Gaussian 16 GINC-GASCONES ALCAMI Optimization Nitenpyram CONF18 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 71 71 494 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H15ClN4O2)] C1[X(C11H15ClN4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 255.59629999999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7754,-.9041,-.8923;-1.7069,3.6051,-1.514;-2.3736,3.4415,.5167;-1.773,-.6796,.2079;-2.3373,1.0366,1.6609;2.5511,-2.1588,-.4177;-1.9366,2.9467,-.5223;-.8139,-1.3643,1.0744;-1.8452,-1.1771,-1.1594;-1.9367,.6771,.4289;.6092,-1.2022,.6116;-2.2873,-2.6295,-1.2248;1.2788,.0158,.72;1.3055,-2.2499,.0289;-1.6709,1.5732,-.5829;2.5739,.1279,.2561;-3.0995,.2009,2.5569;3.1552,-1.0046,-.3035;-1.0736,-2.4228,1.1219;-.9138,-.9857,2.0905;-2.5787,-.5685,-1.6865;-.8926,-1.0581,-1.691;-3.2133,-2.7826,-.6709;-2.4674,-2.9037,-2.2636;-1.5401,-3.3242,-.8419;-2.4206,2.0397,1.7676;.7953,.8729,1.172;.8397,-3.2252,-.0774;-1.2131,1.2605,-1.5048;3.1204,1.0571,.3252;-2.5127,-.1352,3.415;-3.4785,-.6769,2.0374;-3.9503,.7643,2.9381; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476319/Gau-3299053.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476319/" chk=opt-b3lyp-pople.chk #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 Nitenpyram CONF18 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 -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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.7268 1.2123 1.2309 1.4628 1.4568 1.3843 1.3445 1.4429 1.0122 1.3264 1.3077 1.4003 1.5053 1.0908 1.0889 1.5196 1.0892 1.0974 1.3774 1.3941 1.3864 1.0898 1.0894 1.0897 1.3802 1.083 1.086 1.0758 1.3905 1.0802 1.0925 1.0881 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 115.3805 116.2153 118.5999 124.8587 112.7058 117.7175 117.7108 122.649 117.4723 119.8746 112.7878 108.9016 109.2625 110.0582 109.6401 105.9572 112.411 107.2641 111.9994 108.5018 109.5958 106.8285 116.3293 119.838 123.8249 121.6238 121.507 116.853 111.0735 109.2504 113.2455 107.9898 108.3326 106.7338 119.7045 120.6259 119.6677 124.1409 115.5618 120.2943 124.7323 113.7627 121.4979 117.4758 121.5409 120.9831 112.4673 110.7769 109.2855 108.294 107.6822 108.1988 117.0648 118.8208 124.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 6 63.5564 -58.9276 -174.2354 -81.9484 155.5676 40.2599 61.8083 -179.0076 -62.1013 -153.5504 -34.3663 82.54 -58.6566 120.3649 156.9901 -23.9885 -26.2553 154.7665 178.801 -0.1772 109.9728 -11.373 -130.4939 -96.2159 142.4383 23.3174 -0.2548 -179.6255 -179.9147 0.0474 -176.6353 4.321 4.0857 -174.958 71.3474 -107.1412 -166.8193 14.692 -50.6482 130.8631 52.596 171.6186 -69.57 -65.8623 53.1603 171.9717 177.8305 -63.1469 55.6645 172.7622 -8.2643 -8.2935 170.68 -178.5847 1.9107 -0.029 -179.5336 178.8028 -1.8546 0.2453 179.5878 -0.1528 -179.9959 179.3566 -0.4865 -179.8867 0.1519 -0.0427 179.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 512 A 494 A 785 512 1459.4777746830 33 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= 494 RedAO= T EigKep= 1.81D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 Berny optimization. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00374 0.00524 0.00896 0.01017 0.01148 0.01559 0.01591 0.01765 0.02043 0.02156 0.02237 0.02265 0.02287 0.02325 0.02378 0.02406 0.02509 0.02647 0.02680 0.03298 0.04494 0.05431 0.05480 0.05793 0.05879 0.06593 0.07467 0.07698 0.09517 0.09836 0.12077 0.12841 0.13515 0.14805 0.15172 0.15708 0.15975 0.15999 0.16001 0.16006 0.16013 0.16063 0.16105 0.16207 0.21577 0.22181 0.22346 0.22825 0.23166 0.23315 0.23485 0.24130 0.24296 0.24844 0.25236 0.26247 0.28158 0.30004 0.30689 0.30892 0.33803 0.34005 0.34540 0.34705 0.34758 0.34853 0.34889 0.34914 0.34975 0.35022 0.35301 0.35478 0.35715 0.35996 0.36652 0.37205 0.38392 0.41525 0.43141 0.43525 0.44352 0.45513 0.46001 0.47788 0.48490 0.50636 0.56659 0.59319 0.61535 0.74362 0.87666 0.91791 -1.70233359e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.32614 2.33449 2.37419 2.79349 2.78272 2.62759 2.55937 2.75670 1.92473 2.53125 2.48541 2.65187 2.86180 2.06313 2.05640 2.88656 2.05972 2.07558 2.62408 2.64786 2.63056 2.06540 2.06425 2.06275 2.61917 2.04902 2.05381 2.03086 2.64254 2.04360 2.06814 2.06105 2.06319 2.02079 2.04702 2.07832 2.17637 1.95240 2.05425 2.04752 2.13193 2.05366 2.09746 1.97289 1.90658 1.88907 1.92057 1.90549 1.86593 1.95893 1.86761 1.93914 1.90484 1.91482 1.87581 2.04240 2.09426 2.14647 2.11930 2.11893 2.04493 1.93508 1.90565 1.96265 1.89049 1.89661 1.87100 2.08837 2.10169 2.09309 2.16426 2.01698 2.10194 2.17770 1.97100 2.13444 2.04789 2.12749 2.10780 1.95415 1.92382 1.90199 1.89576 1.88804 1.89905 2.03990 2.06990 2.17338 0.97250 -1.17210 3.08541 -1.62674 2.51184 0.48617 0.99619 3.08536 -1.15504 -2.69798 -0.60881 1.43398 -0.94546 2.18502 2.75686 -0.39584 -0.48445 2.66861 3.13709 0.00696 1.93558 -0.17679 -2.25969 -1.71122 2.45959 0.37669 -0.00603 3.13885 -3.13668 0.00343 -3.06065 0.06971 0.09845 -3.05438 1.03522 -2.09811 -3.11116 0.03870 -1.06836 2.08149 0.92194 3.00345 -1.20535 -1.14537 0.93614 3.01052 3.08676 -1.11491 0.95947 2.99551 -0.13384 -0.15788 2.99595 -3.13343 -0.00059 0.00023 3.13308 3.13793 -0.00710 0.00426 -3.14078 -0.00254 3.14052 -3.13542 0.00764 3.14083 0.00074 -0.00222 3.14088 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00014 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00007 0.00006 0.00006 0.00008 -0.00013 0.00003 -0.00018 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00004 0.00006 -0.00006 0.00005 -0.00006 3.32605 2.33442 2.37423 2.79355 2.78267 2.62756 2.55939 2.75668 1.92473 2.53127 2.48537 2.65192 2.86176 2.06313 2.05640 2.88655 2.05973 2.07560 2.62407 2.64792 2.63052 2.06541 2.06426 2.06275 2.61911 2.04903 2.05381 2.03087 2.64262 2.04361 2.06815 2.06107 2.06320 2.02080 2.04700 2.07836 2.17635 1.95236 2.05424 2.04755 2.13192 2.05368 2.09745 1.97287 1.90653 1.88905 1.92061 1.90551 1.86597 1.95894 1.86763 1.93916 1.90483 1.91480 1.87579 2.04239 2.09427 2.14647 2.11926 2.11898 2.04492 1.93509 1.90563 1.96266 1.89049 1.89660 1.87101 2.08837 2.10167 2.09311 2.16426 2.01697 2.10195 2.17772 1.97101 2.13440 2.04790 2.12749 2.10779 1.95415 1.92384 1.90199 1.89574 1.88804 1.89902 2.03993 2.06989 2.17336 0.97250 -1.17210 3.08541 -1.62679 2.51179 0.48611 0.99614 3.08531 -1.15509 -2.69799 -0.60883 1.43396 -0.94530 2.18514 2.75698 -0.39577 -0.48458 2.66853 3.13713 0.00705 1.93567 -0.17670 -2.25960 -1.71130 2.45951 0.37661 -0.00603 3.13882 -3.13675 0.00347 -3.06093 0.06962 0.09815 -3.05449 1.03535 -2.09800 -3.11107 0.03876 -1.06820 2.08163 0.92198 3.00349 -1.20531 -1.14535 0.93616 3.01054 3.08683 -1.11485 0.95953 2.99559 -0.13397 -0.15785 2.99577 -3.13344 -0.00061 0.00025 3.13308 3.13792 -0.00708 0.00423 -3.14077 -0.00251 3.14056 -3.13538 0.00768 3.14089 0.00068 -0.00216 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000467 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.244368e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.7601 1.2354 1.2564 1.4783 1.4726 1.3905 1.3544 1.4588 1.0185 1.3395 1.3152 1.4033 1.5144 1.0918 1.0882 1.5275 1.09 1.0984 1.3886 1.4012 1.392 1.093 1.0924 1.0916 1.386 1.0843 1.0868 1.0747 1.3984 1.0814 1.0944 1.0907 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 115.783 117.2858 119.0792 124.697 111.8641 117.6997 117.3145 122.1506 117.6661 120.1754 113.0385 109.239 108.2359 110.0407 109.1767 106.9101 112.2384 107.0061 111.1046 109.1394 109.7108 107.4762 117.0211 119.992 122.9837 121.4271 121.4057 117.1656 110.8718 109.1858 112.4517 108.317 108.6676 107.2003 119.6547 120.418 119.9255 124.003 115.5646 120.4321 124.7728 112.9297 122.2942 117.3357 121.896 120.7682 111.9646 110.2266 108.9758 108.6191 108.1767 108.8074 116.8775 118.5968 124.