Gaussian 16 GINC-DEPAZ04 APULGAR Optimization kresoxim_methyl CONF1 gas EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 83 83 620 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19NO4)] C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 294.1968999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4391,.2128,-1.5735;-.2042,3.1347,.5531;.3217,-.42,2.1608;-1.8899,2.3518,-.6878;.1602,.7994,1.6254;-1.684,-.8109,-.8772;-.7941,-.3154,-1.99;-1.6884,-.2498,.4001;-2.5651,-1.8485,-1.1602;1.4067,-.6121,-1.106;-2.5604,-.7493,1.3627;2.6216,.0128,-.7933;-.7879,.865,.7787;-3.4466,-2.3253,-.2051;-3.4419,-1.774,1.0659;1.2503,-1.9816,-.9365;3.6599,-.7785,-.3249;2.7841,1.4928,-.9641;2.3092,-2.7448,-.462;3.5183,-2.1499,-.155;-1.0257,2.1849,.1311;-.354,4.4132,-.0466;1.5153,-.4652,2.9191;-.6448,-1.1171,-2.7242;-1.2928,.5049,-2.5087;-2.5589,-2.2929,-2.1491;-2.5565,-.3177,2.3551;-4.1268,-3.1301,-.4504;-4.1186,-2.142,1.8254;.3102,-2.4703,-1.1495;4.6058,-.3052,-.0888;2.1152,2.0453,-.3036;3.8044,1.7957,-.7318;2.5672,1.8098,-1.9849;2.1747,-3.8106,-.333;4.3464,-2.7418,.2111;-1.3468,4.8283,.1295;-.1777,4.3753,-1.122;.3928,5.0494,.4203;1.536,-1.4478,3.385;1.5282,.3051,3.6927;2.3922,-.3553,2.2789; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609745/Gau-14802.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609745/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas/CO #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 kresoxim_methyl CONF1 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 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 -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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4047 1.3547 1.3248 1.42 1.3415 1.4148 1.2022 1.2729 1.5085 1.3952 1.3903 1.0973 1.0911 1.3916 1.4822 1.3844 1.0842 1.4016 1.3888 1.3839 1.0822 1.3869 1.4986 1.4893 1.3854 1.0819 1.0817 1.3889 1.0807 1.3892 1.0837 1.0905 1.0893 1.0907 1.3821 1.082 1.0817 1.0904 1.0905 1.0865 1.0877 1.0918 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 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 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.0292 116.4548 110.1509 113.7046 123.0322 117.9626 118.9756 114.9998 110.7115 105.0409 109.4987 109.1488 107.0636 119.4024 122.3029 118.2942 121.344 119.2 119.4558 115.1291 124.2011 120.6696 121.1019 119.2705 119.622 118.0278 120.5888 121.3834 125.7049 116.993 117.293 119.588 120.0034 120.4059 119.5728 119.9833 120.4435 119.8496 121.3247 118.8158 121.8878 118.5463 119.5659 111.3971 110.6012 111.853 107.7236 107.3124 107.7629 120.4222 119.1591 120.4185 119.1403 120.2376 120.622 124.2766 113.4451 122.2772 111.7556 111.603 105.8521 108.6449 109.4799 109.4516 105.9288 111.5426 111.1149 109.4895 109.0885 109.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 71.8268 -52.9267 -168.1683 176.4032 -3.4493 -1.8269 178.5521 60.8241 -61.0634 179.9391 170.6181 175.4256 56.3685 -66.2297 1.5552 -179.5792 31.1447 156.5305 -86.5671 -150.8578 -25.472 91.4304 178.7008 -1.566 0.7226 -179.5442 -177.6706 2.4401 0.4104 -179.4789 -1.3505 179.5137 178.9056 -0.2302 -113.5334 67.6041 66.2026 -112.6599 -0.9366 179.6653 178.9523 -0.4457 -179.2275 0.7439 0.6307 -179.3979 179.367 -1.7916 -0.4777 178.3636 0.8286 -179.3997 179.9613 -0.2669 -0.418 179.4698 179.6108 -0.5013 63.6006 -176.6248 -56.4986 -116.429 3.3456 123.4718 -0.8413 179.5292 178.1221 -1.5074 0.3142 -179.4564 179.7098 -0.0608 0.0936 179.9235 -178.7767 1.0532 0.048 179.9248 -179.8386 0.0381 0.1204 -179.7558 -179.7073 0.4165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 643 A 620 A 980 643 2042.1171576750 42 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= 620 RedAO= T EigKep= 2.27D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 8.55D-07 NBFU= 615 Berny optimization. local minimum Step number 14 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00608 0.01034 0.01276 0.01381 0.01430 0.01526 0.01608 0.01797 0.01813 0.02151 0.02174 0.02235 0.02240 0.02241 0.02246 0.02251 0.02257 0.02273 0.02275 0.02287 0.02289 0.02293 0.02294 0.02553 0.02718 0.03364 0.04066 0.04738 0.06443 0.06882 0.07222 0.07326 0.07995 0.10275 0.10312 0.10744 0.10831 0.12115 0.13657 0.14941 0.15284 0.15896 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16017 0.16035 0.16039 0.16136 0.16203 0.16313 0.21995 0.21999 0.22425 0.22564 0.23168 0.24236 0.24508 0.24667 0.24942 0.24962 0.25007 0.25031 0.25101 0.25849 0.26358 0.28513 0.30775 0.32045 0.32484 0.33810 0.34201 0.34573 0.34600 0.34642 0.34694 0.34767 0.34780 0.34805 0.34906 0.35087 0.35217 0.35492 0.35560 0.35737 0.35753 0.35769 0.35783 0.35813 0.35824 0.36145 0.40163 0.42417 0.42815 0.43096 0.43178 0.43628 0.44844 0.46420 0.47210 0.47587 0.47698 0.47829 0.48168 0.48274 0.49585 0.51891 0.55417 0.59139 0.63554 0.75041 0.87668 1.03315 -4.73062157e-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 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 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 2.69800 2.59477 2.53298 2.72034 2.59769 2.70889 2.28830 2.42522 2.86614 2.65232 2.63960 2.07095 2.06180 2.64253 2.81617 2.62995 2.05174 2.66079 2.63535 2.62751 2.04707 2.63356 2.84496 2.83233 2.63225 2.04868 2.04815 2.63757 2.04213 2.63920 2.05137 2.06538 2.06333 2.06653 2.62606 2.04873 2.04813 2.06210 2.06261 2.05559 2.05894 2.06533 2.06391 2.09754 2.01469 1.91450 1.97424 2.14185 2.06597 2.07500 2.00436 1.92255 1.81191 1.92197 1.90472 1.89265 2.08671 2.13341 2.06303 2.11701 2.07973 2.08643 2.00375 2.16799 2.11144 2.11167 2.07571 2.09581 2.05749 2.09612 2.12954 2.18996 2.03859 2.05461 2.08866 2.09383 2.10064 2.08708 2.09412 2.10196 2.08956 2.10845 2.08484 2.12563 2.06917 2.08838 1.93191 1.93304 1.93762 1.89515 1.86832 1.89594 2.09979 2.08155 2.10184 2.08243 2.09746 2.10330 2.16061 1.98652 2.13601 1.93024 1.92492 1.83805 1.90529 1.93306 1.93182 1.83466 1.92951 1.92145 1.92785 1.91901 1.92933 1.20114 -0.98069 -3.00401 -3.11007 0.02665 -0.03172 3.09988 1.04744 -1.06183 3.13653 2.97133 3.05837 0.97784 -1.15886 0.01810 -3.11628 0.57533 2.75746 -1.45007 -2.59583 -0.41370 1.66195 3.12163 -0.02910 0.00975 -3.14098 -3.10426 0.04145 0.00892 -3.12855 -0.02137 3.12081 3.12899 -0.01202 -2.02093 1.11340 1.11165 -2.03721 -0.01624 3.13733 3.12121 -0.00840 -3.13809 0.01268 0.00820 -3.12421 -3.13893 -0.02528 -0.00250 3.11115 0.01411 -3.13438 -3.12807 0.00663 -0.00886 3.13378 3.12337 -0.01718 1.14583 -3.03435 -0.92654 -1.98620 0.11681 2.22462 0.02281 -3.12862 -3.11215 0.01961 0.00465 -3.13001 3.13422 -0.00045 -0.00287 3.13463 -3.11690 0.02060 0.00373 -3.13794 -3.13891 0.00260 0.00229 -3.13922 -3.13516 0.00651 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00031 -0.00014 -0.00015 0.00009 0.00006 0.00003 0.00000 0.00001 0.00001 -0.00010 -0.00011 -0.00011 -0.00005 -0.00003 -0.00007 -0.00015 -0.00010 -0.00003 -0.00012 -0.00006 -0.00000 -0.00010 -0.00004 -0.00014 -0.00001 -0.00004 0.00003 -0.00000 0.00002 0.00001 0.00011 0.00010 0.00007 0.00005 -0.00003 -0.00005 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00003 -0.00000 0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00005 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00005 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 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0.00000 0.00001 0.00001 0.00003 0.00003 -0.00007 -0.00000 -0.00004 0.00003 0.00005 0.00005 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00006 0.00090 0.00088 0.00093 0.00097 0.00095 0.00100 -0.00020 -0.00023 -0.00018 -0.00021 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00002 0.00000 2.69800 2.59475 2.53299 2.72037 2.59770 2.70894 2.28828 2.42522 2.86611 2.65233 2.63959 2.07094 2.06179 2.64252 2.81616 2.62993 2.05174 2.66079 2.63533 2.62749 2.04707 2.63356 2.84495 2.83231 2.63223 2.04868 2.04814 2.63756 2.04213 2.63918 2.05137 2.06539 2.06333 2.06650 2.62605 2.04873 2.04812 2.06209 2.06259 2.05559 2.05894 2.06531 2.06391 2.09748 2.01467 1.91451 1.97432 2.14186 2.06597 2.07498 2.00433 1.92254 1.81191 1.92196 1.90477 1.89265 2.08670 2.13347 2.06298 2.11703 2.07972 2.08643 2.00380 2.16793 2.11145 2.11168 2.07571 2.09579 2.05748 2.09617 2.12950 2.18992 2.03859 2.05465 2.08865 2.09384 2.10063 2.08709 2.09412 2.10196 2.08955 2.10845 2.08485 2.12563 2.06918 2.08837 1.93190 1.93304 1.93765 1.89514 1.86829 1.89596 2.09979 2.08155 2.10183 2.08243 2.09746 2.10329 2.16058 1.98653 2.13603 1.93023 1.92491 1.83803 1.90531 1.93307 1.93182 1.83468 1.92949 1.92141 1.92786 1.91902 1.92934 1.20132 -0.98046 -3.00379 -3.11012 0.02656 -0.03169 3.09987 1.04736 -1.06193 3.13645 2.97130 3.05781 0.97725 -1.15941 0.01804 -3.11631 0.57525 2.75734 -1.45017 -2.59590 -0.41382 1.66186 3.12159 -0.02926 0.00971 -3.14114 -3.10424 0.04145 0.00895 -3.12855 -0.02136 3.12080 3.12913 -0.01190 -2.02077 1.11352 1.11168 -2.03721 -0.01624 3.13733 3.12124 -0.00837 -3.13816 0.01268 0.00817 -3.12418 -3.13888 -0.02523 -0.00248 3.11117 0.01413 -3.13436 -3.12803 0.00665 -0.00883 3.13378 3.12333 -0.01724 1.14673 -3.03347 -0.92562 -1.98523 0.11776 2.22561 0.02261 -3.12885 -3.11232 0.01940 0.00462 -3.13003 3.13419 -0.00046 -0.00286 3.13464 -3.11689 0.02061 0.00373 -3.13795 -3.13889 0.00261 0.00227 -3.13922 -3.13517 0.00651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001767 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.363414e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4277 1.3731 1.3404 1.4395 1.3746 1.4335 1.2109 1.2834 1.5167 1.4035 1.3968 1.0959 1.0911 1.3984 1.4903 1.3917 1.0857 1.408 1.3946 1.3904 1.0833 1.3936 1.5055 1.4988 1.3929 1.0841 1.0838 1.3957 1.0806 1.3966 1.0855 1.093 1.0919 1.0936 1.3896 1.0841 1.0838 1.0912 1.0915 1.0878 1.0895 1.0929 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 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 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.1801 115.4332 109.6926 113.1157 122.7188 118.3714 118.8886 114.8414 110.154 103.8145 110.121 109.1325 108.4408 119.5596 122.2353 118.2031 121.296 119.1597 119.5439 114.8065 124.2166 120.9763 120.9899 118.9292 120.0809 117.8853 120.0989 122.0137 125.4756 116.8028 117.7204 119.6714 119.9674 120.3576 119.581 119.9842 120.4336 119.7228 120.8055 119.4526 121.7898 118.5547 119.6555 110.6904 110.7552 111.0176 108.584 107.0469 108.6294 120.3093 119.2638 120.4266 119.3145 120.1756 120.5099 123.7938 113.8192 122.3843 110.5945 110.2896 105.3123 109.1651 110.756 110.6851 105.1183 110.5529 110.0907 110.4576 109.9511 110.