Gaussian 16 GINC-BELVIS25 APULGAR Optimization desmedipham CONF15 gas EM64L-G16RevC.01 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8797,.4268,.7979;-5.46,-.8381,-.2671;2.1902,1.2116,-.8754;-3.401,-1.6157,.2037;-3.8136,.6115,-.1614;2.9168,-.3602,.629;-2.5646,1.2075,.01;-.2111,1.1894,.4467;-1.3989,.4968,.2835;-2.5034,2.5963,-.1072;-.1351,2.5675,.3418;-1.3016,3.2587,.0575;4.2377,-.6085,.2435;4.9261,-1.5885,.9599;4.8906,.062,-.7893;2.0242,.5019,.0751;-4.1467,-.7063,-.0489;6.2404,-1.8928,.6566;6.209,-.2556,-1.08;6.8944,-1.2264,-.3681;-5.9956,-2.1599,-.19;-7.4802,-2.0674,-.4502;-1.406,-.5771,.3793;-3.4011,3.1638,-.323;.7982,3.0937,.476;-1.2731,4.336,-.0346;-4.572,1.2381,-.3749;2.5811,-.8931,1.4153;4.4284,-2.1199,1.7635;4.3834,.8201,-1.3631;6.7525,-2.6564,1.2269;6.704,.2736,-1.8838;7.9223,-1.4614,-.6076;-5.7978,-2.5857,.7962;-5.5087,-2.8029,-.9266;-7.9208,-3.0627,-.3999;-7.6899,-1.66,-1.4389;-7.9793,-1.4444,.2915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134036/Gau-5804.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134036/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desme #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 desmedipham CONF15 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 -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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3765 1.3557 1.3378 1.4282 1.1978 1.2029 1.3945 1.3639 1.0067 1.3982 1.359 1.0074 1.3923 1.3951 1.3847 1.3842 1.0782 1.3821 1.0838 1.3854 1.0798 1.0816 1.3956 1.3937 1.3827 1.0844 1.3869 1.0776 1.3863 1.0819 1.3854 1.0821 1.0813 1.51 1.0923 1.0923 1.0897 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 120.1517 116.7769 128.4343 115.7746 115.7743 128.366 115.8551 115.7777 123.7665 117.0268 119.2065 115.6396 121.8315 122.4261 119.0757 121.3567 119.565 120.3428 120.1124 119.5439 117.7771 121.5458 120.6771 121.1676 119.343 119.4892 116.6894 124.1602 119.1491 120.7226 119.8747 119.4027 119.3755 120.8282 119.7962 124.9528 107.5775 127.4696 124.6339 108.7586 126.6074 120.3141 119.3206 120.3653 121.5373 118.5946 119.8681 118.9011 120.5148 120.584 107.6198 109.9761 109.9557 110.9454 110.984 107.3726 109.488 111.6207 111.5963 107.7942 107.794 108.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 127.236 -56.3677 0.8808 -179.2093 0.0084 -179.9857 179.298 58.3319 -59.7008 2.8628 -177.3127 -178.7068 1.1177 178.6975 -1.2964 0.2671 -179.7268 -177.7268 2.6976 1.8513 -177.7242 -178.6837 1.2233 1.7379 -178.3551 -179.4656 -0.0583 0.7135 -179.8791 179.6241 -0.0343 -0.5431 179.7985 176.0452 -3.373 -0.3276 -179.7457 -176.3912 3.5792 -0.2405 179.7299 -0.0335 -179.8581 179.6269 -0.1977 0.421 -179.7546 -179.5495 0.2748 -179.4264 0.6213 0.1714 -179.7809 179.3821 -0.7294 -0.1837 179.7048 -0.0352 179.9803 179.9174 -0.0672 0.0633 -179.9331 -179.8264 0.1773 -0.087 179.9657 179.8973 -0.0499 0.0731 -179.9797 -179.9306 0.0166 179.9216 60.6491 -60.8215 -59.7223 -178.9948 59.5346 59.5675 -59.705 178.8244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1627.3898684316 38 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= 580 RedAO= T EigKep= 1.63D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 7.22D-07 NBFU= 579 Berny optimization. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00484 0.00636 0.01389 0.01789 0.01916 0.02021 0.02044 0.02057 0.02144 0.02166 0.02177 0.02180 0.02215 0.02231 0.02233 0.02236 0.02245 0.02258 0.02271 0.02275 0.02276 0.02283 0.02285 0.02297 0.02298 0.02306 0.02425 0.02509 0.05391 0.05452 0.05694 0.05867 0.06083 0.07916 0.11365 0.13612 0.14184 0.15909 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16025 0.16033 0.16098 0.16118 0.21329 0.21942 0.21997 0.22007 0.22054 0.22288 0.23057 0.23270 0.23661 0.23803 0.24767 0.24996 0.25012 0.25032 0.25311 0.27432 0.31156 0.34466 0.34545 0.34825 0.34846 0.34931 0.35187 0.35467 0.35530 0.35682 0.35756 0.35774 0.35822 0.35888 0.36236 0.36854 0.37407 0.39257 0.43040 0.43087 0.43586 0.43866 0.45857 0.46460 0.46623 0.46755 0.46856 0.47433 0.47800 0.48137 0.48349 0.48547 0.48854 0.50244 0.51252 0.54445 0.56445 0.58370 0.60307 1.02362 1.04661 -3.04055243e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63548 2.60353 2.56527 2.73699 2.27708 2.28769 2.65947 2.59189 1.90667 2.66531 2.58214 1.90727 2.64293 2.64981 2.62483 2.62553 2.03808 2.62597 2.05058 2.63174 2.04139 2.04779 2.64975 2.64593 2.62632 2.05183 2.63375 2.03909 2.63508 2.04862 2.63216 2.04900 2.04753 2.86200 2.06483 2.06476 2.06573 2.06413 2.06418 2.09093 2.01994 2.24103 2.03674 2.00541 2.23940 2.03857 2.00515 2.14741 2.05034 2.08543 2.01560 2.12507 2.14069 2.07340 2.11572 2.09406 2.09793 2.09256 2.09269 2.05657 2.10471 2.12173 2.11231 2.08438 2.08649 2.04338 2.15433 2.08547 2.10204 2.09010 2.09105 2.08288 2.09298 2.10733 2.18150 1.87274 2.22894 2.17093 1.89661 2.21565 2.09993 2.08359 2.09967 2.11745 2.07256 2.09317 2.07860 2.10139 2.10320 1.87083 1.89796 1.89785 1.95648 1.95651 1.88286 1.91399 1.93513 1.93526 1.89187 1.89189 1.89461 2.26841 -0.93628 0.00018 -3.14012 -0.00198 3.14033 -3.13952 1.02504 -1.02093 0.02205 -3.12363 -3.11735 0.02016 -3.13787 0.00447 0.00156 -3.13929 -3.14019 0.00220 -0.01216 3.13022 3.14048 0.00022 0.01224 -3.12802 -3.14148 -0.00311 0.00427 -3.14054 -3.14058 0.00118 -0.00291 3.13885 3.07795 -0.06046 0.00007 -3.13834 -3.07964 0.08131 -0.00570 -3.12793 -0.00288 3.13968 3.13854 -0.00208 0.00705 -3.13551 3.12909 -0.01348 -3.14041 0.00152 0.00042 -3.14084 3.13994 -0.00350 -0.00084 3.13891 0.00030 -3.14118 3.14156 0.00007 0.00056 3.14109 -3.13917 0.00136 -0.00059 -3.14145 3.14089 0.00003 0.00016 3.14102 -3.14036 0.00050 3.14152 1.05295 -1.05300 -1.06031 3.13431 1.02836 1.06028 -1.02829 -3.13424 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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2.12508 2.14067 2.07343 2.11572 2.09404 2.09794 2.09257 2.09268 2.05658 2.10472 2.12172 2.11232 2.08438 2.08649 2.04339 2.15433 2.08547 2.10204 2.09010 2.09104 2.08288 2.09299 2.10731 2.18149 1.87273 2.22897 2.17093 1.89660 2.21565 2.09993 2.08358 2.09968 2.11745 2.07256 2.09317 2.07860 2.10139 2.10320 1.87082 1.89794 1.89783 1.95649 1.95652 1.88288 1.91399 1.93515 1.93527 1.89186 1.89187 1.89461 2.26845 -0.93623 0.00022 -3.14008 -0.00195 3.14031 -3.13963 1.02493 -1.02104 0.02199 -3.12368 -3.11744 0.02008 -3.13787 0.00441 0.00159 -3.13931 -3.14030 0.00208 -0.01209 3.13028 3.14061 0.00035 0.01218 -3.12807 -3.14147 -0.00309 0.00428 -3.14053 -3.14059 0.00117 -0.00293 3.13883 3.07795 -0.06046 0.00007 -3.13835 -3.07965 0.08128 -0.00570 -3.12795 -0.00288 3.13968 3.13855 -0.00208 0.00705 -3.13551 3.12911 -0.01345 -3.14042 0.00151 0.00042 -3.14083 3.13995 -0.00349 -0.00085 3.13890 0.00030 -3.14118 3.14156 0.00007 0.00056 3.14109 -3.13917 0.00136 -0.00059 -3.14145 3.14089 0.00003 0.00016 3.14102 -3.14036 0.00050 3.14152 1.05295 -1.05301 -1.06033 3.13429 1.02833 1.06030 -1.02827 -3.13423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.000576 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.192820e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3946 1.3777 1.3575 1.4484 1.205 1.2106 1.4073 1.3716 1.009 1.4104 1.3664 1.0093 1.3986 1.4022 1.389 1.3894 1.0785 1.3896 1.0851 1.3927 1.0803 1.0836 1.4022 1.4002 1.3898 1.0858 1.3937 1.079 1.3944 1.0841 1.3929 1.0843 1.0835 1.5145 1.0927 1.0926 1.0931 1.0923 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 119.8013 115.734 128.4018 116.6966 114.9014 128.3079 116.8014 114.8867 123.0378 117.4758 119.4861 115.4856 121.7577 122.6527 118.7973 121.2219 119.9805 120.2028 119.895 119.9022 117.833 120.591 121.5664 121.0267 119.4263 119.547 117.0769 123.4342 119.4889 120.4379 119.7537 119.8084 119.3402 119.9187 120.7411 124.9906 107.3003 127.7091 124.385 108.6675 126.9474 120.317 119.3807 120.3022 121.3211 118.7488 119.9301 119.095 120.4006 120.5044 107.1906 108.745 108.7389 112.0982 112.0999 107.8801 109.6633 110.875 110.8823 108.3964 108.3971 108.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 129.9702 -53.6449 0.0102 -179.9159 -0.1136 179.9276 -179.8815 58.7305 -58.495 1.2631 -178.9707 -178.6111 1.155 -179.7867 0.2559 0.0894 -179.868 -179.9194 0.126 -0.6968 179.3487 179.9362 0.0127 0.7011 -179.2224 -179.9936 -0.1782 0.2447 -179.9399 -179.9417 0.0679 -0.1669 179.8427 176.3534 -3.4644 0.0042 -179.8135 -176.4501 4.6589 -0.3263 -179.2173 -0.1653 179.8904 179.8251 -0.1192 0.404 -179.6517 179.2836 -0.7722 -179.9325 0.0868 0.024 -179.9568 179.9054 -0.2004 -0.0481 179.8461 0.0174 -179.9765 179.9981 0.0043 0.032 179.9711 -179.8614 0.0778 -0.0339 -179.992 179.96 0.0018 0.0091 179.9673 -179.9294 0.0288 179.9959 60.3296 -60.3324 -60.7513 179.5825 58.9204 60.7495 -58.