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 55.7202 -67.1565 176.7809 -93.2054 143.9179 27.8552 57.0775 176.7779 -66.1787 -154.5827 -34.8823 82.1612 -54.171 125.1926 157.9562 -22.6802 -27.7572 152.8999 179.7419 0.399 110.9008 -10.1293 -129.4708 -98.0455 140.9244 21.5829 -0.3456 179.8429 -179.7187 0.1965 -175.3623 3.9939 5.641 -175.0028 59.3137 -120.2131 -178.2561 2.2172 -61.2124 119.2609 52.8232 172.0851 -69.0616 -65.6251 53.6368 172.4901 176.8585 -63.8796 54.9737 171.6298 -7.6687 -9.0461 171.6554 -179.5326 -0.034 0.0134 179.512 179.7902 -0.4071 0.2441 -179.9532 -0.1455 179.9388 -179.6466 0.4377 179.9563 0.0425 -0.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0358828408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7754,-.9041,-.8923;-1.7069,3.6051,-1.514;-2.3736,3.4414,.5167;-1.773,-.6796,.2079;-2.3373,1.0366,1.6609;2.5511,-2.1588,-.4177;-1.9366,2.9467,-.5223;-.8139,-1.3643,1.0744;-1.8452,-1.1771,-1.1594;-1.9367,.6771,.4289;.6092,-1.2022,.6116;-2.2873,-2.6295,-1.2248;1.2788,.0158,.72;1.3055,-2.2499,.0289;-1.6709,1.5732,-.5829;2.5739,.1279,.2561;-3.0995,.2009,2.5569;3.1552,-1.0046,-.3035;-1.0736,-2.4227,1.1219;-.9138,-.9857,2.0905;-2.5787,-.5685,-1.6865;-.8926,-1.0581,-1.691;-3.2133,-2.7826,-.6709;-2.4673,-2.9037,-2.2636;-1.5401,-3.3242,-.8419;-2.4206,2.0397,1.7676;.7953,.8729,1.172;.8397,-3.2252,-.0774;-1.2131,1.2605,-1.5048;3.1204,1.0571,.3252;-2.5127,-.1352,3.415;-3.4785,-.6769,2.0374;-3.9503,.7643,2.9381; 0.000000 7.920808 0.000000 8.483977 2.143583 0.000000 6.644021 4.618177 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0488,-1.3453,-.0085;-3.3548,-2.8287,1.2367;-4.0179,-1.8126,-.5755;-1.1808,1.1783,.2863;-2.7629,.4365,-1.2712;3.5195,.7935,-.0939;-3.2643,-1.9011,.4258;-.1404,1.579,-.6843;-.7945,1.25,1.7055;-2.09,.2072,-.1183;1.1472,.7971,-.5295;-.3312,2.6486,2.1086;1.1745,-.598,-.6565;2.3524,1.4332,-.2454;-2.2647,-.9406,.6434;2.372,-1.2777,-.498;-3.0689,1.7592,-1.805;3.5105,-.5159,-.2173;.0561,2.6479,-.5803;-.5334,1.4256,-1.6875;-1.6752,.9831,2.2895;-.0096,.5181,1.9391;-1.076,3.3998,1.8336;-.1929,2.6827,3.1916;.6229,2.9193,1.6526;-3.4026,-.3239,-1.4947;.2646,-1.1478,-.8695;2.392,2.5137,-.135;-1.6352,-1.1741,1.4825;2.4345,-2.3537,-.5872;-2.5024,1.9738,-2.7165;-2.841,2.5267,-1.0645;-4.1327,1.8073,-2.046; 0.5712745 0.1910986 0.1672671 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 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= 494 RedAO= T EigKep= 1.31D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 -2.28614783e-01 2.44428744e+00 -9.92952516e-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 17 8 8 7 7 7 7 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 0.014437460 0.000868980 -0.005236554 0.006159249 0.018090808 -0.026720105 -0.010779574 0.012843479 0.026444085 -0.004021356 -0.001362546 -0.000247512 0.001098084 0.004647405 0.004550021 0.005073089 -0.009486226 -0.004675089 0.003342362 -0.021708684 -0.000852663 0.002241343 -0.006146029 0.007841602 -0.001324489 -0.000694772 -0.007711452 0.000272485 0.000711390 -0.002599788 -0.001087806 -0.000401610 0.001634073 -0.000673052 -0.004174139 -0.001087262 -0.002010341 0.004655573 0.002763496 -0.007163712 -0.006108155 0.001377525 0.003405921 -0.004003639 -0.004392320 0.001187819 0.006078631 0.001316137 -0.004897293 -0.003863705 0.005631433 -0.003879352 0.003907723 0.001988057 -0.000212881 -0.000266760 -0.000252280 0.000097422 0.000752785 -0.000560201 -0.000513825 0.000684135 -0.000060371 0.001660782 0.000395074 0.000167810 -0.001705697 0.000074739 0.001398536 -0.000315826 -0.000418816 -0.002231094 0.001269592 -0.000435738 0.000841663 -0.000411662 0.003491548 -0.000126548 -0.000929147 0.000518110 0.000005524 -0.000761450 -0.000726909 -0.000113781 -0.000492745 0.001843628 0.000274519 0.000883321 0.000635752 -0.000000482 0.001417832 -0.000523310 0.001309616 0.000080626 -0.001323062 -0.001419003 -0.001447176 0.001444342 0.000742406 0.026720105 0.005979924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1258.02813940112 -1258.02814067446 -0.000001273341 -1258.02814062535 0.000000049114 -1258.02814069452 -0.000000069170 -1258.02814069731 -0.000000002786 -1258.02814069780 -0.000000000495 -1258.02814069796 -0.000000000156 -1258.02814069795 0.000000000010 -1258.02814069795 -0.000000000008 -1258.02814069794 0.000000000010 -1258.02814070 10 1.253711422255e+03 -5.832757709329e+03 1.880854872387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324086727 LenY= 11323824071 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) PT34850.100S Thu Sep 5 00:47:58 2024 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 Cl O O N N N N 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 0.494039 0.013792 -0.167894 0.295847 -0.172442 0.086977 -0.205242 -1.055470 -0.138875 -0.059229 1.074083 -0.556634 -0.267426 -0.498409 -0.349753 -0.134277 -0.261174 -0.588613 0.175403 0.173789 0.167128 0.161432 0.154403 0.158613 0.129602 0.297031 0.154194 0.124726 0.152779 0.155684 0.156294 0.172308 0.157313 -0.00000 -101.56334 -19.13481 -19.13298 -14.53393 -14.37039 -14.36160 -14.34427 -10.29427 -10.28867 -10.24746 -10.24131 -10.23273 -10.23138 -10.22287 -10.22061 -10.21734 -10.21198 -10.19079 -9.47805 -7.24260 -7.23308 -7.23235 -1.20624 -1.03192 -1.01440 -0.99354 -0.94459 -0.87355 -0.84976 -0.83168 -0.79873 -0.78631 -0.74795 -0.72382 -0.67366 -0.66971 -0.65391 -0.62680 -0.59422 -0.55399 -0.55081 -0.54312 -0.53726 -0.52218 -0.51430 -0.50726 -0.49856 -0.49606 -0.47762 -0.46952 -0.45536 -0.44919 -0.44483 -0.44061 -0.43190 -0.42747 -0.41515 -0.40649 -0.40242 -0.38381 -0.36857 -0.35434 -0.32910 -0.32146 -0.30633 -0.29970 -0.29908 -0.28115 -0.27959 -0.27205 -0.24226 -0.07796 -0.06507 -0.05085 -0.02136 -0.00523 -0.00313 0.00302 0.00678 0.01386 0.02057 0.02371 0.02495 0.03110 0.03515 0.04696 0.05007 0.05156 0.05938 0.05986 0.06556 0.06867 0.07331 0.07553 0.08208 0.08645 0.09241 0.09267 0.09832 0.09962 0.10256 0.11077 0.11354 0.11594 0.11718 0.12476 0.13078 0.13494 0.13706 0.14100 0.14479 0.14555 0.14838 0.15597 0.15895 0.16337 0.16524 0.17067 0.17166 0.17328 0.17575 0.17859 0.18416 0.18658 0.19030 0.19127 0.19686 0.20396 0.20625 0.20915 0.21212 0.21555 0.21636 0.22110 0.22645 0.22756 0.23335 0.23579 0.23946 0.24244 0.25020 0.25212 0.25511 0.25761 0.26081 0.26177 0.26613 0.27009 0.27395 0.27592 0.28004 0.28268 0.28931 0.29508 0.30079 0.30624 0.30773 0.31285 0.32031 0.32191 0.32526 0.33266 0.33612 0.33878 0.34327 0.34657 0.34973 0.36058 0.36685 0.36878 0.37448 0.37695 0.38035 0.40685 0.41691 0.43029 0.43800 0.44670 0.45318 0.45757 0.45834 0.46320 0.46602 0.49360 0.49850 0.50520 0.51169 0.52068 0.52533 0.53417 0.53885 0.54275 0.55659 0.56178 0.57009 0.57331 0.58355 0.58813 0.58933 0.59518 0.60377 0.61548 0.61982 0.62595 0.63552 0.63945 0.64663 0.65340 0.66042 0.67156 0.67652 0.67964 0.68730 0.69115 0.69780 0.70561 0.71238 0.72341 0.73163 0.73587 0.74217 0.74488 0.75449 0.76125 0.76877 0.78043 0.78544 0.80085 0.81068 0.82723 0.83288 0.83885 0.84930 0.85487 0.86612 0.87005 0.87374 0.88522 0.89588 0.90443 0.91346 0.91708 0.92764 0.93808 0.94045 0.95013 0.95699 0.96334 0.97160 0.98030 0.99275 