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 68.8203 -56.1892 -172.1172 -178.1938 1.5268 -1.8175 177.6098 60.0137 -60.8386 179.71 170.2445 175.2319 56.026 -66.3978 1.0371 -178.5498 32.9641 157.9908 -83.0831 -148.73 -23.7032 95.2228 178.856 -1.6675 0.5584 -179.9651 -177.8611 2.3751 0.5111 -179.2527 -1.2242 178.809 179.2782 -0.6886 -115.7905 63.7929 63.6928 -116.7237 -0.9307 179.7555 178.8322 -0.4815 -179.7994 0.7266 0.4701 -179.004 -179.8474 -1.4483 -0.1432 178.2559 0.8086 -179.5865 -179.225 0.3799 -0.5075 179.5521 178.9558 -0.9846 65.6511 -173.8556 -53.0871 -113.8006 6.6927 127.4612 1.3071 -179.2564 -178.3128 1.1236 0.2665 -179.3366 179.5775 -0.0255 -0.1645 179.6011 -178.5854 1.1802 0.214 -179.7906 -179.8463 0.1492 0.1315 -179.864 -179.6314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496591503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4631,.2445,-1.5943;-.3645,3.1204,.4028;.208,-.3928,2.2139;-2.0027,2.2205,-.8522;.0117,.8356,1.629;-1.6301,-.926,-.9566;-.7506,-.3525,-2.0512;-1.7071,-.3639,.3272;-2.4198,-2.0389,-1.2545;1.4604,-.5371,-1.0652;-2.5585,-.9329,1.2794;2.5902,.1719,-.6143;-.899,.8234,.7249;-3.2819,-2.5874,-.3096;-3.3496,-2.0326,.9663;1.3953,-1.9261,-.9594;3.6437,-.5593,-.0688;2.6301,1.6734,-.7176;2.4647,-2.6285,-.4016;3.5928,-1.9504,.0444;-1.1579,2.1144,.0088;-.5469,4.3633,-.3003;1.3798,-.3534,3.0387;-.5342,-1.1207,-2.8022;-1.2773,.4688,-2.5395;-2.3547,-2.4847,-2.2423;-2.5954,-.5028,2.2729;-3.8881,-3.4491,-.5652;-4.0087,-2.4565,1.715;.5154,-2.465,-1.2806;4.5232,-.0243,.2755;1.8748,2.1253,-.0697;3.611,2.0552,-.4274;2.4153,2.0021,-1.7382;2.4036,-3.7076,-.317;4.426,-2.4927,.476;-1.5686,4.7268,-.1786;-.3379,4.231,-1.3634;.1639,5.054,.1481;1.4156,-1.3261,3.5282;1.3,.445,3.7807;2.2693,-.2144,2.4204; 0.3163782 0.2741862 0.2083441 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.34D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 2.14191582e-01 -1.94823390e-01 3.38459534e-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 8 8 8 8 7 6 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 0.001305168 0.012212948 -0.002482207 0.010139000 0.003182372 0.006407518 -0.003101995 -0.017991988 0.004260412 -0.010970645 0.003019679 -0.012102217 0.006331064 0.016765935 0.000128208 -0.000259632 0.000105442 -0.002287214 -0.009029616 -0.003277800 -0.007524558 0.001521093 -0.000233119 0.000872262 -0.000444379 -0.002310758 -0.004580986 0.005221158 -0.003838429 0.001367217 -0.001114241 0.002084858 0.005397679 0.001348531 0.002833872 0.000183896 -0.007896818 0.001986873 -0.005252102 -0.003220447 -0.004080011 -0.001522907 -0.003141433 -0.001533293 0.004037905 -0.004522531 -0.004517694 -0.001441731 0.004670079 0.001882596 0.001637134 0.001388358 0.003858946 0.000363812 -0.001072337 -0.005262481 0.000711998 0.004239331 -0.002585478 0.001843748 0.001759170 -0.007759720 0.005180115 0.000250919 0.011588751 -0.003808192 0.010701260 -0.002533192 0.007702469 0.001248921 -0.000171033 0.000184056 0.000104381 0.001944125 0.001132391 0.000147294 -0.000463928 -0.001102392 0.000879358 0.000626740 0.000937982 -0.001002000 -0.001224676 -0.000345584 -0.000946035 -0.000505930 0.001126275 -0.000337249 0.000993451 -0.000098319 0.001116761 0.000629789 0.000290138 -0.002812321 0.000398450 0.000952494 0.001970601 0.000143534 0.000498983 -0.001828693 -0.000221383 -0.001916684 -0.000206393 -0.001617700 0.000268454 0.001128494 -0.000839907 0.000575571 -0.001965784 -0.001515804 0.000488980 -0.000268834 -0.002216154 -0.001306705 0.001384808 0.000116295 0.001234684 -0.000943789 -0.001755863 0.000055366 -0.001663597 0.001749771 0.000290117 -0.000106980 0.000331914 -0.002358068 0.017991988 0.004294456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.27220433542 -1053.27220833633 -0.000004000911 -1053.27220828008 0.000000056249 -1053.27220839718 -0.000000117104 -1053.27220839965 -0.000000002462 -1053.27220840007 -0.000000000426 -1053.27220840005 0.000000000019 -1053.27220840015 -0.000000000100 -1053.27220840017 -0.000000000018 -1053.27220840 9 1.048975231392e+03 -6.531038545695e+03 2.392010806850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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) PT134035.400S Wed May 4 05:40:16 2022 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 O O O O N C 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 -0.013307 0.005771 0.309463 -0.195119 -0.391164 0.849146 -0.633297 0.525871 -0.240842 0.211809 -0.354427 0.292741 0.302429 -0.360052 -0.324504 -0.229761 -0.298060 -0.486365 -0.310379 -0.226733 -0.731930 -0.210604 -0.279087 0.146448 0.221747 0.108726 0.118548 0.125449 0.126354 0.143355 0.109464 0.180912 0.133813 0.162257 0.118359 0.116796 0.164066 0.166977 0.158693 0.154218 0.151356 0.180862 -0.00000 -19.17911 -19.17315 -19.15659 -19.11719 -14.38051 -10.31031 -10.23560 -10.23148 -10.23032 -10.22849 -10.21730 -10.19820 -10.19678 -10.18498 -10.18476 -10.18410 -10.18192 -10.17896 -10.17274 -10.17124 -10.17105 -10.16711 -10.15687 -1.11894 -1.10893 -1.07133 -1.02853 -0.90154 -0.86860 -0.85630 -0.79017 -0.77035 -0.76698 -0.74834 -0.74586 -0.70423 -0.69527 -0.67858 -0.64682 -0.61793 -0.61197 -0.59721 -0.58464 -0.56255 -0.54214 -0.53576 -0.52186 -0.50219 -0.49513 -0.49008 -0.48230 -0.47610 -0.47545 -0.46718 -0.46197 -0.45103 -0.44989 -0.43906 -0.42940 -0.42186 -0.41598 -0.41287 -0.40869 -0.39688 -0.38785 -0.38442 -0.37974 -0.37380 -0.37095 -0.36454 -0.36060 -0.35616 -0.35058 -0.32785 -0.32557 -0.31415 -0.29941 -0.28299 -0.27520 -0.25997 -0.25723 -0.24549 -0.22372 -0.06407 -0.02616 -0.02364 -0.00894 -0.00251 0.00151 0.00699 0.00920 0.01350 0.02411 0.02597 0.02939 0.03481 0.03668 0.04390 0.04757 0.05070 0.05198 0.05706 0.06215 0.06316 0.06507 0.07122 0.07421 0.07857 0.08175 0.08464 0.08977 0.09303 0.10156 0.10526 0.10647 0.10947 0.10967 0.11783 0.11909 0.12172 0.12746 0.13026 0.13136 0.13667 0.13972 0.14045 0.14207 0.14319 0.14887 0.15508 0.15807 0.16071 0.16202 0.16637 0.16835 0.17027 0.17280 0.17361 0.17811 0.18385 0.18933 0.19011 0.19166 0.19238 0.19502 0.19690 0.20075 0.20241 0.20566 0.20610 0.20991 0.21223 0.21626 0.21883 0.22123 0.22520 0.22754 0.23147 0.23427 0.23469 0.23769 0.24140 0.24357 0.24965 0.25068 0.25636 0.25696 0.25783 0.26230 0.26388 0.26918 0.27121 0.27320 0.27885 0.28464 0.28717 0.28928 0.29455 0.29856 0.30218 0.30421 0.30889 0.31348 0.31776 0.31974 0.32122 0.32642 0.33257 0.33460 0.33742 0.34105 0.34459 0.34930 0.34995 0.35419 0.35973 0.36264 0.36570 0.37025 0.37455 0.38059 0.38258 0.38665 0.39220 0.39737 0.40624 0.40785 0.41510 0.41741 0.42346 0.43360 0.44667 0.45924 0.46434 0.46934 0.47813 0.49020 0.49743 0.50036 0.50342 0.50790 0.51354 0.51900 0.52160 0.53556 0.53915 0.54702 0.54797 0.55303 0.56452 0.56658 0.57343 0.57487 0.58135 0.58308 0.58939 0.59468 0.59590 0.60511 0.61195 0.62513 0.62930 0.63182 0.63935 0.64285 0.64953 0.65105 0.66020 0.66136 0.66935 0.67328 0.67721 0.68432 0.69101 0.69268 0.69897 0.70172 0.70578 0.70986 0.72073 0.72204 0.72731 0.73111 0.73387 0.73936 0.74384 0.74748 0.75325 0.75731 0.76104 0.77006 0.77770 0.77806 0.78331 0.78776 0.79607 0.79925 0.81009 0.81770 0.82504 0.82867 0.83485 0.83967 0.84291 0.84920 0.85462 0.86835 0.87295 0.88283 0.90219 0.90943 0.91429 0.92658 0.93459 0.93655 0.94343 0.95071 0.96647 0.97627 0.98127 0.98706 0.99874 1.00518 1.01730 1.02249 1.04047 1.04335 1.04546 1.05727 1.05910 1.06747 1.07447 1.07569 1.08261 1.08732 1.09769 1.10839 1.11886 1.12550 1.13588 1.14864 1.15394 1.16565 1.16944 1.18545 1.18836 1.20643 1.21573 1.22296 1.23523 1.26817 1.27587 1.28309 1.29279 1.30774 1.31447 1.32292 1.34420 1.35285 1.36165 1.38200 1.38829 1.40329 1.40656 1.42785 1.43428 1.44633 1.45083 1.45306 1.46197 1.47008 1.47655 1.47862 1.49349 1.50546 1.51603 1.52807 1.53161 1.53500 1.54281 1.55358 1.55846 1.55954 1.56167 1.57206 1.57427 1.58359 1.59075 1.59622 1.59854 1.60439 1.60777 1.61549 1.62429 1.63330 1.64470 1.65875 1.66142 1.66794 1.67794 1.68078 1.69681 1.70199 1.71514 1.72322 1.72663 1.73817 1.74277 1.74366 1.75660 1.76145 1.77119 1.77267 1.77984 1.78673 1.79494 1.80864 1.81229 1.81753 1.82445 1.83658 1.84956 1.85441 1.86893 1.87641 1.89257 1.89742 1.90572 1.91202 1.92182 1.92380 1.93757 1.94222 1.94701 1.95332 1.95606 1.96765 1.97590 1.97875 1.98721 1.99588 2.00243 2.01473 2.02270 2.03369 2.03797 2.04354 2.07385 2.07722 2.09084 2.11561 2.11811 2.12992 2.13346 2.14611 2.15307 2.16092 2.17266 2.19349 2.21082 2.21802 2.23686 2.24095 2.24827 2.27796 2.28322 2.30613 2.32175 2.34517 2.36580 2.38478 2.40914 2.40988 2.41338 2.42353 2.43564 2.44360 2.46040 2.46201 2.48255 2.48906 2.49759 2.50765 2.52628 2.53389 2.54293 2.55152 2.56890 2.57328 2.57997 2.58830 2.60794 2.61511 2.63065 2.63449 2.64650 2.65469 2.66760 2.68400 2.69062 2.70511 2.71365 2.71767 2.72458 2.73858 2.74217 2.75406 2.76040 2.76867 2.77388 2.78400 2.79103 2.79797 2.80344 2.81714 2.82618 2.83088 2.84029 2.84698 2.85450 2.85874 2.86425 2.87078 2.88603 2.89060 2.89928 2.92143 2.92418 2.92925 2.93655 2.97153 2.97998 3.00070 3.00710 3.02872 3.03873 3.04782 3.04842 3.06581 3.08302 3.10247 3.11449 3.12467 3.15003 3.15954 3.17215 3.18593 3.19465 3.20475 3.22722 3.23443 3.24009 3.27672 3.28398 3.29887 3.32602 3.36692 3.38104 3.39031 3.40338 3.41236 3.44762 3.45429 3.54599 3.55992 3.57582 3.58814 3.59377 3.61925 3.65137 3.66987 3.69301 3.78157 3.79238 3.79458 3.81038 3.82055 3.83474 3.85735 3.86863 3.88977 4.00387 4.03204 4.03851 4.04657 4.05157 4.06819 4.09696 4.12472 4.12806 4.15259 4.18147 4.22458 4.25095 4.32097 4.35970 4.39387 4.39729 4.73303 4.85465 4.85901 5.05389 5.09764 5.13011 5.20240 5.26101 5.42279 5.48849 5.50447 5.65165 5.83663 5.84440 5.89871 23.62805 23.66467 23.85766 23.88018 23.92523 23.93171 23.93890 23.94823 23.96678 23.98226 24.00811 24.01246 24.08130 24.09123 24.10256 24.10886 24.18943 24.19952 35.60164 49.92677 49.93844 50.00126 50.05043 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 O O O O N C 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 -0.015148 0.013976 0.258622 -0.187139 -0.342004 0.847337 -0.572377 0.469379 -0.247260 -0.199370 -0.289684 0.606953 0.318691 -0.362915 -0.367964 -0.361439 -0.059555 -0.512507 -0.305896 -0.219746 -0.796954 -0.204793 -0.282709 0.144156 0.224320 0.110005 0.123612 0.127189 0.128259 0.134501 0.110208 0.188801 0.133919 0.157855 0.119875 0.118256 0.166209 0.170133 0.160451 0.156073 0.153057 0.185624 -0.00000 1.60200455e-01 -2.26440148e-01 3.11692191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4072 -0.5756 0.7922 1.0605 -134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1221 -5.8528 6.7579 -0.9051 6.9964 2.6452 0.1221 13.9429 70.6384 20.7447 -11.4082 -15.2069 36.8622 -9.7085 -1.7463 -7.7818 -15.2424 -3796.4740 -2679.7962 -1393.5556 89.2370 23.5388 -14.9282 -22.7857 55.9779 -22.1397 -1078.1685 -878.2223 -764.1388 -19.6501 11.5924 23.7907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1053.2722084 6.501E-9 1.04E-5 -3.4856761,4.3630507,-0.8773746,5.690241,2.2013056,-0.2151469 C01 [X(C18H19N1O4)] 0.1608329 -0.2409875 0.3002485 0.000011079 -0.000005744 0.000023799 -0.000000745 -0.000028791 0.000008255 0.000004679 -0.000036038 0.000007813 0.000026343 -0.000000687 0.000018350 -0.000027481 0.000030494 -0.000024743 0.000008531 -0.000016152 -0.000025818 -0.000025165 -0.000007423 -0.000002155 0.000004462 0.000013925 0.000003184 -0.000001595 0.000000205 0.000020606 -0.000002834 -0.000003985 -0.000015617 0.000000748 -0.000001916 -0.000003841 -0.000002152 -0.000001493 -0.000002505 0.000005365 -0.000005119 0.000019395 0.000002890 0.000002888 -0.000001845 0.000007525 0.000004669 -0.000004523 -0.000002907 0.000016673 0.000000568 -0.000004437 0.000006677 0.000002633 0.000009451 -0.000012400 -0.000005053 0.000002815 0.000005784 -0.000000144 -0.000005224 0.000001124 -0.000001597 -0.000021626 0.000015984 -0.000014285 -0.000011050 0.000031024 -0.000022600 0.000010560 0.000001867 0.000015835 0.000000677 0.000000722 0.000004803 0.000007280 -0.000004796 -0.000007602 -0.000000433 0.000001895 -0.000000338 -0.000002081 -0.000001734 -0.000000452 0.000002038 0.000000350 0.000001745 0.000000032 0.000000613 -0.000000473 -0.000002906 -0.000001252 -0.000001272 0.000000272 -0.000002380 0.000000103 0.000002477 0.000005549 0.000000412 -0.000002186 0.000000272 -0.000002079 -0.000002484 0.000001689 0.000007315 0.000001293 0.000000977 -0.000000211 -0.000001162 0.000000381 -0.000000780 0.000004828 -0.000004348 0.000003126 0.000002146 -0.000000944 0.000006481 -0.000000966 -0.000003904 0.000000211 0.000001757 0.000001458 0.000001965 0.000000952 -0.000003997 -0.000007639 -0.000000767 -0.000002115 -0.000001030 