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0315742760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.6192002 0.0905733 0.0815380 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.68D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 7.88D-07 NBFU= 579 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 1.10650885e+00 -7.72203899e-02 -4.72739891e-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 8 8 8 8 7 7 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 -0.003325079 -0.007618793 0.011005901 -0.012126857 0.005632831 -0.002889167 0.002724007 0.008686520 -0.012017850 0.009007416 -0.011729800 0.003247905 -0.002565643 0.003657072 -0.001114618 0.000476177 -0.003280655 0.003591274 0.002569760 0.001526767 0.000076667 -0.005823613 0.003925013 -0.001880448 0.000349641 -0.005592780 0.000859152 -0.003428813 0.004133218 -0.000925394 0.004195720 0.003212663 0.001513954 -0.000147406 0.005449554 -0.000714385 0.001942651 -0.000512484 -0.000561641 -0.001266930 -0.003383750 0.004193715 -0.001826810 0.004305530 -0.003713586 0.004614725 -0.002108354 0.001206532 0.003395568 0.004779152 -0.000175196 0.002275980 -0.004063525 0.003329771 0.002753661 0.002614866 -0.004158553 0.005227745 -0.000944186 -0.001521761 -0.004663810 -0.010046927 0.000503199 -0.003479179 -0.000277539 -0.000616874 -0.000383300 -0.000324188 -0.000034646 -0.001266296 0.000151662 -0.000278768 0.001567706 -0.001545283 -0.000326128 0.000069466 0.001547239 -0.000092353 -0.002698966 -0.000341840 -0.000433554 -0.002333601 0.000101855 0.001130249 -0.000979314 -0.000279651 0.000823444 -0.002105319 0.000449425 0.000469131 0.000821523 -0.001150116 0.000823316 0.000771376 0.000774129 -0.001250941 0.001541873 -0.000364643 -0.000384642 0.001904426 0.001230377 0.001056651 0.002174838 0.000973431 -0.000707288 -0.000756580 -0.002505332 0.000183129 0.000673734 0.001246505 -0.001700449 0.000119524 0.001672036 0.001484253 0.012126857 0.003619436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.11205490719 -1030.11205814447 -0.000003237289 -1030.11205815729 -0.000000012815 -1030.11205817261 -0.000000015322 -1030.11205817558 -0.000000002969 -1030.11205817585 -0.000000000270 -1030.11205817589 -0.000000000036 -1030.11205817584 0.000000000046 -1030.11205818 8 1.025965550498e+03 -5.638895508493e+03 1.965448936647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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) PT63335.300S 2022-09-10T06:25:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N 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 -0.053613 -0.084978 -0.257538 -0.312456 -0.395263 -0.310720 0.099417 0.286127 0.215730 -0.675833 0.185108 -0.286637 0.087686 -0.638636 0.555973 -0.011640 0.140517 -0.207346 -0.325028 -0.094707 0.050709 -0.474776 0.166576 0.099076 0.134783 0.127476 0.297679 0.296227 0.099959 0.156493 0.123926 0.126728 0.122628 0.160356 0.161108 0.147260 0.144090 0.143538 -0.00000 -19.18095 -19.17330 -19.11268 -19.11102 -14.36739 -14.36736 -10.33823 -10.33459 -10.24599 -10.23767 -10.23763 -10.23270 -10.18744 -10.18464 -10.18399 -10.18273 -10.17975 -10.17829 -10.17822 -10.17700 -10.17511 -10.17463 -1.12746 -1.12257 -1.04110 -1.03154 -0.96499 -0.96323 -0.86696 -0.85661 -0.79160 -0.77639 -0.75763 -0.75642 -0.74723 -0.67731 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2.07431 2.07847 2.09952 2.14825 2.15269 2.17346 2.19350 2.21670 2.22492 2.23330 2.23500 2.25767 2.26709 2.27209 2.33190 2.34975 2.36588 2.39053 2.39566 2.40525 2.40630 2.41246 2.41962 2.44385 2.44466 2.45551 2.45623 2.48529 2.49584 2.49797 2.50878 2.53738 2.57783 2.60218 2.60428 2.61529 2.62489 2.62690 2.63861 2.66257 2.67519 2.67700 2.68516 2.68732 2.69461 2.70109 2.70711 2.71402 2.71806 2.73697 2.74771 2.75498 2.76026 2.76672 2.77516 2.77716 2.79596 2.80002 2.80377 2.81167 2.81714 2.81906 2.83008 2.83887 2.84484 2.86026 2.86916 2.88291 2.89293 2.89870 2.90440 2.90896 2.92117 2.93371 2.93774 2.94466 2.98806 3.00434 3.00642 3.04471 3.06195 3.07439 3.08054 3.08222 3.09653 3.11411 3.14205 3.15072 3.19353 3.19537 3.20394 3.25570 3.26480 3.32555 3.33186 3.35346 3.36109 3.36656 3.37902 3.38504 3.41170 3.43899 3.44311 3.49033 3.51859 3.53137 3.55214 3.57613 3.62765 3.64124 3.65797 3.68003 3.70651 3.78738 3.79869 3.80488 3.86599 3.87458 3.88382 3.90003 3.90804 3.91387 3.99212 4.01758 4.04980 4.05439 4.09264 4.10529 4.14839 4.14981 4.16991 4.18176 4.21533 4.25416 4.79867 4.80735 4.84855 4.85100 4.98319 5.03755 5.05061 5.05542 5.07655 5.09428 5.26544 5.28357 5.42007 5.45218 5.72485 5.78478 5.87933 5.92972 23.60454 23.62533 23.84210 23.85101 23.85960 23.94214 23.95094 23.95131 23.95648 23.96205 24.06612 24.07008 24.09664 24.10016 24.18833 24.19477 35.62340 35.63428 49.91041 49.93846 50.02729 50.03028 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 O O O O N N 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 -0.070336 -0.101257 -0.255015 -0.308190 -0.394990 -0.317197 0.116043 0.290920 0.248919 -0.726702 0.182085 -0.292297 0.094432 -0.684409 0.585841 -0.002572 0.141589 -0.204600 -0.325479 -0.098150 0.053858 -0.477181 0.169247 0.102148 0.139283 0.129905 0.299837 0.299543 0.102922 0.159725 0.126050 0.128809 0.124537 0.161890 0.162786 0.148368 0.145149 0.144487 -0.00000 1.02813240e+00 -9.22525133e-02 -4.30972002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6133 -0.2345 -1.0954 2.8432 -97.4313 -120.8103 -130.0960 5.7407 5.7846 2.1950 18.6812 -4.6978 -13.9834 5.7407 5.7846 2.1950 140.7734 16.2851 -0.7770 44.0207 -66.8242 20.5362 6.0446 -14.5974 -7.6186 -17.2287 -13062.4038 -1961.3356 -412.6365 -128.4042 -108.2900 -67.9733 22.4814 11.5219 23.1178 -2539.4483 -2477.2669 -433.8219 91.4023 81.0255 -35.3424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1030.1120582 7.463E-9 5.476E-6 13.8355025,-3.6280006,-10.2075019,-4.0360471,4.6857392,-1.8263648 C01 [X(C16H16N2O4)] -1.0323711 -0.087042 0.4218261 -0.000029088 0.000006467 0.000008953 -0.000002342 0.000006739 -0.000004231 -0.000003795 -0.000004576 0.000007521 0.000000988 0.000000062 -0.000001975 0.000000357 0.000000150 -0.000000778 -0.000007127 -0.000001066 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8736,.4054,.8091;-5.5107,-.8243,-.2636;2.2171,1.2399,-.85;-3.4345,-1.6102,.2226;-3.8494,.6372,-.1232;2.9384,-.3657,.645;-2.5868,1.2371,.0399;-.2247,1.1903,.4587;-1.4256,.5075,.3143;-2.5117,2.6315,-.0874;-.1289,2.5714,.3417;-1.2931,3.2825,.0615;4.2697,-.6193,.2546;4.9811,-1.5741,.9953;4.8963,.0287,-.8167;2.0448,.507,.0908;-4.1805,-.6904,-.0282;6.2983,-1.8774,.672;6.2179,-.2868,-1.1272;6.9276,-1.2344,-.3934;-6.0272,-2.176,-.2024;-7.5114,-2.1018,-.4944;-1.451,-.5659,.417;-3.4081,3.204,-.3028;.8249,3.0673,.4479;-1.2492,4.3604,-.0413;-4.619,1.2526,-.3401;2.5839,-.8977,1.426;4.4992,-2.0797,1.8265;4.3546,.7628,-1.3929;6.8321,-2.6186,1.2559;6.6936,.2205,-1.9591;7.9544,-1.47,-.6467;-5.8234,-2.5852,.7901;-5.4945,-2.7887,-.9337;-7.944,-3.105,-.4585;-7.6924,-1.6837,-1.4871;-8.0227,-1.4793,.2434; Gaussian 16 GINC-BELVIS25 APULGAR Optimization desmedipham CONF15 gas EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8736,.4054,.8091;-5.5107,-.8243,-.2636;2.2171,1.2399,-.85;-3.4345,-1.6102,.2226;-3.8494,.6372,-.1232;2.9384,-.3657,.645;-2.5868,1.2371,.0399;-.2247,1.1903,.4587;-1.4256,.5075,.3143;-2.5117,2.6315,-.0874;-.1289,2.5714,.3417;-1.2931,3.2825,.0615;4.2697,-.6193,.2546;4.9811,-1.5741,.9953;4.8963,.0287,-.8167;2.0448,.507,.0908;-4.1805,-.6904,-.0282;6.2983,-1.8774,.672;6.2179,-.2868,-1.1272;6.9276,-1.2344,-.3934;-6.0272,-2.176,-.2024;-7.5114,-2.1018,-.4944;-1.451,-.5659,.417;-3.4081,3.204,-.3028;.8249,3.0673,.4479;-1.2492,4.3604,-.0413;-4.619,1.2526,-.3401;2.5839,-.8977,1.426;4.4992,-2.0797,1.8265;4.3546,.7628,-1.3929;6.8321,-2.6186,1.2559;6.6936,.2205,-1.9591;7.9544,-1.47,-.6467;-5.8234,-2.5852,.7901;-5.4945,-2.7887,-.9337;-7.944,-3.105,-.4585;-7.6924,-1.6837,-1.4871;-8.0227,-1.4793,.2434; Optimization desmedipham CONF15 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/2_herbicidas/group5/desmedipham/gas/CONF15/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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3946 1.3777 1.3575 1.4484 1.205 1.2106 1.4073 1.3716 1.009 1.4104 1.3664 1.0093 1.3986 1.4022 1.389 1.3894 1.0785 1.3896 1.0851 1.3927 1.0803 1.0836 1.4022 1.4002 1.3898 1.0858 1.3937 1.079 1.3944 1.0841 1.3929 1.0843 1.0835 1.5145 1.0927 1.0926 1.0931 1.0923 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 119.8013 115.734 128.4018 116.6966 114.9014 128.3079 116.8014 114.8867 123.0378 117.4758 119.4861 115.4856 121.7577 122.6527 118.7973 121.2219 119.9805 120.2028 119.895 119.9022 117.833 120.591 121.5664 121.0267 119.4263 119.547 117.0769 123.4342 119.4889 120.4379 119.7537 119.8084 119.3402 119.9187 120.7411 124.9906 107.3003 127.7091 124.385 108.6675 126.9474 120.317 119.3807 120.3022 121.3211 118.7488 119.9301 119.095 120.4006 120.5044 107.1906 108.745 108.7389 112.0982 112.0999 107.8801 109.6633 110.875 110.8823 108.3964 108.3971 108.5533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 129.9702 -53.6449 0.0102 -179.9159 -0.1136 179.9276 -179.8815 58.7305 -58.495 1.2631 -178.9707 -178.6111 1.155 -179.7867 0.2559 0.0894 -179.868 -179.9194 0.126 -0.6968 179.3487 179.9362 0.0127 0.7011 -179.2224 -179.9936 -0.1782 0.2447 -179.9399 -179.9417 0.0679 -0.1669 179.8427 176.3534 -3.4644 0.0042 -179.8135 -176.4501 4.6589 -0.3263 -179.2173 -0.1653 179.8904 179.8251 -0.1192 0.404 -179.6517 179.2836 -0.7722 -179.9325 0.0868 0.024 -179.9568 179.9054 -0.2004 -0.0481 179.8461 0.0174 -179.9765 179.9981 0.0043 0.032 179.9711 -179.8614 0.0778 -0.0339 -179.992 179.96 0.0018 0.0091 179.9673 -179.9294 0.0288 179.9959 60.3296 -60.3324 -60.7513 179.5825 58.9204 60.7495 -58.9167 -179.5787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00206 0.00218 0.00237 0.00279 0.00312 0.00467 0.00505 0.00788 0.00977 0.01434 0.01537 0.01621 0.01627 0.01693 0.01723 0.01880 0.01959 0.02150 0.02261 0.02298 0.02310 0.02328 0.02459 0.02615 0.02627 0.02807 0.02866 0.02895 0.02904 0.04370 0.04495 0.04722 0.06184 0.07917 0.07925 0.09557 0.10983 0.11004 0.11280 0.11575 0.11842 0.11850 0.12175 0.12213 0.12285 0.12468 0.12533 0.12693 0.12795 0.13524 0.16579 0.16812 0.17645 0.18136 0.18379 0.19193 0.19338 0.19855 0.20464 0.20969 0.21715 0.21954 0.23099 0.24210 0.24488 0.27715 0.28546 0.29089 0.30447 0.31171 0.32381 0.32507 0.32982 0.33544 0.33586 0.34252 0.34353 0.34734 0.35250 0.35271 0.35483 0.35518 0.35672 0.35760 0.35947 0.36193 0.36361 0.36695 0.38602 0.39365 0.41163 0.42004 0.42619 0.45508 0.46186 0.46517 0.46559 0.46837 0.46954 0.47108 0.49625 0.49949 0.50349 0.51645 0.55710 0.55998 0.83696 0.85455 Angle between quadratic step and forces= 76.36 degrees. 