1.00349 1.01326 1.02113 1.03477 1.04998 1.06350 1.07912 1.09136 1.09747 1.10993 1.11003 1.13034 1.13800 1.14960 1.15577 1.16727 1.17376 1.19368 1.20846 1.22433 1.23312 1.23708 1.24533 1.26407 1.26995 1.28318 1.31303 1.34568 1.34963 1.35579 1.38810 1.40787 1.41427 1.42547 1.44672 1.45768 1.46603 1.48238 1.49019 1.50163 1.51142 1.52194 1.52695 1.53855 1.55263 1.55632 1.55861 1.57553 1.58418 1.58863 1.60214 1.60469 1.61005 1.62249 1.63746 1.64562 1.65392 1.65882 1.67352 1.68313 1.69414 1.69681 1.71077 1.71537 1.72161 1.74660 1.75080 1.77017 1.77777 1.78305 1.79108 1.80120 1.81642 1.82304 1.85013 1.85570 1.85987 1.87144 1.89260 1.91061 1.93129 1.93438 1.96146 1.96595 1.97468 1.99105 1.99524 2.02127 2.04156 2.04523 2.06077 2.06932 2.08976 2.10511 2.11391 2.12692 2.14324 2.15994 2.18493 2.18901 2.20177 2.22201 2.24228 2.25031 2.26207 2.27118 2.29221 2.30457 2.33289 2.34554 2.37161 2.38789 2.40084 2.40953 2.41660 2.44405 2.44731 2.45329 2.46633 2.48483 2.49114 2.50951 2.51036 2.51804 2.53928 2.54678 2.56251 2.56924 2.57754 2.59405 2.61195 2.62383 2.63021 2.63902 2.65922 2.66214 2.67260 2.68189 2.69625 2.71754 2.72648 2.73005 2.74854 2.76101 2.78418 2.78818 2.79269 2.80295 2.81342 2.81614 2.82824 2.84664 2.85533 2.86085 2.87523 2.88047 2.89977 2.91474 2.92680 2.94196 2.94467 2.96457 2.99433 3.00187 3.02617 3.03041 3.07122 3.10552 3.11542 3.14914 3.15511 3.21632 3.22842 3.25849 3.31940 3.33352 3.35578 3.36494 3.39782 3.46029 3.48281 3.48476 3.51842 3.53822 3.61290 3.64673 3.65319 3.68512 3.70185 3.72701 3.75657 3.76965 3.78896 3.79102 3.80306 3.82988 3.85383 3.86204 3.92892 3.93027 3.97071 4.04658 4.08601 4.11517 4.21321 4.26955 4.37939 4.46302 4.51599 4.65407 4.83006 4.83236 4.93529 5.01479 5.03924 5.10664 5.13177 5.19391 5.23212 5.76910 6.23066 9.77521 23.63769 23.76670 23.85222 23.85446 23.88048 23.92273 23.95897 23.98483 24.04338 24.05745 24.10943 25.81979 26.03908 26.56402 35.39912 35.52201 35.63860 35.64900 49.92090 50.00415 215.76637 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 Cl O O N N N N 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 0.502903 0.008227 -0.164916 0.291311 -0.172573 0.092510 -0.219365 -1.248597 -0.132369 -0.188906 1.158157 -0.555305 -0.161670 -0.535743 -0.238571 -0.156934 -0.282900 -0.550634 0.181046 0.186218 0.168771 0.160498 0.154389 0.160135 0.132251 0.306354 0.173170 0.129232 0.156954 0.159147 0.156715 0.170152 0.160343 -0.00000 1.85341273e-01 2.44612454e+00 -5.85442187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4711 6.2174 -1.4880 6.4104 -149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486 -22.8731 7.0028 15.8703 -23.7772 5.2668 2.6486 -27.9491 34.2113 1.9283 44.6392 70.3399 -22.7075 -14.4760 11.8543 -15.3911 -3.0281 -6480.9045 -1810.8796 -808.6993 -372.2043 82.5672 -137.5219 31.8165 33.8522 3.0417 -1439.1387 -1102.3408 -440.4564 -1.7415 44.8332 -33.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1258.0281407 4.676E-9 1.388E-5 1.380008,-13.4382967,12.0582887,19.3604887,-3.2257569,3.2077669 C01 [X(C11H15Cl1N4O2)] -0.8024702 -2.1155381 1.1140733 -0.000018785 0.000001990 0.000009173 -0.000004392 -0.000016760 0.000028953 -0.000018427 0.000014920 0.000029235 -0.000003925 0.000008608 -0.000023025 -0.000006366 -0.000006702 0.000019401 0.000013046 0.000013366 -0.000002613 0.000021366 0.000029281 -0.000056446 0.000015559 -0.000005905 0.000014055 -0.000004224 0.000001759 0.000018379 0.000005194 -0.000001601 -0.000011505 -0.000012154 -0.000027966 0.000000858 0.000000536 -0.000001813 -0.000001481 0.000033030 0.000016192 -0.000009907 -0.000013212 0.000010637 0.000007998 -0.000003832 -0.000030687 0.000001228 -0.000037533 0.000023689 0.000016187 0.000008391 0.000008689 -0.000007442 0.000027907 -0.000041259 -0.000018570 -0.000003229 0.000000827 -0.000003228 -0.000000856 0.000003747 -0.000000737 0.000000007 -0.000000080 -0.000002802 0.000002808 0.000000148 -0.000005133 -0.000001711 -0.000000880 0.000000453 -0.000000165 0.000002393 -0.000001899 0.000000716 0.000000364 0.000001789 0.000003129 0.000001865 -0.000002032 -0.000004020 0.000000010 0.000000191 0.000000267 -0.000000646 -0.000002126 0.000001865 0.000002342 0.000000620 0.000002705 0.000000253 0.000000143 0.000001627 -0.000001878 0.000001570 -0.000002925 -0.000004561 -0.000000503 -0.000002398 -0.000000341 -0.000000784 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8616,-1.3565,-.8675;-2.0418,3.7862,-1.3838;-2.6744,3.4964,.6831;-1.7351,-.581,.2032;-2.4365,1.0523,1.7261;2.5988,-2.4552,-.0971;-2.1999,3.0615,-.3959;-.7987,-1.2842,1.1054;-1.7421,-1.0393,-1.1962;-2.0024,.7556,.478;.6337,-1.2516,.6151;-2.0522,-2.5303,-1.3147;1.3076,-.0408,.4079;1.3337,-2.4234,.3419;-1.8084,1.7183,-.5038;2.6154,-.0536,-.051;-3.1755,.1362,2.5879;3.2022,-1.3015,-.2833;-1.1278,-2.3176,1.2309;-.852,-.8138,2.0852;-2.5151,-.4713,-1.7138;-.7855,-.8196,-1.6891;-2.9735,-2.7799,-.7824;-2.1841,-2.7869,-2.3683;-1.2452,-3.1559,-.9287;-2.6036,2.0503,1.8423;.8098,.9038,.5964;.8619,-3.3922,.4833;-1.3415,1.4925,-1.445;3.1692,.859,-.2243;-2.5803,-.1869,3.4476;-3.4821,-.7464,2.0252;-4.0675,.6425,2.9621; Gaussian 16 GINC-GASCONES ALCAMI Optimization Nitenpyram CONF18 gas EM64L-G16RevC.01 93 C1[X(C11H15ClN4O2)] 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8616,-1.3565,-.8675;-2.0418,3.7862,-1.3838;-2.6744,3.4964,.6831;-1.7351,-.581,.2032;-2.4365,1.0523,1.7261;2.5988,-2.4552,-.0971;-2.1999,3.0615,-.3959;-.7987,-1.2842,1.1054;-1.7421,-1.0393,-1.1962;-2.0024,.7556,.478;.6337,-1.2516,.6151;-2.0522,-2.5303,-1.3147;1.3076,-.0408,.4079;1.3337,-2.4234,.3419;-1.8084,1.7183,-.5038;2.6154,-.0536,-.051;-3.1755,.1362,2.5879;3.2022,-1.3015,-.2833;-1.1278,-2.3176,1.2309;-.852,-.8138,2.0852;-2.5151,-.4713,-1.7138;-.7855,-.8196,-1.6891;-2.9735,-2.7799,-.7824;-2.1841,-2.7869,-2.3683;-1.2452,-3.1559,-.9287;-2.6036,2.0503,1.8423;.8098,.9038,.5964;.8619,-3.3922,.4833;-1.3415,1.4925,-1.445;3.1692,.859,-.2243;-2.5803,-.1869,3.4476;-3.4821,-.7464,2.0252;-4.0675,.6425,2.9621; Optimization Nitenpyram CONF18 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.7601 1.2354 1.2564 1.4783 1.4726 1.3905 1.3544 1.4588 1.0185 1.3395 1.3152 1.4033 1.5144 1.0918 1.0882 1.5275 1.09 1.0984 1.3886 1.4012 1.392 1.093 1.0924 1.0916 1.386 1.0843 1.0868 1.0747 1.3984 1.0814 1.0944 1.0907 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 115.783 117.2858 119.0792 124.697 111.8641 117.6997 117.3145 122.1506 117.6661 120.1754 113.0385 109.239 108.2359 110.0407 109.1767 106.9101 112.2384 107.0061 111.1046 109.1394 109.7108 107.4762 117.0211 119.992 122.9837 121.4271 121.4057 117.1656 110.8718 109.1858 112.4517 108.317 108.6676 107.2003 119.6547 120.418 119.9255 124.003 115.5646 120.4321 124.7728 112.9297 122.2942 117.3357 121.896 120.7682 111.9646 110.2266 108.9758 108.6191 108.1767 108.8074 116.8775 118.5968 124.5257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 6 55.7202 -67.1565 176.7809 -93.2054 143.9179 27.8552 57.0775 176.7779 -66.1787 -154.5827 -34.8823 82.1612 -54.171 125.1926 157.9562 -22.6802 -27.7572 152.8999 179.7419 0.399 110.9008 -10.1293 -129.4708 -98.0455 140.9244 21.5829 -0.3456 179.8429 -179.7187 0.1965 -175.3623 3.9939 5.641 -175.0028 59.3137 -120.2131 -178.2561 2.2172 -61.2124 119.2609 52.8232 172.0851 -69.0616 -65.6251 53.6368 172.4901 176.8585 -63.8796 54.9737 171.6298 -7.6687 -9.0461 171.6554 -179.5326 -0.034 0.0134 179.512 179.7902 -0.4071 0.2441 -179.9532 -0.1455 179.9388 -179.6466 0.4377 179.9563 0.0425 -0.127 179.9592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00147 0.00249 0.00422 0.00484 0.00802 0.00815 0.01159 0.01260 0.01435 0.01596 0.01820 0.01953 0.02430 0.02658 0.02690 0.02903 0.03503 0.03538 0.03876 0.04423 0.04468 0.04548 0.04590 0.04990 0.05236 0.06224 0.06275 0.06642 0.08426 0.08950 0.11262 0.11648 0.11854 0.12016 0.12089 0.12281 0.12628 0.12855 0.13170 0.13372 0.14185 0.16091 0.16241 0.17497 0.17775 0.18474 0.19104 0.19768 0.20506 0.20829 0.21079 0.21462 0.23398 0.24299 0.24839 0.25103 0.25648 0.26828 0.28854 0.29003 0.29598 0.31852 0.32478 0.32632 0.33313 0.33467 0.33561 0.33616 0.34049 0.34123 0.34498 0.34774 0.34934 0.35492 0.36200 0.36350 0.36735 0.37715 0.38503 0.39431 0.41623 0.42081 0.43101 0.44350 0.46554 0.48251 0.50841 0.51537 0.55779 0.56864 0.68939 0.81691 Angle between quadratic step and forces= 69.11 degrees. 