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4248,.2537,-1.6051;-.1288,3.1398,.4706;.3142,-.432,2.2017;-1.8772,2.3619,-.7153;.1655,.8158,1.6446;-1.7029,-.7991,-.8823;-.8436,-.2611,-2.0104;-1.6838,-.2554,.4115;-2.5726,-1.857,-1.1569;1.3967,-.5955,-1.1364;-2.5217,-.7882,1.3961;2.5881,.0362,-.7313;-.7866,.8741,.786;-3.4203,-2.3686,-.1789;-3.3927,-1.8326,1.1065;1.2521,-1.9797,-1.0472;3.6199,-.7665,-.2485;2.7146,1.534,-.8152;2.3021,-2.7547,-.5524;3.4895,-2.1537,-.1526;-1.0001,2.1904,.1018;-.2685,4.4033,-.205;1.5244,-.4775,2.9686;-.7108,-1.028,-2.7819;-1.342,.5988,-2.4607;-2.5823,-2.289,-2.153;-2.4846,-.3737,2.3962;-4.0895,-3.1877,-.4167;-4.0398,-2.2287,1.8805;.3265,-2.459,-1.3326;4.5459,-.2914,.06;2.0202,2.0196,-.1249;3.7298,1.851,-.568;2.4716,1.8925,-1.8194;2.1792,-3.8295,-.4802;4.3078,-2.7526,.2301;-1.259,4.8255,-.0283;-.1191,4.2768,-1.2788;.5039,5.042,.2178;1.5242,-1.4588,3.442;1.5292,.3115,3.725;2.3901,-.3818,2.3096; Gaussian 16 GINC-DEPAZ04 APULGAR Optimization kresoxim_methyl CONF1 gas EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4248,.2537,-1.6051;-.1288,3.1398,.4706;.3142,-.432,2.2017;-1.8772,2.3619,-.7153;.1655,.8158,1.6446;-1.7029,-.7991,-.8823;-.8436,-.2611,-2.0104;-1.6838,-.2554,.4115;-2.5726,-1.857,-1.1569;1.3967,-.5955,-1.1364;-2.5217,-.7882,1.3961;2.5881,.0362,-.7313;-.7866,.8741,.786;-3.4203,-2.3686,-.1789;-3.3927,-1.8326,1.1065;1.2521,-1.9797,-1.0472;3.6199,-.7665,-.2485;2.7146,1.534,-.8152;2.3021,-2.7547,-.5524;3.4895,-2.1537,-.1526;-1.0001,2.1904,.1018;-.2685,4.4033,-.205;1.5244,-.4775,2.9686;-.7108,-1.028,-2.7819;-1.3419,.5988,-2.4607;-2.5823,-2.289,-2.153;-2.4846,-.3737,2.3962;-4.0895,-3.1877,-.4167;-4.0398,-2.2287,1.8805;.3265,-2.459,-1.3326;4.5459,-.2914,.06;2.0202,2.0196,-.1249;3.7298,1.851,-.568;2.4716,1.8925,-1.8194;2.1792,-3.8295,-.4802;4.3078,-2.7526,.2301;-1.259,4.8255,-.0283;-.1191,4.2768,-1.2788;.5039,5.042,.2178;1.5242,-1.4588,3.442;1.5292,.3115,3.725;2.3901,-.3818,2.3096; Optimization kresoxim_methyl CONF1 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas/CONF1/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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4277 1.3731 1.3404 1.4395 1.3746 1.4335 1.2109 1.2834 1.5167 1.4035 1.3968 1.0959 1.0911 1.3984 1.4903 1.3917 1.0857 1.408 1.3946 1.3904 1.0833 1.3936 1.5055 1.4988 1.3929 1.0841 1.0838 1.3957 1.0806 1.3966 1.0855 1.093 1.0919 1.0936 1.3896 1.0841 1.0838 1.0912 1.0915 1.0878 1.0895 1.0929 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 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 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.1801 115.4332 109.6926 113.1157 122.7188 118.3714 118.8886 114.8414 110.154 103.8145 110.121 109.1325 108.4408 119.5596 122.2353 118.2031 121.296 119.1597 119.5439 114.8065 124.2166 120.9763 120.9899 118.9292 120.0809 117.8853 120.0989 122.0137 125.4756 116.8028 117.7204 119.6714 119.9674 120.3576 119.581 119.9842 120.4336 119.7228 120.8055 119.4526 121.7898 118.5547 119.6555 110.6904 110.7552 111.0176 108.584 107.0469 108.6294 120.3093 119.2638 120.4266 119.3145 120.1756 120.5099 123.7938 113.8192 122.3843 110.5945 110.2896 105.3123 109.1651 110.756 110.6851 105.1183 110.5529 110.0907 110.4576 109.9511 110.5425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 68.8203 -56.1892 -172.1172 -178.1938 1.5268 -1.8175 177.6098 60.0137 -60.8386 179.71 170.2445 175.2319 56.026 -66.3978 1.0371 -178.5498 32.9641 157.9908 -83.0831 -148.73 -23.7032 95.2228 178.856 -1.6675 0.5584 -179.9651 -177.8611 2.3751 0.5111 -179.2527 -1.2242 178.809 179.2782 -0.6886 -115.7905 63.7929 63.6928 -116.7237 -0.9307 179.7555 178.8322 -0.4815 -179.7994 0.7266 0.4701 -179.004 -179.8474 -1.4483 -0.1432 178.2559 0.8086 -179.5865 -179.225 0.3799 -0.5075 179.5521 178.9558 -0.9846 65.6511 -173.8556 -53.0871 -113.8006 6.6927 127.4612 1.3071 -179.2564 -178.3128 1.1236 0.2665 -179.3366 179.5775 -0.0255 -0.1645 179.6011 -178.5854 1.1802 0.214 -179.7906 -179.8463 0.1492 0.1315 -179.864 -179.6314 0.3732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00299 0.00304 0.00463 0.00578 0.01029 0.01325 0.01600 0.01680 0.01691 0.01710 0.01748 0.01866 0.01937 0.02074 0.02153 0.02203 0.02355 0.02404 0.02457 0.02666 0.02707 0.02738 0.02829 0.02945 0.03176 0.04310 0.04597 0.05232 0.05659 0.05889 0.05947 0.06756 0.08122 0.08305 0.08371 0.08430 0.08499 0.10296 0.10644 0.11083 0.11102 0.11775 0.11906 0.12165 0.12243 0.12251 0.12528 0.12596 0.12722 0.12976 0.14783 0.15148 0.15657 0.17507 0.17727 0.18557 0.18587 0.18657 0.18774 0.18838 0.18989 0.19195 0.19297 0.19335 0.19474 0.20177 0.20728 0.22061 0.23280 0.23735 0.24294 0.24373 0.26385 0.28076 0.28809 0.29276 0.30479 0.31214 0.32070 0.33022 0.33093 0.33303 0.33509 0.33584 0.33656 0.34018 0.34132 0.34193 0.34335 0.34605 0.34897 0.35167 0.35451 0.35550 0.35618 0.35666 0.35755 0.35935 0.36197 0.36349 0.36770 0.37125 0.39793 0.40683 0.40978 0.41947 0.45024 0.45652 0.46168 0.46425 0.46503 0.47651 0.47776 0.50372 0.51112 0.59646 0.71561 0.84351 0.94192 Angle between quadratic step and forces= 79.29 degrees. 1 2 0.00066502 0.00000043 0.00000039 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.69800 2.59477 2.53298 2.72034 2.59769 2.70889 2.28830 2.42522 2.86614 2.65232 2.63960 2.07095 2.06180 2.64253 2.81617 2.62995 2.05174 2.66079 2.63535 2.62751 2.04707 2.63356 2.84496 2.83233 2.63225 2.04868 2.04815 2.63757 2.04213 2.63920 2.05137 2.06538 2.06333 2.06653 2.62606 2.04873 2.04813 2.06210 2.06261 2.05559 2.05894 2.06533 2.06391 2.09754 2.01469 1.91450 1.97424 2.14185 2.06597 2.07500 2.00436 1.92255 1.81191 1.92197 1.90472 1.89265 2.08671 2.13341 2.06303 2.11701 2.07973 2.08643 2.00375 2.16799 2.11144 2.11167 2.07571 2.09581 2.05749 2.09612 2.12954 2.18996 2.03859 2.05461 2.08866 2.09383 2.10064 2.08708 2.09412 2.10196 2.08956 2.10845 2.08484 2.12563 2.06917 2.08838 1.93191 1.93304 1.93762 1.89515 1.86832 1.89594 2.09979 2.08155 2.10184 2.08243 2.09746 2.10330 2.16061 1.98652 2.13601 1.93024 1.92492 1.83805 1.90529 1.93306 1.93182 1.83466 1.92951 1.92145 1.92785 1.91901 1.92933 1.20114 -0.98069 -3.00401 -3.11007 0.02665 -0.03172 3.09988 1.04744 -1.06183 3.13653 2.97133 3.05837 0.97784 -1.15886 0.01810 -3.11628 0.57533 2.75746 -1.45007 -2.59583 -0.41370 1.66195 3.12163 -0.02910 0.00975 -3.14098 -3.10426 0.04145 0.00892 -3.12855 -0.02137 3.12081 3.12899 -0.01202 -2.02093 1.11340 1.11165 -2.03721 -0.01624 3.13733 3.12121 -0.00840 -3.13809 0.01268 0.00820 -3.12421 -3.13893 -0.02528 -0.00250 3.11115 0.01411 -3.13438 -3.12807 0.00663 -0.00886 3.13378 3.12337 -0.01718 1.14583 -3.03435 -0.92654 -1.98620 0.11681 2.22462 0.02281 -3.12862 -3.11215 0.01961 0.00465 -3.13001 3.13422 -0.00045 -0.00287 3.13463 -3.11690 0.02060 0.00373 -3.13794 -3.13891 0.00260 0.00229 -3.13922 -3.13516 0.00651 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00002 0.00011 0.00015 0.00005 -0.00004 -0.00004 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00006 -0.00003 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00010 -0.00002 -0.00000 0.00001 0.00013 -0.00002 -0.00002 0.00012 -0.00010 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00000 0.00002 0.00001 -0.00003 0.00000 0.00006 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00007 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00005 0.00007 0.00003 0.00002 0.00004 -0.00003 -0.00004 0.00001 0.00002 -0.00000 0.00054 0.00061 0.00064 -0.00040 -0.00055 0.00007 0.00002 -0.00005 -0.00009 -0.00007 -0.00037 -0.00139 -0.00141 -0.00137 -0.00002 0.00005 -0.00026 -0.00035 -0.00029 -0.00025 -0.00034 -0.00028 -0.00004 -0.00019 -0.00006 -0.00021 0.00001 -0.00003 0.00002 -0.00002 0.00004 0.00002 0.00018 0.00016 0.00017 0.00010 0.00003 -0.00004 0.00003 0.00003 0.00007 0.00007 -0.00015 -0.00005 -0.00001 0.00010 0.00013 0.00012 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 -0.00008 -0.00010 0.00132 0.00130 0.00136 0.00142 0.00141 0.00147 -0.00024 -0.00029 -0.00018 -0.00023 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00004 -0.00005 -0.00002 0.00011 0.00015 0.00005 -0.00004 -0.00004 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 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2.22609 0.02257 -3.12891 -3.11232 0.01938 0.00461 -3.13005 3.13417 -0.00049 -0.00283 3.13465 -3.11685 0.02064 0.00372 -3.13796 -3.13891 0.00260 0.00228 -3.13923 -3.13516 0.00651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004128 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.560889e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2036.8307982068 42 42 42 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 -0.0504991537 0.000000 3.597811 0.000000 3.869586 3.993823 0.000000 3.245856 2.251342 4.595327 0.000000 3.308040 2.620210 1.374639 3.483076 0.000000 2.481565 4.452296 3.703344 3.170154 3.533271 0.000000 1.427722 4.269935 4.371665 3.102514 3.941664 1.516693 0.000000 2.961782 3.734828 2.688489 2.856107 2.467350 1.403547 2.563504 0.000000 3.693368 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5.517738 4.108634 5.975741 4.108768 4.352098 3.883925 3.454200 6.158994 5.429706 4.296282 3.850222 4.447537 4.264823 4.051346 4.659359 6.091611 0.000000 2.077874 5.318650 5.122666 4.137957 4.874515 2.155208 1.095898 3.426549 2.606502 2.708552 4.559868 4.027421 4.043882 3.989211 4.791569 2.787068 5.024117 4.708040 4.126732 5.081687 4.330958 6.027817 6.194187 0.000000 1.993164 4.064619 5.054022 2.538034 4.378643 2.139041 1.091057 3.015973 3.040615 3.268060 4.265039 4.330372 3.305295 4.281531 4.779352 3.921137 5.601578 4.476398 5.307228 6.020521 3.035849 4.551332 6.233144 1.774218 0.000000 3.975994 6.509589 5.549903 4.918829 5.622424 2.146576 2.675006 3.394041 1.085732 4.442245 3.853881 5.844672 4.676202 2.146116 3.389620 4.002572 6.664236 6.668023 5.161002 6.394284 5.258525 7.344022 6.810138 2.342607 3.157895 0.000000 4.986862 4.647804 2.806190 4.187310 3.000483 3.397196 4.703598 2.143451 3.851405 5.252954 1.083261 5.973386 2.651968 3.389169 2.148623 5.329103 6.664331 6.401953 6.105459 6.734622 3.747315 5.873363 4.051005 5.512454 5.083410 4.936975 0.000000 5.799549 7.517399 5.817430 5.981704 6.195307 3.408511 4.651924 3.882203 2.149292 6.110293 3.391425 7.421741 5.371511 1.084116 2.154515 5.512625 8.082384 8.291545 6.407687 7.653797 6.223857 8.501009 7.093803 4.655472 5.105297 2.468617 4.290348 0.000000 6.184217 6.790024 4.721085 5.699851 5.197041 3.890757 5.406110 3.406244 3.393646 6.428417 2.148072 7.475268 4.626912 2.155081 1.083832 6.052854 8.083363 8.188255 6.812867 7.799318 5.650810 7.909175 5.933900 5.853309 5.841150 4.289195 2.475038 2.489836 0.000000 2.728122 5.899589 4.074321 5.336505 4.428757 2.660210 2.580570 3.455294 2.966161 2.157823 4.283705 3.420839 4.103227 3.921445 4.491553 1.080650 3.858259 4.681335 2.144571 3.389755 5.043212 6.979655 4.884919 2.285608 3.661420 3.027034 5.114234 4.568494 5.426027 0.000000 4.478060 5.813364 4.744879 6.992743 4.788023 6.339874 5.773644 6.239744 7.389571 3.382536 7.209987 2.137013 5.506483 8.236019 8.154250 3.863378 1.085536 2.729845 3.387869 2.151542 6.076196 6.729703 4.198147 6.020998 6.466334 7.726508 7.408993 9.120643 8.987860 4.943790 0.000000 2.802563 2.495588 3.785951 3.956793 2.831936 4.730792 4.118050 4.379851 6.098160 2.872405 5.552148 2.150291 3.165466 6.989852 6.756865 4.175503 3.214989 1.092950 4.801680 4.424424 3.033692 3.305552 4.006333 4.879154 4.333481 6.622700 5.690078 8.033015 7.667668 4.938070 3.428408 0.000000 3.814396 4.198633 4.954725 5.632206 4.321016 6.052801 5.240033 5.890971 7.336014 3.428129 7.064332 2.150284 4.815138 8.311448 8.191627 4.587291 2.639228 1.091870 4.821987 4.033355 4.789172 4.757303 4.774221 5.736680 5.556366 7.713262 7.235641 9.303376 9.110742 5.544638 2.377083 1.774079 0.000000 2.630708 3.682611 5.121170 4.511258 4.298368 5.054616 3.957914 5.182425 