 2.36177 2.37406 2.39044 2.40592 2.42025 2.43041 2.44550 2.46349 2.47703 2.48228 2.48939 2.50067 2.51340 2.51699 2.53165 2.53845 2.54218 2.55184 2.56213 2.57596 2.57896 2.58874 2.60559 2.61518 2.62715 2.63048 2.63426 2.65169 2.65758 2.66552 2.68258 2.68977 2.69448 2.70169 2.70223 2.71681 2.72139 2.72987 2.73842 2.74604 2.74890 2.75094 2.75718 2.76653 2.77728 2.77935 2.79274 2.79938 2.81679 2.82128 2.82975 2.83323 2.83954 2.86336 2.86791 2.88156 2.89527 2.89823 2.91088 2.92629 2.93375 2.93848 2.94889 2.95547 2.96173 2.97382 2.98246 2.99026 2.99539 3.01913 3.03925 3.05273 3.07299 3.09282 3.11416 3.11669 3.13680 3.15201 3.18588 3.20893 3.22273 3.23560 3.27281 3.29709 3.31679 3.32025 3.34394 3.37930 3.39224 3.41093 3.42116 3.44149 3.49823 3.52174 3.53300 3.54096 3.54862 3.56856 3.58370 3.60481 3.64829 3.67411 3.70939 3.77931 3.79530 3.80235 3.81319 3.82268 3.84966 3.86034 3.88831 3.90069 3.93509 3.95622 3.96597 4.01748 4.04264 4.06224 4.06880 4.13177 4.18186 4.19501 4.26028 4.30207 4.33656 4.35980 4.44310 4.77277 4.77967 4.85530 4.96693 5.02851 5.07707 5.16428 5.27164 5.27301 5.35403 5.74266 5.83880 7.97799 17.33119 17.49016 17.54436 23.61236 23.73281 23.76687 23.80267 23.83060 23.86792 23.92950 23.95973 23.96802 23.98739 23.99636 24.02151 24.05494 24.10058 24.14435 24.19220 24.25834 35.49829 35.52407 35.68519 49.96203 50.08608 189.15591 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 37 38 39 40 41 42 43 44 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289572 -0.278611 -0.226296 0.513905 -0.008249 -0.414618 -0.184095 1.022007 -1.111832 -0.408358 0.256607 -0.409476 -0.508254 0.906397 -0.318175 -0.389828 -0.616953 -0.434398 -0.308007 -0.077015 -0.351699 0.080166 -0.450724 0.139781 0.179978 0.147115 0.149752 0.143547 0.136803 0.190105 0.126830 0.298580 0.266549 0.116926 0.202995 0.140476 0.134298 0.123040 0.123678 0.176598 0.216551 0.154749 0.137321 0.122266 -0.00000 -9.40437844e-01 -8.26573983e-01 -7.17542220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3904 -2.1009 -1.8238 3.6680 -134.4547 -143.0064 -145.8637 -9.2738 -5.7997 -5.1609 6.6536 -1.8982 -4.7554 -9.2738 -5.7997 -5.1609 -54.4156 2.7906 -4.7439 -25.1300 -22.7636 16.7197 10.4733 -9.8947 -14.5688 5.8721 -7845.5635 -2593.3087 -1333.4199 -158.6755 -119.4337 27.0913 -11.0297 16.0950 17.8738 -1892.9471 -1553.2739 -661.7579 -72.5708 -36.9781 -29.5709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1373.6809218 4.742E-9 9.41E-6 5.1985625,-2.5971251,-2.6014374,-7.0495183,4.0080944,3.7822923 C01 [X(C17H21N3O2S1)] 0.9313394 0.9171035 -0.6115904 -0.000014218 0.000003715 0.000003439 0.000000324 0.000010800 -0.000006000 -0.000005067 -0.000034230 0.000031553 -0.000029925 -0.000015742 0.000006821 0.000031794 0.000028470 -0.000020987 -0.000004405 -0.000014528 -0.000010661 -0.000009187 -0.000014780 0.000000154 -0.000012076 0.000001497 0.000000921 0.000016700 -0.000011495 0.000021178 -0.000002171 0.000010862 0.000005402 0.000004727 -0.000002687 0.000012361 0.000002970 0.000014203 0.000006835 0.000001691 0.000008202 -0.000004184 0.000014407 0.000000078 -0.000013191 0.000003349 0.000018751 -0.000025235 -0.000001861 0.000004607 -0.000001342 -0.000006212 -0.000001664 0.000002253 -0.000004303 -0.000008977 0.000002197 0.000001090 -0.000005426 -0.000010711 -0.000012355 0.000006755 0.000005939 0.000006644 0.000003391 -0.000005857 -0.000009977 -0.000016741 -0.000010314 0.000009108 0.000012356 0.000005432 0.000006346 0.000002637 -0.000000981 0.000002324 -0.000003076 -0.000001496 0.000000586 -0.000004798 -0.000001036 0.000000125 -0.000003105 -0.000000387 0.000003111 -0.000001692 -0.000001537 -0.000000529 -0.000004750 0.000006576 0.000000888 -0.000003828 -0.000000449 -0.000002429 -0.000002920 -0.000005196 0.000001360 0.000003658 0.000000786 0.000002096 0.000009610 -0.000000287 -0.000003755 -0.000000263 0.000002301 -0.000000128 0.000005260 0.000004607 0.000002902 -0.000001041 -0.000000273 0.000003031 0.000004617 0.000001065 0.000002352 0.000002697 -0.000003544 -0.000001029 0.000000138 0.000002266 -0.000001606 -0.000001084 -0.000000437 0.000005399 -0.000001085 -0.000000870 -0.000003026 0.000001466 0.000002546 0.000000953 0.000000126 0.000001700 -0.000000013 0.000000017 -0.000001355 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1589,-.1273,.6099;-1.2965,-2.1611,1.1322;2.3066,1.4409,-1.3657;.6248,-1.3028,.1289;.8414,-.2059,-.7462;-.4411,1.5974,-1.6721;1.1648,-2.5978,-.4103;-1.3595,-.1211,-.1656;-.7739,-1.2803,.4732;-.3775,.4888,-.9006;-2.7703,.2992,-.1023;.2714,-3.1785,-1.5092;1.4147,-3.5657,.744;-3.4179,.5323,1.1306;2.0529,.4932,-.6466;-3.4784,.4891,-1.2992;-4.7568,.9357,1.1114;-2.6948,.3638,2.4425;-4.8076,.9008,-1.2965;-5.4516,1.1217,-.0816;4.5916,.9938,.2587;4.4223,2.3572,.8498;5.1803,2.8428,1.8301;2.1293,-2.3315,-.8466;-.6914,-3.4934,-1.1023;.0983,-2.4423,-2.2989;.7561,-4.0491,-1.9584;2.066,-3.1074,1.4911;1.9025,-4.4663,.361;.4778,-3.8451,1.2241;-2.9792,.2876,-2.2412;.428,2.0283,-1.957;-1.2554,2.1816,-1.5557;-5.2616,1.1157,2.0551;-2.5191,-.6939,2.6528;-1.7139,.848,2.4167;-3.2691,.7959,3.2642;-5.3372,1.034,-2.233;-6.4888,1.4372,-.0608;5.4535,.4726,.6801;4.6957,1.037,-.8265;3.6234,2.9541,.4206;5.0256,3.841,2.2232;5.9839,2.2614,2.2727; Gaussian 16 GINC-DEPAZ03 APULGAR Optimization fenpyrazamine CONF6 gas EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 0 0 0 0 0 0 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1589,-.1273,.6099;-1.2965,-2.1611,1.1322;2.3066,1.4409,-1.3657;.6248,-1.3028,.1289;.8414,-.2059,-.7462;-.4411,1.5974,-1.6721;1.1648,-2.5978,-.4103;-1.3595,-.1211,-.1656;-.7739,-1.2803,.4732;-.3775,.4888,-.9006;-2.7703,.2992,-.1023;.2714,-3.1785,-1.5092;1.4147,-3.5657,.744;-3.4179,.5323,1.1306;2.0529,.4932,-.6466;-3.4784,.4891,-1.2992;-4.7568,.9357,1.1114;-2.6948,.3639,2.4425;-4.8076,.9008,-1.2965;-5.4516,1.1217,-.0816;4.5916,.9938,.2587;4.4223,2.3572,.8498;5.1803,2.8428,1.8301;2.1293,-2.3315,-.8466;-.6914,-3.4934,-1.1023;.0983,-2.4423,-2.2989;.7561,-4.0491,-1.9584;2.066,-3.1074,1.4911;1.9025,-4.4663,.361;.4778,-3.8451,1.2241;-2.9792,.2876,-2.2412;.428,2.0283,-1.957;-1.2554,2.1816,-1.5557;-5.2616,1.1157,2.0551;-2.5191,-.6939,2.6528;-1.7139,.848,2.4167;-3.2691,.7959,3.2642;-5.3372,1.034,-2.233;-6.4888,1.4372,-.0608;5.4535,.4726,.6801;4.6957,1.037,-.8265;3.6234,2.9541,.4206;5.0256,3.841,2.2232;5.9839,2.2614,2.2727; Optimization fenpyrazamine CONF6 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 37 38 39 40 41 42 43 44 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/gas/CONF6/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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 