1 2 0.00027928 0.00000005 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63548 2.60353 2.56527 2.73699 2.27708 2.28769 2.65947 2.59189 1.90667 2.66531 2.58214 1.90727 2.64293 2.64981 2.62483 2.62553 2.03808 2.62597 2.05058 2.63174 2.04139 2.04779 2.64975 2.64593 2.62632 2.05183 2.63375 2.03909 2.63508 2.04862 2.63216 2.04900 2.04753 2.86200 2.06483 2.06476 2.06573 2.06413 2.06418 2.09093 2.01994 2.24103 2.03674 2.00541 2.23940 2.03857 2.00515 2.14741 2.05034 2.08543 2.01560 2.12507 2.14069 2.07340 2.11572 2.09406 2.09793 2.09256 2.09269 2.05657 2.10471 2.12173 2.11231 2.08438 2.08649 2.04338 2.15433 2.08547 2.10204 2.09010 2.09105 2.08288 2.09298 2.10733 2.18150 1.87274 2.22894 2.17093 1.89661 2.21565 2.09993 2.08359 2.09967 2.11745 2.07256 2.09317 2.07860 2.10139 2.10320 1.87083 1.89796 1.89785 1.95648 1.95651 1.88286 1.91399 1.93513 1.93526 1.89187 1.89189 1.89461 2.26841 -0.93628 0.00018 -3.14012 -0.00198 3.14033 -3.13952 1.02504 -1.02093 0.02205 -3.12363 -3.11735 0.02016 -3.13787 0.00447 0.00156 -3.13929 -3.14019 0.00220 -0.01216 3.13022 3.14048 0.00022 0.01224 -3.12802 -3.14148 -0.00311 0.00427 -3.14054 -3.14058 0.00118 -0.00291 3.13885 3.07795 -0.06046 0.00007 -3.13834 -3.07964 0.08131 -0.00570 -3.12793 -0.00288 3.13968 3.13854 -0.00208 0.00705 -3.13551 3.12909 -0.01348 -3.14041 0.00152 0.00042 -3.14084 3.13994 -0.00350 -0.00084 3.13891 0.00030 -3.14118 3.14156 0.00007 0.00056 3.14109 -3.13917 0.00136 -0.00059 -3.14145 3.14089 0.00003 0.00016 3.14102 -3.14036 0.00050 3.14152 1.05295 -1.05300 -1.06031 3.13431 1.02836 1.06028 -1.02829 -3.13424 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 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-0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00000 2.63542 2.60362 2.56528 2.73702 2.27705 2.28769 2.65947 2.59189 1.90667 2.66531 2.58212 1.90727 2.64294 2.64981 2.62484 2.62554 2.03809 2.62598 2.05058 2.63174 2.04139 2.04779 2.64974 2.64594 2.62633 2.05183 2.63375 2.03909 2.63508 2.04862 2.63217 2.04900 2.04754 2.86199 2.06482 2.06476 2.06574 2.06414 2.06418 2.09090 2.01992 2.24104 2.03673 2.00541 2.23938 2.03857 2.00516 2.14742 2.05035 2.08542 2.01564 2.12507 2.14066 2.07343 2.11572 2.09403 2.09793 2.09257 2.09268 2.05659 2.10471 2.12172 2.11231 2.08438 2.08649 2.04339 2.15433 2.08547 2.10204 2.09010 2.09104 2.08288 2.09298 2.10732 2.18148 1.87272 2.22899 2.17093 1.89660 2.21565 2.09993 2.08358 2.09968 2.11745 2.07256 2.09317 2.07860 2.10139 2.10319 1.87083 1.89795 1.89783 1.95650 1.95652 1.88287 1.91399 1.93515 1.93527 1.89186 1.89188 1.89461 2.26833 -0.93634 0.00020 -3.14009 -0.00194 3.14035 -3.13983 1.02473 -1.02124 0.02188 -3.12378 -3.11750 0.02003 -3.13785 0.00446 0.00156 -3.13931 -3.14056 0.00179 -0.01220 3.13014 3.14068 0.00044 0.01212 -3.12812 -3.14146 -0.00308 0.00428 -3.14052 -3.14060 0.00116 -0.00293 3.13883 3.07796 -0.06047 0.00007 -3.13835 -3.07965 0.08128 -0.00570 -3.12795 -0.00288 3.13968 3.13855 -0.00208 0.00705 -3.13550 3.12911 -0.01345 -3.14045 0.00148 0.00042 -3.14084 3.13997 -0.00346 -0.00085 3.13891 0.00031 -3.14118 3.14157 0.00008 0.00057 3.14109 -3.13917 0.00135 -0.00059 -3.14146 3.14090 0.00003 0.00016 3.14102 -3.14036 0.00050 3.14150 1.05294 -1.05303 -1.06033 3.13429 1.02832 1.06028 -1.02828 -3.13424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001199 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.684477e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3946 1.3777 1.3575 1.4484 1.205 1.2106 1.4073 1.3716 1.009 1.4104 1.3664 1.0093 1.3986 1.4022 1.389 1.3894 1.0785 1.3896 1.0851 1.3927 1.0803 1.0836 1.4022 1.4002 1.3898 1.0858 1.3937 1.079 1.3944 1.0841 1.3929 1.0843 1.0835 1.5145 1.0927 1.0926 1.0931 1.0923 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 119.8013 115.734 128.4018 116.6966 114.9014 128.3079 116.8014 114.8867 123.0378 117.4758 119.4861 115.4856 121.7577 122.6527 118.7973 121.2219 119.9805 120.2028 119.895 119.9022 117.833 120.591 121.5664 121.0267 119.4263 119.547 117.0769 123.4342 119.4889 120.4379 119.7537 119.8084 119.3402 119.9187 120.7411 124.9906 107.3003 127.7091 124.385 108.6675 126.9474 120.317 119.3807 120.3022 121.3211 118.7488 119.9301 119.095 120.4006 120.5044 107.1906 108.745 108.7389 112.0982 112.0999 107.8801 109.6633 110.875 110.8823 108.3964 108.3971 108.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 129.9702 -53.6449 0.0102 -179.9159 -0.1136 179.9276 -179.8815 58.7305 -58.495 1.2631 -178.9707 -178.6111 1.155 -179.7867 0.2559 0.0894 -179.868 -179.9194 0.126 -0.6968 179.3487 179.9362 0.0127 0.7011 -179.2224 -179.9936 -0.1782 0.2447 -179.9399 -179.9417 0.0679 -0.1669 179.8427 176.3534 -3.4644 0.0042 -179.8135 -176.4501 4.6589 -0.3263 -179.2173 -0.1653 179.8904 179.8251 -0.1192 0.404 -179.6517 179.2836 -0.7722 -179.9325 0.0868 0.024 -179.9568 179.9054 -0.2004 -0.0481 179.8461 0.0174 -179.9765 179.9981 0.0043 0.032 179.9711 -179.8614 0.0778 -0.0339 -179.992 179.96 0.0018 0.0091 179.9673 -179.9294 0.0288 179.9959 60.3296 -60.3324 -60.7513 179.5825 58.9204 60.7495 -58.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1617.4005655680 38 38 38 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 -0.0316023955 0.000000 6.589494 0.000000 2.292177 8.020173 0.000000 4.792345 2.272550 6.419869 0.000000 4.819621 2.217171 6.139460 2.311456 0.000000 2.210174 8.510126 2.309376 6.507016 6.904265 0.000000 3.641050 3.590390 4.885580 2.976515 1.407331 5.784641 0.000000 1.394636 5.702803 2.770827 4.266368 3.712484 3.529970 2.399359 0.000000 2.354014 4.335363 3.893756 2.920417 2.466328 4.462720 1.398580 1.389000 0.000000 4.149642 4.579038 4.987939 4.352061 2.401611 6.262826 1.402219 2.757875 2.419259 0.000000 2.432086 6.392230 2.949006 5.331755 4.218851 4.257538 2.812896 1.389368 2.437649 2.421876 0.000000 3.678470 5.895732 4.162251 5.343307 3.683208 5.617384 2.420263 2.382573 2.789724 1.389602 1.392658 0.000000 3.590473 9.796293 2.981692 7.767814 8.224432 1.410421 7.106630 4.849368 5.806044 7.528161 5.434752 6.797561 0.000000 4.563450 10.593628 4.354717 8.451138 9.171589 2.399130 8.129483 5.918638 6.770716 8.660372 6.612472 7.989014 1.402185 0.000000 4.355229 10.456580 2.940511 8.553960 8.794232 2.475061 7.628311 5.403809 6.440156 7.885801 5.749818 7.047528 1.400166 2.420634 0.000000 1.377727 7.680053 1.204977 5.875639 5.899471 1.366411 4.689051 2.398545 3.477606 5.030655 3.008328 4.341228 2.499135 3.710897 3.030434 0.000000 5.238819 1.357483 6.732772 1.210595 1.371568 7.157980 2.501963 4.407070 3.023482 3.717968 5.214521 4.912115 8.455265 9.260867 9.139364 6.340507 0.000000 5.887108 11.892737 5.356383 9.746901 10.484799 3.684485 9.436348 7.211528 8.091634 9.925927 7.823711 9.199304 2.423243 1.389787 2.795570 4.910743 10.569060 0.000000 5.726283 11.772616 4.291205 9.835802 10.159303 3.728566 9.011482 6.797360 7.818699 9.263053 7.114014 8.400497 2.411496 2.773319 1.393722 4.419072 10.464092 2.402792 0.000000 6.386431 12.445724 5.340425 10.387233 10.941611 4.212729 9.839699 7.600062 8.562193 10.204910 8.051050 9.390949 2.804027 2.415040 2.429168 5.206591 11.127404 1.394424 1.392878 0.000000 7.436879 1.448354 8.947387 2.687472 3.558620 9.185658 4.852307 6.740776 5.351871 5.956883 7.591034 7.230287 10.423948 11.089605 11.160721 8.511239 2.376518 12.360086 12.424413 12.990345 0.000000 8.848314 2.384967 10.292552 4.168515 4.588092 10.654101 5.973755 8.052463 6.670751 6.896850 8.777168 8.244199 11.897654 12.592097 12.593465 9.923152 3.647517 13.860724 13.863201 14.465384 1.514507 0.000000 2.549641 4.124449 4.280290 2.250106 2.737034 4.399828 2.164013 2.142351 1.078508 3.406312 3.405304 3.868000 5.723286 6.536284 6.493411 3.671235 2.768368 7.863657 7.827788 8.444201 4.890577 6.318086 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3.630899 4.391587 6.380513 4.535391 5.862344 2.071632 2.527811 3.351951 2.011578 6.921996 3.914772 4.483070 4.721383 8.856385 10.346587 4.172310 7.464283 4.446572 6.670328 7.721620 0.000000 4.511781 10.302528 4.836511 8.107829 8.993396 2.601951 8.025217 5.905850 6.639526 8.660943 6.727349 8.088240 2.157814 1.085782 3.404413 3.965817 8.983711 2.147251 3.859098 3.396992 10.720538 12.232799 6.299453 9.745555 6.472474 8.832227 9.946813 2.286055 0.000000 4.134516 10.055768 2.256419 8.301340 8.302585 2.726216 7.103571 4.957954 6.032478 7.234830 5.136317 6.353011 2.152187 3.399535 1.079039 2.757155 8.764827 3.874607 2.155047 3.407111 10.855210 12.239918 6.224642 8.210141 4.599783 6.795026 9.048380 3.720065 4.297149 0.000000 6.696899 12.564728 6.373504 10.367646 11.251466 4.539840 10.249888 8.058642 8.879660 10.801639 8.730863 10.112807 3.400784 2.141281 3.879602 5.834795 11.253619 1.084081 3.390194 2.155251 12.949243 14.459128 8.574786 11.882449 8.310779 10.756266 12.192617 4.586707 2.461393 4.958635 0.000000 6.447466 12.365721 4.723205 10.520960 10.709720 4.607226 9.547511 7.392511 8.436370 9.698156 7.574112 8.788987 3.388341 3.857575 2.138178 5.088732 11.081694 3.388176 1.084283 2.150084 13.063201 14.467913 8.520474 10.662457 6.952674 9.159996 11.474338 5.440466 4.943357 2.466901 4.291314 0.000000 7.468263 13.486029 6.348398 11.422956 12.001813 5.296114 10.904890 8.671625 9.634249 11.255012 9.091211 10.421347 3.887531 3.398121 3.409826 6.275004 12.175657 2.155815 2.155516 1.083509 14.006460 15.479484 9.508454 12.291050 8.521452 10.911785 12.868424 5.784997 4.292666 4.301271 2.489712 2.483875 0.000000 7.334443 2.075758 9.053802 2.641853 3.887833 9.039725 5.064490 6.760935 5.397388 6.241153 7.695421 7.448838 10.296784 10.853718 11.150264 8.482912 2.638044 12.142992 12.407749 12.876881 1.092661 2.175482 4.830657 6.367349 8.733183 8.357988 4.178133 8.598532 10.386838 10.934687 12.664141 13.118915 13.897393 0.000000 7.334338 2.075653 8.700920 2.639971 3.885985 8.915003 5.060696 6.748533 5.383170 6.244409 7.690748 7.450006 10.072719 10.720809 10.766724 8.291724 2.636250 11.936521 11.978238 12.530649 1.092624 2.175475 4.807882 6.376827 8.725663 8.362348 4.177471 8.625796 10.392104 10.479991 12.520731 12.595935 13.516515 1.766587 0.000000 9.574943 3.340770 11.058007 4.799334 5.557264 11.275987 6.913952 8.881376 7.492446 7.909201 9.692153 9.236105 12.484519 13.096432 13.222095 10.636001 4.492194 14.339791 14.455079 