1 2 0.00015104 0.00000002 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.32614 2.33449 2.37419 2.79349 2.78272 2.62759 2.55937 2.75670 1.92473 2.53125 2.48541 2.65187 2.86180 2.06313 2.05640 2.88656 2.05972 2.07558 2.62408 2.64786 2.63056 2.06540 2.06425 2.06275 2.61917 2.04902 2.05381 2.03086 2.64254 2.04360 2.06814 2.06105 2.06319 2.02079 2.04702 2.07832 2.17637 1.95240 2.05425 2.04752 2.13193 2.05366 2.09746 1.97289 1.90658 1.88907 1.92057 1.90549 1.86593 1.95893 1.86761 1.93914 1.90484 1.91482 1.87581 2.04240 2.09426 2.14647 2.11930 2.11893 2.04493 1.93508 1.90565 1.96265 1.89049 1.89661 1.87100 2.08837 2.10169 2.09309 2.16426 2.01698 2.10194 2.17770 1.97100 2.13444 2.04789 2.12749 2.10780 1.95415 1.92382 1.90199 1.89576 1.88804 1.89905 2.03990 2.06990 2.17338 0.97250 -1.17210 3.08541 -1.62674 2.51184 0.48617 0.99619 3.08536 -1.15504 -2.69798 -0.60881 1.43398 -0.94546 2.18502 2.75686 -0.39584 -0.48445 2.66861 3.13709 0.00696 1.93558 -0.17679 -2.25969 -1.71122 2.45959 0.37669 -0.00603 3.13885 -3.13668 0.00343 -3.06065 0.06971 0.09845 -3.05438 1.03522 -2.09811 -3.11116 0.03870 -1.06836 2.08149 0.92194 3.00345 -1.20535 -1.14537 0.93614 3.01052 3.08676 -1.11491 0.95947 2.99551 -0.13384 -0.15788 2.99595 -3.13343 -0.00059 0.00023 3.13308 3.13793 -0.00710 0.00426 -3.14078 -0.00254 3.14052 -3.13542 0.00764 3.14083 0.00074 -0.00222 3.14088 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00008 0.00008 0.00006 -0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00005 -0.00005 0.00008 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00008 -0.00006 0.00001 0.00000 0.00000 -0.00009 0.00001 -0.00000 0.00000 0.00011 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00005 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00006 0.00006 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00005 0.00004 -0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00007 0.00005 0.00003 -0.00007 -0.00008 -0.00011 -0.00001 -0.00000 -0.00002 0.00010 0.00011 0.00010 0.00016 0.00011 0.00003 -0.00002 -0.00015 -0.00009 0.00000 0.00006 0.00020 0.00021 0.00023 0.00003 0.00004 0.00006 0.00000 -0.00003 -0.00006 0.00002 -0.00045 -0.00006 -0.00049 -0.00010 0.00013 0.00013 0.00010 0.00010 0.00020 0.00020 0.00009 0.00009 0.00010 0.00006 0.00006 0.00006 0.00013 0.00013 0.00013 0.00021 -0.00021 0.00016 -0.00026 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 -0.00003 0.00005 -0.00003 -0.00011 -0.00008 0.00008 0.00006 -0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00005 -0.00005 0.00008 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00008 -0.00006 0.00001 0.00000 0.00000 -0.00009 0.00001 -0.00000 0.00000 0.00011 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00005 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00006 0.00006 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00005 0.00004 -0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00007 0.00005 0.00003 -0.00007 -0.00008 -0.00011 -0.00001 -0.00000 -0.00002 0.00010 0.00011 0.00010 0.00016 0.00011 0.00003 -0.00002 -0.00015 -0.00009 0.00000 0.00006 0.00020 0.00021 0.00023 0.00003 0.00004 0.00006 0.00000 -0.00003 -0.00006 0.00002 -0.00045 -0.00006 -0.00049 -0.00010 0.00013 0.00013 0.00010 0.00010 0.00020 0.00020 0.00009 0.00009 0.00010 0.00006 0.00006 0.00006 0.00013 0.00013 0.00013 0.00021 -0.00021 0.00016 -0.00026 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 -0.00003 0.00005 -0.00003 3.32603 2.33441 2.37427 2.79355 2.78266 2.62756 2.55940 2.75667 1.92474 2.53130 2.48536 2.65195 2.86176 2.06313 2.05639 2.88657 2.05973 2.07560 2.62406 2.64794 2.63050 2.06540 2.06426 2.06275 2.61909 2.04903 2.05381 2.03087 2.64265 2.04361 2.06815 2.06107 2.06320 2.02082 2.04701 2.07838 2.17635 1.95235 2.05425 2.04754 2.13192 2.05368 2.09744 1.97284 1.90655 1.88904 1.92062 1.90550 1.86598 1.95895 1.86763 1.93917 1.90483 1.91479 1.87578 2.04240 2.09425 2.14648 2.11924 2.11899 2.04493 1.93509 1.90563 1.96265 1.89050 1.89660 1.87102 2.08837 2.10164 2.09314 2.16426 2.01696 2.10196 2.17772 1.97096 2.13445 2.04790 2.12752 2.10776 1.95415 1.92384 1.90200 1.89574 1.88805 1.89901 2.03994 2.06989 2.17336 0.97257 -1.17205 3.08543 -1.62681 2.51176 0.48605 0.99618 3.08535 -1.15505 -2.69787 -0.60870 1.43408 -0.94530 2.18514 2.75688 -0.39587 -0.48460 2.66851 3.13709 0.00702 1.93579 -0.17658 -2.25947 -1.71118 2.45963 0.37675 -0.00603 3.13883 -3.13674 0.00344 -3.06110 0.06964 0.09797 -3.05448 1.03535 -2.09798 -3.11105 0.03880 -1.06816 2.08169 0.92203 3.00355 -1.20526 -1.14531 0.93620 3.01058 3.08689 -1.11478 0.95960 2.99572 -0.13405 -0.15773 2.99569 -3.13344 -0.00061 0.00023 3.13306 3.13793 -0.00708 0.00426 -3.14075 -0.00252 3.14055 -3.13539 0.00767 3.14088 0.00071 -0.00217 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000860 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.702491e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.7601 1.2354 1.2564 1.4783 1.4726 1.3905 1.3544 1.4588 1.0185 1.3395 1.3152 1.4033 1.5144 1.0918 1.0882 1.5275 1.09 1.0984 1.3886 1.4012 1.392 1.093 1.0924 1.0916 1.386 1.0843 1.0868 1.0747 1.3984 1.0814 1.0944 1.0907 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 115.783 117.2858 119.0792 124.697 111.8641 117.6997 117.3145 122.1506 117.6661 120.1754 113.0385 109.239 108.2359 110.0407 109.1767 106.9101 112.2384 107.0061 111.1046 109.1394 109.7108 107.4762 117.0211 119.992 122.9837 121.4271 121.4057 117.1656 110.8718 109.1858 112.4517 108.317 108.6676 107.2003 119.6547 120.418 119.9255 124.003 115.5646 120.4321 124.7728 112.9297 122.2942 117.3357 121.896 120.7682 111.9646 110.2266 108.9758 108.6191 108.1767 108.8074 116.8775 118.5968 124.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 55.7202 -67.1565 176.7809 -93.2054 143.9179 27.8552 57.0775 176.7779 -66.1787 -154.5827 -34.8823 82.1612 -54.171 125.1926 157.9562 -22.6802 -27.7572 152.8999 179.7419 0.399 110.9008 -10.1293 -129.4708 -98.0455 140.9244 21.5829 -0.3456 179.8429 -179.7187 0.1965 -175.3623 3.9939 5.641 -175.0028 59.3137 -120.2131 -178.2561 2.2172 -61.2124 119.2609 52.8232 172.0851 -69.0616 -65.6251 53.6368 172.4901 176.8585 -63.8796 54.9737 171.6298 -7.6687 -9.0461 171.6554 -179.5326 -0.034 0.0134 179.512 179.7902 -0.4071 0.2441 -179.9532 -0.1455 179.9388 -179.6466 0.4377 179.9563 0.0425 -0.