15 21 9 15 5 7 9 10 15 10 32 33 12 13 24 9 10 11 14 16 25 26 27 28 29 30 17 18 19 31 20 34 35 36 37 20 38 39 22 40 41 23 42 43 44 1.7853 1.8528 1.2178 1.2164 1.4199 1.5031 1.4406 1.4114 1.4023 1.3522 1.011 1.0089 1.5307 1.5269 1.0917 1.4473 1.3699 1.4734 1.4119 1.4036 1.0917 1.0934 1.093 1.092 1.0935 1.0892 1.3985 1.5074 1.3915 1.085 1.393 1.0852 1.0927 1.0941 1.0917 1.3926 1.0842 1.0843 1.4957 1.0918 1.0911 1.3309 1.0856 1.0839 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 5 5 7 4 4 10 10 10 32 4 4 4 12 12 13 9 9 10 2 2 4 5 5 6 8 8 14 7 7 7 25 25 26 7 7 7 28 28 29 11 11 17 1 1 3 11 11 19 14 14 20 14 14 14 35 35 36 16 16 20 17 17 19 1 1 1 22 22 40 21 21 23 22 22 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 7 9 9 10 15 15 32 33 33 12 13 24 13 24 24 10 11 11 4 8 8 6 8 8 14 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 3 5 5 19 31 31 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 22 40 41 40 41 41 23 42 42 43 44 44 97.7799 112.9349 106.4616 116.6156 108.4143 118.2444 120.5617 118.0186 116.5512 118.651 112.0057 109.496 104.5159 113.4402 108.738 108.1901 107.6565 126.6492 125.625 122.3188 130.1262 107.4497 120.4368 109.956 129.5989 121.584 119.0117 119.3982 110.8915 110.826 109.7837 108.8908 108.3292 108.0375 110.4197 109.2885 110.7945 108.6133 108.6092 109.0725 118.3445 121.4286 120.2257 123.8952 114.3264 121.7784 121.3481 118.894 119.7436 121.8516 118.7649 119.3815 110.6585 111.1048 111.0081 106.7834 108.8325 108.3166 119.3632 120.0851 120.5465 119.6906 119.9661 120.3433 112.8996 104.3825 106.634 111.8402 111.578 109.1199 124.0007 115.3579 120.641 121.4589 121.7541 116.7868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 15 15 15 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 15 15 4 4 10 10 32 32 33 33 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 14 14 11 11 18 18 11 11 11 17 17 17 11 11 31 31 14 14 34 34 16 16 38 38 1 1 40 40 41 41 21 21 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 15 15 21 21 21 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 3 5 22 40 41 10 15 10 15 12 13 24 12 13 24 2 8 2 8 6 8 6 8 1 3 1 3 5 8 5 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 5 6 5 6 14 16 14 16 17 18 17 18 19 31 19 31 20 34 20 34 35 36 37 35 36 37 20 38 20 38 19 39 19 39 17 39 17 39 23 42 23 42 23 42 43 44 43 44 -4.1728 175.8957 79.8053 -158.5109 -43.0736 130.8869 -87.1899 1.6683 143.5915 -76.0134 157.2435 41.5382 47.7802 -78.963 165.3317 174.1504 -2.4667 47.096 -129.521 178.8609 -0.1923 37.9803 -141.0729 -0.212 179.855 136.9803 -42.9528 -13.6077 165.2373 -164.4248 14.4202 -67.2003 53.8615 173.129 57.3806 178.4424 -62.2901 177.8029 -61.1353 58.1322 -54.8094 -174.2239 65.5626 179.2643 59.8497 -60.3637 58.5324 -60.8822 178.9044 -173.873 2.3876 3.2196 179.4802 -1.3685 179.6909 -178.4989 2.5606 56.205 -124.6948 -127.2038 51.8964 179.6793 0.0854 0.5825 -179.0115 -179.2314 2.1474 -0.1112 -178.7324 -0.5955 179.9317 179.0035 -0.4693 -71.7904 46.6543 167.2561 108.6232 -132.9321 -12.3303 -0.3702 -179.5433 178.2395 -0.9337 0.1209 -179.8648 179.5906 -0.3951 0.366 -179.6484 179.5352 -0.4791 113.454 -66.7912 -3.9196 175.8352 -126.4652 53.2896 179.5449 -0.279 -0.1975 179.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00245 0.00309 0.00330 0.00596 0.00719 0.00799 0.00896 0.01005 0.01042 0.01220 0.01439 0.01693 0.01774 0.01819 0.01954 0.02125 0.02195 0.02286 0.02395 0.02438 0.02526 0.02616 0.02673 0.02811 0.02874 0.03018 0.03089 0.03986 0.04091 0.04508 0.04548 0.04578 0.04681 0.04710 0.05000 0.05299 0.05617 0.05634 0.05969 0.05991 0.06818 0.08950 0.10486 0.11034 0.11066 0.11552 0.11875 0.12181 0.12185 0.12242 0.12315 0.12590 0.12611 0.13048 0.13315 0.13582 0.14220 0.14693 0.14905 0.15313 0.15352 0.15705 0.16182 0.16390 0.16705 0.17347 0.17585 0.18411 0.18854 0.19059 0.19199 0.19334 0.19369 0.19769 0.20431 0.20702 0.23079 0.24039 0.24921 0.25837 0.27098 0.28021 0.28961 0.30294 0.30683 0.31355 0.32145 0.33030 0.33061 0.33204 0.33353 0.33447 0.33565 0.33570 0.33767 0.34034 0.34239 0.34272 0.34308 0.34750 0.34830 0.35272 0.35322 0.35436 0.35457 0.35627 0.35792 0.35809 0.36297 0.36932 0.41288 0.41730 0.43979 0.44784 0.44862 0.45997 0.46809 0.47369 0.49316 0.51144 0.51714 0.54054 0.62403 0.78805 0.79466 Angle between quadratic step and forces= 76.58 degrees. 1 2 0.00061831 0.00000029 0.00000025 0.00000002 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 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.37365 3.50127 2.30127 2.29868 2.68313 2.84042 2.72237 2.66718 2.64990 2.55520 1.91059 1.90655 2.89252 2.88546 2.06296 2.73508 2.58871 2.78430 2.66818 2.65243 2.06308 2.06627 2.06554 2.06353 2.06647 2.05832 2.64286 2.84862 2.62964 2.05035 2.63242 2.05079 2.06486 2.06760 2.06293 2.63169 2.04876 2.04905 2.82638 2.06314 2.06186 2.51504 2.05154 2.04825 2.05244 1.70658 1.97109 1.85811 2.03533 1.89219 2.06375 2.10420 2.05981 2.03420 2.07085 1.95487 1.91107 1.82415 1.97991 1.89784 1.88827 1.87896 2.21044 2.19257 2.13487 2.27113 1.87535 2.10202 1.91909 2.26193 2.12204 2.07715 2.08389 1.93542 1.93428 1.91609 1.90050 1.89070 1.88561 1.92719 1.90744 1.93373 1.89566 1.89559 1.90367 2.06550 2.11933 2.09833 2.16238 1.99537 2.12543 2.11792 2.07509 2.08992 2.12671 2.07284 2.08360 1.93136 1.93915 1.93746 1.86372 1.89948 1.89048 2.08328 2.09588 2.10393 2.08900 2.09380 2.10039 1.97047 1.82182 1.86111 1.95198 1.94740 1.90450 2.16422 2.01338 2.10558 2.11986 2.12501 2.03831 -0.07283 3.06996 1.39286 -2.76654 -0.75178 2.28441 -1.52175 0.02912 2.50614 -1.32668 2.74442 0.72498 0.83392 -1.37816 2.88558 3.03950 -0.04305 0.82198 -2.26057 3.12171 -0.00336 0.66288 -2.46219 -0.00370 3.13906 2.39076 -0.74967 -0.23750 2.88393 -2.86975 0.25168 -1.17287 0.94006 3.02167 1.00148 3.11441 -1.08717 3.10325 -1.06701 1.01460 -0.95660 -3.04078 1.14428 3.12875 1.04458 -1.05355 1.02158 -1.06259 3.12247 -3.03466 0.04167 0.05619 3.13252 -0.02388 3.13620 -3.11539 0.04469 0.98096 -2.17633 -2.22013 0.90576 3.13600 0.00149 0.01017 -3.12434 -3.12818 0.03748 -0.00194 -3.11947 -0.01039 3.14040 3.12420 -0.00819 -1.25298 0.81427 2.91917 1.89583 -2.32010 -0.21520 -0.00646 -3.13362 3.11087 -0.01630 0.00211 -3.13923 3.13445 -0.00690 0.00639 -3.13546 3.13348 -0.00836 1.98015 -1.16573 -0.06841 3.06890 -2.20723 0.93008 3.13365 -0.00487 -0.00345 3.14122 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 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-0.00003 -0.00009 -0.00010 -0.00016 0.00004 0.00004 