14.988938 2.145426 1.093138 7.026600 7.771899 10.761638 10.036248 5.482581 10.920600 12.692744 12.926316 14.883174 15.085447 15.983411 2.515124 2.515118 0.000000 9.111078 2.644858 10.351324 4.588854 4.692083 10.922230 6.077002 8.234792 6.878829 6.886145 8.868805 8.246914 12.135003 12.914770 12.722307 10.104489 3.930435 14.157633 13.984842 14.667685 2.160040 1.092293 6.620403 6.606570 9.942812 8.951795 4.402610 10.710011 12.640041 12.293229 14.810722 14.519099 15.670792 3.080776 2.521484 1.772484 0.000000 9.111254 2.644999 10.650903 4.590042 4.693673 11.024770 6.080232 8.245076 6.890084 6.883219 8.872936 8.245898 12.322457 13.025858 13.049861 10.262667 3.931720 14.332940 14.355978 14.965823 2.160148 1.092314 6.637120 6.597402 9.949501 8.947738 4.403265 10.688085 12.635810 12.684691 14.932749 14.976934 16.001869 2.521622 3.080842 1.772509 1.773563 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9271,.3953,-.7947;5.4756,-.7716,.2377;-2.2569,1.2649,.8574;3.3987,-1.5811,-.2049;3.8044,.6767,.0784;-2.9855,-.3825,-.5878;2.5367,1.2654,-.0859;.1705,1.1949,-.4769;1.3768,.5225,-.3284;2.4551,2.6621,.0065;.0681,2.578,-.3942;1.2312,3.3024,-.1454;-4.311,-.6333,-.1762;-5.025,-1.6106,-.884;-4.9294,.0387,.8852;-2.0909,.5089,-.0661;4.1421,-.651,.0139;-6.3368,-1.9127,-.5384;-6.2457,-.2759,1.2184;-6.958,-1.246,.5171;5.9991,-2.1217,.2055;7.486,-2.0318,.4789;1.4072,-.5529,-.4038;3.3505,3.2448,.1971;-.8897,3.0658,-.5025;1.1823,4.3823,-.0699;4.5729,1.3016,.2709;-2.6366,-.9325,-1.3587;-4.5494,-2.1349,-1.7073;-4.3856,.7903,1.4362;-6.8728,-2.6716,-1.097;-6.715,.25,2.0422;-7.9806,-1.4805,.7878;5.7867,-2.5574,-.7738;5.4781,-2.7183,.9582;7.9239,-3.0333,.4639;7.6755,-1.5874,1.4585;7.9855,-1.4258,-.2803; 0.6192002 0.0905733 0.0815380 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= 580 RedAO= T EigKep= 1.68D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 7.88D-07 NBFU= 579 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11205817591 -1030.11205818 1 1.025965550831e+03 -5.638895502790e+03 1.965448930611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11899 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 680000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 66.41% of shell-pairs survive, threshold= 0.20 IRatSp=66. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 3.06D+02 6.31D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 7.55D+01 1.59D+00. 114 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 5.47D-01 6.01D-02. 114 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 2.80D-03 4.06D-03. 114 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 7.72D-06 1.52D-04. 107 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 1.26D-08 8.10D-06. 42 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 1.62D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 2.05D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.996 11.008 216.261 -1.511 18.234 148.746 398.307 21.230 340.385 -3.302 46.518 244.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57723.200S 2022-09-10T07:25:44.000 -19.18095 -19.17330 -19.11268 -19.11102 -14.36739 -14.36736 -10.33823 -10.33459 -10.24599 -10.23767 -10.23763 -10.23270 -10.18744 -10.18464 -10.18399 -10.18273 -10.17975 -10.17829 -10.17822 -10.17700 -10.17511 -10.17463 -1.12746 -1.12257 -1.04110 -1.03154 -0.96499 -0.96323 -0.86696 -0.85661 -0.79160 -0.77639 -0.75763 -0.75642 -0.74723 -0.67731 -0.67317 -0.63493 -0.63085 -0.61896 -0.59539 -0.58646 -0.57096 -0.55945 -0.54208 -0.51767 -0.50837 -0.50571 -0.50173 -0.49036 -0.47529 -0.46813 -0.45769 -0.45397 -0.45041 -0.44428 -0.44199 -0.42979 -0.42527 -0.42406 -0.40670 -0.39827 -0.39291 -0.38975 -0.37752 -0.37316 -0.37028 -0.36861 -0.35653 -0.34233 -0.32495 -0.31758 -0.31607 -0.29742 -0.29516 -0.26295 -0.25905 -0.23495 -0.23077 -0.02757 -0.02236 -0.02028 -0.01402 -0.00656 -0.00156 0.00652 0.01410 0.01965 0.02550 0.02894 0.03430 0.03642 0.03818 0.04218 0.04305 0.04662 0.04759 0.05303 0.06030 0.06081 0.06439 0.06865 0.07196 0.07559 0.07978 0.08247 0.08465 0.08827 0.09399 0.09829 0.09877 0.10179 0.11088 0.11409 0.12144 0.12501 0.12622 0.13039 0.13173 0.13643 0.13908 0.13968 0.14309 0.14553 0.14829 0.15162 0.15381 0.15554 0.16094 0.16448 0.16762 0.16913 0.17057 0.17644 0.18093 0.18590 0.18999 0.19041 0.19356 0.19540 0.19658 0.19967 0.20130 0.20300 0.20638 0.20738 0.21161 0.21405 0.21680 0.21856 0.22065 0.22635 0.22668 0.22903 0.23303 0.23464 0.23835 0.23980 0.24389 0.24657 0.24804 0.25069 0.25546 0.25962 0.26012 0.26318 0.26754 0.26990 0.27422 0.27797 0.28368 0.28469 0.28831 0.29524 0.29847 0.30212 0.30626 0.30926 0.31043 0.31120 0.31505 0.31861 0.32264 0.32490 0.32705 0.33139 0.34330 0.34714 0.34919 0.36022 0.36326 0.36641 0.36945 0.37621 0.37775 0.37979 0.39253 0.39959 0.40075 0.40526 0.41680 0.42583 0.42880 0.43460 0.45400 0.45795 0.46864 0.47852 0.48860 0.49938 0.50608 0.50772 0.50996 0.52521 0.52856 0.53294 0.53726 0.54452 0.54661 0.55165 0.55576 0.55931 0.56664 0.57181 0.57678 0.58049 0.58439 0.59275 0.59727 0.60005 0.60767 0.60916 0.61611 0.62488 0.63388 0.63434 0.63674 0.64782 0.65012 0.65423 0.65880 0.66782 0.67899 0.68321 0.68437 0.68819 0.69113 0.69536 0.69986 0.70128 0.70682 0.71341 0.71543 0.71957 0.73233 0.73651 0.74044 0.74558 0.75058 0.75320 0.77358 0.77882 0.78895 0.79645 0.81632 0.82501 0.83032 0.83437 0.83884 0.84857 0.85804 0.86197 0.86728 0.87525 0.87777 0.88328 0.88660 0.89469 0.90407 0.91038 0.92143 0.92617 0.93476 0.94012 0.96576 0.96839 0.97588 0.98030 0.99215 1.00564 1.00827 1.01116 1.01804 1.02761 1.03535 1.04579 1.05198 1.06431 1.07479 1.07842 1.09305 1.09485 1.09988 1.10577 1.11367 1.11532 1.13212 1.13423 1.14452 1.15559 1.16675 1.17432 1.17900 1.19537 1.20306 1.21195 1.22606 1.23987 1.24046 1.24484 1.24714 1.27570 1.29389 1.31766 1.32837 1.35071 1.36007 1.36459 1.36949 1.39725 1.41790 1.44065 1.44539 1.45479 1.48172 1.49702 1.50379 1.50644 1.51455 1.51713 1.51734 1.53520 1.54745 1.55197 1.55329 1.55958 1.56210 1.56361 1.56676 1.56903 1.57648 1.57863 1.59937 1.61424 1.61810 1.63931 1.64602 1.64848 1.65028 1.65762 1.66252 1.66296 1.67262 1.69453 1.71254 1.72020 1.72643 1.73902 1.75541 1.76271 1.77068 1.77519 1.77854 1.79132 1.79720 1.81184 1.81695 1.84439 1.85108 1.86146 1.86889 1.87174 1.89461 1.89638 1.90599 1.91471 1.91678 1.92284 1.92682 1.94278 1.94624 1.95161 1.96613 1.96791 1.97832 1.98272 1.98665 1.99569 2.00574 2.01779 2.02119 2.03465 2.04788 2.05903 2.07055 2.07431 2.07847 2.09952 2.14825 2.15269 2.17346 2.19350 2.21670 2.22492 2.23330 2.23500 2.25767 2.26709 2.27209 2.33190 2.34975 2.36588 2.39053 2.39566 2.40525 2.40630 2.41246 2.41962 2.44385 2.44466 2.45551 2.45623 2.48529 2.49584 2.49797 2.50878 2.53738 2.57783 2.60218 2.60428 2.61529 2.62489 2.62690 2.63861 2.66257 2.67519 2.67700 2.68516 2.68732 2.69461 2.70109 2.70711 2.71402 2.71806 2.73697 2.74771 2.75498 2.76026 2.76672 2.77516 2.77716 2.79596 2.80002 2.80377 2.81167 2.81714 2.81906 2.83008 2.83887 2.84484 2.86026 2.86916 2.88291 2.89293 2.89870 2.90440 2.90896 2.92117 2.93371 2.93774 2.94466 2.98806 3.00434 3.00642 3.04471 3.06195 3.07439 3.08054 3.08222 3.09653 3.11411 3.14205 3.15072 3.19353 3.19537 3.20394 3.25570 3.26480 3.32555 3.33186 3.35346 3.36109 3.36656 3.37902 3.38504 3.41170 3.43899 3.44311 3.49033 3.51859 3.53137 3.55214 3.57613 3.62765 3.64124 3.65797 3.68003 3.70651 3.78738 3.79869 3.80488 3.86599 3.87458 3.88382 3.90003 3.90804 3.91387 3.99212 4.01758 4.04980 4.05439 4.09264 4.10529 4.14839 4.14981 4.16991 4.18176 4.21533 4.25416 4.79867 4.80735 4.84855 4.85100 4.98319 5.03755 5.05061 5.05542 5.07655 5.09428 5.26544 5.28357 5.42007 5.45218 5.72485 5.78478 5.87933 5.92972 23.60454 23.62533 23.84210 23.85101 23.85960 23.94214 23.95094 23.95131 23.95648 23.96205 24.06612 24.07008 24.09664 24.10016 24.18833 24.19477 35.62340 35.63428 49.91041 49.93846 50.02729 50.03028 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 O O O O N N 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 -0.070336 -0.101257 -0.255014 -0.308191 -0.394990 -0.317198 0.116043 0.290920 0.248918 -0.726702 0.182085 -0.292297 0.094432 -0.684409 0.585841 -0.002572 0.141589 -0.204600 -0.325479 -0.098150 0.053858 -0.477181 0.169247 0.102148 0.139283 0.129905 0.299837 0.299543 0.102922 0.159725 0.126050 0.128809 0.124537 0.161890 0.162786 0.148368 0.145149 0.144487 -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 O O O O N N C C C C C C C C C C C C C C C C -0.070336 -0.101257 -0.255014 -0.308191 -0.095153 -0.017655 0.116043 0.290920 0.418165 -0.624554 0.321368 -0.162391 0.094432 -0.581487 0.745567 -0.002572 0.141589 -0.078549 -0.196670 0.026388 0.378534 -0.039177 0.00000 1.02813273e+00 -9.22522624e-02 -4.30970720e-01 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF15 gas Redundant internal coordinates found in file. 