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 512 A 494 A 494 785 512 71 71 1440.1990169352 33 33 33 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 -0.0357429458 0.000000 8.623879 0.000000 9.096483 2.180921 0.000000 6.727909 4.656738 4.211597 0.000000 8.111238 4.159499 2.667916 2.340683 0.000000 2.630765 7.883286 7.989777 4.731365 6.401673 0.000000 8.343058 1.235357 1.256367 3.720652 2.931863 7.317895 0.000000 5.994775 5.783628 5.152681 1.478251 2.920073 3.789554 4.806525 0.000000 6.619492 4.838409 4.997311 1.472552 3.660139 4.696426 4.203208 2.499459 0.000000 7.306583 3.557034 2.829419 1.390460 1.354359 5.640138 2.473904 2.450135 2.468210 0.000000 4.481549 6.044334 5.787194 2.496163 3.996102 2.411940 5.258813 1.514400 2.995084 3.316159 0.000000 7.026973 6.316851 6.379568 2.490830 4.714753 4.808332 5.668742 2.996796 1.527501 3.743380 3.545888 0.000000 3.998566 5.392093 5.333245 3.097128 4.117203 2.784186 4.751131 2.543535 3.587628 3.405230 1.401189 4.522555 0.000000 3.879051 7.275421 7.157179 3.582111 5.311447 1.339479 6.566263 2.535387 3.707062 4.610244 1.392031 3.770966 2.383722 0.000000 7.353637 2.259481 2.306543 2.406642 2.410430 6.083346 1.403309 3.552986 2.843949 1.388602 4.004537 4.332126 3.692581 5.267060 0.000000 2.722061 6.181482 6.412750 4.389776 5.468400 2.402093 5.745495 3.808958 4.612080 4.717962 2.409584 5.433019 1.386007 2.722708 4.786978 0.000000 8.874864 5.512022 3.894875 2.876789 1.458782 6.875124 4.290988 3.140748 4.213785 2.492314 4.508668 4.858240 4.988221 5.650597 3.732330 6.366669 0.000000 1.760117 7.388877 7.647712 5.013279 6.432203 1.315224 6.944892 4.235130 5.034720 5.647928 2.721524 5.493862 2.378333 2.267340 5.854399 1.398371 7.140420 0.000000 6.418759 6.702877 6.041032 2.107310 3.648845 3.958589 5.721115 1.091762 2.811129 3.282713 2.149075 2.716625 3.434074 2.619303 4.445295 4.558595 3.472099 4.698338 0.000000 6.454337 5.883042 4.885152 2.091932 2.474312 4.400545 4.794931 1.088199 3.407494 2.523850 2.135473 3.993297 2.841678 3.226044 3.745552 4.142972 2.560057 4.720600 1.751359 0.000000 7.477640 4.296373 4.638190 2.072504 3.762994 5.718517 3.783795 3.399191 1.089958 2.563541 3.993455 2.147792 4.393170 4.780161 2.599560 5.409392 4.394319 5.951710 3.742305 4.161236 0.000000 5.731729 4.783768 5.274703 2.130617 4.230029 4.082048 4.328505 2.832886 1.098351 2.942457 2.740466 2.161329 3.063472 3.344888 2.981952 3.851786 4.991842 4.255598 3.299680 3.774915 1.764488 0.000000 7.963844 6.659085 6.452038 2.709275 4.611555 5.623711 5.905130 3.245084 2.171967 3.876991 4.159441 1.092962 5.219974 4.465820 4.654976 6.261331 4.461330 6.369823 2.770177 4.073053 2.531307 3.074536 0.000000 7.344443 6.647888 7.002168 3.417590 5.618407 5.305180 6.172080 4.030356 2.150162 4.547842 4.381551 1.092357 5.238389 4.455619 4.890189 5.989711 5.838751 5.963761 3.780265 5.049890 2.428950 2.507578 1.771507 0.000000 6.366705 7.002406 6.992333 2.855022 5.116235 3.994902 6.312812 2.800042 2.190505 4.225093 3.088705 1.091562 4.243536 2.966819 4.924943 5.029833 5.189468 4.861592 2.319643 3.837181 3.071771 2.499570 1.774767 1.757826 0.000000 8.641657 3.706323 1.854685 3.219404 1.018524 7.150210 2.488998 3.862535 4.418152 1.974616 4.784207 5.590376 4.661285 6.145526 2.499290 5.937068 2.132311 7.032734 4.650801 3.366025 4.360272 4.900218 5.509682 6.426733 6.052087 0.000000 4.865137 4.512304 4.343739 2.972553 3.440482 3.868446 3.833870 2.762987 3.674430 2.818618 2.162751 4.861752 1.084297 3.377883 2.954436 2.143868 4.520828 3.370606 3.812443 2.815764 4.275832 3.276959 5.457543 5.601292 4.799017 3.810193 0.000000 4.686871 7.965380 7.745818 3.837417 5.672550 2.057143 7.197133 2.754714 3.890732 5.040675 2.156751 3.530951 3.381822 1.086831 5.849961 3.808770 5.760167 3.230476 2.381737 3.485929 4.976238 3.748557 4.085008 4.216187 2.547484 6.593714 4.297888 0.000000 6.850455 2.398975 3.212614 2.677902 3.383588 5.738235 2.073489 3.809115 2.575365 2.162811 3.959285 4.087188 3.577982 5.067980 1.074686 4.471137 4.633326 5.459046 4.660833 4.245166 2.303500 2.390492 4.621303 4.458228 4.677965 3.565153 3.023546 5.695084 0.000000 2.861201 6.088331 6.475057 5.129184 5.938465 3.365307 5.805846 4.701667 5.354324 5.220089 3.404083 6.319720 2.162047 3.803106 5.058960 1.081429 6.977504 2.161516 5.538265 4.929682 6.024861 4.538986 7.161421 6.822544 6.008517 6.246158 2.498442 4.888457 4.715678 0.000000 8.681648 6.278412 4.606276 3.375811 2.126048 6.673378 5.046767 3.140734 4.795266 3.168791 4.414401 5.333904 4.937386 5.474254 4.454105 6.265287 1.094414 6.971341 3.400512 2.288305 5.169694 5.477940 4.977106 6.382935 5.454371 2.753653 4.562034 5.559698 5.319136 6.901698 0.000000 8.851960 5.851483 4.522639 2.529598 2.101843 6.663449 4.691044 2.887133 3.672988 2.615170 4.379885 4.047476 5.104407 5.370095 3.907840 6.478420 1.090663 7.093431 2.939754 2.631634 3.871827 4.590543 3.503792 5.015084 4.419850 2.937078 4.815059 5.314881 4.651579 7.202524 1.774679 0.000000 9.919233 5.733574 3.908902 3.814257 2.087066 7.962050 4.540522 4.224240 5.052478 3.232412 5.585475 5.693783 5.990258 6.740803 4.274721 7.363754 1.091795 8.195129 4.516709 3.637200 5.051227 5.877339 5.189486 6.612154 6.126289 2.319296 5.427064 6.835349 5.251357 7.910093 1.770661 1.774640 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0488,-1.3453,-.0085;-3.3548,-2.8287,1.2367;-4.0179,-1.8126,-.5755;-1.1808,1.1783,.2863;-2.7629,.4365,-1.2712;3.5195,.7935,-.0939;-3.2643,-1.9011,.4258;-.1404,1.579,-.6843;-.7945,1.25,1.7055;-2.09,.2072,-.1183;1.1472,.7971,-.5295;-.3312,2.6486,2.1086;1.1745,-.598,-.6565;2.3524,1.4332,-.2454;-2.2647,-.9406,.6434;2.372,-1.2777,-.498;-3.0689,1.7592,-1.805;3.5105,-.5159,-.2173;.0561,2.6479,-.5803;-.5334,1.4256,-1.6875;-1.6752,.9831,2.2895;-.0096,.5181,1.9391;-1.076,3.3998,1.8336;-.1929,2.6827,3.1916;.6229,2.9193,1.6526;-3.4026,-.3239,-1.4947;.2646,-1.1478,-.8695;2.392,2.5137,-.135;-1.6352,-1.1741,1.4825;2.4345,-2.3537,-.5872;-2.5024,1.9738,-2.7165;-2.841,2.5267,-1.0645;-4.1327,1.8073,-2.046; 0.5712745 0.1910986 0.1672671 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= 494 RedAO= T EigKep= 1.31D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.02814069793 -1258.02814070 1 1.253711422078e+03 -5.832757708492e+03 1.880854871726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324086727 LenY= 11323824071 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10213 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7541947025. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 122265 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 2.60D+02 8.27D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 7.68D+01 1.64D+00. 99 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 6.62D-01 5.86D-02. 99 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 4.20D-03 7.30D-03. 99 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 1.42D-05 2.92D-04. 90 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 2.62D-08 1.15D-05. 