0.00002 0.00001 0.00003 0.00003 0.00008 0.00009 0.00102 0.00093 0.00101 0.00092 0.00103 0.00094 -0.00004 -0.00007 0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00007 0.00007 -0.00001 -0.00015 0.00009 0.00003 0.00006 0.00002 0.00003 -0.00004 -0.00001 0.00003 0.00010 -0.00001 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00008 0.00022 -0.00007 -0.00015 -0.00010 -0.00016 -0.00007 -0.00028 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00010 0.00010 0.00006 -0.00006 -0.00001 -0.00009 0.00001 0.00008 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00004 -0.00002 -0.00000 0.00006 0.00001 -0.00004 0.00003 -0.00006 0.00001 0.00006 -0.00007 -0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00000 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0.00093 0.00101 0.00092 0.00103 0.00094 -0.00004 -0.00007 0.00005 0.00003 3.37363 3.50130 2.30126 2.29861 2.68321 2.84041 2.72222 2.66727 2.64992 2.55526 1.91061 1.90657 2.89248 2.88545 2.06298 2.73518 2.58870 2.78428 2.66816 2.65247 2.06307 2.06626 2.06556 2.06353 2.06648 2.05833 2.64291 2.84865 2.62964 2.05036 2.63241 2.05080 2.06485 2.06759 2.06293 2.63174 2.04877 2.04905 2.82637 2.06314 2.06186 2.51507 2.05155 2.04825 2.05244 1.70655 1.97112 1.85818 2.03554 1.89211 2.06360 2.10410 2.05965 2.03414 2.07057 1.95486 1.91108 1.82411 1.97994 1.89784 1.88826 1.87895 2.21035 2.19267 2.13493 2.27107 1.87534 2.10193 1.91911 2.26201 2.12203 2.07718 2.08387 1.93543 1.93432 1.91608 1.90052 1.89066 1.88559 1.92719 1.90750 1.93374 1.89562 1.89562 1.90361 2.06551 2.11939 2.09826 2.16238 1.99536 2.12544 2.11794 2.07512 2.08988 2.12673 2.07284 2.08358 1.93139 1.93917 1.93745 1.86366 1.89950 1.89046 2.08328 2.09585 2.10396 2.08897 2.09380 2.10042 1.97042 1.82185 1.86114 1.95199 1.94741 1.90448 2.16424 2.01340 2.10555 2.11988 2.12499 2.03831 -0.07306 3.06981 1.39291 -2.76649 -0.75173 2.28474 -1.52188 0.02908 2.50564 -1.32683 2.74422 0.72481 0.83410 -1.37804 2.88574 3.03943 -0.04306 0.82163 -2.26085 3.12196 -0.00328 0.66363 -2.46161 -0.00381 3.13903 2.39014 -0.75020 -0.23806 2.88358 -2.86924 0.25241 -1.17283 0.94015 3.02175 1.00155 3.11453 -1.08705 3.10333 -1.06688 1.01473 -0.95679 -3.04095 1.14415 3.12854 1.04438 -1.05371 1.02135 -1.06281 3.12229 -3.03454 0.04172 0.05624 3.13250 -0.02396 3.13593 -3.11539 0.04450 0.98063 -2.17659 -2.22055 0.90541 3.13617 0.00160 0.01026 -3.12431 -3.12829 0.03744 -0.00197 -3.11943 -0.01050 3.14032 3.12416 -0.00820 -1.25454 0.81267 2.91756 1.89420 -2.32177 -0.21688 -0.00649 -3.13371 3.11077 -0.01645 0.00215 -3.13920 3.13446 -0.00689 0.00641 -3.13542 3.13356 -0.00827 1.98117 -1.16479 -0.06739 3.06983 -2.20620 0.93102 3.13361 -0.00494 -0.00340 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.003255 0.000618 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.180067e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 663 A 640 A 640 1010 663 88 88 2118.7334792570 44 44 44 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 -0.0502583627 0.000000 4.925406 0.000000 2.662497 5.674141 0.000000 2.834641 2.331141 3.548334 0.000000 2.686254 3.452740 2.289671 1.419854 0.000000 4.598060 4.766701 2.769141 3.576440 2.398748 0.000000 3.334759 2.937269 4.304391 1.503084 2.436913 4.665895 0.000000 4.584528 2.418597 4.161818 2.328231 2.277820 2.462975 3.544866 0.000000 4.100673 1.217780 4.502939 1.440615 2.291422 3.604754 2.504958 1.447341 0.000000 3.894509 3.463842 2.885685 2.296550 1.411413 1.352152 3.485079 1.369887 2.274671 0.000000 5.987049 3.122312 5.354866 3.761152 3.703256 3.094302 4.896126 1.473386 2.609883 2.529579 0.000000 4.705071 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0.3843636 0.1464486 0.1286706 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 6.88D-07 NBFU= 637 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= 654 653 653 654 654 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.68092184358 -1373.68092184 1 1.368961320988e+03 -7.455279958317e+03 2.593954494591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13645 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= 770000000 NMat= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.28% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.83D-14 1.00D-09 XBig12= 3.30D+02 7.50D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.83D-14 1.00D-09 XBig12= 6.13D+01 1.15D+00. 132 vectors produced by pass 2 Test12= 4.83D-14 1.00D-09 XBig12= 6.82D-01 6.62D-02. 132 vectors produced by pass 3 Test12= 4.83D-14 1.00D-09 XBig12= 2.49D-03 4.24D-03. 132 vectors produced by pass 4 Test12= 4.83D-14 1.00D-09 XBig12= 6.89D-06 1.65D-04. 119 vectors produced by pass 5 Test12= 4.83D-14 1.00D-09 XBig12= 1.16D-08 7.93D-06. 43 vectors produced by pass 6 Test12= 4.83D-14 1.00D-09 XBig12= 1.58D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 4.83D-14 1.00D-09 XBig12= 2.07D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 825 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.123 -0.784 226.883 -10.217 6.931 225.140 441.341 2.630 342.764 -2.416 40.190 396.621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111861.500S 2022-11-25T19:10:10.000 -88.88166 -19.14272 -19.09059 -14.41491 -14.37551 -14.35656 -10.33351 -10.28660 -10.27366 -10.22282 -10.22180 -10.19210 -10.18989 -10.18480 -10.18012 -10.18011 -10.17717 -10.17498 -10.17434 -10.17196 -10.16358 -10.15668 -10.15589 -7.96771 -5.93129 -5.92734 -5.92223 -1.10589 -1.06447 -1.02420 -0.95926 -0.86816 -0.86615 -0.83900 -0.82018 -0.77919 -0.77200 -0.76888 -0.74526 -0.69684 -0.69322 -0.68279 -0.64612 -0.63572 -0.60666 -0.60576 -0.58449 -0.58283 -0.57587 -0.53830 -0.51805 -0.51089 -0.50698 -0.50093 -0.49212 -0.47514 -0.47041 -0.46376 -0.45592 -0.45352 -0.44904 -0.43167 -0.42846 -0.42306 -0.41196 -0.40981 -0.40727 -0.40043 -0.39227 -0.38745 -0.38428 -0.38239 -0.37499 -0.37277 -0.36190 -0.35523 -0.35222 -0.34676 -0.34458 -0.33586 -0.30797 -0.28463 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1.06418 1.07867 1.08966 1.09443 1.10063 1.10618 1.11798 1.12619 1.13456 1.14875 1.15354 1.16950 1.17489 1.18785 1.20659 1.21148 1.22636 1.23080 1.24059 1.26965 1.27498 1.29902 1.30566 1.32088 1.33437 1.33531 1.34176 1.35578 1.37355 1.38727 1.40179 1.40960 1.41398 1.43113 1.43902 1.45637 1.46905 1.47450 1.47918 1.48273 1.49420 1.49847 1.50547 1.51236 1.51988 1.53121 1.53863 1.54414 1.54956 1.55359 1.55947 1.57050 1.57733 1.58095 1.59082 1.59731 1.59997 1.60573 1.61042 1.61743 1.62993 1.63456 1.63938 1.64546 1.65232 1.65884 1.66534 1.67154 1.67651 1.68507 1.69335 1.69586 1.70161 