6.319956 2.795022 6.516027 2.154834 4.294264 7.454007 7.538357 4.132502 3.294973 1.093560 4.819860 4.492930 3.978981 4.051880 5.425775 4.425344 4.077739 6.567935 6.889881 8.415667 8.548174 4.875822 3.550321 1.758173 1.775079 0.000000 4.584312 7.402824 4.713108 7.405625 5.490771 4.941293 4.920656 5.337795 5.189273 3.391380 5.905002 3.895365 5.702847 5.794769 6.127888 2.145426 3.392786 5.400573 1.084143 2.152315 6.832700 8.593299 4.853788 4.636652 5.994207 5.276683 6.478258 6.301827 6.841877 2.457147 4.290771 5.861967 5.888967 5.883898 0.000000 5.242439 7.379816 5.022045 8.081241 5.647406 6.417369 6.145303 6.493692 7.075722 3.872311 7.201461 3.414584 6.278099 7.748392 7.804581 3.400932 2.155658 4.691072 2.152925 1.083822 7.254224 8.505165 4.519213 6.101865 7.098699 7.305273 7.515867 8.433396 8.525266 4.287060 2.478502 5.303997 4.707896 5.399010 2.488947 0.000000 5.120818 2.090005 5.923678 2.631281 4.572260 5.706351 5.474916 5.117614 6.903344 6.137490 5.927680 6.183184 4.062087 7.513275 7.083188 7.324954 7.424494 5.219516 8.391485 8.442392 2.651042 1.091215 6.697113 6.492028 4.877374 7.542002 5.866189 8.507281 7.819129 7.568297 7.738800 4.317010 5.833317 5.072247 9.323902 9.406631 0.000000 4.072760 2.086459 5.871487 2.659964 4.539296 5.331980 4.653224 5.083925 6.607460 5.104668 6.211419 5.060739 4.035771 7.501253 7.330139 6.409183 6.362129 3.970887 7.472125 7.459364 2.652420 1.091484 6.583690 5.545305 4.052172 7.066901 6.381848 8.498549 8.226446 6.750708 6.665141 3.317179 4.604790 3.562119 8.463572 8.443164 1.778793 0.000000 5.124086 2.020536 5.825503 3.704498 4.473316 6.340200 5.907880 5.734628 7.677981 5.866225 6.673365 5.504740 4.399990 8.394833 7.951944 7.173845 6.607971 4.273210 8.038396 7.799299 3.226022 1.087773 6.250845 6.878830 5.506676 8.299902 6.557888 9.446112 8.733425 7.661562 6.693923 3.398807 4.605032 4.235659 9.055211 8.673273 1.793130 1.792585 0.000000 5.441901 5.719137 2.014117 6.591681 3.201691 5.435933 6.063820 4.574173 6.171926 4.660878 4.583085 4.558913 4.223318 6.195638 5.456137 4.527540 4.300107 5.338411 4.270860 4.155317 5.553891 7.132865 1.089544 6.627039 6.876788 6.989736 4.282675 7.027946 5.829955 5.023158 4.683160 5.006763 5.647989 6.309614 4.629577 4.442885 7.699508 7.608123 7.327817 0.000000 5.443542 4.619427 2.085521 5.960188 2.538159 5.736487 6.233195 4.650138 6.735031 4.947073 4.800312 4.588612 3.783811 6.849832 5.973139 5.300953 4.617470 4.849066 5.319324 4.995527 4.801592 5.951364 1.092927 7.010783 6.825580 7.630039 4.283177 7.808175 6.392828 5.890785 4.785002 4.240262 5.063805 5.841870 5.937464 5.415124 6.499099 6.593811 5.977401 1.792761 0.000000 4.426137 4.704095 2.079258 5.906604 2.612567 5.207233 5.397590 4.496131 6.230696 3.592725 5.012534 3.075896 3.740326 6.625699 6.082133 3.887992 2.864265 3.679755 3.718818 3.226540 4.794198 6.023962 1.092176 5.996364 6.135583 6.948130 4.875454 7.569050 6.703587 4.673193 3.117153 3.439487 3.880841 4.714639 4.440002 3.690889 6.774864 6.393405 6.111575 1.786627 1.795845 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4631,.2445,-1.5943;-.3645,3.1204,.4028;.208,-.3928,2.2139;-2.0027,2.2205,-.8522;.0117,.8356,1.629;-1.6301,-.926,-.9566;-.7506,-.3525,-2.0512;-1.7071,-.3639,.3272;-2.4198,-2.0389,-1.2545;1.4604,-.5371,-1.0652;-2.5585,-.9329,1.2794;2.5902,.1719,-.6143;-.899,.8234,.7249;-3.2819,-2.5874,-.3096;-3.3496,-2.0326,.9663;1.3953,-1.9261,-.9594;3.6437,-.5593,-.0688;2.6301,1.6734,-.7176;2.4647,-2.6285,-.4016;3.5928,-1.9504,.0444;-1.1579,2.1144,.0088;-.5469,4.3633,-.3003;1.3798,-.3534,3.0387;-.5342,-1.1207,-2.8022;-1.2773,.4688,-2.5395;-2.3547,-2.4847,-2.2423;-2.5954,-.5028,2.2729;-3.8881,-3.4491,-.5652;-4.0087,-2.4565,1.715;.5154,-2.465,-1.2806;4.5232,-.0243,.2755;1.8748,2.1253,-.0697;3.611,2.0552,-.4274;2.4153,2.0021,-1.7382;2.4036,-3.7076,-.317;4.426,-2.4927,.476;-1.5686,4.7268,-.1786;-.3379,4.231,-1.3634;.1639,5.054,.1481;1.4156,-1.3261,3.5282;1.3,.445,3.7807;2.2693,-.2144,2.4204; 0.3163782 0.2741862 0.2083441 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.34D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.27220840002 -1053.27220840 1 1.048975231817e+03 -6.531038549526e+03 2.392010810256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 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= 830000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.83% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.55D+02 5.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 8.16D+01 1.47D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 6.76D-01 6.53D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.89D-03 5.39D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 9.32D-06 2.46D-04. 116 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.36D-08 8.23D-06. 46 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.69D-11 4.95D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.80D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 795 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.657 17.139 242.711 20.228 -4.719 200.279 360.875 27.793 374.614 49.916 -8.060 341.026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108448.300S Wed May 4 06:55:36 2022 -19.17911 -19.17315 -19.15659 -19.11719 -14.38051 -10.31031 -10.23560 -10.23148 -10.23032 -10.22849 -10.21730 -10.19820 -10.19678 -10.18498 -10.18476 -10.18410 -10.18192 -10.17896 -10.17274 -10.17124 -10.17105 -10.16711 -10.15687 -1.11894 -1.10893 -1.07133 -1.02853 -0.90154 -0.86860 -0.85630 -0.79017 -0.77035 -0.76698 -0.74834 -0.74586 -0.70423 -0.69527 -0.67858 -0.64682 -0.61793 -0.61197 -0.59721 -0.58464 -0.56255 -0.54214 -0.53576 -0.52186 -0.50219 -0.49513 -0.49008 -0.48230 -0.47610 -0.47545 -0.46718 -0.46197 -0.45103 -0.44989 -0.43906 -0.42940 -0.42186 -0.41598 -0.41287 -0.40869 -0.39688 -0.38785 -0.38442 -0.37974 -0.37380 -0.37095 -0.36454 -0.36060 -0.35616 -0.35058 -0.32785 -0.32557 -0.31415 -0.29941 -0.28299 -0.27520 -0.25997 -0.25723 -0.24549 -0.22372 -0.06407 -0.02616 -0.02364 -0.00894 -0.00251 0.00151 0.00699 0.00920 0.01350 0.02411 0.02597 0.02939 0.03481 0.03668 0.04390 0.04757 0.05070 0.05198 0.05706 0.06215 0.06316 0.06507 0.07122 0.07421 0.07857 0.08175 0.08464 0.08977 0.09303 0.10156 0.10526 0.10647 0.10947 0.10967 0.11783 0.11909 0.12172 0.12746 0.13026 0.13136 0.13667 0.13972 0.14045 0.14207 0.14319 0.14887 0.15508 0.15807 0.16071 0.16202 0.16637 0.16835 0.17027 0.17280 0.17361 0.17811 0.18385 0.18933 0.19011 0.19166 0.19238 0.19502 0.19690 0.20075 0.20241 0.20566 0.20610 0.20991 0.21223 0.21626 0.21883 0.22123 0.22520 0.22754 0.23147 0.23427 0.23469 0.23769 0.24140 0.24357 0.24965 0.25068 0.25636 0.25696 0.25783 0.26230 0.26388 0.26918 0.27121 0.27320 0.27885 0.28464 0.28717 0.28928 0.29455 0.29856 0.30218 0.30421 0.30889 0.31348 0.31776 0.31974 0.32122 0.32642 0.33257 0.33460 0.33742 0.34105 0.34459 0.34930 0.34995 0.35419 0.35973 0.36264 0.36570 0.37025 0.37455 0.38059 0.38258 0.38665 0.39220 0.39737 0.40624 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2.44360 2.46040 2.46201 2.48255 2.48906 2.49759 2.50765 2.52628 2.53389 2.54293 2.55152 2.56890 2.57328 2.57997 2.58830 2.60794 2.61511 2.63065 2.63449 2.64650 2.65469 2.66760 2.68400 2.69062 2.70511 2.71365 2.71767 2.72458 2.73858 2.74217 2.75406 2.76040 2.76867 2.77388 2.78400 2.79103 2.79797 2.80344 2.81714 2.82618 2.83088 2.84029 2.84698 2.85450 2.85874 2.86425 2.87078 2.88603 2.89060 2.89928 2.92143 2.92418 2.92925 2.93655 2.97153 2.97998 3.00070 3.00710 3.02872 3.03873 3.04782 3.04842 3.06581 3.08302 3.10247 3.11449 3.12467 3.15003 3.15954 3.17215 3.18593 3.19465 3.20475 3.22722 3.23443 3.24009 3.27672 3.28398 3.29887 3.32602 3.36692 3.38104 3.39031 3.40338 3.41236 3.44762 3.45429 3.54599 3.55992 3.57582 3.58814 3.59377 3.61925 3.65137 3.66987 3.69301 3.78157 3.79238 3.79458 3.81038 3.82055 3.83474 3.85735 3.86863 3.88977 4.00387 4.03204 4.03851 4.04657 4.05157 4.06819 4.09696 4.12472 4.12806 4.15258 4.18147 4.22458 4.25095 4.32097 4.35970 4.39387 4.39729 4.73303 4.85465 4.85901 5.05389 5.09764 5.13011 5.20240 5.26101 5.42279 5.48849 5.50447 5.65165 5.83663 5.84440 5.89871 23.62805 23.66467 23.85766 23.88018 23.92523 23.93171 23.93890 23.94823 23.96678 23.98226 24.00811 24.01246 24.08130 24.09123 24.10256 24.10886 24.18943 24.19952 35.60164 49.92677 49.93844 50.00126 50.05043 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 O O O O N C 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 -0.015148 0.013976 0.258622 -0.187139 -0.342004 0.847337 -0.572377 0.469379 -0.247260 -0.199370 -0.289684 0.606954 0.318690 -0.362915 -0.367964 -0.361440 -0.059555 -0.512507 -0.305896 -0.219746 -0.796954 -0.204793 -0.282709 0.144156 0.224320 0.110005 0.123612 0.127189 0.128259 0.134501 0.110208 0.188801 0.133919 0.157855 0.119875 0.118256 0.166209 0.170133 0.160451 0.156073 0.153057 0.185624 -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 O O O O N C C C C C C C C C C C C C C C C C C -0.015148 0.013976 0.258622 -0.187139 -0.342004 0.847337 -0.203901 0.469379 -0.137255 -0.199370 -0.166072 0.606954 0.318690 -0.235726 -0.239705 -0.226939 0.050653 -0.031932 -0.186021 -0.101490 -0.796954 0.292000 0.212044 0.00000 1.60202180e-01 -2.26439051e-01 3.11694202e-01 2.45656653e+02 1.71386945e+01 2.42710981e+02 2.02278364e+01 -4.71860940e+00 2.00279199e+02 -5.3353 -1.4709 -0.0007 -0.0006 -0.0004 3.5470 32.6233 47.0385 49.1079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6206 47.0372 49.1073 65.2725 73.4049 76.1722 94.9148 112.9095 120.6311 134.3070 150.8476 157.2531 172.1328 172.8421 190.4535 212.4415 240.3455 269.1484 283.6660 300.7101 305.6859 328.2339 349.2928 372.3988 408.9699 433.3439 451.3639 455.9609 505.1119 514.5415 535.6809 557.8244 585.7850 610.4180 625.1964 653.3090 715.3046 725.8852 746.8107 760.9113 762.2605 766.3588 800.3859 806.3172 830.4068 854.9093 855.8509 881.3736 934.3966 939.4650 961.2415 981.8649 983.5549 999.6991 1014.0239 1028.2772 1044.2492 1046.5113 1067.8672 1071.9792 1077.7694 1099.8940 1133.9139 1148.9437 1172.5699 1173.7536 1194.3281 1195.5813 1204.0654 1207.2241 1215.6783 1218.4756 1232.5783 1248.1074 1286.3490 1308.3758 1319.0337 1330.3135 1344.3803 1349.1227 1407.0026 1422.6933 1460.1253 1470.7630 1471.4982 1476.4074 1479.5970 1483.2656 1484.0597 1496.1150 1497.2467 1500.0311 1508.3731 1520.8743 1525.7641 1613.1385 1624.7319 1639.4339 1643.3304 1654.7538 1758.4877 3019.2726 3027.4481 3029.0780 3043.8577 3088.0286 3095.6472 3104.9574 3105.1451 3116.4371 3137.1467 3150.3345 3152.2515 3153.3784 3166.8851 3168.3054 3181.2505 3184.5727 3192.7443 3213.5891 4.4695 5.0220 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0.3830 0.6278 0.3690 0.4145 0.7794 0.6624 0.8012 0.6499 1.2729 1.4930 1.5254 1.3932 1.4800 0.7006 0.5929 1.2356 0.5622 0.9585 2.0260 2.0574 1.9139 1.6570 0.6340 0.6455 2.8322 0.7094 0.8432 0.7411 2.4970 0.7785 0.9535 1.2250 3.4387 5.7174 1.0173 1.7515 1.6065 3.4213 1.5797 1.4219 1.0357 1.0332 0.9684 0.9489 1.4707 1.8153 1.4800 2.1900 2.7094 2.3820 1.5316 1.6410 2.8510 2.1974 4.8862 3.0262 1.5604 1.4901 1.4282 1.7628 1.8870 2.5176 1.4147 1.3938 1.3550 1.3905 1.4983 1.4053 1.7951 3.1155 3.0040 9.4236 9.0976 9.3220 9.0035 19.1986 20.8707 5.7368 5.5628 5.5986 5.6218 6.1753 6.1872 6.2891 6.2647 6.3346 6.4041 6.3606 6.3660 6.4814 6.4343 6.4357 6.5160 6.5473 6.5890 6.6435 0.1315 0.0457 1.3718 2.0323 0.0758 1.0638 2.0907 0.3366 0.5230 0.3485 1.0538 0.9352 0.6873 0.2616 0.7049 1.1522 18.4259 3.9616 2.2678 1.7642 2.7285 5.6576 3.4746 19.6287 3.6003 3.7275 3.3693 2.9319 3.0136 3.4562 1.0850 0.1478 0.3435 15.3733 4.9388 8.0575 3.6222 13.9678 16.9468 27.6075 49.2051 32.8713 16.1935 