38 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 2.89D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 3.00D-14 1.00D-09 XBig12= 3.38D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.835 7.046 201.618 13.194 -13.008 145.707 310.675 16.831 332.522 27.797 -35.506 237.337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16814.800S Thu Sep 5 01:23:09 2024 -101.56334 -19.13481 -19.13298 -14.53393 -14.37039 -14.36160 -14.34427 -10.29427 -10.28867 -10.24746 -10.24131 -10.23273 -10.23138 -10.22287 -10.22061 -10.21734 -10.21198 -10.19079 -9.47805 -7.24260 -7.23308 -7.23235 -1.20624 -1.03192 -1.01440 -0.99354 -0.94459 -0.87355 -0.84976 -0.83168 -0.79873 -0.78631 -0.74795 -0.72382 -0.67366 -0.66971 -0.65391 -0.62680 -0.59422 -0.55399 -0.55081 -0.54312 -0.53726 -0.52218 -0.51430 -0.50726 -0.49856 -0.49606 -0.47762 -0.46952 -0.45536 -0.44919 -0.44483 -0.44061 -0.43190 -0.42747 -0.41515 -0.40649 -0.40242 -0.38381 -0.36857 -0.35434 -0.32910 -0.32146 -0.30633 -0.29970 -0.29908 -0.28115 -0.27959 -0.27205 -0.24226 -0.07796 -0.06507 -0.05085 -0.02136 -0.00523 -0.00313 0.00302 0.00678 0.01386 0.02057 0.02371 0.02495 0.03110 0.03515 0.04696 0.05007 0.05156 0.05938 0.05986 0.06556 0.06867 0.07331 0.07553 0.08208 0.08645 0.09241 0.09267 0.09832 0.09962 0.10256 0.11077 0.11354 0.11594 0.11718 0.12476 0.13078 0.13494 0.13706 0.14100 0.14479 0.14555 0.14838 0.15597 0.15895 0.16337 0.16524 0.17067 0.17166 0.17328 0.17575 0.17859 0.18416 0.18658 0.19030 0.19127 0.19686 0.20396 0.20625 0.20915 0.21212 0.21555 0.21636 0.22110 0.22645 0.22756 0.23335 0.23579 0.23946 0.24244 0.25020 0.25212 0.25511 0.25761 0.26081 0.26177 0.26613 0.27009 0.27395 0.27592 0.28004 0.28268 0.28931 0.29508 0.30079 0.30624 0.30773 0.31285 0.32031 0.32191 0.32526 0.33266 0.33612 0.33878 0.34327 0.34657 0.34973 0.36058 0.36685 0.36878 0.37448 0.37695 0.38035 0.40685 0.41691 0.43029 0.43800 0.44670 0.45318 0.45757 0.45834 0.46320 0.46602 0.49360 0.49850 0.50520 0.51169 0.52068 0.52533 0.53417 0.53885 0.54275 0.55659 0.56178 0.57009 0.57331 0.58355 0.58813 0.58933 0.59518 0.60377 0.61548 0.61982 0.62595 0.63552 0.63945 0.64663 0.65340 0.66042 0.67156 0.67652 0.67964 0.68730 0.69115 0.69780 0.70561 0.71238 0.72341 0.73163 0.73587 0.74217 0.74488 0.75449 0.76125 0.76877 0.78043 0.78544 0.80085 0.81068 0.82723 0.83288 0.83885 0.84930 0.85487 0.86612 0.87005 0.87374 0.88522 0.89588 0.90443 0.91346 0.91708 0.92764 0.93808 0.94045 0.95013 0.95699 0.96334 0.97160 0.98030 0.99275 1.00349 1.01326 1.02113 1.03477 1.04998 1.06350 1.07912 1.09136 1.09747 1.10993 1.11003 1.13034 1.13800 1.14960 1.15577 1.16727 1.17376 1.19368 1.20846 1.22433 1.23312 1.23708 1.24533 1.26407 1.26995 1.28318 1.31303 1.34568 1.34963 1.35579 1.38810 1.40787 1.41427 1.42547 1.44672 1.45768 1.46603 1.48238 1.49019 1.50163 1.51142 1.52194 1.52695 1.53855 1.55263 1.55632 1.55861 1.57553 1.58418 1.58863 1.60214 1.60469 1.61005 1.62249 1.63746 1.64562 1.65392 1.65882 1.67352 1.68313 1.69414 1.69681 1.71077 1.71537 1.72161 1.74660 1.75080 1.77017 1.77777 1.78305 1.79108 1.80120 1.81642 1.82304 1.85013 1.85570 1.85987 1.87144 1.89260 1.91061 1.93129 1.93438 1.96146 1.96595 1.97468 1.99105 1.99524 2.02127 2.04156 2.04523 2.06077 2.06932 2.08976 2.10511 2.11391 2.12692 2.14324 2.15994 2.18493 2.18901 2.20177 2.22201 2.24228 2.25031 2.26207 2.27118 2.29221 2.30457 2.33289 2.34554 2.37161 2.38789 2.40084 2.40953 2.41660 2.44405 2.44731 2.45329 2.46633 2.48483 2.49114 2.50951 2.51036 2.51804 2.53928 2.54678 2.56251 2.56924 2.57754 2.59405 2.61195 2.62383 2.63021 2.63902 2.65922 2.66214 2.67260 2.68189 2.69625 2.71754 2.72648 2.73005 2.74854 2.76101 2.78418 2.78818 2.79269 2.80295 2.81342 2.81614 2.82824 2.84664 2.85533 2.86085 2.87523 2.88047 2.89977 2.91474 2.92680 2.94196 2.94467 2.96457 2.99433 3.00187 3.02617 3.03041 3.07122 3.10552 3.11542 3.14914 3.15511 3.21632 3.22842 3.25849 3.31940 3.33352 3.35578 3.36494 3.39782 3.46029 3.48281 3.48476 3.51842 3.53822 3.61290 3.64673 3.65319 3.68512 3.70185 3.72701 3.75657 3.76965 3.78896 3.79102 3.80306 3.82988 3.85383 3.86204 3.92892 3.93027 3.97071 4.04658 4.08601 4.11517 4.21321 4.26955 4.37939 4.46302 4.51599 4.65407 4.83006 4.83236 4.93529 5.01479 5.03924 5.10664 5.13177 5.19391 5.23212 5.76910 6.23066 9.77521 23.63769 23.76670 23.85222 23.85446 23.88048 23.92273 23.95897 23.98483 24.04338 24.05745 24.10943 25.81979 26.03908 26.56402 35.39912 35.52201 35.63860 35.64900 49.92090 50.00415 215.76637 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 Cl O O N N N N 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 0.502903 0.008227 -0.164916 0.291311 -0.172573 0.092510 -0.219365 -1.248597 -0.132369 -0.188906 1.158156 -0.555305 -0.161670 -0.535743 -0.238571 -0.156934 -0.282900 -0.550634 0.181046 0.186218 0.168771 0.160498 0.154389 0.160135 0.132251 0.306354 0.173170 0.129232 0.156954 0.159147 0.156715 0.170152 0.160343 -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 Cl O O N N N N C C C C C C C C C C C 0.502903 0.008227 -0.164916 0.291311 0.133781 0.092510 -0.219365 -0.881334 0.196900 -0.188906 1.158156 -0.108529 0.011499 -0.406511 -0.081617 0.002213 0.204310 -0.550634 0.00000 1.85341577e-01 2.44612452e+00 -5.85442185e-01 2.31834997e+02 7.04568042e+00 2.01618061e+02 1.31942485e+01 -1.30082253e+01 1.45707132e+02 -2.3819 -2.2488 -0.0018 -0.0015 -0.0013 3.2200 16.3024 37.0384 47.0470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2939 37.0366 47.0461 66.3901 91.0237 100.0711 126.9122 137.3008 144.8843 156.5963 176.3135 197.7128 226.5437 256.8903 295.0746 309.8630 330.5434 358.2954 377.9845 404.9647 423.1664 428.5119 464.6163 504.4943 546.5498 634.6057 646.0352 685.6268 692.8983 728.1263 749.2097 765.6974 767.3839 778.0104 820.4717 833.5544 841.3703 857.1895 912.6606 951.5207 993.1445 996.1798 1005.1648 1041.9392 1061.4634 1083.6963 1122.8582 1131.7949 1140.4161 1168.1057 1175.9736 1184.4661 1194.7778 1230.6335 1268.5467 1293.5246 1305.4735 1320.3027 1327.2274 1362.9955 1381.7295 1407.4475 1418.3677 1420.7151 1427.0614 1445.4037 1484.6224 1493.1694 1493.7613 1498.0445 1505.2107 1511.3174 1516.6257 1529.1727 1541.7900 1598.6935 1626.0505 1647.1784 2991.8733 3020.2416 3036.3013 3066.5514 3080.2034 3092.7847 3104.0223 3115.3147 3118.4488 3127.2640 3143.5599 3178.6352 3212.0092 3279.4118 3443.6840 7.4424 5.9213 5.4713 4.9765 5.0481 4.2609 5.0653 1.0573 3.1609 2.8021 3.1710 4.5346 4.8263 1.5545 3.4098 5.0329 4.3206 3.1810 6.2722 2.2781 3.5887 6.7755 4.3074 4.2717 4.0451 3.1742 6.3455 4.6059 1.3222 5.4446 3.9899 5.8534 6.1085 1.4669 3.5007 1.2302 3.9904 1.6431 2.2619 1.4609 2.3071 1.7203 1.7446 3.4633 3.5833 2.4084 4.0589 1.7360 1.4151 2.2514 1.4578 2.0667 2.0307 2.7816 2.4267 2.1503 3.8678 1.5241 1.3959 1.6282 1.2967 1.3568 2.2207 2.1631 1.4026 1.4618 1.2082 1.1186 1.5471 1.1779 1.3317 1.1094 1.0764 1.5923 2.8007 6.4442 5.2920 2.5063 1.0716 1.0395 1.0359 1.0673 1.0968 1.0938 1.1020 1.0987 1.1041 1.0974 1.0908 1.0908 1.0951 1.0913 1.0781 0.0012 0.0048 0.0071 0.0129 0.0246 0.0251 0.0481 0.0117 0.0391 0.0405 0.0581 0.1044 0.1459 0.0604 0.1749 0.2847 0.2781 0.2406 0.5280 0.2201 0.3786 0.7330 0.5478 0.6406 0.7119 0.7532 1.5604 1.2757 0.3740 1.7007 1.3195 2.0220 2.1194 0.5232 1.3884 0.5036 1.6643 0.7113 1.1101 0.7793 1.3407 1.0058 1.0385 2.2153 2.3787 1.6664 3.0152 1.3102 1.0843 1.8099 1.1878 1.7084 1.7079 2.4820 2.3008 2.1199 3.8837 1.5653 1.4488 1.7821 1.4586 1.5836 2.6322 2.5724 1.6829 1.7994 1.5690 1.4693 2.0340 1.5575 1.7777 1.4929 1.4588 2.1938 3.9225 9.7039 8.2439 4.0066 5.6516 5.5866 5.6268 5.9131 6.1311 6.1642 6.2558 6.2823 6.3263 6.3233 6.3512 6.4933 6.6564 6.9152 7.5326 2.1592 0.1445 4.4095 0.1806 2.3802 0.4465 1.2523 0.0591 6.6853 1.4512 6.6360 0.6365 1.9982 0.6752 0.8888 3.3345 2.7640 1.8664 3.2328 4.1649 4.4090 3.5514 23.7242 5.4110 13.1764 13.3788 7.5157 11.7437 43.2762 7.0723 11.0543 21.1305 3.1442 41.3088 2.5870 17.6601 26.8348 17.9273 20.2909 2.0652 15.4188 10.0642 7.0410 27.6387 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1258.0281407 6.006E-9 1.388E-5 0.2625697 0.2803839 -1257.7477568 -1257.7468126 -1257.8135984 