1.70335 1.71724 1.72817 1.73378 1.74471 1.74733 1.76250 1.76374 1.76847 1.77759 1.78926 1.79118 1.79541 1.80548 1.80875 1.83015 1.83782 1.84587 1.84900 1.85552 1.86253 1.87090 1.87508 1.88580 1.90137 1.91703 1.92082 1.93152 1.93636 1.94053 1.95056 1.96102 1.96255 1.97633 1.97755 1.99042 1.99351 2.00474 2.01688 2.02406 2.04025 2.04844 2.05987 2.06939 2.08519 2.08746 2.10404 2.11972 2.12329 2.13145 2.14253 2.15076 2.15744 2.16874 2.17460 2.19845 2.21016 2.21192 2.21875 2.23899 2.24794 2.26765 2.27449 2.27899 2.31314 2.31842 2.32812 2.34860 2.36177 2.37406 2.39044 2.40592 2.42025 2.43041 2.44550 2.46349 2.47703 2.48228 2.48939 2.50067 2.51340 2.51699 2.53165 2.53845 2.54218 2.55184 2.56213 2.57596 2.57896 2.58874 2.60559 2.61518 2.62715 2.63048 2.63426 2.65169 2.65758 2.66552 2.68258 2.68977 2.69448 2.70169 2.70223 2.71681 2.72139 2.72987 2.73842 2.74604 2.74890 2.75094 2.75718 2.76653 2.77728 2.77935 2.79274 2.79938 2.81679 2.82128 2.82975 2.83323 2.83954 2.86336 2.86791 2.88156 2.89527 2.89823 2.91088 2.92629 2.93375 2.93848 2.94889 2.95547 2.96173 2.97382 2.98246 2.99026 2.99539 3.01913 3.03925 3.05273 3.07299 3.09282 3.11416 3.11669 3.13680 3.15201 3.18588 3.20893 3.22273 3.23560 3.27281 3.29709 3.31679 3.32025 3.34394 3.37930 3.39224 3.41093 3.42116 3.44149 3.49823 3.52174 3.53300 3.54096 3.54862 3.56856 3.58370 3.60481 3.64829 3.67411 3.70939 3.77931 3.79530 3.80235 3.81319 3.82268 3.84966 3.86034 3.88831 3.90069 3.93509 3.95622 3.96597 4.01748 4.04264 4.06224 4.06880 4.13177 4.18186 4.19501 4.26028 4.30207 4.33656 4.35980 4.44310 4.77277 4.77967 4.85530 4.96693 5.02851 5.07707 5.16428 5.27164 5.27301 5.35403 5.74266 5.83880 7.97799 17.33119 17.49016 17.54436 23.61236 23.73281 23.76687 23.80267 23.83060 23.86792 23.92950 23.95973 23.96802 23.98739 23.99636 24.02151 24.05494 24.10058 24.14435 24.19220 24.25834 35.49829 35.52407 35.68519 49.96203 50.08608 189.15591 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 37 38 39 40 41 42 43 44 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289572 -0.278611 -0.226296 0.513905 -0.008249 -0.414618 -0.184095 1.022006 -1.111832 -0.408358 0.256607 -0.409476 -0.508254 0.906396 -0.318175 -0.389828 -0.616953 -0.434398 -0.308007 -0.077014 -0.351699 0.080166 -0.450724 0.139781 0.179978 0.147115 0.149752 0.143547 0.136803 0.190105 0.126830 0.298580 0.266549 0.116926 0.202995 0.140476 0.134298 0.123040 0.123678 0.176598 0.216551 0.154749 0.137321 0.122266 -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 21 22 23 S O O N N N C C C C C C C C C C C C C C C C C 0.289572 -0.278611 -0.226296 0.513905 -0.008249 0.150510 -0.044313 1.022006 -1.111832 -0.408358 0.256607 0.067368 -0.037799 0.906396 -0.318175 -0.262998 -0.500027 0.043371 -0.184966 0.046663 0.041450 0.234914 -0.191137 -0.00000 -9.40437390e-01 -8.26574174e-01 -7.17542670e-01 3.36123142e+02 -7.83513796e-01 2.26883460e+02 -1.02170331e+01 6.93053147e+00 2.25140308e+02 -2.8479 -1.3673 -0.0009 -0.0006 0.0008 2.3678 21.8148 37.7605 49.4091 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8105 37.7591 49.4086 52.8428 64.6335 77.2583 82.1736 96.4511 103.1342 129.4816 148.7487 154.5809 169.4493 185.1156 200.4939 221.8715 238.4877 263.9548 275.1287 278.2407 300.0218 303.8439 330.7115 350.0281 372.7006 410.7235 430.8837 439.8968 450.7320 460.2208 468.2896 488.2339 513.6170 522.8053 539.0625 560.3813 576.5133 597.3961 632.1341 638.9175 651.6963 689.4235 701.2177 732.9875 743.1338 760.2427 790.1904 810.0821 822.4524 857.2436 882.7240 883.6379 920.2329 943.9709 948.2615 955.0143 958.8492 963.1275 967.2782 997.2667 1013.6023 1018.3856 1036.6438 1064.1623 1073.0072 1110.1286 1118.2776 1151.0551 1154.3787 1165.0771 1175.5432 1194.2253 1211.3908 1217.8518 1224.4464 1238.6018 1251.7136 1270.6363 1309.0641 1320.0553 1323.7834 1341.6593 1355.2110 1406.3262 1411.6037 1418.9827 1428.5336 1439.3301 1446.4496 1467.9046 1477.8676 1483.6732 1483.9663 1497.3974 1502.3966 1503.9745 1519.1848 1523.0353 1603.5299 1609.5318 1640.3615 1672.0144 1696.5592 1705.5682 1758.5173 3026.9591 3029.0541 3036.7900 3059.6782 3065.3143 3084.3891 3093.0241 3101.2312 3105.0808 3112.3444 3114.6887 3125.0685 3137.6417 3153.0185 3159.1598 3162.9974 3171.3286 3185.3400 3213.4442 3543.4909 3671.0046 4.8981 4.1010 3.6653 5.1252 4.9518 4.9412 3.0620 3.1804 5.0235 3.9915 2.9154 3.8445 3.5552 1.4882 4.1882 3.0936 1.1003 1.3153 2.2783 4.2609 3.8178 3.1816 3.2324 3.7168 3.5999 3.4091 5.3999 2.4569 1.9293 3.3240 2.0097 2.9009 3.5159 1.3502 3.4170 5.4421 6.2501 2.3669 5.7404 6.5357 6.7441 5.2859 8.5996 2.4203 2.4282 1.8732 3.7442 5.5729 4.5156 4.1043 1.3967 1.4731 3.8716 2.0900 1.3040 1.3560 1.7091 1.3306 2.3723 1.2997 1.8750 2.6787 1.1205 1.5314 2.2425 2.3454 1.5224 2.2856 1.8670 4.9164 2.3818 1.1216 2.1234 3.8288 2.7995 1.3136 5.3245 1.2381 1.8703 3.9387 1.2580 3.2494 1.3654 1.2697 1.2420 1.2358 1.2503 1.1411 2.5830 1.1656 2.1567 1.0582 1.0422 1.0466 1.2226 1.1404 1.0605 2.0417 2.4740 2.7970 5.4968 3.5152 4.5179 8.1636 11.6055 1.0369 1.0352 1.0383 1.0578 1.0855 1.0981 1.1017 1.1008 1.1027 1.1021 1.1064 1.0606 1.1004 1.0860 1.0886 1.0922 1.0924 1.0977 1.1146 1.0467 1.1033 0.0014 0.0034 0.0053 0.0084 0.0122 0.0174 0.0122 0.0174 0.0315 0.0394 0.0380 0.0541 0.0601 0.0300 0.0992 0.0897 0.0369 0.0540 0.1016 0.1944 0.2025 0.1731 0.2083 0.2683 0.2946 0.3388 0.5907 0.2801 0.2309 0.4148 0.2597 0.4074 0.5465 0.2174 0.5850 1.0069 1.2239 0.4977 1.3515 1.5719 1.6876 1.4803 2.4913 0.7662 0.7901 0.6379 1.3774 2.1547 1.7996 1.7770 0.6412 0.6777 1.9317 1.0973 0.6908 0.7287 0.9258 0.7272 1.3077 0.7616 1.1350 1.6368 0.7094 1.0218 1.5212 1.7030 1.1217 1.7842 1.4659 3.9320 1.9392 0.9424 1.8359 3.3458 2.4729 1.1874 4.9151 1.1778 1.8883 4.0438 1.2989 3.4462 1.4775 1.4796 1.4581 1.4661 1.5033 1.3928 3.1841 1.4798 2.7753 1.3724 1.3522 1.3827 1.6259 1.5198 1.4420 2.7904 3.7480 4.2691 8.7144 5.7900 7.6618 13.9917 21.1451 5.5975 5.5959 5.6416 5.8344 6.0094 6.1552 6.2099 6.2379 6.2643 6.2900 6.3242 6.1024 6.3828 6.3609 6.4015 6.4379 6.4734 6.5622 6.7813 7.7437 8.7602 0.1493 0.9061 0.5459 0.0486 0.8219 1.6283 0.7804 0.1139 2.7668 1.2533 2.0287 0.5088 0.6938 0.5307 1.8037 3.6792 0.3248 3.6457 5.7108 4.1705 8.2853 6.3923 3.4640 7.3286 6.5545 1.4189 0.3505 36.8059 65.0247 10.2529 41.7187 52.1227 5.0862 36.5640 1.1071 4.3503 3.9478 8.6103 17.5371 18.0468 59.1329 1.7322 13.4256 26.4802 25.7115 39.5987 37.0427 17.0359 6.9516 19.5464 0.4701 1.3205 7.4498 1.8839 0.3808 49.7239 24.9978 2.6408 46.9202 0.0087 110.0720 57.7475 12.3728 4.7572 2.9125 32.3420 13.2595 60.5035 