14.4342 4.1222 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Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction kresoxim_methyl CONF1 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2036.8307982068 42 42 42 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 -0.0504991537 0.000000 3.597811 0.000000 3.869586 3.993823 0.000000 3.245856 2.251342 4.595327 0.000000 3.308040 2.620210 1.374639 3.483076 0.000000 2.481565 4.452296 3.703344 3.170154 3.533271 0.000000 1.427722 4.269935 4.371665 3.102514 3.941664 1.516693 0.000000 2.961782 3.734828 2.688489 2.856107 2.467350 1.403547 2.563504 0.000000 3.693368 5.795654 4.652414 4.298605 4.742352 1.396814 2.502968 2.411493 0.000000 1.373092 4.343090 3.513045 4.431977 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8.987860 4.943790 0.000000 2.802563 2.495588 3.785951 3.956793 2.831936 4.730792 4.118050 4.379851 6.098160 2.872405 5.552148 2.150291 3.165466 6.989852 6.756865 4.175503 3.214989 1.092950 4.801680 4.424424 3.033692 3.305552 4.006333 4.879154 4.333481 6.622700 5.690078 8.033015 7.667668 4.938070 3.428408 0.000000 3.814396 4.198633 4.954725 5.632206 4.321016 6.052801 5.240033 5.890971 7.336014 3.428129 7.064332 2.150284 4.815138 8.311448 8.191627 4.587291 2.639228 1.091870 4.821987 4.033355 4.789172 4.757303 4.774221 5.736680 5.556366 7.713262 7.235641 9.303376 9.110742 5.544638 2.377083 1.774079 0.000000 2.630708 3.682611 5.121170 4.511258 4.298368 5.054616 3.957914 5.182425 6.319956 2.795022 6.516027 2.154834 4.294264 7.454007 7.538357 4.132502 3.294973 1.093560 4.819860 4.492930 3.978981 4.051880 5.425775 4.425344 4.077739 6.567935 6.889881 8.415667 8.548174 4.875822 3.550321 1.758173 1.775079 0.000000 4.584312 7.402824 4.713108 7.405625 5.490771 4.941293 4.920656 5.337795 5.189273 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4.035771 7.501253 7.330139 6.409183 6.362129 3.970887 7.472125 7.459364 2.652420 1.091484 6.583690 5.545305 4.052172 7.066901 6.381848 8.498549 8.226446 6.750708 6.665141 3.317179 4.604790 3.562119 8.463572 8.443164 1.778793 0.000000 5.124086 2.020536 5.825503 3.704498 4.473316 6.340200 5.907880 5.734628 7.677981 5.866225 6.673365 5.504740 4.399990 8.394833 7.951944 7.173845 6.607971 4.273210 8.038396 7.799299 3.226022 1.087773 6.250845 6.878830 5.506676 8.299902 6.557888 9.446112 8.733425 7.661562 6.693923 3.398807 4.605032 4.235659 9.055211 8.673273 1.793130 1.792585 0.000000 5.441901 5.719137 2.014117 6.591681 3.201691 5.435933 6.063820 4.574173 6.171926 4.660878 4.583085 4.558913 4.223318 6.195638 5.456137 4.527540 4.300107 5.338411 4.270860 4.155317 5.553891 7.132865 1.089544 6.627039 6.876788 6.989736 4.282675 7.027946 5.829955 5.023158 4.683160 5.006763 5.647989 6.309614 4.629577 4.442885 7.699508 7.608123 7.327817 0.000000 5.443542 4.619427 2.085521 5.960188 2.538159 5.736487 6.233195 4.650138 6.735031 4.947073 4.800312 4.588612 3.783811 6.849832 5.973139 5.300953 4.617470 4.849066 5.319324 4.995527 4.801592 5.951364 1.092927 7.010783 6.825580 7.630039 4.283177 7.808175 6.392828 5.890785 4.785002 4.240262 5.063805 5.841870 5.937464 5.415124 6.499099 6.593811 5.977401 1.792761 0.000000 4.426137 4.704095 2.079258 5.906604 2.612567 5.207233 5.397590 4.496131 6.230696 3.592725 5.012534 3.075896 3.740326 6.625699 6.082133 3.887992 2.864265 3.679755 3.718818 3.226540 4.794198 6.023962 1.092176 5.996364 6.135583 6.948130 4.875454 7.569050 6.703587 4.673193 3.117153 3.439487 3.880841 4.714639 4.440002 3.690889 6.774864 6.393405 6.111575 1.786627 1.795845 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4631,.2445,-1.5943;-.3645,3.1204,.4028;.208,-.3928,2.2139;-2.0027,2.2205,-.8522;.0117,.8356,1.629;-1.6301,-.926,-.9566;-.7506,-.3525,-2.0512;-1.7071,-.3639,.3272;-2.4198,-2.0389,-1.2545;1.4604,-.5371,-1.0652;-2.5585,-.9329,1.2794;2.5902,.1719,-.6143;-.899,.8234,.7249;-3.2819,-2.5874,-.3096;-3.3496,-2.0326,.9663;1.3953,-1.9261,-.9594;3.6437,-.5593,-.0688;2.6301,1.6734,-.7176;2.4647,-2.6285,-.4016;3.5928,-1.9504,.0444;-1.1579,2.1144,.0088;-.5469,4.3633,-.3003;1.3798,-.3534,3.0387;-.5342,-1.1207,-2.8022;-1.2773,.4688,-2.5395;-2.3547,-2.4847,-2.2423;-2.5954,-.5028,2.2729;-3.8881,-3.4491,-.5652;-4.0087,-2.4565,1.715;.5154,-2.465,-1.2806;4.5232,-.0243,.2755;1.8748,2.1253,-.0697;3.611,2.0552,-.4274;2.4153,2.0021,-1.7382;2.4036,-3.7076,-.317;4.426,-2.4927,.476;-1.5686,4.7268,-.1786;-.3379,4.231,-1.3634;.1639,5.054,.1481;1.4156,-1.3261,3.5282;1.3,.445,3.7807;2.2693,-.2144,2.4204; 0.3163782 0.2741862 0.2083441 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.34D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.27220840005 -1053.27220840022 -0.000000000179 -1053.27220839991 0.000000000310 -1053.27220840 3 1.048975231642e+03 -6.531038549346e+03 2.392010810251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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. PT1812.500S Wed May 4 06:56:53 2022 -19.17911 -19.17315 -19.15659 -19.11719 -14.38051 -10.31031 -10.23560 -10.23148 -10.23032 -10.22849 -10.21730 -10.19820 -10.19678 -10.18498 -10.18476 -10.18410 -10.18192 -10.17896 -10.17274 -10.17124 -10.17105 -10.16711 -10.15687 -1.11894 -1.10893 -1.07133 -1.02853 -0.90154 -0.86860 -0.85630 -0.79017 -0.77035 -0.76698 -0.74834 -0.74586 -0.70423 -0.69527 -0.67858 -0.64682 -0.61793 -0.61197 -0.59721 -0.58464 -0.56255 -0.54214 -0.53576 -0.52186 -0.50219 -0.49513 -0.49008 -0.48230 -0.47610 -0.47545 -0.46718 -0.46197 -0.45103 -0.44989 -0.43906 -0.42940 -0.42186 -0.41598 -0.41287 -0.40869 -0.39688 -0.38785 -0.38442 -0.37974 -0.37380 -0.37095 -0.36454 -0.36060 -0.35616 -0.35058 -0.32785 -0.32557 -0.31415 -0.29941 -0.28299 -0.27520 -0.25997 -0.25723 -0.24549 -0.22372 -0.06407 -0.02616 -0.02364 -0.00894 -0.00251 0.00151 0.00699 0.00920 0.01350 0.02411 0.02597 0.02939 0.03481 0.03668 0.04390 0.04757 0.05070 0.05198 0.05706 0.06215 0.06316 0.06507 0.07122 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0.57343 0.57487 0.58135 0.58308 0.58939 0.59468 0.59590 0.60511 0.61195 0.62513 0.62930 0.63182 0.63935 0.64285 0.64953 0.65105 0.66020 0.66136 0.66935 0.67328 0.67721 0.68432 0.69101 0.69268 0.69897 0.70172 0.70578 0.70986 0.72073 0.72204 0.72731 0.73111 0.73387 0.73936 0.74384 0.74748 0.75325 0.75731 0.76104 0.77006 0.77770 0.77806 0.78331 0.78776 0.79607 0.79925 0.81009 0.81770 0.82504 0.82867 0.83485 0.83967 0.84291 0.84920 0.85462 0.86835 0.87295 0.88283 0.90219 0.90943 0.91429 0.92658 0.93459 0.93655 0.94343 0.95071 0.96647 0.97627 0.98127 0.98706 0.99874 1.00518 1.01730 1.02249 1.04047 1.04335 1.04546 1.05727 1.05910 1.06747 1.07447 1.07569 1.08261 1.08732 1.09769 1.10839 1.11886 1.12550 1.13588 1.14864 1.15394 1.16565 1.16944 1.18545 1.18836 1.20643 1.21573 1.22296 1.23523 1.26817 1.27587 1.28309 1.29279 1.30774 1.31447 1.32292 1.34420 1.35285 1.36165 1.38200 1.38829 1.40329 1.40656 1.42785 1.43428 1.44633 1.45083 1.45306 1.46197 1.47008 1.47655 1.47862 1.49349 1.50546 1.51603 1.52807 1.53161 1.53500 1.54281 1.55358 1.55846 1.55954 1.56167 1.57206 1.57427 1.58359 1.59075 1.59622 1.59854 1.60439 1.60777 1.61549 1.62429 1.63330 1.64470 1.65875 1.66142 1.66794 1.67794 1.68078 1.69681 1.70199 1.71514 1.72322 1.72663 1.73817 1.74277 1.74366 1.75660 1.76145 1.77119 1.77267 1.77984 1.78673 1.79494 1.80864 1.81229 1.81753 1.82445 1.83658 1.84956 1.85441 1.86893 1.87641 1.89257 1.89742 1.90572 1.91202 1.92182 1.92380 1.93757 1.94222 1.94701 1.95332 1.95606 1.96765 1.97590 1.97875 1.98721 1.99588 2.00243 2.01473 2.02270 2.03369 2.03797 2.04354 2.07385 2.07722 2.09084 2.11561 2.11811 2.12992 2.13346 2.14611 2.15307 2.16092 2.17266 2.19349 2.21082 2.21802 2.23686 2.24095 2.24827 2.27796 2.28322 2.30613 2.32175 2.34517 2.36580 2.38478 2.40914 2.40988 2.41338 2.42353 2.43564 2.44360 2.46040 2.46201 2.48255 2.48906 2.49759 2.50765 2.52628 2.53389 2.54293 2.55152 2.56890 2.57328 2.57997 2.58830 2.60794 2.61511 2.63065 2.63449 2.64650 2.65469 2.66760 2.68400 2.69062 2.70511 2.71365 2.71767 2.72458 2.73858 2.74217 2.75406 2.76040 2.76867 2.77388 2.78400 2.79103 2.79797 2.80344 2.81714 2.82618 2.83088 2.84029 2.84698 2.85450 2.85874 2.86425 2.87078 2.88603 2.89060 2.89928 2.92143 2.92418 2.92925 2.93655 2.97153 2.97998 3.00070 3.00710 3.02872 3.03873 3.04782 3.04842 3.06581 3.08302 3.10247 3.11449 3.12467 3.15003 3.15954 3.17215 3.18593 3.19465 3.20475 3.22722 3.23443 3.24009 3.27672 3.28398 3.29887 3.32602 3.36692 3.38104 3.39031 3.40338 3.41236 3.44762 3.45429 3.54599 3.55992 3.57582 3.58814 3.59377 3.61925 3.65137 3.66987 3.69301 3.78157 3.79238 3.79458 3.81038 3.82055 3.83474 3.85735 3.86863 3.88977 4.00387 4.03204 4.03851 4.04657 4.05157 4.06819 4.09696 4.12472 4.12806 4.15259 4.18147 4.22458 4.25095 4.32097 4.35970 4.39387 4.39729 4.73303 4.85465 4.85901 5.05389 5.09764 5.13011 5.20240 5.26101 5.42279 5.48849 5.50447 5.65165 5.83663 5.84440 5.89871 23.62805 23.66467 23.85766 23.88018 23.92523 23.93171 23.93890 23.94823 23.96678 23.98226 24.00811 24.01246 24.08130 24.09123 24.10256 24.10886 24.18943 24.19952 35.60164 49.92677 49.93844 50.00126 50.05043 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 O O O O N C 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 -0.015148 0.013976 0.258622 -0.187139 -0.342004 0.847337 -0.572377 0.469379 -0.247260 -0.199370 -0.289684 0.606954 0.318691 -0.362915 -0.367964 -0.361439 -0.059555 -0.512507 -0.305896 -0.219746 -0.796954 -0.204793 -0.282709 0.144156 0.224320 0.110005 0.123612 0.127189 0.128259 0.134501 0.110208 0.188801 0.133919 0.157855 0.119875 0.118256 0.166209 0.170133 0.160451 0.156073 0.153057 0.185624 -0.00000 0.4072 -0.5756 0.7922 1.0605 -134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1221 -5.8528 6.7579 -0.9051 6.9964 2.6452 0.1221 13.9429 70.6384 20.7447 -11.4082 -15.2069 36.8622 -9.7085 -1.7463 -7.7818 -15.2425 -3796.4740 -2679.7962 -1393.5556 89.2370 23.5388 -14.9282 -22.7857 55.9779 -22.1397 -1078.1686 -878.2223 -764.1388 -19.6501 11.5924 23.7907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction kresoxim_methyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2722084 RMSD=7.573e-10 Dipole=0.1608335,-0.2409871,0.3002491 Quadrupole=-3.485676,4.3630497,-0.8773737,5.6902443,2.2013064,-0.2151467 PG=C01[X(C18H19N1O4)] 0 0.4248390596 0.2537464943 -1.6050505479 0 -0.1288030619 3.1397981562 0.4706257465 0 0.3142391695 -0.4320054077 2.2016808837 0 -1.8772472386 2.3618879453 -0.715265548 0 0.1654978413 0.8158396151 1.6445532544 0 -1.7029341532 -0.7990593541 -0.8823159797 0 -0.8436454 -0.2610705773 -2.0103895434 0 -1.6837928907 -0.2554125966 0.4115257341 0 -2.5726123769 -1.8570456132 -1.1569349367 0 1.3967050027 -0.5955217118 -1.1364347105 0 -2.5217270792 -0.7881854941 1.3961296246 0 2.58805368 0.0362338944 -0.7313104701 0 -0.7865988006 0.874051562 0.7859702269 0 -3.4202632629 -2.3686073624 -0.178850588 0 -3.3926545209 -1.832636697 1.1065344109 0 1.2520630763 -1.9796937458 -1.0472091576 0 3.6198799278 -0.7664897037 -0.2484529488 0 2.714641569 1.5340412331 -0.81524738 0 2.3021052921 -2.7547375614 -0.5524162884 0 3.4895333798 -2.1536858126 -0.1525686958 0 -1.000140372 2.1903819183 0.1017967721 0 -0.2684746859 4.4032535455 -0.2049826931 0 1.5244290732 -0.4774510749 2.968649602 0 -0.7108485794 -1.0280061999 -2.7818608303 0 -1.3419503632 0.5987725289 -2.4606868945 0 -2.5822747638 -2.2889983407 -2.1529962677 0 -2.4845889917 -0.373652157 2.3962487745 0 -4.0894988531 -3.1876685935 -0.416696514 0 -4.0397598866 -2.2287229228 1.8805259864 0 0.3265147624 -2.458959342 -1.3326360133 0 4.5459366582 -0.2914386997 0.0599855907 0 2.0202454344 2.0195562073 -0.1248640934 0 3.7298072457 1.8510182862 -0.5679758591 