1.380008,-13.4382952,12.0582872,19.3604859,-3.2257573,3.207767 C01 [X(C11H15Cl1N4O2)] -0.8024699 -2.1155383 1.1140732 -0.9968912 0.0628258 0.2654995 0.0551718 -0.0518353 -0.0162071 0.3222931 -0.0174883 -0.1655698 -0.2875259 -0.0570457 0.1038057 0.1188452 -1.1895839 0.5870555 0.0108557 0.7313664 -1.0199608 -0.4616923 0.334651 0.2184943 0.2415276 -0.8634453 -0.1342424 0.3808354 -0.4971737 -0.8554071 -0.6436367 0.0397837 0.0730054 0.4824353 -1.3776607 -0.2012928 -0.0251843 -0.0587598 -0.5230989 -0.4045427 -0.016895 0.141969 0.0719102 -0.5202303 -0.0399443 0.3133528 0.3752202 -1.3247993 -0.7929568 0.0538135 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C1[X(C11H15ClN4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8616,-1.3565,-.8675;-2.0418,3.7862,-1.3838;-2.6744,3.4964,.6831;-1.7351,-.581,.2032;-2.4365,1.0523,1.7261;2.5988,-2.4552,-.0971;-2.1999,3.0615,-.3959;-.7987,-1.2842,1.1054;-1.7421,-1.0393,-1.1962;-2.0024,.7556,.478;.6337,-1.2516,.6151;-2.0522,-2.5303,-1.3147;1.3076,-.0408,.4079;1.3337,-2.4234,.3419;-1.8084,1.7183,-.5038;2.6154,-.0536,-.051;-3.1755,.1362,2.5879;3.2022,-1.3015,-.2833;-1.1278,-2.3176,1.2309;-.852,-.8138,2.0852;-2.5151,-.4713,-1.7138;-.7855,-.8196,-1.6891;-2.9735,-2.7799,-.7824;-2.1841,-2.7869,-2.3683;-1.2452,-3.1559,-.9287;-2.6036,2.0503,1.8423;.8098,.9038,.5964;.8619,-3.3922,.4833;-1.3415,1.4925,-1.445;3.1692,.859,-.2243;-2.5803,-.1869,3.4476;-3.4821,-.7464,2.0252;-4.0675,.6425,2.9621; oldchk=opt-b3lyp-pople.chk #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 Nitenpyram CONF18 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 512 A 494 A 494 785 512 71 71 1440.1990169352 33 33 33 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 -0.0357429458 0.000000 8.623879 0.000000 9.096483 2.180921 0.000000 6.727909 4.656738 4.211597 0.000000 8.111238 4.159499 2.667916 2.340683 0.000000 2.630765 7.883286 7.989777 4.731365 6.401673 0.000000 8.343058 1.235357 1.256367 3.720652 2.931863 7.317895 0.000000 5.994775 5.783628 5.152681 1.478251 2.920073 3.789554 4.806525 0.000000 6.619492 4.838409 4.997311 1.472552 3.660139 4.696426 4.203208 2.499459 0.000000 7.306583 3.557034 2.829419 1.390460 1.354359 5.640138 2.473904 2.450135 2.468210 0.000000 4.481549 6.044334 5.787194 2.496163 3.996102 2.411940 5.258813 1.514400 2.995084 3.316159 0.000000 7.026973 6.316851 6.379568 2.490830 4.714753 4.808332 5.668742 2.996796 1.527501 3.743380 3.545888 0.000000 3.998566 5.392093 5.333245 3.097128 4.117203 2.784186 4.751131 2.543535 3.587628 3.405230 1.401189 4.522555 0.000000 3.879051 7.275421 7.157179 3.582111 5.311447 1.339479 6.566263 2.535387 3.707062 4.610244 1.392031 3.770966 2.383722 0.000000 7.353637 2.259481 2.306543 2.406642 2.410430 6.083346 1.403309 3.552986 2.843949 1.388602 4.004537 4.332126 3.692581 5.267060 0.000000 2.722061 6.181482 6.412750 4.389776 5.468400 2.402093 5.745495 3.808958 4.612080 4.717962 2.409584 5.433019 1.386007 2.722708 4.786978 0.000000 8.874864 5.512022 3.894875 2.876789 1.458782 6.875124 4.290988 3.140748 4.213785 2.492314 4.508668 4.858240 4.988221 5.650597 3.732330 6.366669 0.000000 1.760117 7.388877 7.647712 5.013279 6.432203 1.315224 6.944892 4.235130 5.034720 5.647928 2.721524 5.493862 2.378333 2.267340 5.854399 1.398371 7.140420 0.000000 6.418759 6.702877 6.041032 2.107310 3.648845 3.958589 5.721115 1.091762 2.811129 3.282713 2.149075 2.716625 3.434074 2.619303 4.445295 4.558595 3.472099 4.698338 0.000000 6.454337 5.883042 4.885152 2.091932 2.474312 4.400545 4.794931 1.088199 3.407494 2.523850 2.135473 3.993297 2.841678 3.226044 3.745552 4.142972 2.560057 4.720600 1.751359 0.000000 7.477640 4.296373 4.638190 2.072504 3.762994 5.718517 3.783795 3.399191 1.089958 2.563541 3.993455 2.147792 4.393170 4.780161 2.599560 5.409392 4.394319 5.951710 3.742305 4.161236 0.000000 5.731729 4.783768 5.274703 2.130617 4.230029 4.082048 4.328505 2.832886 1.098351 2.942457 2.740466 2.161329 3.063472 3.344888 2.981952 3.851786 4.991842 4.255598 3.299680 3.774915 1.764488 0.000000 7.963844 6.659085 6.452038 2.709275 4.611555 5.623711 5.905130 3.245084 2.171967 3.876991 4.159441 1.092962 5.219974 4.465820 4.654976 6.261331 4.461330 6.369823 2.770177 4.073053 2.531307 3.074536 0.000000 7.344443 6.647888 7.002168 3.417590 5.618407 5.305180 6.172080 4.030356 2.150162 4.547842 4.381551 1.092357 5.238389 4.455619 4.890189 5.989711 5.838751 5.963761 3.780265 5.049890 2.428950 2.507578 1.771507 0.000000 6.366705 7.002406 6.992333 2.855022 5.116235 3.994902 6.312812 2.800042 2.190505 4.225093 3.088705 1.091562 4.243536 2.966819 4.924943 5.029833 5.189468 4.861592 2.319643 3.837181 3.071771 2.499570 1.774767 1.757826 0.000000 8.641657 3.706323 1.854685 3.219404 1.018524 7.150210 2.488998 3.862535 4.418152 1.974616 4.784207 5.590376 4.661285 6.145526 2.499290 5.937068 2.132311 7.032734 4.650801 3.366025 4.360272 4.900218 5.509682 6.426733 6.052087 0.000000 4.865137 4.512304 4.343739 2.972553 3.440482 3.868446 3.833870 2.762987 3.674430 2.818618 2.162751 4.861752 1.084297 3.377883 2.954436 2.143868 4.520828 3.370606 3.812443 2.815764 4.275832 3.276959 5.457543 5.601292 4.799017 3.810193 0.000000 4.686871 7.965380 7.745818 3.837417 5.672550 2.057143 7.197133 2.754714 3.890732 5.040675 2.156751 3.530951 3.381822 1.086831 5.849961 3.808770 5.760167 3.230476 2.381737 3.485929 4.976238 3.748557 4.085008 4.216187 2.547484 6.593714 4.297888 0.000000 6.850455 2.398975 3.212614 2.677902 3.383588 5.738235 2.073489 3.809115 2.575365 2.162811 3.959285 4.087188 3.577982 5.067980 1.074686 4.471137 4.633326 5.459046 4.660833 4.245166 2.303500 2.390492 4.621303 4.458228 4.677965 3.565153 3.023546 5.695084 0.000000 2.861201 6.088331 6.475057 5.129184 5.938465 3.365307 5.805846 4.701667 5.354324 5.220089 3.404083 6.319720 2.162047 3.803106 5.058960 1.081429 6.977504 2.161516 5.538265 4.929682 6.024861 4.538986 7.161421 6.822544 6.008517 6.246158 2.498442 4.888457 4.715678 0.000000 8.681648 6.278412 4.606276 3.375811 2.126048 6.673378 5.046767 3.140734 4.795266 3.168791 4.414401 5.333904 4.937386 5.474254 4.454105 6.265287 1.094414 6.971341 3.400512 2.288305 5.169694 5.477940 4.977106 6.382935 5.454371 2.753653 4.562034 5.559698 5.319136 6.901698 0.000000 8.851960 5.851483 4.522639 2.529598 2.101843 6.663449 4.691044 2.887133 3.672988 2.615170 4.379885 4.047476 5.104407 5.370095 3.907840 6.478420 1.090663 7.093431 2.939754 2.631634 3.871827 4.590543 3.503792 5.015084 4.419850 2.937078 4.815059 5.314881 4.651579 7.202524 1.774679 0.000000 9.919233 5.733574 3.908902 3.814257 2.087066 7.962050 4.540522 4.224240 5.052478 3.232412 5.585475 5.693783 5.990258 6.740803 4.274721 7.363754 1.091795 8.195129 4.516709 3.637200 5.051227 5.877339 5.189486 6.612154 6.126289 2.319296 5.427064 6.835349 5.251357 7.910093 1.770661 1.774640 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0488,-1.3453,-.0085;-3.3548,-2.8287,1.2367;-4.0179,-1.8126,-.5755;-1.1808,1.1783,.2863;-2.7629,.4365,-1.2712;3.5195,.7935,-.0939;-3.2643,-1.9011,.4258;-.1404,1.579,-.6843;-.7945,1.25,1.7055;-2.09,.2072,-.1183;1.1472,.7971,-.5295;-.3312,2.6486,2.1086;1.1745,-.598,-.6565;2.3524,1.4332,-.2454;-2.2647,-.9406,.6434;2.372,-1.2777,-.498;-3.0689,1.7592,-1.805;3.5105,-.5159,-.2173;.0561,2.6479,-.5803;-.5334,1.4256,-1.6875;-1.6752,.9831,2.2895;-.0096,.5181,1.9391;-1.076,3.3998,1.8336;-.1929,2.6827,3.1916;.6229,2.9193,1.6526;-3.4026,-.3239,-1.4947;.2646,-1.1478,-.8695;2.392,2.5137,-.135;-1.6352,-1.1741,1.4825;2.4345,-2.3537,-.5872;-2.5024,1.9738,-2.7165;-2.841,2.5267,-1.0645;-4.1327,1.8073,-2.046; 