3.4095 2.6252 229.6603 0.1968 34.7360 45.4449 18.2188 2.7324 235.8648 7.6540 5.4693 31.4676 5.4909 197.6694 4.1611 16.7349 17.3255 4.9447 31.7412 14.2649 108.2857 12.2032 13.0251 21.4579 0.4517 7.3191 47.0629 3.9703 10.0790 23.5453 69.2475 80.1706 7.4442 446.9447 24.4761 480.2516 175.3595 20.0184 18.2948 27.2457 9.3715 8.4925 16.0563 24.2263 31.0104 14.2765 12.0573 0.6155 8.7916 7.4164 6.8861 3.3766 1.2545 22.7536 23.5919 10.8134 104.3573 126.0403 0.04 0.01 0.01 -0.01 0.02 -0.03 -0.01 0.07 -0.06 -0.01 0.05 -0.06 -0.01 0.07 -0.08 -0.01 0.07 -0.08 -0.01 0.06 -0.03 -0.02 0.03 -0.04 -0.01 0.03 -0.04 -0.01 0.06 -0.07 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0.03 0.02 0.02 -0.01 0.07 -0.04 -0.00 0.06 0.00 0.02 0.02 -0.07 -0.21 -0.02 -0.04 -0.01 0.06 -0.04 -0.03 0.07 0.04 0.09 0.01 0.16 0.24 -0.03 0.07 0.26 0.11 0.10 0.25 0.05 -0.11 -0.30 -0.04 -0.05 -0.15 -0.02 0.01 -0.03 0.09 -0.04 0.13 0.02 0.01 0.02 -0.21 0.03 -0.17 -0.30 0.02 -0.19 -0.12 -0.03 0.03 0.04 -0.01 -0.03 0.06 -0.05 0.04 0.03 -0.02 0.01 0.04 -0.03 0.00 0.05 -0.05 -0.02 0.06 0.06 0.01 -0.05 -0.03 -0.02 0.05 -0.02 -0.01 0.05 -0.04 -0.01 0.05 -0.02 -0.01 0.02 0.07 -0.13 -0.13 0.14 0.13 -0.12 -0.01 -0.03 0.00 -0.04 0.03 0.04 -0.03 0.05 0.01 0.01 0.00 -0.02 -0.00 -0.09 0.01 -0.02 0.09 -0.02 0.00 0.07 -0.03 -0.03 0.02 0.04 0.05 -0.02 -0.10 0.12 -0.14 -0.11 0.03 0.03 -0.01 0.10 -0.16 -0.17 0.01 -0.21 -0.07 0.13 -0.14 -0.19 0.14 0.22 -0.06 0.18 0.12 -0.19 0.17 0.12 -0.16 -0.05 0.07 0.02 -0.05 -0.00 0.05 -0.05 -0.03 0.06 0.02 -0.01 -0.04 -0.04 -0.10 0.04 0.01 -0.12 0.01 0.02 -0.09 -0.00 -0.03 0.14 -0.03 0.01 0.10 -0.06 -0.02 -0.05 0.14 -0.10 0.12 0.04 0.05 0.05 -0.21 0.18 -0.17 -0.21 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(old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 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0.3843636 0.1464486 0.1286706 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 6.88D-07 NBFU= 637 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= 654 653 653 654 654 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.68092184356 -1373.68092184367 -0.000000000111 -1373.68092184 2 1.368961321093e+03 -7.455279956302e+03 2.593954492472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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. PT1692.600S 2022-11-25T19:11:35.000 -88.88166 -19.14272 -19.09059 -14.41491 -14.37551 -14.35656 -10.33351 -10.28660 -10.27366 -10.22282 -10.22180 -10.19210 -10.18989 -10.18480 -10.18012 -10.18011 -10.17717 -10.17498 -10.17434 -10.17196 -10.16358 -10.15668 -10.15589 -7.96771 -5.93129 -5.92734 -5.92223 -1.10589 -1.06447 -1.02420 -0.95926 -0.86816 -0.86615 -0.83900 -0.82018 -0.77919 -0.77200 -0.76888 -0.74526 -0.69684 -0.69322 -0.68279 -0.64612 -0.63572 -0.60666 -0.60576 -0.58449 -0.58283 -0.57587 -0.53830 -0.51805 -0.51089 -0.50698 -0.50093 -0.49212 -0.47514 -0.47041 -0.46376 -0.45592 -0.45352 -0.44904 -0.43167 -0.42846 -0.42306 -0.41196 -0.40981 -0.40727 -0.40043 -0.39227 -0.38745 -0.38428 -0.38239 -0.37499 -0.37277 -0.36190 -0.35523 -0.35222 -0.34676 -0.34458 -0.33586 -0.30797 -0.28463 -0.27327 -0.27163 -0.26293 -0.25284 -0.24705 -0.22149 -0.04795 -0.02836 -0.01963 -0.01667 -0.01184 -0.01067 -0.00041 0.00821 0.01369 0.01703 0.02005 0.02247 0.03035 0.03265 0.03747 0.03822 0.04414 0.04738 0.05115 0.05318 0.05724 0.05940 0.06427 0.06551 0.06938 0.07321 0.07459 0.07548 0.08034 0.08339 0.08696 0.08900 0.09313 0.09769 0.10144 0.10389 0.10547 0.10919 0.11087 0.11513 0.11910 0.12206 0.12455 0.12951 0.13021 0.13390 0.13631 0.14013 0.14178 0.14543 0.14860 0.15019 0.15858 0.15954 0.16285 0.16449 0.16657 0.16948 0.17148 0.17393 0.17750 0.17858 0.18266 0.18793 0.19132 0.19319 0.19400 0.19536 0.19961 0.20101 0.20357 0.20565 0.20657 0.20912 0.20964 0.21337 0.21738 0.21933 0.22308 0.22490 0.22718 0.22893 0.23222 0.23848 0.24097 0.24251 0.24676 0.24874 0.25076 0.25402 0.25443 0.25638 0.25917 0.26298 0.26596 0.27419 0.27517 0.27775 0.28318 0.28470 0.28960 0.29148 0.29509 0.29757 0.30403 0.30503 0.31270 0.31459 0.31918 0.32104 0.32511 0.32915 0.33262 0.33804 0.34151 0.34410 0.34494 0.34885 0.35498 0.36005 0.36305 0.36566 0.36789 0.37273 0.37789 0.37883 0.38424 0.38470 0.39188 0.39923 0.40084 0.40503 0.41707 0.42620 0.43330 0.43615 0.44860 0.45244 0.45507 0.46159 0.47210 0.47761 0.48632 0.48905 0.50542 0.51434 0.51730 0.51929 0.52386 0.52900 0.54195 0.54498 0.55383 0.55538 0.56036 0.56268 0.56573 0.56791 0.57411 0.57469 0.58249 0.58718 0.59612 0.60443 0.60686 0.61003 0.61619 0.62366 0.62878 0.63066 0.63946 0.64154 0.65193 0.66027 0.66803 0.67186 0.67735 0.68100 0.68253 0.68545 0.69127 0.69486 0.69794 0.69955 0.70560 0.71031 0.71748 0.72289 0.72495 0.72598 0.72828 0.73160 0.73873 0.74367 0.74821 0.75292 0.75525 0.75909 0.76894 0.77119 0.77631 0.78345 0.79417 0.79744 0.80076 0.81074 0.81449 0.81962 0.82844 0.83602 0.84110 0.84792 0.85649 0.85849 0.86230 0.86971 0.88006 0.88555 0.88858 0.89926 0.91131 0.91784 0.92140 0.92781 0.93468 0.94218 0.94809 0.95769 0.96805 0.97810 0.98974 0.99297 1.00197 1.00794 1.02029 1.02863 1.03238 1.03666 1.04585 1.04838 1.05238 1.05740 1.06418 1.07867 1.08966 1.09443 1.10063 1.10618 1.11798 1.12619 1.13456 1.14875 1.15354 1.16950 1.17489 1.18785 1.20659 1.21148 1.22636 1.23080 1.24059 1.26965 1.27498 1.29902 1.30566 1.32088 1.33437 1.33531 1.34176 1.35578 1.37355 1.38727 1.40179 1.40960 1.41398 1.43113 1.43902 1.45637 1.46905 1.47450 1.47918 1.48273 1.49420 1.49847 1.50547 1.51236 1.51988 1.53121 1.53863 1.54414 1.54956 1.55359 1.55947 1.57050 1.57733 1.58095 1.59082 1.59731 1.59997 1.60573 1.61042 1.61743 1.62993 1.63456 1.63938 1.64546 1.65232 1.65884 1.66534 1.67154 1.67651 1.68507 1.69335 1.69586 1.70161 1.70335 1.71724 1.72817 1.73378 1.74471 1.74733 1.76250 1.76374 1.76847 1.77759 1.78926 1.79118 1.79541 1.80548 1.80875 1.83015 1.83782 1.84587 1.84900 1.85552 1.86253 1.87090 1.87508 1.88580 1.90137 1.91703 1.92082 1.93152 1.93636 1.94053 1.95056 1.96102 1.96255 1.97633 1.97755 1.99042 1.99351 2.00474 2.01688 2.02406 2.04025 2.04844 2.05987 2.06939 2.08519 2.08746 2.10404 2.11972 2.12329 2.13145 2.14253 2.15076 2.15744 2.16874 2.17460 2.19845 2.21016 2.21192 2.21875 2.23899 2.24794 2.26765 2.27449 2.27899 2.31314 2.31842 2.32812 2.34860 2.36177 2.37406 2.39044 2.40592 2.42025 2.43041 2.44550 2.46349 2.47703 2.48228 2.48939 2.50067 2.51340 2.51699 2.53165 2.53845 2.54218 2.55184 2.56213 2.57596 2.57896 2.58874 2.60559 2.61518 2.62715 2.63048 2.63426 2.65169 2.65758 2.66552 2.68258 2.68977 2.69448 2.70169 2.70223 2.71681 