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7.690748 7.450006 10.072719 10.720809 10.766724 8.291724 2.636250 11.936521 11.978238 12.530649 1.092624 2.175475 4.807882 6.376827 8.725663 8.362348 4.177471 8.625796 10.392104 10.479991 12.520731 12.595935 13.516515 1.766587 0.000000 9.574943 3.340770 11.058007 4.799334 5.557264 11.275987 6.913952 8.881376 7.492446 7.909201 9.692153 9.236105 12.484519 13.096432 13.222095 10.636001 4.492194 14.339791 14.455079 14.988938 2.145426 1.093138 7.026600 7.771899 10.761638 10.036248 5.482581 10.920600 12.692744 12.926316 14.883174 15.085447 15.983411 2.515124 2.515118 0.000000 9.111078 2.644858 10.351324 4.588854 4.692083 10.922230 6.077002 8.234792 6.878829 6.886145 8.868805 8.246914 12.135003 12.914770 12.722307 10.104489 3.930435 14.157633 13.984842 14.667685 2.160040 1.092293 6.620403 6.606570 9.942812 8.951795 4.402610 10.710011 12.640041 12.293229 14.810722 14.519099 15.670792 3.080776 2.521484 1.772484 0.000000 9.111254 2.644999 10.650903 4.590042 4.693673 11.024770 6.080232 8.245076 6.890084 6.883219 8.872936 8.245898 12.322457 13.025858 13.049861 10.262667 3.931720 14.332940 14.355978 14.965823 2.160148 1.092314 6.637120 6.597402 9.949501 8.947738 4.403265 10.688085 12.635810 12.684691 14.932749 14.976934 16.001869 2.521622 3.080842 1.772509 1.773563 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9271,.3953,-.7947;5.4756,-.7716,.2377;-2.2569,1.2649,.8574;3.3987,-1.5811,-.2049;3.8044,.6767,.0784;-2.9855,-.3825,-.5878;2.5367,1.2654,-.0859;.1705,1.1949,-.4769;1.3768,.5225,-.3284;2.4551,2.6621,.0065;.0681,2.578,-.3942;1.2312,3.3024,-.1454;-4.311,-.6333,-.1762;-5.025,-1.6106,-.884;-4.9294,.0387,.8852;-2.0909,.5089,-.0661;4.1421,-.651,.0139;-6.3368,-1.9127,-.5384;-6.2457,-.2759,1.2184;-6.958,-1.246,.5171;5.9991,-2.1217,.2055;7.486,-2.0318,.4789;1.4072,-.5529,-.4038;3.3505,3.2448,.1971;-.8897,3.0658,-.5025;1.1823,4.3823,-.0699;4.5729,1.3016,.2709;-2.6366,-.9325,-1.3587;-4.5494,-2.1349,-1.7073;-4.3856,.7903,1.4362;-6.8728,-2.6716,-1.097;-6.715,.25,2.0422;-7.9806,-1.4805,.7878;5.7867,-2.5574,-.7738;5.4781,-2.7183,.9582;7.9239,-3.0333,.4639;7.6755,-1.5874,1.4585;7.9855,-1.4258,-.2803; 0.6192002 0.0905733 0.0815380 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= 580 RedAO= T EigKep= 1.68D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 7.88D-07 NBFU= 579 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11205817595 -1030.11205817585 0.000000000096 -1030.11205818 2 1.025965550591e+03 -5.638895501691e+03 1.965448929752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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. PT784.300S 2022-09-10T07:26:35.000 -19.18095 -19.17330 -19.11268 -19.11102 -14.36739 -14.36736 -10.33823 -10.33459 -10.24599 -10.23767 -10.23763 -10.23270 -10.18744 -10.18464 -10.18399 -10.18273 -10.17975 -10.17829 -10.17822 -10.17700 -10.17511 -10.17463 -1.12746 -1.12257 -1.04110 -1.03154 -0.96499 -0.96323 -0.86696 -0.85661 -0.79160 -0.77639 -0.75763 -0.75642 -0.74723 -0.67731 -0.67317 -0.63493 -0.63085 -0.61896 -0.59539 -0.58646 -0.57096 -0.55945 -0.54208 -0.51767 -0.50837 -0.50571 -0.50172 -0.49036 -0.47529 -0.46813 -0.45769 -0.45397 -0.45041 -0.44428 -0.44199 -0.42979 -0.42527 -0.42406 -0.40670 -0.39827 -0.39291 -0.38975 -0.37752 -0.37316 -0.37028 -0.36861 -0.35653 -0.34233 -0.32495 -0.31758 -0.31607 -0.29742 -0.29516 -0.26295 -0.25905 -0.23495 -0.23077 -0.02757 -0.02236 -0.02028 -0.01402 -0.00656 -0.00156 0.00652 0.01410 0.01965 0.02550 0.02894 0.03430 0.03642 0.03818 0.04218 0.04305 0.04662 0.04759 0.05303 0.06030 0.06081 0.06439 0.06865 0.07196 0.07559 0.07978 0.08247 0.08465 0.08827 0.09399 0.09829 0.09877 0.10179 0.11088 0.11409 0.12144 0.12501 0.12622 0.13039 0.13173 0.13643 0.13908 0.13968 0.14309 0.14553 0.14829 0.15162 0.15381 0.15554 0.16094 0.16448 0.16762 0.16913 0.17057 0.17644 0.18093 0.18590 0.18999 0.19041 0.19356 0.19540 0.19658 0.19967 0.20130 0.20300 0.20638 0.20738 0.21161 0.21405 0.21680 0.21856 0.22065 0.22635 0.22668 0.22903 0.23303 0.23464 0.23835 0.23980 0.24389 0.24657 0.24804 0.25069 0.25546 0.25962 0.26012 0.26318 0.26754 0.26990 0.27422 0.27797 0.28368 0.28469 0.28831 0.29524 0.29847 0.30212 0.30626 0.30926 0.31043 0.31120 0.31505 0.31861 0.32264 0.32490 0.32705 0.33139 0.34330 0.34714 0.34919 0.36022 0.36326 0.36641 0.36945 0.37621 0.37775 0.37979 0.39253 0.39959 0.40075 0.40526 0.41680 0.42583 0.42880 0.43460 0.45400 0.45795 0.46864 0.47852 0.48860 0.49938 0.50608 0.50772 0.50996 0.52521 0.52856 0.53294 0.53726 0.54452 0.54661 0.55165 0.55576 0.55931 0.56664 0.57181 0.57678 0.58049 0.58439 0.59275 0.59727 0.60005 0.60767 0.60916 0.61611 0.62488 0.63388 0.63434 0.63674 0.64782 0.65012 0.65423 0.65880 0.66782 0.67899 0.68321 0.68437 0.68819 0.69113 0.69536 0.69986 0.70128 0.70682 0.71341 0.71543 0.71957 0.73233 0.73651 0.74044 0.74558 0.75058 0.75320 0.77358 0.77882 0.78895 0.79645 0.81632 0.82501 0.83032 0.83437 0.83884 0.84857 0.85804 0.86197 0.86728 0.87525 0.87777 0.88328 0.88660 0.89469 0.90407 0.91038 0.92143 0.92617 0.93476 0.94012 0.96576 0.96839 0.97588 0.98030 0.99215 1.00564 1.00827 1.01116 1.01804 1.02761 1.03535 1.04579 1.05198 1.06431 1.07479 1.07842 1.09305 1.09485 1.09988 1.10577 1.11367 1.11532 1.13212 1.13423 1.14452 1.15559 1.16675 1.17432 1.17900 1.19537 1.20306 1.21195 1.22606 1.23987 1.24046 1.24484 1.24714 1.27570 1.29389 1.31766 1.32837 1.35071 1.36007 1.36459 1.36949 1.39725 1.41790 1.44065 1.44539 1.45479 1.48172 1.49702 1.50379 1.50644 1.51455 1.51713 1.51734 1.53520 1.54745 1.55197 1.55329 1.55958 1.56210 1.56361 1.56676 1.56903 1.57648 1.57863 1.59937 1.61424 1.61810 1.63931 1.64602 1.64848 1.65028 1.65762 1.66252 1.66296 1.67262 1.69453 1.71254 1.72020 1.72643 1.73902 1.75541 1.76271 1.77068 1.77519 1.77854 1.79132 1.79720 1.81184 1.81695 1.84439 1.85108 1.86146 1.86889 1.87174 1.89461 1.89638 1.90599 1.91471 1.91678 1.92284 1.92682 1.94278 1.94624 1.95161 1.96613 1.96791 1.97832 1.98272 1.98665 1.99569 2.00574 2.01779 2.02119 2.03465 2.04788 2.05903 2.07055 2.07431 2.07847 2.09952 2.14825 2.15269 2.17346 2.19350 2.21670 2.22492 2.23330 2.23500 2.25767 2.26709 2.27209 2.33190 2.34975 2.36588 2.39053 2.39566 2.40525 2.40630 2.41246 2.41962 2.44385 2.44466 2.45551 2.45623 2.48529 2.49584 2.49797 2.50878 2.53738 2.57783 2.60218 2.60428 2.61529 2.62489 2.62690 2.63861 2.66257 2.67519 2.67700 2.68516 2.68732 2.69461 2.70109 2.70711 2.71402 2.71806 2.73697 2.74771 2.75498 2.76026 2.76672 2.77516 2.77716 2.79596 2.80002 2.80377 2.81167 2.81714 2.81906 2.83008 2.83887 2.84484 2.86026 2.86916 2.88291 2.89293 2.89870 2.90440 2.90896 2.92117 2.93371 2.93774 2.94466 2.98806 3.00434 3.00642 3.04471 3.06195 3.07439 3.08054 3.08222 3.09653 3.11411 3.14205 3.15072 3.19353 3.19537 3.20394 3.25570 3.26480 3.32555 3.33186 3.35346 3.36109 3.36656 3.37902 3.38504 3.41170 3.43899 3.44311 3.49033 3.51859 3.53137 3.55214 3.57613 3.62765 3.64124 3.65797 3.68003 3.70651 3.78738 3.79869 3.80488 3.86599 3.87458 3.88382 3.90003 3.90804 3.91387 3.99212 4.01758 4.04980 4.05439 4.09264 4.10529 4.14839 4.14981 4.16991 4.18176 4.21533 4.25416 4.79867 4.80735 4.84855 4.85100 4.98319 5.03755 5.05061 5.05542 5.07655 5.09428 5.26544 5.28357 5.42007 5.45218 5.72485 5.78478 5.87933 5.92972 23.60454 23.62533 23.84210 23.85101 23.85960 23.94214 23.95094 23.95131 23.95648 23.96205 24.06612 24.07008 24.09664 24.10016 24.18833 24.19477 35.62340 35.63428 49.91041 49.93846 50.02729 50.03028 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 O O O O N N 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 -0.070336 -0.101257 -0.255014 -0.308190 -0.394990 -0.317197 0.116043 0.290920 0.248919 -0.726702 0.182085 -0.292297 0.094432 -0.684409 0.585841 -0.002572 0.141589 -0.204600 -0.325479 -0.098150 0.053858 -0.477181 0.169247 0.102148 0.139283 0.129905 0.299837 0.299543 0.102922 0.159725 0.126050 0.128809 0.124537 0.161890 0.162786 0.148368 0.145149 0.144487 -0.00000 2.6133 -0.2345 -1.0954 2.8432 -97.4313 -120.8103 -130.0960 5.7407 5.7846 2.1950 18.6812 -4.6978 -13.9834 5.7407 5.7846 2.1950 140.7733 16.2851 -0.7770 44.0207 -66.8242 20.5363 6.0446 -14.5974 -7.6186 -17.2287 -13062.4029 -1961.3356 -412.6365 -128.4039 -108.2901 -67.9732 22.4814 11.5219 23.1178 -2539.4483 -2477.2669 -433.8218 91.4023 81.0255 -35.3424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Wavefunction desmedipham CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1120582 RMSD=4.904e-09 Dipole=-1.0323711,-0.0870419,0.4218255 Quadrupole=13.8355098,-3.6280045,-10.2075053,-4.036051,4.6857362,-1.8263655 PG=C01 [X(C16H16N2O4)] 0 0.8735540411 0.4054187365 0.8090971617 0 -5.5106963126 -0.824290247 -0.2635574524 0 2.2170612601 1.2399297263 -0.8500153717 0 -3.4345485573 -1.610239546 0.2226277342 0 -3.8493567283 0.6372456309 -0.1231668835 0 2.9383521614 -0.3656513015 0.6449979276 0 -2.586776634 1.2371366522 0.0399402286 0 -0.2247095096 1.1903128077 0.4587148018 0 -1.4256163294 0.5074516351 0.3143355492 0 -2.5117276568 2.6315394668 -0.0874426257 0 -0.1289274561 2.5714241485 0.3416621583 0 -1.2931100994 3.2825302589 0.0614759824 0 4.2697329816 -0.619302946 0.2546485886 0 4.9811195322 -1.5740576573 0.9952532825 0 4.8963392135 0.0287450138 -0.8167355168 0 2.0447951561 0.506960308 0.090755384 0 -4.1805017444 -0.6903531191 -0.0281785573 0 6.2983219796 -1.8773727263 0.6720129699 0 6.2178911669 -0.2868251217 -1.1271809954 0 6.9275900423 -1.2344487347 -0.3933920752 0 -6.0271766314 -2.1760441175 -0.202401918 0 -7.5114171589 -2.1017534424 -0.494364005 0 -1.4510005997 -0.5658583298 0.4170026402 0 -3.4080617526 3.2039742264 -0.3028138066 0 0.8248880041 3.0673137615 0.447883546 0 -1.2492482328 4.3603965666 -0.0413239119 0 -4.6189669464 1.2525936715 -0.3401038498 0 2.5838548357 -0.8977098895 1.4259572346 0 4.4991818732 -2.0797144211 1.8264992997 0 4.354601595 0.7628298387 -1.3928990633 0 6.8320800688 -2.6186207157 1.2558661261 0 6.693597422 0.2204682181 -1.9590629174 0 7.9544187351 -1.469966492 -0.6466620282 0 -5.8234472704 -2.5852113008 0.7900618594 0 -5.4945464054 -2.7887317501 -0.9336651541 0 -7.9440294491 -3.1050025678 -0.4584551515 0 -7.6923605715 -1.6836601387 -1.4871179482 0 -8.0226750417 -1.479264877 0.2433853345 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8736,.4054,.8091;-5.5107,-.8243,-.2636;2.2171,1.2399,-.85;-3.4345,-1.6102,.2226;-3.8494,.6372,-.1232;2.9384,-.3657,.645;-2.5868,1.2371,.0399;-.2247,1.1903,.4587;-1.4256,.5075,.3143;-2.5117,2.6315,-.0874;-.1289,2.5714,.3417;-1.2931,3.2825,.0615;4.2697,-.6193,.2546;4.9811,-1.5741,.9953;4.8963,.0287,-.8167;2.0448,.507,.0908;-4.1805,-.6904,-.0282;6.2983,-1.8774,.672;6.2179,-.2868,-1.1272;6.9276,-1.2344,-.3934;-6.0272,-2.176,-.2024;-7.5114,-2.1018,-.4944;-1.451,-.5659,.417;-3.4081,3.204,-.3028;.8249,3.0673,.4479;-1.2492,4.3604,-.0413;-4.619,1.2526,-.3401;2.5839,-.8977,1.426;4.4992,-2.0797,1.8265;4.3546,.7628,-1.3929;6.8321,-2.6186,1.2559;6.6936,.2205,-1.9591;7.9544,-1.47,-.6467;-5.8234,-2.5852,.7901;-5.4945,-2.7887,-.9337;-7.944,-3.105,-.4585;-7.6924,-1.6837,-1.4871;-8.0227,-1.4793,.2434; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF15 