0 2.4715580222 1.8925366833 -1.8193712764 0 2.1792392333 -3.8294712707 -0.48018177 0 4.3077969441 -2.7526038284 0.2300686395 0 -1.2590399804 4.8255400857 -0.0283339016 0 -0.1191393698 4.2768068587 -1.2787828104 0 0.5038817419 5.0419928404 0.2177787014 0 1.5241680477 -1.4587873588 3.4420266207 0 1.5292205952 0.3114977208 3.7249734996 0 2.3900883261 -0.3818278923 2.3096056592 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4248,.2537,-1.6051;-.1288,3.1398,.4706;.3142,-.432,2.2017;-1.8772,2.3619,-.7153;.1655,.8158,1.6446;-1.7029,-.7991,-.8823;-.8436,-.2611,-2.0104;-1.6838,-.2554,.4115;-2.5726,-1.857,-1.1569;1.3967,-.5955,-1.1364;-2.5217,-.7882,1.3961;2.5881,.0362,-.7313;-.7866,.8741,.786;-3.4203,-2.3686,-.1789;-3.3927,-1.8326,1.1065;1.2521,-1.9797,-1.0472;3.6199,-.7665,-.2485;2.7146,1.534,-.8152;2.3021,-2.7547,-.5524;3.4895,-2.1537,-.1526;-1.0001,2.1904,.1018;-.2685,4.4033,-.205;1.5244,-.4775,2.9686;-.7108,-1.028,-2.7819;-1.3419,.5988,-2.4607;-2.5823,-2.289,-2.153;-2.4846,-.3737,2.3962;-4.0895,-3.1877,-.4167;-4.0398,-2.2287,1.8805;.3265,-2.459,-1.3326;4.5459,-.2914,.06;2.0202,2.0196,-.1249;3.7298,1.851,-.568;2.4716,1.8925,-1.8194;2.1792,-3.8295,-.4802;4.3078,-2.7526,.2301;-1.259,4.8255,-.0283;-.1191,4.2768,-1.2788;.5039,5.042,.2178;1.5242,-1.4588,3.442;1.5292,.3115,3.725;2.3901,-.3818,2.3096; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas #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 kresoxim_methyl CONF1 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2036.8307982068 42 42 42 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 -0.0504991537 0.000000 3.597811 0.000000 3.869586 3.993823 0.000000 3.245856 2.251342 4.595327 0.000000 3.308040 2.620210 1.374639 3.483076 0.000000 2.481565 4.452296 3.703344 3.170154 3.533271 0.000000 1.427722 4.269935 4.371665 3.102514 3.941664 1.516693 0.000000 2.961782 3.734828 2.688489 2.856107 2.467350 1.403547 2.563504 0.000000 3.693368 5.795654 4.652414 4.298605 4.742352 1.396814 2.502968 2.411493 0.000000 1.373092 4.343090 3.513045 4.431977 3.352865 3.116692 2.427926 3.464293 4.165014 0.000000 4.333008 4.691663 2.969593 3.846597 3.139393 2.421127 3.833821 1.398365 2.768247 4.669594 0.000000 2.343124 4.296286 3.740577 5.034663 3.481564 4.374139 3.674370 4.431682 5.513451 1.408031 5.596028 0.000000 2.751243 2.380283 2.218528 2.378420 1.283371 2.534196 3.018507 1.490253 3.797844 3.259157 2.479112 3.793726 0.000000 4.867812 6.449656 4.833618 5.004620 5.130613 2.430548 3.799369 2.798118 1.391710 5.221492 2.405341 6.495256 4.287412 0.000000 5.126299 5.981824 4.111225 4.817619 4.468147 2.806949 4.322324 2.427114 2.407563 5.431328 1.390417 6.529871 3.771001 1.392925 0.000000 2.446169 5.515416 3.718890 5.362099 4.030039 3.186392 2.876348 3.704093 3.828214 1.394566 4.650923 2.438981 3.957341 4.768221 5.121878 0.000000 3.617945 5.461573 4.128232 6.342166 4.244996 5.360522 4.825239 5.368959 6.353079 2.400052 6.358023 1.393622 4.814401 7.220474 7.221378 2.777847 0.000000 2.739733 3.509573 4.327716 4.666987 3.614494 4.996282 4.160793 4.904421 6.290570 2.524907 6.140235 1.505489 3.906171 7.298817 7.233729 3.813040 2.536366 0.000000 3.699073 6.457668 4.114820 6.608583 4.705400 4.469212 4.270809 4.802415 4.993412 2.413098 5.561791 2.811279 4.949695 5.747534 6.002722 1.395744 2.404590 4.316583 0.000000 4.159061 6.442181 4.311516 7.036289 4.805928 5.415650 5.080347 5.539400 6.151939 2.788512 6.355966 2.437900 5.322909 6.913188 7.003779 2.415974 1.396602 3.826086 1.389650 0.000000 2.948635 1.340393 3.607495 1.210918 2.372378 3.224772 3.239667 2.558363 4.520923 3.878059 3.586417 4.267266 1.498806 5.169153 4.787306 4.876696 5.496394 3.882185 5.982226 6.252423 0.000000 4.433879 1.439540 5.432432 2.648719 4.059391 5.438797 5.034504 4.907788 6.738443 5.350531 5.881475 5.244772 3.702122 7.469441 7.096964 6.615391 6.468959 4.183752 7.613503 7.557700 2.350798 0.000000 4.760513 4.696572 1.433480 5.762333 2.296198 5.034803 5.517738 4.108634 5.975741 4.108768 4.352098 3.883925 3.454200 6.158994 5.429706 4.296282 3.850222 4.447537 4.264823 4.051346 4.659359 6.091611 0.000000 2.077874 5.318650 5.122666 4.137957 4.874515 2.155208 1.095898 3.426549 2.606502 2.708552 4.559868 4.027421 4.043882 3.989211 4.791569 2.787068 5.024117 4.708040 4.126732 5.081687 4.330958 6.027817 6.194187 0.000000 1.993164 4.064619 5.054022 2.538034 4.378643 2.139041 1.091057 3.015973 3.040615 3.268060 4.265039 4.330372 3.305295 4.281531 4.779352 3.921137 5.601578 4.476398 5.307228 6.020521 3.035849 4.551332 6.233144 1.774218 0.000000 3.975994 6.509589 5.549903 4.918829 5.622424 2.146576 2.675006 3.394041 1.085732 4.442245 3.853881 5.844672 4.676202 2.146116 3.389620 4.002572 6.664236 6.668023 5.161002 6.394284 5.258525 7.344022 6.810138 2.342607 3.157895 0.000000 4.986862 4.647804 2.806190 4.187310 3.000483 3.397196 4.703598 2.143451 3.851405 5.252954 1.083261 5.973386 2.651968 3.389169 2.148623 5.329103 6.664331 6.401953 6.105459 6.734622 3.747315 5.873363 4.051005 5.512454 5.083410 4.936975 0.000000 5.799549 7.517399 5.817430 5.981704 6.195307 3.408511 4.651924 3.882203 2.149292 6.110293 3.391425 7.421741 5.371511 1.084116 2.154515 5.512625 8.082384 8.291545 6.407687 7.653797 6.223857 8.501009 7.093803 4.655472 5.105297 2.468617 4.290348 0.000000 6.184217 6.790024 4.721085 5.699851 5.197041 3.890757 5.406110 3.406244 3.393646 6.428417 2.148072 7.475268 4.626912 2.155081 1.083832 6.052854 8.083363 8.188255 6.812867 7.799318 5.650810 7.909175 5.933900 5.853309 5.841150 4.289195 2.475038 2.489836 0.000000 2.728122 5.899589 4.074321 5.336505 4.428757 2.660210 2.580570 3.455294 2.966161 2.157823 4.283705 3.420839 4.103227 3.921445 4.491553 1.080650 3.858259 4.681335 2.144571 3.389755 5.043212 6.979655 4.884919 2.285608 3.661420 3.027034 5.114234 4.568494 5.426027 0.000000 4.478060 5.813364 4.744879 6.992743 4.788023 6.339874 5.773644 6.239744 7.389571 3.382536 7.209987 2.137013 5.506483 8.236019 8.154250 3.863378 1.085536 2.729845 3.387869 2.151542 6.076196 6.729703 4.198147 6.020998 6.466334 7.726508 7.408993 9.120643 8.987860 4.943790 0.000000 2.802563 2.495588 3.785951 3.956793 2.831936 4.730792 4.118050 4.379851 6.098160 2.872405 5.552148 2.150291 3.165466 6.989852 6.756865 4.175503 3.214989 1.092950 4.801680 4.424424 3.033692 3.305552 4.006333 4.879154 4.333481 6.622700 5.690078 8.033015 7.667668 4.938070 3.428408 0.000000 3.814396 4.198633 4.954725 5.632206 4.321016 6.052801 5.240033 5.890971 7.336014 3.428129 7.064332 2.150284 4.815138 8.311448 8.191627 4.587291 2.639228 1.091870 4.821987 4.033355 4.789172 4.757303 4.774221 5.736680 5.556366 7.713262 7.235641 9.303376 9.110742 5.544638 2.377083 1.774079 0.000000 2.630708 3.682611 5.121170 4.511258 4.298368 5.054616 3.957914 5.182425 6.319956 2.795022 6.516027 2.154834 4.294264 7.454007 7.538357 4.132502 3.294973 1.093560 4.819860 4.492930 3.978981 4.051880 5.425775 4.425344 4.077739 6.567935 6.889881 8.415667 8.548174 4.875822 3.550321 1.758173 1.775079 0.000000 4.584312 7.402824 4.713108 7.405625 5.490771 4.941293 4.920656 5.337795 5.189273 3.391380 5.905002 3.895365 5.702847 5.794769 6.127888 2.145426 3.392786 5.400573 1.084143 2.152315 6.832700 8.593299 4.853788 4.636652 5.994207 5.276683 6.478258 6.301827 6.841877 2.457147 4.290771 5.861967 5.888967 5.883898 0.000000 5.242439 7.379816 5.022045 8.081241 5.647406 6.417369 6.145303 6.493692 7.075722 3.872311 7.201461 3.414584 6.278099 7.748392 7.804581 3.400932 2.155658 4.691072 2.152925 1.083822 7.254224 8.505165 4.519213 6.101865 7.098699 7.305273 7.515867 8.433396 8.525266 4.287060 2.478502 5.303997 4.707896 5.399010 2.488947 0.000000 5.120818 2.090005 5.923678 2.631281 4.572260 5.706351 5.474916 5.117614 6.903344 6.137490 5.927680 6.183184 4.062087 7.513275 7.083188 7.324954 7.424494 5.219516 8.391485 8.442392 2.651042 1.091215 6.697113 6.492028 4.877374 7.542002 5.866189 8.507281 7.819129 7.568297 7.738800 4.317010 5.833317 5.072247 9.323902 9.406631 0.000000 4.072760 2.086459 5.871487 2.659964 4.539296 5.331980 4.653224 5.083925 6.607460 5.104668 6.211419 5.060739 4.035771 7.501253 7.330139 6.409183 6.362129 3.970887 7.472125 7.459364 2.652420 1.091484 6.583690 5.545305 4.052172 7.066901 6.381848 8.498549 8.226446 6.750708 6.665141 3.317179 4.604790 3.562119 8.463572 8.443164 1.778793 0.000000 5.124086 2.020536 5.825503 3.704498 4.473316 6.340200 5.907880 5.734628 7.677981 5.866225 6.673365 5.504740 4.399990 8.394833 7.951944 7.173845 6.607971 4.273210 8.038396 7.799299 3.226022 1.087773 6.250845 6.878830 5.506676 8.299902 6.557888 9.446112 8.733425 7.661562 6.693923 3.398807 4.605032 4.235659 9.055211 8.673273 1.793130 1.792585 0.000000 5.441901 5.719137 2.014117 6.591681 3.201691 5.435933 6.063820 4.574173 6.171926 4.660878 4.583085 4.558913 4.223318 6.195638 5.456137 4.527540 4.300107 5.338411 4.270860 4.155317 5.553891 7.132865 1.089544 6.627039 6.876788 6.989736 4.282675 7.027946 5.829955 5.023158 4.683160 5.006763 5.647989 6.309614 4.629577 4.442885 7.699508 7.608123 7.327817 0.000000 5.443542 4.619427 2.085521 5.960188 2.538159 5.736487 6.233195 4.650138 6.735031 4.947073 4.800312 4.588612 3.783811 6.849832 5.973139 5.300953 4.617470 4.849066 5.319324 4.995527 4.801592 5.951364 1.092927 7.010783 6.825580 7.630039 4.283177 7.808175 6.392828 5.890785 4.785002 4.240262 5.063805 5.841870 5.937464 5.415124 6.499099 6.593811 5.977401 1.792761 0.000000 4.426137 4.704095 2.079258 5.906604 2.612567 5.207233 5.397590 4.496131 6.230696 3.592725 5.012534 3.075896 3.740326 6.625699 6.082133 3.887992 2.864265 3.679755 3.718818 3.226540 4.794198 6.023962 1.092176 5.996364 6.135583 6.948130 4.875454 7.569050 6.703587 4.673193 3.117153 3.439487 3.880841 4.714639 4.440002 3.690889 6.774864 6.393405 6.111575 1.786627 1.795845 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4631,.2445,-1.5943;-.3645,3.1204,.4028;.208,-.3928,2.2139;-2.0027,2.2205,-.8522;.0117,.8356,1.629;-1.6301,-.926,-.9566;-.7506,-.3525,-2.0512;-1.7071,-.3639,.3272;-2.4198,-2.0389,-1.2545;1.4604,-.5371,-1.0652;-2.5585,-.9329,1.2794;2.5902,.1719,-.6143;-.899,.8234,.7249;-3.2819,-2.5874,-.3096;-3.3496,-2.0326,.9663;1.3953,-1.9261,-.9594;3.6437,-.5593,-.0688;2.6301,1.6734,-.7176;2.4647,-2.6285,-.4016;3.5928,-1.9504,.0444;-1.1579,2.1144,.0088;-.5469,4.3633,-.3003;1.3798,-.3534,3.0387;-.5342,-1.1207,-2.8022;-1.2773,.4688,-2.5395;-2.3547,-2.4847,-2.2423;-2.5954,-.5028,2.2729;-3.8881,-3.4491,-.5652;-4.0087,-2.4565,1.715;.5154,-2.465,-1.2806;4.5232,-.0243,.2755;1.8748,2.1253,-.0697;3.611,2.0552,-.4274;2.4153,2.0021,-1.7382;2.4036,-3.7076,-.317;4.426,-2.4927,.476;-1.5686,4.7268,-.1786;-.3379,4.231,-1.3634;.1639,5.054,.1481;1.4156,-1.3261,3.5282;1.3,.445,3.7807;2.2693,-.2144,2.4204; 0.3163782 0.2741862 0.2083441 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.34D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.27220840004 -1053.27220840013 -0.000000000083 -1053.27220840 2 1.048975231511e+03 -6.531038551374e+03 2.392010812409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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 3.6500 339.68 0.0114 0.000 83 84 0.70500 -1053.13807427 2 Singlet-A 4.2909 288.95 0.0205 0.000 80 84 -0.11899 82 84 0.68218 3 Singlet-A 4.5180 274.42 0.0053 0.000 78 84 0.32907 80 84 0.55019 81 84 -0.23497 82 84 0.14149 4 Singlet-A 4.5937 269.90 0.0363 0.000 79 84 -0.20685 80 84 0.26411 81 84 0.60117 5 Singlet-A 4.7069 263.41 0.0030 0.000 78 84 0.59048 79 84 -0.15373 80 84 -0.30163 81 84 0.12029 6 Singlet-A 4.7383 261.66 0.0144 0.000 83 85 0.64036 83 86 -0.24644 7 Singlet-A 4.7899 258.84 0.0033 0.000 83 85 0.25506 83 86 0.65151 8 Singlet-A 