2.72139 2.72987 2.73842 2.74604 2.74890 2.75094 2.75718 2.76653 2.77728 2.77935 2.79274 2.79938 2.81679 2.82128 2.82975 2.83323 2.83954 2.86336 2.86791 2.88156 2.89527 2.89823 2.91088 2.92629 2.93375 2.93848 2.94889 2.95547 2.96173 2.97382 2.98246 2.99026 2.99539 3.01913 3.03925 3.05273 3.07299 3.09282 3.11416 3.11669 3.13680 3.15201 3.18588 3.20893 3.22273 3.23560 3.27281 3.29709 3.31679 3.32025 3.34394 3.37930 3.39224 3.41093 3.42116 3.44149 3.49823 3.52174 3.53300 3.54096 3.54862 3.56856 3.58370 3.60481 3.64829 3.67411 3.70939 3.77931 3.79530 3.80235 3.81319 3.82268 3.84966 3.86034 3.88831 3.90069 3.93509 3.95622 3.96597 4.01748 4.04264 4.06224 4.06880 4.13177 4.18186 4.19501 4.26028 4.30207 4.33656 4.35980 4.44310 4.77277 4.77967 4.85530 4.96693 5.02851 5.07707 5.16428 5.27164 5.27301 5.35403 5.74266 5.83880 7.97799 17.33119 17.49016 17.54436 23.61236 23.73281 23.76687 23.80267 23.83060 23.86792 23.92950 23.95973 23.96802 23.98739 23.99636 24.02151 24.05494 24.10058 24.14435 24.19220 24.25834 35.49829 35.52407 35.68519 49.96203 50.08608 189.15591 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 37 38 39 40 41 42 43 44 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289572 -0.278611 -0.226296 0.513905 -0.008249 -0.414618 -0.184095 1.022007 -1.111832 -0.408358 0.256607 -0.409476 -0.508254 0.906397 -0.318175 -0.389828 -0.616953 -0.434398 -0.308007 -0.077015 -0.351699 0.080166 -0.450724 0.139781 0.179978 0.147115 0.149752 0.143547 0.136803 0.190105 0.126830 0.298580 0.266549 0.116926 0.202995 0.140476 0.134298 0.123040 0.123678 0.176598 0.216551 0.154749 0.137321 0.122266 -0.00000 -2.3904 -2.1009 -1.8238 3.6680 -134.4547 -143.0064 -145.8637 -9.2738 -5.7997 -5.1609 6.6536 -1.8982 -4.7554 -9.2738 -5.7997 -5.1609 -54.4156 2.7906 -4.7439 -25.1300 -22.7636 16.7197 10.4733 -9.8947 -14.5688 5.8721 -7845.5633 -2593.3087 -1333.4199 -158.6756 -119.4337 27.0913 -11.0297 16.0950 17.8738 -1892.9470 -1553.2739 -661.7579 -72.5708 -36.9782 -29.5709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2022-11-25T00:00:00.000 0 Wavefunction fenpyrazamine CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1373.6809218 RMSD=4.290e-09 Dipole=0.9313393,0.9171036,-0.6115905 Quadrupole=5.1985648,-2.5971264,-2.6014384,-7.0495199,4.0080952,3.7822923 PG=C01 [X(C17H21N3O2S1)] 0 3.1589277635 -0.1273110809 0.6098806 0 -1.29647001 -2.1610925496 1.1321691268 0 2.3065734041 1.4409107274 -1.3657364177 0 0.6247591942 -1.3028381677 0.1289259342 0 0.8414043841 -0.205906659 -0.7461690163 0 -0.4411214271 1.5973830446 -1.6720558055 0 1.1647793162 -2.597796718 -0.4102604181 0 -1.3595407977 -0.1211046454 -0.1655528895 0 -0.7739293869 -1.2803405741 0.4732181385 0 -0.3774879822 0.4887532122 -0.9005605938 0 -2.7702989847 0.2991584543 -0.1022638893 0 0.2714449619 -3.1784769229 -1.5092038969 0 1.4147319428 -3.5656532069 0.743974351 0 -3.4178654357 0.532313789 1.1305662467 0 2.052859579 0.4932386609 -0.6465709695 0 -3.478356335 0.4891227992 -1.2992064619 0 -4.7568244504 0.9357284204 1.1114151639 0 -2.6947678885 0.3638498913 2.4424679812 0 -4.8076209451 0.9007712844 -1.296468016 0 -5.4515783491 1.1216592695 -0.081580072 0 4.5916409109 0.9937823148 0.2587115099 0 4.4222821543 2.3571996748 0.8498146758 0 5.1802607491 2.842779434 1.8301131398 0 2.129346332 -2.331463066 -0.8466347258 0 -0.6914371352 -3.4934069347 -1.1023152328 0 0.0983356069 -2.4423127244 -2.2989334716 0 0.7561068214 -4.0491249431 -1.9584356933 0 2.0660229612 -3.1074467047 1.4911487887 0 1.9025497896 -4.4662934194 0.360977251 0 0.4778213974 -3.8451301498 1.2240635687 0 -2.9791955923 0.2875944271 -2.2412490148 0 0.4279956303 2.0282533437 -1.9569917012 0 -1.255364559 2.1816398747 -1.555723914 0 -5.2615558307 1.1157440513 2.0551153713 0 -2.5191051979 -0.6939113519 2.6527637702 0 -1.7139154609 0.8479787433 2.4166927798 0 -3.2690966754 0.7958585844 3.2641882868 0 -5.3372235988 1.0340189738 -2.2330392044 0 -6.488761917 1.4371725018 -0.0607969555 0 5.4534622917 0.4725891121 0.680107842 0 4.695704872 1.0370295573 -0.8265407669 0 3.6234424323 2.9540741967 0.4206459216 0 5.0256419146 3.840970538 2.223201075 0 5.9838501757 2.2614467155 2.2727452623 Gaussian 16 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 0 0 0 0 0 0 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1589,-.1273,.6099;-1.2965,-2.1611,1.1322;2.3066,1.4409,-1.3657;.6248,-1.3028,.1289;.8414,-.2059,-.7462;-.4411,1.5974,-1.6721;1.1648,-2.5978,-.4103;-1.3595,-.1211,-.1656;-.7739,-1.2803,.4732;-.3775,.4888,-.9006;-2.7703,.2992,-.1023;.2714,-3.1785,-1.5092;1.4147,-3.5657,.744;-3.4179,.5323,1.1306;2.0529,.4932,-.6466;-3.4784,.4891,-1.2992;-4.7568,.9357,1.1114;-2.6948,.3639,2.4425;-4.8076,.9008,-1.2965;-5.4516,1.1217,-.0816;4.5916,.9938,.2587;4.4223,2.3572,.8498;5.1803,2.8428,1.8301;2.1293,-2.3315,-.8466;-.6914,-3.4934,-1.1023;.0983,-2.4423,-2.2989;.7561,-4.0491,-1.9584;2.066,-3.1074,1.4911;1.9025,-4.4663,.361;.4778,-3.8451,1.2241;-2.9792,.2876,-2.2412;.428,2.0283,-1.957;-1.2554,2.1816,-1.5557;-5.2616,1.1157,2.0551;-2.5191,-.6939,2.6528;-1.7139,.848,2.4167;-3.2691,.7959,3.2642;-5.3372,1.034,-2.233;-6.4888,1.4372,-.0608;5.4535,.4726,.6801;4.6957,1.037,-.8265;3.6234,2.9541,.4206;5.0256,3.841,2.2232;5.9839,2.2614,2.2727; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/gas/CONF6/ #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 fenpyrazamine CONF6 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 37 38 39 40 41 42 43 44 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 663 A 640 A 640 1010 663 88 88 2118.7334792570 44 44 44 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 -0.0502583627 0.000000 4.925406 0.000000 2.662497 5.674141 0.000000 2.834641 2.331141 3.548334 0.000000 2.686254 3.452740 2.289671 1.419854 0.000000 4.598060 4.766701 2.769141 3.576440 2.398748 0.000000 3.334759 2.937269 4.304391 1.503084 2.436913 4.665895 0.000000 4.584528 2.418597 4.161818 2.328231 2.277820 2.462975 3.544866 0.000000 4.100673 1.217780 4.502939 1.440615 2.291422 3.604754 2.504958 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1504,.2076,.4174;1.3598,1.9875,1.2833;-2.2746,-1.2547,-1.6279;-.5473,1.2939,.1361;-.7699,.2732,-.8255;.4751,-1.5181,-1.8231;-1.004,2.6478,-.3303;1.3952,.0441,-.1559;.8311,1.1813,.5393;.4234,-.4652,-.9762;2.7816,-.4455,-.0612;-.035,3.2624,-1.3433;-1.266,3.5419,.8794;3.3591,-.7957,1.1787;-2.0141,-.3735,-.8309;3.5367,-.5831,-1.2364;4.6786,-1.2593,1.1893;2.5826,-.687,2.4661;4.8451,-1.0559,-1.205;5.4204,-1.3925,.0178;-4.6125,-.8172,-.0777;-4.5311,-2.2255,.419;-5.3553,-2.7433,1.3268;-1.9575,2.4588,-.8272;.9203,3.502,-.8724;.143,2.5768,-2.1763;-.4593,4.1846,-1.7487;-1.9714,3.063,1.5615;-1.6952,4.4894,.542;-.3416,3.7423,1.4195;3.0921,-.2919,-2.1823;-.3975,-1.8863,-2.1769;1.2566,-2.1467,-1.7139;5.1296,-1.5294,2.1387;2.4436,.3602,2.7452;1.5839,-1.1215,2.3617;3.0979,-1.2028,3.2786;5.4122,-1.147,-2.1245;6.4406,-1.7571,.0613;-5.4697,-.2873,.3421;-4.6667,-.7783,-1.1668;-3.7396,-2.8273,-.0169;-5.2632,-3.7731,1.6523;-6.1528,-2.1578,1.7748; 