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 602 A 580 A 580 920 602 79 79 1617.4005655680 38 38 38 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 -0.0316023955 0.000000 6.589494 0.000000 2.292177 8.020173 0.000000 4.792345 2.272550 6.419869 0.000000 4.819621 2.217171 6.139460 2.311456 0.000000 2.210174 8.510126 2.309376 6.507016 6.904265 0.000000 3.641050 3.590390 4.885580 2.976515 1.407331 5.784641 0.000000 1.394636 5.702803 2.770827 4.266368 3.712484 3.529970 2.399359 0.000000 2.354014 4.335363 3.893756 2.920417 2.466328 4.462720 1.398580 1.389000 0.000000 4.149642 4.579038 4.987939 4.352061 2.401611 6.262826 1.402219 2.757875 2.419259 0.000000 2.432086 6.392230 2.949006 5.331755 4.218851 4.257538 2.812896 1.389368 2.437649 2.421876 0.000000 3.678470 5.895732 4.162251 5.343307 3.683208 5.617384 2.420263 2.382573 2.789724 1.389602 1.392658 0.000000 3.590473 9.796293 2.981692 7.767814 8.224432 1.410421 7.106630 4.849368 5.806044 7.528161 5.434752 6.797561 0.000000 4.563450 10.593628 4.354717 8.451138 9.171589 2.399130 8.129483 5.918638 6.770716 8.660372 6.612472 7.989014 1.402185 0.000000 4.355229 10.456580 2.940511 8.553960 8.794232 2.475061 7.628311 5.403809 6.440156 7.885801 5.749818 7.047528 1.400166 2.420634 0.000000 1.377727 7.680053 1.204977 5.875639 5.899471 1.366411 4.689051 2.398545 3.477606 5.030655 3.008328 4.341228 2.499135 3.710897 3.030434 0.000000 5.238819 1.357483 6.732772 1.210595 1.371568 7.157980 2.501963 4.407070 3.023482 3.717968 5.214521 4.912115 8.455265 9.260867 9.139364 6.340507 0.000000 5.887108 11.892737 5.356383 9.746901 10.484799 3.684485 9.436348 7.211528 8.091634 9.925927 7.823711 9.199304 2.423243 1.389787 2.795570 4.910743 10.569060 0.000000 5.726283 11.772616 4.291205 9.835802 10.159303 3.728566 9.011482 6.797360 7.818699 9.263053 7.114014 8.400497 2.411496 2.773319 1.393722 4.419072 10.464092 2.402792 0.000000 6.386431 12.445724 5.340425 10.387233 10.941611 4.212729 9.839699 7.600062 8.562193 10.204910 8.051050 9.390949 2.804027 2.415040 2.429168 5.206591 11.127404 1.394424 1.392878 0.000000 7.436879 1.448354 8.947387 2.687472 3.558620 9.185658 4.852307 6.740776 5.351871 5.956883 7.591034 7.230287 10.423948 11.089605 11.160721 8.511239 2.376518 12.360086 12.424413 12.990345 0.000000 8.848314 2.384967 10.292552 4.168515 4.588092 10.654101 5.973755 8.052463 6.670751 6.896850 8.777168 8.244199 11.897654 12.592097 12.593465 9.923152 3.647517 13.860724 13.863201 14.465384 1.514507 0.000000 2.549641 4.124449 4.280290 2.250106 2.737034 4.399828 2.164013 2.142351 1.078508 3.406312 3.405304 3.868000 5.723286 6.536284 6.493411 3.671235 2.768368 7.863657 7.827788 8.444201 4.890577 6.318086 0.000000 5.234548 4.544175 5.983219 4.842876 2.610577 7.342857 2.158805 3.842979 3.403263 1.085118 3.401204 2.147533 8.595158 9.741300 8.905575 6.096100 3.979683 10.999284 10.272499 11.248711 5.984517 6.710064 4.308116 0.000000 2.686732 7.469294 2.638564 6.330327 5.299046 4.036191 3.892996 2.150559 3.411085 3.407268 1.080256 2.163688 5.049301 6.254295 5.235349 2.858518 6.276991 7.379610 6.543360 7.513713 8.652541 9.853988 4.287256 4.301173 0.000000 4.568518 6.714931 4.733561 6.363466 4.541929 6.351580 3.398579 3.368850 3.873343 2.141245 2.145278 1.083645 7.439366 8.666587 7.558618 5.071207 5.839734 9.817557 8.861937 9.913977 8.098123 9.009960 4.951642 2.462959 2.492675 0.000000 5.675047 2.261523 6.855031 3.148861 1.008967 7.791163 2.067479 4.466709 3.343803 2.530966 4.729120 3.917044 9.103116 10.096276 9.605521 6.719177 2.016083 11.402117 10.973914 11.811486 3.709120 4.431897 3.730414 2.296860 5.792209 4.593769 0.000000 2.236915 8.269317 3.143898 6.178744 6.792797 1.009283 5.763163 3.630899 4.391587 6.380513 4.535391 5.862344 2.071632 2.527811 3.351951 2.011578 6.921996 3.914772 4.483070 4.721383 8.856385 10.346587 4.172310 7.464283 4.446572 6.670328 7.721620 0.000000 4.511781 10.302528 4.836511 8.107829 8.993396 2.601951 8.025217 5.905850 6.639526 8.660943 6.727349 8.088240 2.157814 1.085782 3.404413 3.965817 8.983711 2.147251 3.859098 3.396992 10.720538 12.232799 6.299453 9.745555 6.472474 8.832227 9.946813 2.286055 0.000000 4.134516 10.055768 2.256419 8.301340 8.302585 2.726216 7.103571 4.957954 6.032478 7.234830 5.136317 6.353011 2.152187 3.399535 1.079039 2.757155 8.764827 3.874607 2.155047 3.407111 10.855210 12.239918 6.224642 8.210141 4.599783 6.795026 9.048380 3.720065 4.297149 0.000000 6.696899 12.564728 6.373504 10.367646 11.251466 4.539840 10.249888 8.058642 8.879660 10.801639 8.730863 10.112807 3.400784 2.141281 3.879602 5.834795 11.253619 1.084081 3.390194 2.155251 12.949243 14.459128 8.574786 11.882449 8.310779 10.756266 12.192617 4.586707 2.461393 4.958635 0.000000 6.447466 12.365721 4.723205 10.520960 10.709720 4.607226 9.547511 7.392511 8.436370 9.698156 7.574112 8.788987 3.388341 3.857575 2.138178 5.088732 11.081694 3.388176 1.084283 2.150084 13.063201 14.467913 8.520474 10.662457 6.952674 9.159996 11.474338 5.440466 4.943357 2.466901 4.291314 0.000000 7.468263 13.486029 6.348398 11.422956 12.001813 5.296114 10.904890 8.671625 9.634249 11.255012 9.091211 10.421347 3.887531 3.398121 3.409826 6.275004 12.175657 2.155815 2.155516 1.083509 14.006460 15.479484 9.508454 12.291050 8.521452 10.911785 12.868424 5.784997 4.292666 4.301271 2.489712 2.483875 0.000000 7.334443 2.075758 9.053802 2.641853 3.887833 9.039725 5.064490 6.760935 5.397388 6.241153 7.695421 7.448838 10.296784 10.853718 11.150264 8.482912 2.638044 12.142992 12.407749 12.876881 1.092661 2.175482 4.830657 6.367349 8.733183 8.357988 4.178133 8.598532 10.386838 10.934687 12.664141 13.118915 13.897393 0.000000 7.334338 2.075653 8.700920 2.639971 3.885985 8.915003 5.060696 6.748533 5.383170 6.244409 7.690748 7.450006 10.072719 10.720809 10.766724 8.291724 2.636250 11.936521 11.978238 12.530649 1.092624 2.175475 4.807882 6.376827 8.725663 8.362348 4.177471 8.625796 10.392104 10.479991 12.520731 12.595935 13.516515 1.766587 0.000000 9.574943 3.340770 11.058007 4.799334 5.557264 11.275987 6.913952 8.881376 7.492446 7.909201 9.692153 9.236105 12.484519 13.096432 13.222095 10.636001 4.492194 14.339791 14.455079 14.988938 2.145426 1.093138 7.026600 7.771899 10.761638 10.036248 5.482581 10.920600 12.692744 12.926316 14.883174 15.085447 15.983411 2.515124 2.515118 0.000000 9.111078 2.644858 10.351324 4.588854 4.692083 10.922230 6.077002 8.234792 6.878829 6.886145 8.868805 8.246914 12.135003 12.914770 12.722307 10.104489 3.930435 14.157633 13.984842 14.667685 2.160040 1.092293 6.620403 6.606570 9.942812 8.951795 4.402610 10.710011 12.640041 12.293229 14.810722 14.519099 15.670792 3.080776 2.521484 1.772484 0.000000 9.111254 2.644999 10.650903 4.590042 4.693673 11.024770 6.080232 8.245076 6.890084 6.883219 8.872936 8.245898 12.322457 13.025858 13.049861 10.262667 3.931720 14.332940 14.355978 14.965823 2.160148 1.092314 6.637120 6.597402 9.949501 8.947738 4.403265 10.688085 12.635810 12.684691 14.932749 14.976934 16.001869 2.521622 3.080842 1.772509 1.773563 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9271,.3953,-.7947;5.4756,-.7716,.2377;-2.2569,1.2649,.8574;3.3987,-1.5811,-.2049;3.8044,.6767,.0784;-2.9855,-.3825,-.5878;2.5367,1.2654,-.0859;.1705,1.1949,-.4769;1.3768,.5225,-.3284;2.4551,2.6621,.0065;.0681,2.578,-.3942;1.2312,3.3024,-.1454;-4.311,-.6333,-.1762;-5.025,-1.6106,-.884;-4.9294,.0387,.8852;-2.0909,.5089,-.0661;4.1421,-.651,.0139;-6.3368,-1.9127,-.5384;-6.2457,-.2759,1.2184;-6.958,-1.246,.5171;5.9991,-2.1217,.2055;7.486,-2.0318,.4789;1.4072,-.5529,-.4038;3.3505,3.2448,.1971;-.8897,3.0658,-.5025;1.1823,4.3823,-.0699;4.5729,1.3016,.2709;-2.6366,-.9325,-1.3587;-4.5494,-2.1349,-1.7073;-4.3856,.7903,1.4362;-6.8728,-2.6716,-1.097;-6.715,.25,2.0422;-7.9806,-1.4805,.7878;5.7867,-2.5574,-.7738;5.4781,-2.7183,.9582;7.9239,-3.0333,.4639;7.6755,-1.5874,1.4585;7.9855,-1.4258,-.2803; 0.6192002 0.0905733 0.0815380 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= 580 RedAO= T EigKep= 1.68D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 7.88D-07 NBFU= 579 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11205817595 -1030.11205817589 0.000000000056 -1030.11205818 2 1.025965550591e+03 -5.638895501691e+03 1.965448929752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8525 255.51 0.0539 0.000 77 80 -0.14580 77 81 0.24081 78 80 -0.32832 78 81 -0.14653 78 83 -0.16593 79 80 0.34478 79 81 0.34384 -1029.93373159 2 Singlet-A 4.9422 250.87 0.0120 0.000 76 80 0.26159 76 83 -0.20772 78 82 0.33261 79 82 0.51751 3 Singlet-A 5.0856 243.80 0.3757 0.000 78 80 0.33482 79 80 0.58016 79 81 -0.11630 4 Singlet-A 5.2463 236.32 0.2020 0.000 78 80 0.45460 79 80 -0.13687 79 81 0.47513 5 Singlet-A 5.3044 233.74 0.0800 0.000 77 80 0.10562 78 80 -0.11213 78 81 0.62545 79 81 0.25163 6 Singlet-A 5.3750 230.67 0.0351 0.000 78 84 -0.31887 78 85 0.16214 79 83 0.33062 79 84 0.43981 7 Singlet-A 5.3963 229.76 0.1546 0.000 77 81 0.12995 78 81 0.11935 78 84 0.32676 79 81 -0.15204 79 83 0.45336 79 84 -0.24162 79 85 0.19890 8 Singlet-A 5.4334 228.19 0.0022 0.000 78 82 0.55235 79 82 -0.38241 79 85 0.13785 9 Singlet-A 5.4585 227.14 0.0245 0.000 77 81 -0.11716 78 82 -0.12910 78 83 0.27545 78 84 0.15678 78 85 0.25279 79 81 0.12652 79 83 -0.18103 79 84 0.13987 79 85 0.45432 10 Singlet-A 5.5463 223.54 0.0602 0.000 76 82 0.14740 77 80 -0.13563 78 81 -0.11328 78 83 0.54739 78 85 -0.11141 79 83 0.22943 79 85 -0.21123 PT24940S 2022-09-10T07:52:43.000 -19.18095 -19.17330 -19.11268 -19.11102 -14.36739 -14.36736 -10.33823 -10.33459 -10.24599 -10.23767 -10.23763 -10.23270 -10.18744 -10.18464 -10.18399 -10.18273 -10.17975 -10.17829 -10.17822 -10.17700 -10.17511 -10.17463 -1.12746 -1.12257 -1.04110 -1.03154 -0.96499 -0.96323 -0.86696 -0.85661 -0.79160 -0.77639 -0.75763 -0.75642 -0.74723 -0.67731 -0.67317 -0.63493 -0.63085 -0.61896 -0.59539 -0.58646 -0.57096 -0.55945 -0.54208 -0.51767 -0.50837 -0.50571 -0.50172 -0.49036 -0.47529 -0.46813 -0.45769 -0.45397 -0.45041 -0.44428 -0.44199 -0.42979 -0.42527 -0.42406 -0.40670 -0.39827 -0.39291 -0.38975 -0.37752 -0.37316 -0.37028 -0.36861 -0.35653 -0.34233 -0.32495 -0.31758 -0.31607 -0.29742 -0.29516 -0.26295 -0.25905 -0.23495 -0.23077 -0.02757 -0.02236 -0.02028 -0.01402 -0.00656 -0.00156 0.00652 0.01410 0.01965 0.02550 0.02894 0.03430 0.03642 0.03818 0.04218 0.04305 0.04662 0.04759 0.05303 0.06030 0.06081 0.06439 0.06865 0.07196 0.07559 0.07978 0.08247 0.08465 0.08827 0.09399 0.09829 0.09877 0.10179 0.11088 0.11409 0.12144 0.12501 0.12622 0.13039 0.13173 0.13643 0.13908 0.13968 0.14309 0.14553 0.14829 0.15162 0.15381 0.15554 0.16094 0.16448 0.16762 0.16913 0.17057 0.17644 0.18093 0.18590 0.18999 0.19041 0.19356 0.19540 0.19658 0.19967 0.20130 0.20300 0.20638 0.20738 0.21161 0.21405 0.21680 0.21856 0.22065 0.22635 0.22668 0.22903 0.23303 0.23464 0.23835 0.23980 0.24389 0.24657 0.24804 0.25069 0.25546 0.25962 0.26012 0.26318 0.26754 0.26990 0.27422 0.27797 0.28368 0.28469 0.28831 0.29524 0.29847 0.30212 0.30626 0.30926 0.31043 0.31120 0.31505 0.31861 0.32264 0.32490 0.32705 0.33139 0.34330 0.34714 0.34919 0.36022 0.36326 0.36641 0.36945 0.37621 0.37775 0.37979 0.39253 0.39959 0.40075 0.40526 0.41680 0.42583 0.42880 0.43460 0.45400 0.45795 0.46864 0.47852 0.48860 0.49938 0.50608 0.50772 0.50996 0.52521 0.52856 0.53294 0.53726 0.54452 0.54661 0.55165 0.55576 0.55931 0.56664 0.57181 0.57678 0.58049 0.58439 0.59275 0.59727 0.60005 0.60767 0.60916 0.61611 0.62488 0.63388 0.63434 0.63674 0.64782 0.65012 0.65423 0.65880 0.66782 0.67899 0.68321 0.68437 0.68819 0.69113 0.69536 0.69986 0.70128 0.70682 0.71341 0.71543 0.71957 0.73233 0.73651 0.74044 0.74558 0.75058 0.75320 0.77358 0.77882 0.78895 0.79645 0.81632 0.82501 0.83032 0.83437 0.83884 0.84857 0.85804 0.86197 0.86728 0.87525 0.87777 0.88328 0.88660 0.89469 0.90407 0.91038 0.92143 0.92617 0.93476 0.94012 0.96576 0.96839 0.97588 0.98030 0.99215 1.00564 1.00827 1.01116 1.01804 1.02761 1.03535 1.04579 1.05198 1.06431 1.07479 1.07842 1.09305 1.09485 1.09988 1.10577 1.11367 1.11532 1.13212 1.13423 1.14452 1.15559 1.16675 1.17432 1.17900 1.19537 1.20306 1.21195 1.22606 1.23987 1.24046 1.24484 1.24714 1.27570 1.29389 1.31766 1.32837 1.35071 1.36007 1.36459 1.36949 1.39725 1.41790 1.44065 1.44539 1.45479 1.48172 1.49702 1.50379 1.50644 1.51455 1.51713 1.51734 1.53520 1.54745 1.55197 1.55329 1.55958 1.56210 1.56361 1.56676 1.56903 1.57648 1.57863 1.59937 1.61424 1.61810 1.63931 1.64602 1.64848 1.65028 1.65762 1.66252 1.66296 1.67262 1.69453 1.71254 1.72020 1.72643 1.73902 1.75541 1.76271 1.77068 1.77519 1.77854 1.79132 1.79720 1.81184 1.81695 1.84439 1.85108 1.86146 1.86889 1.87174 1.89461 1.89638 1.90599 1.91471 1.91678 1.92284 1.92682 1.94278 1.94624 1.95161 1.96613 1.96791 1.97832 1.98272 1.98665 1.99569 2.00574 2.01779 2.02119 2.03465 2.04788 2.05903 2.07055 2.07431 2.07847 2.09952 2.14825 2.15269 2.17346 2.19350 2.21670 2.22492 2.23330 2.23500 2.25767 2.26709 2.27209 2.33190 2.34975 2.36588 2.39053 2.39566 2.40525 2.40630 2.41246 2.41962 2.44385 2.44466 2.45551 2.45623 2.48529 2.49584 2.49797 2.50878 2.53738 2.57783 2.60218 2.60428 2.61529 2.62489 2.62690 2.63861 2.66257 2.67519 2.67700 2.68516 2.68732 2.69461 2.70109 2.70711 2.71402 2.71806 2.73697 2.74771 2.75498 2.76026 2.76672 2.77516 2.77716 2.79596 2.80002 2.80377 2.81167 2.81714 2.81906 2.83008 2.83887 2.84484 2.86026 2.86916 2.88291 2.89293 2.89870 2.90440 2.90896 2.92117 2.93371 2.93774 2.94466 2.98806 3.00434 3.00642 3.04471 3.06195 3.07439 3.08054 3.08222 3.09653 3.11411 3.14205 3.15072 3.19353 3.19537 3.20394 3.25570 3.26480 3.32555 3.33186 3.35346 3.36109 3.36656 3.37902 3.38504 3.41170 3.43899 3.44311 3.49033 3.51859 3.53137 3.55214 3.57613 3.62765 3.64124 3.65797 3.68003 3.70651 3.78738 3.79869 3.80488 3.86599 3.87458 3.88382 3.90003 3.90804 3.91387 3.99212 4.01758 4.04980 4.05439 4.09264 4.10529 4.14839 4.14981 4.16991 4.18176 4.21533 4.25416 4.79867 4.80735 4.84855 4.85100 4.98319 5.03755 5.05061 5.05542 5.07655 5.09428 5.26544 5.28357 5.42007 5.45218 5.72485 5.78478 5.87933 5.92972 23.60454 23.62533 23.84210 23.85101 23.85960 23.94214 23.95094 23.95131 23.95648 23.96205 24.06612 24.07008 24.09664 24.10016 24.18833 24.19477 35.62340 35.63428 49.91041 49.93846 50.02729 50.03028 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 O O O O N N 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 -0.070336 -0.101257 -0.255014 -0.308190 -0.394990 -0.317197 0.116043 0.290920 0.248919 -0.726702 0.182085 -0.292297 0.094432 -0.684409 0.585841 -0.002572 0.141589 -0.204600 -0.325479 -0.098150 0.053858 -0.477181 0.169247 0.102148 0.139283 0.129905 0.299837 0.299543 0.102922 0.159725 0.126050 0.128809 0.124537 0.161890 0.162786 0.148368 0.145149 0.144487 -0.00000 2.6133 -0.2345 -1.0954 2.8432 -97.4313 -120.8103 -130.0960 5.7407 5.7846 2.1950 18.6812 -4.6978 -13.9834 5.7407 5.7846 2.1950 140.7733 16.2851 -0.7770 44.0207 -66.8242 20.5363 6.0446 -14.5974 -7.6186 -17.2287 -13062.4029 -1961.3356 -412.6365 -128.4039 -108.2901 -67.9732 22.4814 11.5219 23.1178 -2539.4483 -2477.2669 -433.8218 91.4023 81.0255 -35.3424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Electronic spectrum desmedipham CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1120582 RMSD=4.900e-09 PG=C01 [X(C16H16N2O4)] 0 0.8735540411 0.4054187365 0.8090971617 0 -5.5106963126 -0.824290247 -0.2635574524 0 2.2170612601 1.2399297263 -0.8500153717 0 -3.4345485573 -1.610239546 0.2226277342 0 -3.8493567283 0.6372456309 -0.1231668835 0 2.9383521614 -0.3656513015 0.6449979276 0 -2.586776634 1.2371366522 0.0399402286 0 -0.2247095096 1.1903128077 0.4587148018 0 -1.4256163294 0.5074516351 0.3143355492 0 -2.5117276568 2.6315394668 -0.0874426257 0 -0.1289274561 2.5714241485 0.3416621583 0 -1.2931100994 3.2825302589 0.0614759824 0 4.2697329816 -0.619302946 0.2546485886 0 4.9811195322 -1.5740576573 0.9952532825 0 4.8963392135 0.0287450138 -0.8167355168 0 2.0447951561 0.506960308 0.090755384 0 -4.1805017444 -0.6903531191 -0.0281785573 0 6.2983219796 -1.8773727263 0.6720129699 0 6.2178911669 -0.2868251217 -1.1271809954 0 6.9275900423 -1.2344487347 -0.3933920752 0 -6.0271766314 -2.1760441175 -0.202401918 0 -7.5114171589 -2.1017534424 -0.494364005 0 -1.4510005997 -0.5658583298 0.4170026402 0 -3.4080617526 3.2039742264 -0.3028138066 0 0.8248880041 3.0673137615 0.447883546 0 -1.2492482328 4.3603965666 -0.0413239119 0 -4.6189669464 1.2525936715 -0.3401038498 0 2.5838548357 -0.8977098895 1.4259572346 0 4.4991818732 -2.0797144211 1.8264992997 0 4.354601595 0.7628298387 -1.3928990633 0 6.8320800688 -2.6186207157 1.2558661261 0 6.693597422 0.2204682181 -1.9590629174 0 7.9544187351 -1.469966492 -0.6466620282 0 -5.8234472704 -2.5852113008 0.7900618594 0 -5.4945464054 -2.7887317501 -0.9336651541 0 -7.9440294491 -3.1050025678 -0.4584551515 0 -7.6923605715 -1.6836601387 -1.4871179482 0 -8.0226750417 -1.479264877 0.2433853345 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8736,.4054,.8091;-5.5107,-.8243,-.2636;2.2171,1.2399,-.85;-3.4345,-1.6102,.2226;-3.8494,.6372,-.1232;2.9384,-.3657,.645;-2.5868,1.2371,.0399;-.2247,1.1903,.4587;-1.4256,.5075,.3143;-2.5117,2.6315,-.0874;-.1289,2.5714,.3417;-1.2931,3.2825,.0615;4.2697,-.6193,.2546;4.9811,-1.5741,.9953;4.8963,.0287,-.8167;2.0448,.507,.0908;-4.1805,-.6904,-.0282;6.2983,-1.8774,.672;6.2179,-.2868,-1.1272;6.9276,-1.2344,-.3934;-6.0272,-2.176,-.2024;-7.5114,-2.1018,-.4944;-1.451,-.5659,.417;-3.4081,3.204,-.3028;.8249,3.0673,.4479;-1.2492,4.3604,-.0413;-4.619,1.2526,-.3401;2.5839,-.8977,1.426;4.4992,-2.0797,1.8265;4.3546,.7628,-1.3929;6.8321,-2.6186,1.2559;6.6936,.2205,-1.9591;7.9544,-1.47,-.6467;-5.8234,-2.5852,.7901;-5.4945,-2.7887,-.9337;-7.944,-3.105,-.4585;-7.6924,-1.6837,-1.4871;-8.0227,-1.4793,.2434; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF15 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1134 A 1002 A 1002 1452 1134 79 79 1617.4005655680 38 38 38 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 -0.0316023955 0.000000 6.589494 0.000000 2.292177 8.020173 0.000000 4.792345 2.272550 6.419869 0.000000 4.819621 2.217171 6.139460 2.311456 0.000000 2.210174 8.510126 2.309376 6.507016 6.904265 0.000000 3.641050 3.590390 4.885580 2.976515 1.407331 5.784641 0.000000 1.394636 5.702803 2.770827 4.266368 3.712484 3.529970 2.399359 0.000000 2.354014 4.335363 3.893756 2.920417 2.466328 4.462720 1.398580 1.389000 0.000000 4.149642 4.579038 4.987939 4.352061 2.401611 6.262826 1.402219 2.757875 2.419259 0.000000 2.432086 6.392230 2.949006 5.331755 4.218851 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6.244409 7.690748 7.450006 10.072719 10.720809 10.766724 8.291724 2.636250 11.936521 11.978238 12.530649 1.092624 2.175475 4.807882 6.376827 8.725663 8.362348 4.177471 8.625796 10.392104 10.479991 12.520731 12.595935 13.516515 1.766587 0.000000 9.574943 3.340770 11.058007 4.799334 5.557264 11.275987 6.913952 8.881376 7.492446 7.909201 9.692153 9.236105 12.484519 13.096432 13.222095 10.636001 4.492194 14.339791 14.455079 14.988938 2.145426 1.093138 7.026600 7.771899 10.761638 10.036248 5.482581 10.920600 12.692744 12.926316 14.883174 15.085447 15.983411 2.515124 2.515118 0.000000 9.111078 2.644858 10.351324 4.588854 4.692083 10.922230 6.077002 8.234792 6.878829 6.886145 8.868805 8.246914 12.135003 12.914770 12.722307 10.104489 3.930435 14.157633 13.984842 14.667685 2.160040 1.092293 6.620403 6.606570 9.942812 8.951795 4.402610 10.710011 12.640041 12.293229 14.810722 14.519099 15.670792 3.080776 2.521484 1.772484 0.000000 9.111254 2.644999 10.650903 