4.9744 249.24 0.0075 0.000 77 84 0.63488 79 84 -0.25005 9 Singlet-A 5.0608 244.99 0.0157 0.000 82 88 0.19469 82 89 -0.18010 83 87 0.60891 10 Singlet-A 5.1675 239.93 0.0764 0.000 77 84 0.22543 79 84 0.48995 81 84 0.21934 81 85 0.15520 82 85 0.24747 PT39761.700S Wed May 4 07:24:30 2022 -19.17911 -19.17315 -19.15659 -19.11719 -14.38051 -10.31031 -10.23560 -10.23148 -10.23032 -10.22849 -10.21730 -10.19820 -10.19678 -10.18498 -10.18476 -10.18410 -10.18192 -10.17896 -10.17274 -10.17124 -10.17105 -10.16711 -10.15687 -1.11894 -1.10893 -1.07133 -1.02853 -0.90154 -0.86860 -0.85630 -0.79017 -0.77035 -0.76698 -0.74834 -0.74586 -0.70423 -0.69527 -0.67858 -0.64682 -0.61793 -0.61197 -0.59721 -0.58464 -0.56255 -0.54214 -0.53576 -0.52186 -0.50219 -0.49513 -0.49008 -0.48230 -0.47610 -0.47545 -0.46718 -0.46197 -0.45103 -0.44989 -0.43906 -0.42940 -0.42186 -0.41598 -0.41287 -0.40869 -0.39688 -0.38785 -0.38442 -0.37974 -0.37380 -0.37095 -0.36454 -0.36060 -0.35616 -0.35058 -0.32785 -0.32557 -0.31415 -0.29941 -0.28299 -0.27520 -0.25997 -0.25723 -0.24549 -0.22372 -0.06407 -0.02616 -0.02364 -0.00894 -0.00251 0.00151 0.00699 0.00920 0.01350 0.02411 0.02597 0.02939 0.03481 0.03668 0.04390 0.04757 0.05070 0.05198 0.05706 0.06215 0.06316 0.06507 0.07122 0.07421 0.07857 0.08175 0.08464 0.08977 0.09303 0.10156 0.10526 0.10647 0.10947 0.10967 0.11783 0.11909 0.12172 0.12746 0.13026 0.13136 0.13667 0.13972 0.14045 0.14207 0.14319 0.14887 0.15508 0.15807 0.16071 0.16202 0.16637 0.16835 0.17027 0.17280 0.17361 0.17811 0.18385 0.18933 0.19011 0.19166 0.19238 0.19502 0.19690 0.20075 0.20241 0.20566 0.20610 0.20991 0.21223 0.21626 0.21883 0.22123 0.22520 0.22754 0.23147 0.23427 0.23469 0.23769 0.24140 0.24357 0.24965 0.25068 0.25636 0.25696 0.25783 0.26230 0.26388 0.26918 0.27121 0.27320 0.27885 0.28464 0.28717 0.28928 0.29455 0.29856 0.30218 0.30421 0.30889 0.31348 0.31776 0.31974 0.32122 0.32642 0.33257 0.33460 0.33742 0.34105 0.34459 0.34930 0.34995 0.35419 0.35973 0.36264 0.36570 0.37025 0.37455 0.38059 0.38258 0.38665 0.39220 0.39737 0.40624 0.40785 0.41510 0.41741 0.42346 0.43360 0.44667 0.45924 0.46434 0.46934 0.47813 0.49020 0.49743 0.50036 0.50342 0.50790 0.51354 0.51900 0.52160 0.53556 0.53915 0.54702 0.54797 0.55303 0.56452 0.56658 0.57343 0.57487 0.58135 0.58308 0.58939 0.59468 0.59590 0.60511 0.61195 0.62513 0.62930 0.63182 0.63935 0.64285 0.64953 0.65105 0.66020 0.66136 0.66935 0.67328 0.67721 0.68432 0.69101 0.69268 0.69897 0.70172 0.70578 0.70986 0.72073 0.72204 0.72731 0.73111 0.73387 0.73936 0.74384 0.74748 0.75325 0.75731 0.76104 0.77006 0.77770 0.77806 0.78331 0.78776 0.79607 0.79925 0.81009 0.81770 0.82504 0.82867 0.83485 0.83967 0.84291 0.84920 0.85462 0.86835 0.87295 0.88283 0.90219 0.90943 0.91429 0.92658 0.93459 0.93655 0.94343 0.95071 0.96647 0.97627 0.98127 0.98706 0.99874 1.00518 1.01730 1.02249 1.04047 1.04335 1.04546 1.05727 1.05910 1.06747 1.07447 1.07569 1.08261 1.08732 1.09769 1.10839 1.11886 1.12550 1.13588 1.14864 1.15394 1.16565 1.16944 1.18545 1.18836 1.20643 1.21573 1.22296 1.23523 1.26817 1.27587 1.28309 1.29279 1.30774 1.31447 1.32292 1.34420 1.35285 1.36165 1.38200 1.38829 1.40329 1.40656 1.42785 1.43428 1.44633 1.45083 1.45306 1.46197 1.47008 1.47655 1.47862 1.49349 1.50546 1.51603 1.52807 1.53161 1.53500 1.54281 1.55358 1.55846 1.55954 1.56167 1.57206 1.57427 1.58359 1.59075 1.59622 1.59854 1.60439 1.60777 1.61549 1.62429 1.63330 1.64470 1.65875 1.66142 1.66794 1.67794 1.68078 1.69681 1.70199 1.71514 1.72322 1.72663 1.73817 1.74277 1.74366 1.75660 1.76145 1.77119 1.77267 1.77984 1.78673 1.79494 1.80864 1.81229 1.81753 1.82445 1.83658 1.84956 1.85441 1.86893 1.87641 1.89257 1.89742 1.90572 1.91202 1.92182 1.92380 1.93757 1.94222 1.94701 1.95332 1.95606 1.96765 1.97590 1.97875 1.98721 1.99588 2.00243 2.01473 2.02270 2.03369 2.03797 2.04354 2.07385 2.07722 2.09084 2.11561 2.11811 2.12992 2.13346 2.14611 2.15307 2.16092 2.17266 2.19349 2.21082 2.21802 2.23686 2.24095 2.24827 2.27796 2.28322 2.30613 2.32175 2.34517 2.36580 2.38478 2.40914 2.40988 2.41338 2.42353 2.43564 2.44360 2.46040 2.46201 2.48255 2.48906 2.49759 2.50765 2.52628 2.53389 2.54293 2.55152 2.56890 2.57328 2.57997 2.58830 2.60794 2.61511 2.63065 2.63449 2.64650 2.65469 2.66760 2.68400 2.69062 2.70511 2.71365 2.71767 2.72458 2.73858 2.74217 2.75406 2.76040 2.76867 2.77388 2.78400 2.79103 2.79797 2.80344 2.81714 2.82618 2.83088 2.84029 2.84698 2.85450 2.85874 2.86425 2.87078 2.88603 2.89060 2.89928 2.92143 2.92418 2.92925 2.93655 2.97153 2.97998 3.00070 3.00710 3.02872 3.03873 3.04782 3.04842 3.06581 3.08302 3.10247 3.11449 3.12467 3.15003 3.15954 3.17215 3.18593 3.19465 3.20475 3.22722 3.23443 3.24009 3.27672 3.28398 3.29887 3.32602 3.36692 3.38104 3.39031 3.40338 3.41236 3.44762 3.45429 3.54599 3.55992 3.57582 3.58814 3.59377 3.61925 3.65137 3.66987 3.69301 3.78157 3.79238 3.79458 3.81038 3.82055 3.83474 3.85735 3.86863 3.88977 4.00387 4.03204 4.03851 4.04657 4.05157 4.06819 4.09696 4.12472 4.12806 4.15258 4.18147 4.22458 4.25095 4.32097 4.35970 4.39387 4.39729 4.73303 4.85465 4.85901 5.05389 5.09764 5.13011 5.20240 5.26101 5.42279 5.48849 5.50447 5.65165 5.83663 5.84440 5.89871 23.62805 23.66467 23.85766 23.88018 23.92523 23.93171 23.93890 23.94823 23.96678 23.98226 24.00811 24.01246 24.08130 24.09123 24.10256 24.10886 24.18943 24.19952 35.60164 49.92677 49.93844 50.00126 50.05043 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 O O O O N C 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 -0.015148 0.013976 0.258622 -0.187139 -0.342004 0.847337 -0.572377 0.469379 -0.247260 -0.199370 -0.289684 0.606954 0.318691 -0.362915 -0.367964 -0.361439 -0.059555 -0.512507 -0.305896 -0.219746 -0.796954 -0.204793 -0.282709 0.144156 0.224320 0.110005 0.123612 0.127189 0.128259 0.134501 0.110208 0.188801 0.133919 0.157855 0.119875 0.118256 0.166209 0.170133 0.160451 0.156073 0.153057 0.185624 0.00000 0.4072 -0.5756 0.7922 1.0605 -134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1221 -5.8528 6.7579 -0.9051 6.9964 2.6452 0.1221 13.9429 70.6384 20.7447 -11.4082 -15.2069 36.8622 -9.7085 -1.7463 -7.7818 -15.2425 -3796.4740 -2679.7962 -1393.5556 89.2370 23.5388 -14.9282 -22.7857 55.9779 -22.1397 -1078.1685 -878.2223 -764.1388 -19.6501 11.5924 23.7907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum kresoxim_methylCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2722084 RMSD=9.971e-09 PG=C01 [X(C18H19N1O4)] 0 0.4248390596 0.2537464943 -1.6050505479 0 -0.1288030619 3.1397981562 0.4706257465 0 0.3142391695 -0.4320054077 2.2016808837 0 -1.8772472386 2.3618879453 -0.715265548 0 0.1654978413 0.8158396151 1.6445532544 0 -1.7029341532 -0.7990593541 -0.8823159797 0 -0.8436454 -0.2610705773 -2.0103895434 0 -1.6837928907 -0.2554125966 0.4115257341 0 -2.5726123769 -1.8570456132 -1.1569349367 0 1.3967050027 -0.5955217118 -1.1364347105 0 -2.5217270792 -0.7881854941 1.3961296246 0 2.58805368 0.0362338944 -0.7313104701 0 -0.7865988006 0.874051562 0.7859702269 0 -3.4202632629 -2.3686073624 -0.178850588 0 -3.3926545209 -1.832636697 1.1065344109 0 1.2520630763 -1.9796937458 -1.0472091576 0 3.6198799278 -0.7664897037 -0.2484529488 0 2.714641569 1.5340412331 -0.81524738 0 2.3021052921 -2.7547375614 -0.5524162884 0 3.4895333798 -2.1536858126 -0.1525686958 0 -1.000140372 2.1903819183 0.1017967721 0 -0.2684746859 4.4032535455 -0.2049826931 0 1.5244290732 -0.4774510749 2.968649602 0 -0.7108485794 -1.0280061999 -2.7818608303 0 -1.3419503632 0.5987725289 -2.4606868945 0 -2.5822747638 -2.2889983407 -2.1529962677 0 -2.4845889917 -0.373652157 2.3962487745 0 -4.0894988531 -3.1876685935 -0.416696514 0 -4.0397598866 -2.2287229228 1.8805259864 0 0.3265147624 -2.458959342 -1.3326360133 0 4.5459366582 -0.2914386997 0.0599855907 0 2.0202454344 2.0195562073 -0.1248640934 0 3.7298072457 1.8510182862 -0.5679758591 0 2.4715580222 1.8925366833 -1.8193712764 0 2.1792392333 -3.8294712707 -0.48018177 0 4.3077969441 -2.7526038284 0.2300686395 0 -1.2590399804 4.8255400857 -0.0283339016 0 -0.1191393698 4.2768068587 -1.2787828104 0 0.5038817419 5.0419928404 0.2177787014 0 1.5241680477 -1.4587873588 3.4420266207 0 1.5292205952 0.3114977208 3.7249734996 0 2.3900883261 -0.3818278923 2.3096056592 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4248,.2537,-1.6051;-.1288,3.1398,.4706;.3142,-.432,2.2017;-1.8772,2.3619,-.7153;.1655,.8158,1.6446;-1.7029,-.7991,-.8823;-.8436,-.2611,-2.0104;-1.6838,-.2554,.4115;-2.5726,-1.857,-1.1569;1.3967,-.5955,-1.1364;-2.5217,-.7882,1.3961;2.5881,.0362,-.7313;-.7866,.8741,.786;-3.4203,-2.3686,-.1789;-3.3927,-1.8326,1.1065;1.2521,-1.9797,-1.0472;3.6199,-.7665,-.2485;2.7146,1.534,-.8152;2.3021,-2.7547,-.5524;3.4895,-2.1537,-.1526;-1.0001,2.1904,.1018;-.2685,4.4033,-.205;1.5244,-.4775,2.9686;-.7108,-1.028,-2.7819;-1.3419,.5988,-2.4607;-2.5823,-2.289,-2.153;-2.4846,-.3737,2.3962;-4.0895,-3.1877,-.4167;-4.0398,-2.2287,1.8805;.3265,-2.459,-1.3326;4.5459,-.2914,.06;2.0202,2.0196,-.1249;3.7298,1.851,-.568;2.4716,1.8925,-1.8194;2.1792,-3.8295,-.4802;4.3078,-2.7526,.2301;-1.259,4.8255,-.0283;-.1191,4.2768,-1.2788;.5039,5.042,.2178;1.5242,-1.4588,3.442;1.5292,.3115,3.725;2.3901,-.3818,2.3096; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas #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 kresoxim_methyl CONF1 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1068 A 1068 1543 1206 83 83 2036.8307982068 42 42 42 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 -0.0504991537 0.000000 3.597811 0.000000 3.869586 3.993823 0.000000 3.245856 2.251342 4.595327 0.000000 3.308040 2.620210 1.374639 3.483076 0.000000 2.481565 4.452296 3.703344 3.170154 3.533271 0.000000 1.427722 4.269935 4.371665 3.102514 3.941664 1.516693 0.000000 2.961782 3.734828 2.688489 2.856107 2.467350 1.403547 2.563504 0.000000 3.693368 5.795654 4.652414 4.298605 4.742352 1.396814 2.502968 2.411493 0.000000 1.373092 4.343090 3.513045 4.431977 3.352865 3.116692 2.427926 3.464293 4.165014 0.000000 4.333008 4.691663 2.969593 3.846597 3.139393 2.421127 3.833821 1.398365 2.768247 4.669594 0.000000 2.343124 4.296286 3.740577 5.034663 3.481564 4.374139 3.674370 4.431682 5.513451 1.408031 5.596028 0.000000 2.751243 2.380283 2.218528 2.378420 1.283371 2.534196 3.018507 1.490253 3.797844 3.259157 2.479112 3.793726 0.000000 4.867812 6.449656 4.833618 5.004620 5.130613 2.430548 3.799369 2.798118 1.391710 5.221492 2.405341 6.495256 4.287412 0.000000 5.126299 5.981824 4.111225 4.817619 4.468147 2.806949 4.322324 2.427114 2.407563 5.431328 1.390417 6.529871 3.771001 1.392925 0.000000 2.446169 5.515416 3.718890 5.362099 4.030039 3.186392 2.876348 3.704093 3.828214 1.394566 4.650923 2.438981 3.957341 4.768221 5.121878 0.000000 3.617945 5.461573 4.128232 6.342166 4.244996 5.360522 4.825239 5.368959 6.353079 2.400052 6.358023 1.393622 4.814401 7.220474 7.221378 2.777847 0.000000 2.739733 3.509573 4.327716 4.666987 3.614494 4.996282 4.160793 4.904421 6.290570 2.524907 6.140235 1.505489 3.906171 7.298817 7.233729 3.813040 2.536366 0.000000 3.699073 6.457668 4.114820 6.608583 4.705400 4.469212 4.270809 4.802415 4.993412 2.413098 5.561791 2.811279 4.949695 5.747534 6.002722 1.395744 2.404590 4.316583 0.000000 4.159061 6.442181 4.311516 7.036289 4.805928 5.415650 5.080347 5.539400 6.151939 2.788512 6.355966 2.437900 5.322909 6.913188 7.003779 2.415974 1.396602 3.826086 1.389650 0.000000 2.948635 1.340393 3.607495 1.210918 2.372378 3.224772 3.239667 2.558363 4.520923 3.878059 3.586417 4.267266 1.498806 5.169153 4.787306 4.876696 5.496394 3.882185 5.982226 6.252423 0.000000 4.433879 1.439540 5.432432 2.648719 4.059391 5.438797 5.034504 4.907788 