0.3843636 0.1464486 0.1286706 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 637 1.00D-06 EigRej= 6.88D-07 NBFU= 637 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= 654 653 653 654 654 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.68092184356 -1373.68092184 1 1.368961321314e+03 -7.455279960382e+03 2.593954496330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245830361 LenY= 4245390129 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 4.1294 300.25 0.1620 0.000 88 89 0.68742 -1373.52916999 2 Singlet-A 4.6329 267.62 0.0859 0.000 85 89 0.20620 86 89 -0.34625 87 89 0.44495 88 90 -0.25732 88 92 -0.13758 88 94 -0.12289 3 Singlet-A 4.7178 262.80 0.0122 0.000 87 89 0.34978 87 91 -0.10357 88 90 0.40074 88 91 0.15478 88 92 0.31940 88 93 0.10829 88 94 -0.17896 4 Singlet-A 4.7687 259.99 0.0830 0.000 85 89 0.15472 86 89 0.32109 88 90 -0.34826 88 91 0.43384 88 92 0.12507 88 94 -0.14706 5 Singlet-A 4.8343 256.47 0.0684 0.000 85 89 0.24939 86 89 -0.16670 87 89 -0.13352 88 90 0.32439 88 91 0.40719 88 92 -0.20864 88 93 -0.13264 88 94 0.11653 6 Singlet-A 4.9285 251.57 0.0076 0.000 85 89 0.37589 86 89 0.37078 87 91 -0.10062 88 90 0.18344 88 91 -0.27324 88 92 -0.18241 7 Singlet-A 5.0096 247.49 0.0240 0.000 84 89 -0.11217 85 89 -0.25353 86 89 0.25510 87 89 0.34821 87 91 0.11911 88 91 0.12631 88 92 -0.31960 88 94 0.21669 8 Singlet-A 5.0448 245.76 0.0183 0.000 88 93 0.57194 88 94 0.31159 88 95 -0.21256 9 Singlet-A 5.1474 240.87 0.0294 0.000 84 89 0.14976 85 89 0.18042 87 89 0.12330 88 92 0.34818 88 93 -0.23261 88 94 0.44516 10 Singlet-A 5.3436 232.02 0.0990 0.000 81 89 -0.11947 83 89 -0.21069 85 89 -0.17873 86 90 -0.33846 86 91 0.11990 86 92 -0.10395 87 90 0.40178 87 91 -0.10525 87 92 0.13246 88 95 -0.12156 PT50685.700S 2022-11-25T19:53:51.000 -88.88166 -19.14272 -19.09059 -14.41491 -14.37551 -14.35656 -10.33351 -10.28660 -10.27366 -10.22282 -10.22180 -10.19210 -10.18989 -10.18480 -10.18012 -10.18011 -10.17717 -10.17498 -10.17434 -10.17196 -10.16358 -10.15668 -10.15589 -7.96771 -5.93129 -5.92734 -5.92223 -1.10589 -1.06447 -1.02420 -0.95926 -0.86816 -0.86615 -0.83900 -0.82018 -0.77919 -0.77200 -0.76888 -0.74526 -0.69684 -0.69322 -0.68279 -0.64612 -0.63572 -0.60666 -0.60576 -0.58449 -0.58283 -0.57587 -0.53830 -0.51805 -0.51089 -0.50698 -0.50093 -0.49212 -0.47514 -0.47041 -0.46376 -0.45592 -0.45352 -0.44904 -0.43167 -0.42846 -0.42306 -0.41196 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3.42116 3.44149 3.49823 3.52174 3.53300 3.54096 3.54862 3.56856 3.58370 3.60481 3.64829 3.67411 3.70939 3.77931 3.79530 3.80235 3.81319 3.82268 3.84966 3.86034 3.88831 3.90069 3.93509 3.95622 3.96597 4.01748 4.04264 4.06224 4.06880 4.13177 4.18186 4.19501 4.26028 4.30207 4.33656 4.35980 4.44310 4.77277 4.77967 4.85530 4.96693 5.02851 5.07707 5.16428 5.27164 5.27301 5.35403 5.74266 5.83880 7.97799 17.33119 17.49016 17.54436 23.61236 23.73281 23.76687 23.80267 23.83060 23.86792 23.92950 23.95973 23.96803 23.98739 23.99636 24.02151 24.05494 24.10058 24.14435 24.19220 24.25834 35.49829 35.52407 35.68519 49.96203 50.08608 189.15591 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 37 38 39 40 41 42 43 44 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.289572 -0.278612 -0.226296 0.513905 -0.008249 -0.414618 -0.184095 1.022007 -1.111832 -0.408358 0.256607 -0.409476 -0.508254 0.906397 -0.318176 -0.389828 -0.616953 -0.434398 -0.308007 -0.077015 -0.351699 0.080166 -0.450724 0.139781 0.179978 0.147115 0.149752 0.143547 0.136803 0.190105 0.126830 0.298580 0.266549 0.116926 0.202995 0.140476 0.134298 0.123040 0.123678 0.176598 0.216551 0.154749 0.137321 0.122266 -0.00000 -2.3904 -2.1009 -1.8238 3.6680 -134.4547 -143.0064 -145.8637 -9.2738 -5.7997 -5.1609 6.6536 -1.8982 -4.7554 -9.2738 -5.7997 -5.1609 -54.4157 2.7907 -4.7439 -25.1300 -22.7636 16.7197 10.4733 -9.8947 -14.5688 5.8721 -7845.5644 -2593.3087 -1333.4199 -158.6755 -119.4335 27.0913 -11.0297 16.0950 17.8738 -1892.9472 -1553.2740 -661.7579 -72.5708 -36.9781 -29.5709 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2022-11-25T00:00:00.000 0 Electronic spectrum fenpyrazamineCONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1373.6809218 RMSD=6.058e-09 PG=C01 [X(C17H21N3O2S1)] 0 3.1589277635 -0.1273110809 0.6098806 0 -1.29647001 -2.1610925496 1.1321691268 0 2.3065734041 1.4409107274 -1.3657364177 0 0.6247591942 -1.3028381677 0.1289259342 0 0.8414043841 -0.205906659 -0.7461690163 0 -0.4411214271 1.5973830446 -1.6720558055 0 1.1647793162 -2.597796718 -0.4102604181 0 -1.3595407977 -0.1211046454 -0.1655528895 0 -0.7739293869 -1.2803405741 0.4732181385 0 -0.3774879822 0.4887532122 -0.9005605938 0 -2.7702989847 0.2991584543 -0.1022638893 0 0.2714449619 -3.1784769229 -1.5092038969 0 1.4147319428 -3.5656532069 0.743974351 0 -3.4178654357 0.532313789 1.1305662467 0 2.052859579 0.4932386609 -0.6465709695 0 -3.478356335 0.4891227992 -1.2992064619 0 -4.7568244504 0.9357284204 1.1114151639 0 -2.6947678885 0.3638498913 2.4424679812 0 -4.8076209451 0.9007712844 -1.296468016 0 -5.4515783491 1.1216592695 -0.081580072 0 4.5916409109 0.9937823148 0.2587115099 0 4.4222821543 2.3571996748 0.8498146758 0 5.1802607491 2.842779434 1.8301131398 0 2.129346332 -2.331463066 -0.8466347258 0 -0.6914371352 -3.4934069347 -1.1023152328 0 0.0983356069 -2.4423127244 -2.2989334716 0 0.7561068214 -4.0491249431 -1.9584356933 0 2.0660229612 -3.1074467047 1.4911487887 0 1.9025497896 -4.4662934194 0.360977251 0 0.4778213974 -3.8451301498 1.2240635687 0 -2.9791955923 0.2875944271 -2.2412490148 0 0.4279956303 2.0282533437 -1.9569917012 0 -1.255364559 2.1816398747 -1.555723914 0 -5.2615558307 1.1157440513 2.0551153713 0 -2.5191051979 -0.6939113519 2.6527637702 0 -1.7139154609 0.8479787433 2.4166927798 0 -3.2690966754 0.7958585844 3.2641882868 0 -5.3372235988 1.0340189738 -2.2330392044 0 -6.488761917 1.4371725018 -0.0607969555 0 5.4534622917 0.4725891121 0.680107842 0 4.695704872 1.0370295573 -0.8265407669 0 3.6234424323 2.9540741967 0.4206459216 0 5.0256419146 3.840970538 2.223201075 0 5.9838501757 