4.590042 4.693673 11.024770 6.080232 8.245076 6.890084 6.883219 8.872936 8.245898 12.322457 13.025858 13.049861 10.262667 3.931720 14.332940 14.355978 14.965823 2.160148 1.092314 6.637120 6.597402 9.949501 8.947738 4.403265 10.688085 12.635810 12.684691 14.932749 14.976934 16.001869 2.521622 3.080842 1.772509 1.773563 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9271,.3953,-.7947;5.4756,-.7716,.2377;-2.2569,1.2649,.8574;3.3987,-1.5811,-.2049;3.8044,.6767,.0784;-2.9855,-.3825,-.5878;2.5367,1.2654,-.0859;.1705,1.1949,-.4769;1.3768,.5225,-.3284;2.4551,2.6621,.0065;.0681,2.578,-.3942;1.2312,3.3024,-.1454;-4.311,-.6333,-.1762;-5.025,-1.6106,-.884;-4.9294,.0387,.8852;-2.0909,.5089,-.0661;4.1421,-.651,.0139;-6.3368,-1.9127,-.5384;-6.2457,-.2759,1.2184;-6.958,-1.246,.5171;5.9991,-2.1217,.2055;7.486,-2.0318,.4789;1.4072,-.5529,-.4038;3.3505,3.2448,.1971;-.8897,3.0658,-.5025;1.1823,4.3823,-.0699;4.5729,1.3016,.2709;-2.6366,-.9325,-1.3587;-4.5494,-2.1349,-1.7073;-4.3856,.7903,1.4362;-6.8728,-2.6716,-1.097;-6.715,.25,2.0422;-7.9806,-1.4805,.7878;5.7867,-2.5574,-.7738;5.4781,-2.7183,.9582;7.9239,-3.0333,.4639;7.6755,-1.5874,1.4585;7.9855,-1.4258,-.2803; 0.6192002 0.0905733 0.0815380 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= 1002 RedAO= T EigKep= 1.08D-06 NBF= 1002 NBsUse= 1001 1.00D-06 EigRej= 5.09D-07 NBFU= 1001 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= 1051 1051 1051 1051 1051 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11705427887 -1030.18604293499 -0.068988656120 -1030.18605007459 -0.000007139601 -1030.18636162841 -0.000311553820 -1030.18639163482 -0.000030006409 -1030.18639893657 -0.000007301745 -1030.18639936619 -0.000000429620 -1030.18639940466 -0.000000038473 -1030.18639940829 -0.000000003630 -1030.18639940888 -0.000000000595 -1030.18639940889 -0.000000000007 -1030.18639941 11 1.025623388639e+03 -5.638953621536e+03 1.965774870315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772273242 LenY= 3770986152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.51230 0.51523 0.51973 0.52479 0.52835 0.53448 0.53659 0.53966 0.54330 0.54602 0.54877 0.55541 0.55621 0.56027 0.56379 0.56656 0.57037 0.57254 0.57561 0.57685 0.57839 0.58225 0.58631 0.59002 0.59136 0.59770 0.60046 0.60674 0.60820 0.61385 0.61819 0.62003 0.62403 0.62896 0.63059 0.63797 0.63873 0.64308 0.64640 0.64710 0.65264 0.65510 0.65994 0.66275 0.66905 0.67215 0.67458 0.67795 0.68310 0.68867 0.69068 0.69240 0.69754 0.70180 0.70366 0.70792 0.71248 0.71606 0.72026 0.72308 0.72981 0.73238 0.74318 0.74544 0.74887 0.75278 0.75930 0.76400 0.77099 0.77419 0.78210 0.78856 0.79359 0.79806 0.80357 0.81081 0.81622 0.81733 0.82092 0.82810 0.83301 0.83586 0.84535 0.84874 0.85139 0.85483 0.85718 0.87828 0.88087 0.89029 0.89351 0.90059 0.90864 0.91874 0.92855 0.93574 0.93819 0.94060 0.94811 0.95143 0.96259 0.96974 0.97298 0.98164 0.98535 1.00220 1.00474 1.00682 1.01394 1.02201 1.02544 1.03502 1.04530 1.05435 1.05762 1.06392 1.07181 1.07652 1.08292 1.08684 1.09873 1.10173 1.10495 1.10626 1.10845 1.11015 1.11763 1.12129 1.12207 1.12503 1.12816 1.13465 1.14397 1.14731 1.15121 1.15832 1.16283 1.16678 1.17698 1.17926 1.18315 1.18787 1.19083 1.19405 1.19578 1.20198 1.20535 1.20957 1.21413 1.21774 1.22240 1.22536 1.23092 1.23387 1.23684 1.24514 1.25081 1.25139 1.25657 1.26066 1.26326 1.26656 1.27018 1.27478 1.28054 1.28468 1.28594 1.29291 1.29660 1.29679 1.30337 1.31175 1.31537 1.31822 1.32040 1.32249 1.32694 1.33173 1.33571 1.33771 1.33883 1.34453 1.35515 1.36084 1.36739 1.36996 1.37240 1.37485 1.38120 1.38543 1.39423 1.39489 1.40076 1.41758 1.41836 1.42597 1.42972 1.43344 1.43510 1.43946 1.44920 1.45955 1.46719 1.46933 1.47435 1.47741 1.48169 1.48235 1.48882 1.49033 1.49333 1.49764 1.49939 1.50934 1.51229 1.51582 1.52484 1.52836 1.54001 1.55189 1.55488 1.56362 1.57129 1.57605 1.58310 1.59323 1.60250 1.60908 1.61469 1.62447 1.62967 1.64273 1.64934 1.66375 1.67286 1.67752 1.69327 1.70088 1.70563 1.71304 1.72380 1.73908 1.74288 1.75769 1.76108 1.78238 1.80623 1.81077 1.82565 1.83214 1.84831 1.85836 1.87130 1.88000 1.88141 1.89557 1.89847 1.90283 1.90785 1.91054 1.92383 1.93410 1.94350 1.96285 1.96824 1.98708 1.99998 2.00137 2.00672 2.01107 2.02183 2.03149 2.03582 2.04001 2.04396 2.04838 2.06046 2.06890 2.08205 2.09307 2.11300 2.11494 2.12389 2.12497 2.13068 2.14775 2.15571 2.15923 2.17463 2.18192 2.19047 2.20649 2.21550 2.24826 2.26108 2.27636 2.29321 2.31758 2.32257 2.33995 2.36487 2.38018 2.38181 2.38436 2.38632 2.41108 2.42960 2.43340 2.44619 2.45011 2.45765 2.46674 2.46753 2.47584 2.48082 2.48766 2.49277 2.54275 2.55131 2.57502 2.60420 2.60694 2.61000 2.62315 2.63703 2.64848 2.65892 2.69129 2.70299 2.70797 2.72783 2.74231 2.75401 2.75694 2.76055 2.78373 2.78926 2.79782 2.80095 2.80197 2.81013 2.81651 2.81730 2.82441 2.83355 2.84080 2.84351 2.84953 2.86030 2.86806 2.87384 2.87505 2.87935 2.88281 2.88803 2.89442 2.89621 2.89856 2.90151 2.91221 2.91614 2.92088 2.92436 2.94157 2.94559 2.95896 2.96318 2.97059 2.97839 3.00096 3.00591 3.01070 3.02055 3.02591 3.03669 3.04725 3.04793 3.05695 3.06174 3.07524 3.07821 3.08905 3.10142 3.11633 3.12075 3.12576 3.14867 3.15321 3.18854 3.19369 3.19535 3.20624 3.20954 3.21141 3.22275 3.23665 3.24533 3.24781 3.25806 3.26018 3.26628 3.27330 3.28596 3.29308 3.29626 3.30736 3.31248 3.31331 3.32305 3.33429 3.33819 3.35729 3.36191 3.36806 3.37282 3.38195 3.38961 3.39302 3.39557 3.40161 3.41102 3.42545 3.44348 3.44953 3.46639 3.48154 3.50064 3.50534 3.51336 3.51566 3.52449 3.53204 3.54949 3.56097 3.57718 3.58546 3.59176 3.59394 3.60197 3.60850 3.61444 3.62418 3.63545 3.64087 3.64752 3.65245 3.66128 3.66479 3.67284 3.68212 3.68784 3.70421 3.71401 3.72629 3.73642 3.74520 3.75000 3.75559 3.76132 3.78081 3.78299 3.78740 3.78983 3.79682 3.80425 3.80794 3.82247 3.83091 3.85313 3.86453 3.87803 3.88736 3.90030 3.91055 3.91363 3.93903 3.95642 3.98014 3.98693 3.99099 4.02716 4.03595 4.04124 4.05967 4.06340 4.07398 4.07869 4.12097 4.12298 4.13152 4.15018 4.15682 4.15869 4.17459 4.18052 4.18402 4.19844 4.22576 4.23283 4.23421 4.25863 4.26168 4.26927 4.27915 4.29820 4.30014 4.30647 4.31107 4.32175 4.32544 4.33131 4.33280 4.34709 4.35041 4.35227 4.35668 4.36941 4.38872 4.40172 4.41980 4.42535 4.44613 4.45013 4.45381 4.46242 4.46504 4.47958 4.48705 4.48763 4.49591 4.51222 4.52550 4.52774 4.54440 4.55135 4.55308 4.56303 4.57251 4.58646 4.59409 4.59688 4.63008 4.63540 4.64863 4.65981 4.66288 4.68798 4.69131 4.69956 4.73045 4.74198 4.75201 4.75863 4.77435 4.80610 4.81839 4.83770 4.85470 4.87324 4.89369 4.91926 4.94583 4.97194 4.97919 5.01555 5.04898 5.05933 5.09063 5.12257 5.12817 5.14262 5.16374 5.16456 5.18693 5.21207 5.21799 5.23096 5.25228 5.27765 5.30476 5.32769 5.33529 5.35766 5.38959 5.39844 5.41042 5.44244 5.46805 5.51315 5.53264 5.57440 5.58855 5.58950 5.61118 5.61416 5.61588 5.63467 5.64069 5.70223 5.71843 5.73165 5.74232 5.76193 5.81394 5.84784 5.86254 5.90294 5.91662 5.93828 5.94825 5.95504 5.99775 6.00075 6.01553 6.02066 6.06376 6.07544 6.09335 6.14996 6.18582 6.21215 6.29908 6.34039 6.35538 6.35727 6.39792 6.40963 6.44747 6.60163 6.67538 6.70355 6.72170 6.81749 6.97045 7.01867 7.07837 7.08327 7.08768 7.11519 7.13016 7.13634 7.14217 7.15374 7.17251 7.17904 7.18160 7.20606 7.22961 7.23392 7.23892 7.29538 7.30471 7.31709 7.31840 7.32378 7.33610 7.34851 7.35824 7.36198 7.37161 7.37479 7.40449 7.41632 7.41751 7.43336 7.43660 7.43909 7.45699 7.48132 7.48836 7.49833 7.50763 7.53970 7.58854 7.59652 7.62156 7.62906 7.64551 7.64789 7.69119 7.71015 7.75743 7.85808 7.85859 7.87589 7.90640 7.93173 7.93270 7.94812 7.96027 7.96119 7.97429 7.99136 8.00979 8.02658 8.06704 8.08555 8.12578 8.17180 8.21338 8.22497 8.27868 8.28176 8.29280 8.30172 8.31464 8.32264 8.36091 8.43946 8.44949 8.47395 8.48945 8.56459 8.62121 8.71733 9.38317 9.38437 10.33240 10.33352 10.60658 10.60993 10.80677 10.81551 11.24455 11.24603 11.39474 11.40054 14.38587 14.40749 14.41471 14.43732 14.45932 14.46803 14.50868 14.51372 14.51678 14.58362 14.69117 14.70593 14.82479 14.86491 15.00670 15.01015 15.10321 15.15248 15.19421 15.21095 24.00120 24.10692 24.24848 24.49263 24.94856 24.96284 24.99245 25.01093 25.17817 25.19511 25.37437 25.38868 25.41576 25.43376 25.80151 25.80985 36.13429 36.14221 50.22866 50.23884 50.50728 50.52577 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 O O O O N N 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 -0.730981 -0.565123 -0.669965 -0.702114 -0.944844 -0.902500 0.862451 0.995529 -0.663572 -0.787661 -0.186946 0.192069 0.766687 -0.632717 -0.051683 1.053992 1.139177 -0.051705 -0.067924 -0.312733 0.158403 -0.435513 0.185443 0.120455 0.142815 0.133923 0.250726 0.256272 0.120221 0.176270 0.131512 0.132421 0.133551 0.157501 0.158036 0.149125 0.145005 0.144396 -0.00000 2.6384 -0.2287 -1.1000 2.8676 -97.8742 -121.1081 -129.6042 5.7402 5.8254 2.0532 18.3213 -4.9126 -13.4087 5.7402 5.8254 2.0532 146.6080 15.2587 -0.9875 42.6232 -63.3685 19.8093 6.7096 -14.1024 -7.2340 -16.4875 -13085.5147 -1968.6677 -411.3993 -131.9069 -97.8098 -68.1652 21.9564 11.7473 22.3533 -2549.9640 -2475.0744 -432.9705 86.5354 78.1108 -35.2347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Single Point desmedipham CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1863994 RMSD=6.285e-09 Dipole=-1.0422926,-0.084764,0.4234584 Quadrupole=13.567356,-3.7819223,-9.7854337,-4.0368671,4.7077231,-1.705806 PG=C01 [X(C16H16N2O4)] 0 0.8735540411 0.4054187365 0.8090971617 0 -5.5106963126 -0.824290247 -0.2635574524 0 2.2170612601 1.2399297263 -0.8500153717 0 -3.4345485573 -1.610239546 0.2226277342 0 -3.8493567283 0.6372456309 -0.1231668835 0 2.9383521614 -0.3656513015 0.6449979276 0 -2.586776634 1.2371366522 0.0399402286 0 -0.2247095096 1.1903128077 0.4587148018 0 -1.4256163294 0.5074516351 0.3143355492 0 -2.5117276568 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