6.738443 5.350531 5.881475 5.244772 3.702122 7.469441 7.096964 6.615391 6.468959 4.183752 7.613503 7.557700 2.350798 0.000000 4.760513 4.696572 1.433480 5.762333 2.296198 5.034803 5.517738 4.108634 5.975741 4.108768 4.352098 3.883925 3.454200 6.158994 5.429706 4.296282 3.850222 4.447537 4.264823 4.051346 4.659359 6.091611 0.000000 2.077874 5.318650 5.122666 4.137957 4.874515 2.155208 1.095898 3.426549 2.606502 2.708552 4.559868 4.027421 4.043882 3.989211 4.791569 2.787068 5.024117 4.708040 4.126732 5.081687 4.330958 6.027817 6.194187 0.000000 1.993164 4.064619 5.054022 2.538034 4.378643 2.139041 1.091057 3.015973 3.040615 3.268060 4.265039 4.330372 3.305295 4.281531 4.779352 3.921137 5.601578 4.476398 5.307228 6.020521 3.035849 4.551332 6.233144 1.774218 0.000000 3.975994 6.509589 5.549903 4.918829 5.622424 2.146576 2.675006 3.394041 1.085732 4.442245 3.853881 5.844672 4.676202 2.146116 3.389620 4.002572 6.664236 6.668023 5.161002 6.394284 5.258525 7.344022 6.810138 2.342607 3.157895 0.000000 4.986862 4.647804 2.806190 4.187310 3.000483 3.397196 4.703598 2.143451 3.851405 5.252954 1.083261 5.973386 2.651968 3.389169 2.148623 5.329103 6.664331 6.401953 6.105459 6.734622 3.747315 5.873363 4.051005 5.512454 5.083410 4.936975 0.000000 5.799549 7.517399 5.817430 5.981704 6.195307 3.408511 4.651924 3.882203 2.149292 6.110293 3.391425 7.421741 5.371511 1.084116 2.154515 5.512625 8.082384 8.291545 6.407687 7.653797 6.223857 8.501009 7.093803 4.655472 5.105297 2.468617 4.290348 0.000000 6.184217 6.790024 4.721085 5.699851 5.197041 3.890757 5.406110 3.406244 3.393646 6.428417 2.148072 7.475268 4.626912 2.155081 1.083832 6.052854 8.083363 8.188255 6.812867 7.799318 5.650810 7.909175 5.933900 5.853309 5.841150 4.289195 2.475038 2.489836 0.000000 2.728122 5.899589 4.074321 5.336505 4.428757 2.660210 2.580570 3.455294 2.966161 2.157823 4.283705 3.420839 4.103227 3.921445 4.491553 1.080650 3.858259 4.681335 2.144571 3.389755 5.043212 6.979655 4.884919 2.285608 3.661420 3.027034 5.114234 4.568494 5.426027 0.000000 4.478060 5.813364 4.744879 6.992743 4.788023 6.339874 5.773644 6.239744 7.389571 3.382536 7.209987 2.137013 5.506483 8.236019 8.154250 3.863378 1.085536 2.729845 3.387869 2.151542 6.076196 6.729703 4.198147 6.020998 6.466334 7.726508 7.408993 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5.736487 6.233195 4.650138 6.735031 4.947073 4.800312 4.588612 3.783811 6.849832 5.973139 5.300953 4.617470 4.849066 5.319324 4.995527 4.801592 5.951364 1.092927 7.010783 6.825580 7.630039 4.283177 7.808175 6.392828 5.890785 4.785002 4.240262 5.063805 5.841870 5.937464 5.415124 6.499099 6.593811 5.977401 1.792761 0.000000 4.426137 4.704095 2.079258 5.906604 2.612567 5.207233 5.397590 4.496131 6.230696 3.592725 5.012534 3.075896 3.740326 6.625699 6.082133 3.887992 2.864265 3.679755 3.718818 3.226540 4.794198 6.023962 1.092176 5.996364 6.135583 6.948130 4.875454 7.569050 6.703587 4.673193 3.117153 3.439487 3.880841 4.714639 4.440002 3.690889 6.774864 6.393405 6.111575 1.786627 1.795845 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4631,.2445,-1.5943;-.3645,3.1204,.4028;.208,-.3928,2.2139;-2.0027,2.2205,-.8522;.0117,.8356,1.629;-1.6301,-.926,-.9566;-.7506,-.3525,-2.0512;-1.7071,-.3639,.3272;-2.4198,-2.0389,-1.2545;1.4604,-.5371,-1.0652;-2.5585,-.9329,1.2794;2.5902,.1719,-.6143;-.899,.8234,.7249;-3.2819,-2.5874,-.3096;-3.3496,-2.0326,.9663;1.3953,-1.9261,-.9594;3.6437,-.5593,-.0688;2.6301,1.6734,-.7176;2.4647,-2.6285,-.4016;3.5928,-1.9504,.0444;-1.1579,2.1144,.0088;-.5469,4.3633,-.3003;1.3798,-.3534,3.0387;-.5342,-1.1207,-2.8022;-1.2773,.4688,-2.5395;-2.3547,-2.4847,-2.2423;-2.5954,-.5028,2.2729;-3.8881,-3.4491,-.5652;-4.0087,-2.4565,1.715;.5154,-2.465,-1.2806;4.5232,-.0243,.2755;1.8748,2.1253,-.0697;3.611,2.0552,-.4274;2.4153,2.0021,-1.7382;2.4036,-3.7076,-.317;4.426,-2.4927,.476;-1.5686,4.7268,-.1786;-.3379,4.231,-1.3634;.1639,5.054,.1481;1.4156,-1.3261,3.5282;1.3,.445,3.7807;2.2693,-.2144,2.4204; 0.3163782 0.2741862 0.2083441 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= 1068 RedAO= T EigKep= 1.05D-06 NBF= 1068 NBsUse= 1062 1.00D-06 EigRej= 9.59D-07 NBFU= 1062 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= 1195 1195 1195 1195 1195 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.27745541399 -1053.34609332280 -0.068637908813 -1053.34611767163 -0.000024348832 -1053.34635680397 -0.000239132339 -1053.34642269145 -0.000065887474 -1053.34643020043 -0.000007508986 -1053.34643079922 -0.000000598793 -1053.34643088717 -0.000000087941 -1053.34643089573 -0.000000008560 -1053.34643089675 -0.000000001026 -1053.34643089711 -0.000000000358 -1053.34643089695 0.000000000164 -1053.34643090 12 1.048644158753e+03 -6.531035796889e+03 2.392264908186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243783944 LenY= 4242328302 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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2.82263 2.82585 2.83146 2.84496 2.85330 2.85626 2.86143 2.87228 2.87848 2.88628 2.89451 2.89849 2.90628 2.91247 2.91778 2.92042 2.92465 2.93536 2.93866 2.94044 2.95320 2.95479 2.95828 2.96538 2.97157 2.97398 2.98168 2.99817 3.00352 3.01217 3.01620 3.02548 3.03501 3.03879 3.05196 3.05889 3.06616 3.07025 3.07695 3.09438 3.10077 3.10321 3.11721 3.12495 3.13119 3.13806 3.14678 3.15243 3.16056 3.16457 3.17430 3.18339 3.18468 3.20601 3.21686 3.22121 3.23069 3.23839 3.24734 3.25133 3.25453 3.26821 3.27413 3.28041 3.28770 3.28884 3.29345 3.30372 3.30859 3.31140 3.32061 3.32536 3.32869 3.33288 3.34055 3.35565 3.35679 3.36242 3.37162 3.37634 3.38600 3.39132 3.39498 3.40548 3.41550 3.42462 3.43390 3.44196 3.44626 3.46052 3.46831 3.47353 3.49087 3.49530 3.50349 3.50677 3.51640 3.52766 3.53401 3.54443 3.54890 3.55170 3.55970 3.57005 3.57427 3.57741 3.58905 3.59652 3.59793 3.60573 3.60952 3.62315 3.63093 3.63225 3.64293 3.65362 3.65617 3.66260 3.67160 3.68058 3.68556 3.70012 3.71019 3.71366 3.72908 3.73281 3.73869 3.74854 3.76639 3.77127 3.78376 3.79193 3.79430 3.80257 3.81041 3.81258 3.82277 3.82439 3.83100 3.84467 3.85108 3.86901 3.88705 3.89552 3.90551 3.91927 3.93340 3.94544 3.95103 3.96401 3.97903 4.00525 4.01406 4.03645 4.05825 4.07366 4.09106 4.10110 4.11270 4.13914 4.14816 4.16145 4.16813 4.18124 4.19088 4.19882 4.20577 4.21128 4.21794 4.22705 4.23330 4.24735 4.25769 4.27134 4.27740 4.28211 4.29503 4.29727 4.30174 4.31032 4.31502 4.32613 4.33059 4.33946 4.34840 4.35156 4.35564 4.35884 4.36681 4.37062 4.38214 4.39206 4.40036 4.40980 4.41339 4.41737 4.43202 4.44261 4.44709 4.45314 4.45702 4.46743 4.47360 4.48032 4.48589 4.49248 4.50097 4.50666 4.51062 4.51936 4.52862 4.53402 4.54697 4.55144 4.56296 4.57148 4.57838 4.58155 4.59342 4.60635 4.62014 4.62943 4.64036 4.65750 4.66508 4.68191 4.69867 4.69982 4.70646 4.73082 4.74812 4.75519 4.76414 4.78885 4.81014 4.82266 4.84633 4.85178 4.87197 4.89797 4.92419 4.97743 4.98937 4.99699 5.02690 5.05807 5.09123 5.09584 5.10804 5.12754 5.13922 5.17515 5.23405 5.23597 5.25422 5.28540 5.31039 5.32737 5.35102 5.35854 5.36627 5.37846 5.39350 5.44505 5.46308 5.49195 5.49537 5.52617 5.56162 5.56800 5.57907 5.61977 5.65460 5.66367 5.67765 5.69224 5.71109 5.72155 5.73873 5.77269 5.81508 5.81724 5.83473 5.84607 5.84821 5.86248 5.87304 5.89107 5.89201 5.89936 5.91744 5.92772 5.94746 5.96358 5.96643 5.97443 5.98403 5.98798 6.00038 6.03923 6.04837 6.11941 6.17548 6.19315 6.21070 6.34755 6.36972 6.42674 6.43247 6.48975 6.52848 6.59537 6.63654 6.69514 6.84172 6.99692 7.06001 7.09648 7.09897 7.12763 7.13777 7.14403 7.17159 7.18928 7.19797 7.22146 7.22923 7.23495 7.27812 7.28577 7.29496 7.30352 7.31830 7.32853 7.33116 7.33786 7.35560 7.36166 7.37211 7.37577 7.39059 7.40526 7.40676 7.41815 7.42961 7.45252 7.45843 7.46944 7.47290 7.47724 7.49235 7.50446 7.52527 7.55555 7.57344 7.60749 7.62413 7.62810 7.64113 7.66392 7.66750 7.68394 7.70189 7.72359 7.75260 7.80328 7.80932 7.82283 7.87493 7.88294 7.89016 7.93584 7.95750 7.96093 7.96460 7.96923 7.97577 7.97904 7.98465 7.99465 8.00161 8.01007 8.01837 8.05221 8.11470 8.12283 8.16987 8.18142 8.20178 8.20404 8.26190 8.28943 8.31571 8.33140 8.35008 8.36573 8.38250 8.42063 8.47551 8.49855 8.50446 8.51403 8.54614 8.63136 8.78578 8.91137 9.39602 9.40239 10.32786 10.48688 10.63914 11.15577 11.29512 14.42595 14.44324 14.45511 14.48761 14.49987 14.51461 14.52471 14.53184 14.56501 14.60520 14.64188 14.70554 14.80825 14.89320 14.95201 15.09187 15.10780 15.12982 15.19603 15.24773 24.05561 24.10241 24.31052 24.32009 24.45601 24.46185 24.96732 24.97582 24.97740 24.99750 25.05769 25.21080 25.37604 25.37928 25.41238 25.41444 25.79238 25.79592 36.28177 50.24077 50.27283 50.35103 50.52116 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 O O O O N C 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 -0.540599 -0.434962 -0.180749 -0.740085 -0.702750 0.567941 -0.068687 0.852825 -0.453961 0.649562 -0.366502 0.326041 0.526111 -0.408190 -0.311789 -0.547581 -0.309845 -0.527559 -0.119157 -0.347763 0.518889 -0.099630 -0.212307 0.162402 0.191899 0.127908 0.142063 0.134136 0.134271 0.161523 0.119762 0.224884 0.120662 0.166642 0.128215 0.129355 0.153357 0.168714 0.148484 0.146460 0.154448 0.215561 -0.00000 0.4021 -0.5500 0.7927 1.0452 -134.5477 -122.3776 -129.5302 6.9598 2.3791 0.1825 -5.7292 6.4409 -0.7117 6.9598 2.3791 0.1825 12.6409 69.4992 19.8731 -10.7403 -13.8022 35.1596 -9.4908 -1.2527 -6.5428 -14.8169 -3796.4687 -2696.8769 -1396.1840 85.8517 21.9457 -13.4543 -19.6575 52.7057 -21.8638 -1082.5507 -878.3173 -763.1813 -18.3176 10.8123 22.5086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-05-04T00:00:00.000 0 Single Point kresoxim_methyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3464309 RMSD=4.571e-09 Dipole=0.1594496,-0.2308169,0.3006812 Quadrupole=-3.4168919,4.1300167,-0.7131248,5.6492998,2.0094059,-0.1628098 PG=C01 [X(C18H19N1O4)] 0 0.4248390596 0.2537464943 -1.6050505479 0 -0.1288030619 3.1397981562 0.4706257465 0 0.3142391695 -0.4320054077 2.2016808837 0 -1.8772472386 2.3618879453 -0.715265548 0 0.1654978413 0.8158396151 1.6445532544 0 -1.7029341532 -0.7990593541 -0.8823159797 0 -0.8436454 -0.2610705773 -2.0103895434 0 -1.6837928907 -0.2554125966 0.4115257341 0 -2.5726123769 -1.8570456132 -1.1569349367 0 1.3967050027 -0.5955217118 -1.1364347105 0 -2.5217270792 -0.7881854941 1.3961296246 0 2.58805368 0.0362338944 -0.7313104701 0 -0.7865988006 0.874051562 0.7859702269 0 -3.4202632629 -2.3686073624 -0.178850588 0 -3.3926545209 -1.832636697 1.1065344109 0 1.2520630763 -1.9796937458 -1.0472091576 0 3.6198799278 -0.7664897037 -0.2484529488 0 2.714641569 1.5340412331 -0.81524738 0 2.3021052921 -2.7547375614 -0.5524162884 0 3.4895333798 -2.1536858126 -0.1525686958 0 -1.000140372 2.1903819183 0.1017967721 0 -0.2684746859 4.4032535455 -0.2049826931 0 1.5244290732 -0.4774510749 2.968649602 0 -0.7108485794 -1.0280061999 -2.7818608303 0 -1.3419503632 0.5987725289 -2.4606868945 0 -2.5822747638 -2.2889983407 -2.1529962677 0 -2.4845889917 -0.373652157 2.3962487745 0 -4.0894988531 -3.1876685935 -0.416696514 0 -4.0397598866 -2.2287229228 1.8805259864 0 0.3265147624 -2.458959342 -1.3326360133 0 4.5459366582 -0.2914386997 0.0599855907 0 2.0202454344 2.0195562073 -0.1248640934 0 3.7298072457 1.8510182862 -0.5679758591 0 2.4715580222 1.8925366833 -1.8193712764 0 2.1792392333 -3.8294712707 -0.48018177 0 4.3077969441 -2.7526038284 0.2300686395 0 -1.2590399804 4.8255400857 -0.0283339016 0 -0.1191393698 4.2768068587 -1.2787828104 0 0.5038817419 5.0419928404 0.2177787014 0 1.5241680477 -1.4587873588 3.4420266207 0 1.5292205952 0.3114977208 3.7249734996 0 2.3900883261 -0.3818278923 2.3096056592