2.2614467155 2.2727452623 Gaussian 16 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H21N3O2S)] 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 0 0 0 0 0 0 0 0 310.2657999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1589,-.1273,.6099;-1.2965,-2.1611,1.1322;2.3066,1.4409,-1.3657;.6248,-1.3028,.1289;.8414,-.2059,-.7462;-.4411,1.5974,-1.6721;1.1648,-2.5978,-.4103;-1.3595,-.1211,-.1656;-.7739,-1.2803,.4732;-.3775,.4888,-.9006;-2.7703,.2992,-.1023;.2714,-3.1785,-1.5092;1.4147,-3.5657,.744;-3.4179,.5323,1.1306;2.0529,.4932,-.6466;-3.4784,.4891,-1.2992;-4.7568,.9357,1.1114;-2.6948,.3639,2.4425;-4.8076,.9008,-1.2965;-5.4516,1.1217,-.0816;4.5916,.9938,.2587;4.4223,2.3572,.8498;5.1803,2.8428,1.8301;2.1293,-2.3315,-.8466;-.6914,-3.4934,-1.1023;.0983,-2.4423,-2.2989;.7561,-4.0491,-1.9584;2.066,-3.1074,1.4911;1.9025,-4.4663,.361;.4778,-3.8451,1.2241;-2.9792,.2876,-2.2412;.428,2.0283,-1.957;-1.2554,2.1816,-1.5557;-5.2616,1.1157,2.0551;-2.5191,-.6939,2.6528;-1.7139,.848,2.4167;-3.2691,.7959,3.2642;-5.3372,1.034,-2.233;-6.4888,1.4372,-.0608;5.4535,.4726,.6801;4.6957,1.037,-.8265;3.6234,2.9541,.4206;5.0256,3.841,2.2232;5.9839,2.2614,2.2727; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenpyrazamine/gaussian/gas/CONF6/ #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 fenpyrazamine CONF6 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 37 38 39 40 41 42 43 44 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1232 A 1094 A 1094 1579 1232 88 88 2118.7334792570 44 44 44 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 -0.0502583627 0.000000 4.925406 0.000000 2.662497 5.674141 0.000000 2.834641 2.331141 3.548334 0.000000 2.686254 3.452740 2.289671 1.419854 0.000000 4.598060 4.766701 2.769141 3.576440 2.398748 0.000000 3.334759 2.937269 4.304391 1.503084 2.436913 4.665895 0.000000 4.584528 2.418597 4.161818 2.328231 2.277820 2.462975 3.544866 0.000000 4.100673 1.217780 4.502939 1.440615 2.291422 3.604754 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1504,.2076,.4174;1.3598,1.9875,1.2833;-2.2746,-1.2547,-1.6279;-.5473,1.2939,.1361;-.7699,.2732,-.8255;.4751,-1.5181,-1.8231;-1.004,2.6478,-.3303;1.3952,.0441,-.1559;.8311,1.1813,.5393;.4234,-.4652,-.9762;2.7816,-.4455,-.0612;-.035,3.2624,-1.3433;-1.266,3.5419,.8794;3.3591,-.7957,1.1787;-2.0141,-.3735,-.8309;3.5367,-.5831,-1.2364;4.6786,-1.2593,1.1893;2.5826,-.687,2.4661;4.8451,-1.0559,-1.205;5.4204,-1.3925,.0178;-4.6125,-.8172,-.0777;-4.5311,-2.2255,.419;-5.3553,-2.7433,1.3268;-1.9575,2.4588,-.8272;.9203,3.502,-.8724;.143,2.5768,-2.1763;-.4593,4.1846,-1.7487;-1.9714,3.063,1.5615;-1.6952,4.4894,.542;-.3416,3.7423,1.4195;3.0921,-.2919,-2.1823;-.3975,-1.8863,-2.1769;1.2566,-2.1467,-1.7139;5.1296,-1.5294,2.1387;2.4436,.3602,2.7452;1.5839,-1.1215,2.3617;3.0979,-1.2028,3.2786;5.4122,-1.147,-2.1245;6.4406,-1.7571,.0613;-5.4697,-.2873,.3421;-4.6667,-.7783,-1.1668;-3.7396,-2.8273,-.0169;-5.2632,-3.7731,1.6523;-6.1528,-2.1578,1.7748; 0.3843636 0.1464486 0.1286706 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= 1094 RedAO= T EigKep= 1.22D-06 NBF= 1094 NBsUse= 1090 1.00D-06 EigRej= 9.13D-07 NBFU= 1090 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= 1206 1203 1203 1206 1206 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1373.68698323978 -1373.75411791129 -0.067134671511 -1373.75385608388 0.000261827405 -1373.75448646704 -0.000630383161 -1373.75453042616 -0.000043959117 -1373.75453852305 -0.000008096893 -1373.75453966568 -0.000001142622 -1373.75453971811 -0.000000052433 -1373.75453973173 -0.000000013618 -1373.75453973221 -0.000000000486 -1373.75453973263 -0.000000000412 -1373.75453973248 0.000000000144 -1373.75453973233 0.000000000151 -1373.75453973 13 1.368635432096e+03 -7.455375881275e+03 2.594302688553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243656237 LenY= 4242137181 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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7.45010 7.47019 7.47308 7.48045 7.50184 7.50853 7.52861 7.53405 7.54499 7.58184 7.59814 7.60295 7.65372 7.67022 7.69480 7.71192 7.73270 7.74244 7.75085 7.77274 7.78064 7.79223 7.79423 7.80811 7.87774 7.89566 7.91724 7.94415 7.95674 7.97119 7.99119 8.00266 8.01283 8.01932 8.04710 8.05728 8.07872 8.10584 8.10985 8.14227 8.17398 8.19757 8.26882 8.29234 8.29950 8.32935 8.34596 8.35327 8.38036 8.42141 8.43353 8.48005 8.49967 8.54117 8.61097 8.64486 8.66814 8.89674 9.39314 10.31313 10.36779 10.47136 10.52703 10.57541 10.71326 10.73798 10.79368 10.93636 10.97469 11.08009 11.21171 11.27007 11.49361 12.06529 14.39945 14.49021 14.49277 14.51681 14.65861 14.72825 14.79354 14.88853 15.04657 15.14271 17.52436 17.94496 18.02106 24.05702 24.07138 24.30032 24.41331 24.43956 24.45848 24.52153 24.72573 24.95734 24.97100 25.00213 25.26557 25.35147 25.40495 25.60110 25.75592 25.78330 36.02681 36.04403 36.14848 50.42911 50.51528 189.64736 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 37 38 39 40 41 42 43 44 S O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.239827 -0.864830 -0.633417 0.002808 -0.747400 -0.931032 -0.166029 0.520991 0.674524 0.706424 0.645219 -0.367818 -0.455674 0.365529 0.661454 -0.265468 -0.485042 -0.639826 -0.312789 -0.385418 -0.347620 0.267621 -0.484969 0.151337 0.185771 0.152857 0.151222 0.146678 0.147441 0.197784 0.142805 0.271250 0.251606 0.118316 0.212075 0.175724 0.127929 0.130979 0.131323 0.150698 0.212230 0.138273 0.152036 0.134254 -0.00000 -2.4097 -2.0620 -1.8032 3.6483 -134.5195 -142.8234 -145.5219 -8.9512 -5.7088 -5.0189 6.4354 -1.8684 -4.5670 -8.9512 -5.7088 -5.0189 -56.6539 2.6256 -5.4503 -24.8337 -21.4085 16.1101 9.1292 -9.6826 -14.6380 5.5538 -7859.9628 -2595.2976 -1332.4928 -146.7011 -112.3561 25.7627 -8.9591 16.3769 18.8467 -1890.3547 -1554.5292 -661.4650 -69.5111 -35.4119 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2022-11-25T00:00:00.000 0 Single Point fenpyrazamine CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1373.7545397 RMSD=1.886e-09 Dipole=0.9393109,0.9015768,-0.6042489 Quadrupole=5.0203952,-2.5380619,-2.4823333,-6.8098697,3.948857,3.6784383 PG=C01 [X(C17H21N3O2S1)] 0 3.1589277635 -0.1273110809 0.6098806 0 -1.29647001 -2.1610925496 1.1321691268 0 2.3065734041 1.4409107274 -1.3657364177 0 0.6247591942 -1.3028381677 0.1289259342 0 0.8414043841 -0.205906659 -0.7461690163 0 -0.4411214271 1.5973830446 -1.6720558055 0 1.1647793162 -2.597796718 -0.4102604181 0 -1.3595407977 -0.1211046454 -0.1655528895 0 -0.7739293869 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