0.5712745 0.1910986 0.1672671 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= 494 RedAO= T EigKep= 1.31D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.02814069783 -1258.02814070 1 1.253711422562e+03 -5.832757709516e+03 1.880854872266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324086727 LenY= 11323824071 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. PT149S Thu Sep 5 01:23:28 2024 -101.56334 -19.13481 -19.13298 -14.53393 -14.37039 -14.36160 -14.34427 -10.29427 -10.28867 -10.24746 -10.24131 -10.23273 -10.23138 -10.22287 -10.22061 -10.21734 -10.21198 -10.19079 -9.47805 -7.24260 -7.23308 -7.23235 -1.20624 -1.03192 -1.01440 -0.99354 -0.94459 -0.87355 -0.84976 -0.83168 -0.79873 -0.78631 -0.74795 -0.72382 -0.67366 -0.66971 -0.65391 -0.62680 -0.59422 -0.55399 -0.55081 -0.54312 -0.53726 -0.52218 -0.51430 -0.50726 -0.49856 -0.49606 -0.47762 -0.46952 -0.45536 -0.44919 -0.44483 -0.44061 -0.43190 -0.42747 -0.41515 -0.40649 -0.40242 -0.38381 -0.36857 -0.35434 -0.32910 -0.32146 -0.30633 -0.29970 -0.29908 -0.28115 -0.27959 -0.27205 -0.24226 -0.07796 -0.06507 -0.05085 -0.02136 -0.00523 -0.00313 0.00302 0.00678 0.01386 0.02057 0.02371 0.02495 0.03110 0.03515 0.04696 0.05007 0.05156 0.05938 0.05986 0.06556 0.06867 0.07331 0.07553 0.08208 0.08645 0.09241 0.09267 0.09832 0.09962 0.10256 0.11077 0.11354 0.11594 0.11718 0.12476 0.13078 0.13494 0.13706 0.14100 0.14479 0.14555 0.14838 0.15597 0.15895 0.16337 0.16524 0.17067 0.17166 0.17328 0.17575 0.17859 0.18416 0.18658 0.19030 0.19127 0.19686 0.20396 0.20625 0.20915 0.21212 0.21555 0.21636 0.22110 0.22645 0.22756 0.23335 0.23579 0.23946 0.24244 0.25020 0.25212 0.25511 0.25761 0.26081 0.26177 0.26613 0.27009 0.27395 0.27592 0.28004 0.28268 0.28931 0.29508 0.30079 0.30624 0.30773 0.31285 0.32031 0.32191 0.32526 0.33266 0.33612 0.33878 0.34327 0.34657 0.34973 0.36058 0.36685 0.36878 0.37448 0.37695 0.38035 0.40685 0.41691 0.43029 0.43800 0.44670 0.45318 0.45757 0.45834 0.46320 0.46602 0.49360 0.49850 0.50520 0.51169 0.52068 0.52533 0.53417 0.53885 0.54275 0.55659 0.56178 0.57009 0.57331 0.58355 0.58813 0.58933 0.59518 0.60377 0.61548 0.61982 0.62595 0.63552 0.63945 0.64663 0.65340 0.66042 0.67156 0.67652 0.67964 0.68730 0.69115 0.69780 0.70561 0.71238 0.72341 0.73163 0.73587 0.74217 0.74488 0.75449 0.76125 0.76877 0.78043 0.78544 0.80085 0.81068 0.82723 0.83288 0.83885 0.84930 0.85487 0.86612 0.87005 0.87374 0.88522 0.89588 0.90443 0.91346 0.91708 0.92764 0.93808 0.94045 0.95013 0.95699 0.96334 0.97160 0.98030 0.99275 1.00349 1.01326 1.02113 1.03477 1.04998 1.06350 1.07912 1.09136 1.09747 1.10993 1.11003 1.13034 1.13800 1.14960 1.15577 1.16727 1.17376 1.19368 1.20846 1.22433 1.23312 1.23708 1.24533 1.26407 1.26995 1.28318 1.31303 1.34568 1.34963 1.35579 1.38810 1.40787 1.41427 1.42547 1.44672 1.45768 1.46603 1.48238 1.49019 1.50163 1.51142 1.52194 1.52695 1.53855 1.55263 1.55632 1.55861 1.57553 1.58418 1.58863 1.60214 1.60469 1.61005 1.62249 1.63746 1.64562 1.65392 1.65882 1.67352 1.68313 1.69414 1.69681 1.71077 1.71537 1.72161 1.74660 1.75080 1.77017 1.77777 1.78305 1.79108 1.80120 1.81642 1.82304 1.85013 1.85570 1.85987 1.87144 1.89260 1.91061 1.93129 1.93438 1.96146 1.96595 1.97468 1.99105 1.99524 2.02127 2.04156 2.04523 2.06077 2.06932 2.08976 2.10511 2.11391 2.12692 2.14324 2.15994 2.18493 2.18901 2.20177 2.22201 2.24228 2.25031 2.26207 2.27118 2.29221 2.30457 2.33289 2.34554 2.37161 2.38789 2.40084 2.40953 2.41660 2.44405 2.44731 2.45329 2.46633 2.48483 2.49114 2.50951 2.51036 2.51804 2.53928 2.54678 2.56251 2.56924 2.57754 2.59405 2.61195 2.62383 2.63021 2.63902 2.65922 2.66214 2.67260 2.68189 2.69625 2.71754 2.72648 2.73005 2.74854 2.76101 2.78418 2.78818 2.79269 2.80295 2.81342 2.81614 2.82824 2.84664 2.85533 2.86085 2.87523 2.88047 2.89977 2.91474 2.92680 2.94196 2.94467 2.96457 2.99433 3.00187 3.02617 3.03041 3.07122 3.10552 3.11542 3.14914 3.15511 3.21632 3.22842 3.25849 3.31940 3.33352 3.35578 3.36494 3.39782 3.46029 3.48281 3.48476 3.51842 3.53822 3.61290 3.64673 3.65319 3.68512 3.70185 3.72701 3.75657 3.76965 3.78896 3.79102 3.80306 3.82988 3.85383 3.86204 3.92892 3.93027 3.97071 4.04658 4.08601 4.11517 4.21321 4.26955 4.37939 4.46302 4.51599 4.65407 4.83006 4.83236 4.93529 5.01479 5.03924 5.10664 5.13177 5.19391 5.23212 5.76910 6.23066 9.77521 23.63769 23.76670 23.85222 23.85446 23.88048 23.92273 23.95897 23.98483 24.04338 24.05745 24.10943 25.81979 26.03908 26.56402 35.39912 35.52201 35.63860 35.64900 49.92090 50.00415 215.76637 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 Cl O O N N N N 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 0.502903 0.008227 -0.164916 0.291311 -0.172573 0.092510 -0.219365 -1.248597 -0.132369 -0.188906 1.158157 -0.555305 -0.161670 -0.535743 -0.238571 -0.156935 -0.282900 -0.550634 0.181046 0.186218 0.168771 0.160498 0.154389 0.160135 0.132251 0.306354 0.173170 0.129232 0.156954 0.159147 0.156715 0.170152 0.160343 0.00000 0.4711 6.2174 -1.4880 6.4104 -149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486 -22.8731 7.0028 15.8703 -23.7772 5.2668 2.6486 -27.9491 34.2113 1.9283 44.6392 70.3399 -22.7075 -14.4760 11.8543 -15.3911 -3.0281 -6480.9046 -1810.8797 -808.6993 -372.2043 82.5672 -137.5219 31.8165 33.8522 3.0417 -1439.1387 -1102.3408 -440.4564 -1.7415 44.8332 -33.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Nitenpyram CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1258.0281407 RMSD=5.729e-09 Dipole=-0.8024705,-2.1155379,1.1140734 Quadrupole=1.3800072,-13.4382984,12.0582912,19.3604921,-3.2257565,3.2077669 PG=C01 [X(C11H15Cl1N4O2)] 0 4.8616138793 -1.3565325491 -0.867528959 0 -2.0418150553 3.7861681493 -1.3838488442 0 -2.6743669416 3.4963559715 0.6831057479 0 -1.7351184758 -0.5810281853 0.2032066971 0 -2.4365404778 1.0522890803 1.7260590172 0 2.5988187716 -2.4552255245 -0.0971015059 0 -2.1998891347 3.0615398399 -0.395904852 0 -0.7987427445 -1.2842105714 1.105404097 0 -1.7420977441 -1.0393020974 -1.1962027614 0 -2.0024178257 0.7555517824 0.4779514861 0 0.633727101 -1.2516445257 0.6151221841 0 -2.0521880525 -2.5302956395 -1.314705876 0 1.307649535 -0.0407747948 0.4078726239 0 1.3337240063 -2.4234415712 0.3419079604 0 -1.8084141437 1.7182644798 -0.5037631105 0 2.6154428173 -0.0536329977 -0.0509596911 0 -3.1754755465 0.1362042414 2.5879217394 0 3.2022113636 -1.3015033222 -0.2832629242 0 -1.1278118019 -2.3176013968 1.2309460162 0 -0.8519750511 -0.8138204036 2.0852386175 0 -2.5150574183 -0.4712949651 -1.7138029859 0 -0.7854589242 -0.8195708854 -1.6890863285 0 -2.973532376 -2.7799218296 -0.7823739354 0 -2.184144728 -2.7868887305 -2.3682666665 0 -1.2452293638 -3.1558792792 -0.9287402741 0 -2.6035541222 2.0502804941 1.8422903677 0 0.8098030584 0.9038453791 0.5963977065 0 0.8618795803 -3.3922395411 0.4833151859 0 -1.3414649619 1.4925139503 -1.4450100602 0 3.1691899321 0.858955309 -0.2242671069 0 -2.5803053697 -0.1868804002 3.4476491198 0 -3.4820598517 -0.7463590363 2.0252193215 0 -4.067489827 0.6424556929 2.962135835 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15ClN4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8616,-1.3565,-.8675;-2.0418,3.7862,-1.3838;-2.6744,3.4964,.6831;-1.7351,-.581,.2032;-2.4365,1.0523,1.7261;2.5988,-2.4552,-.0971;-2.1999,3.0615,-.3959;-.7987,-1.2842,1.1054;-1.7421,-1.0393,-1.1962;-2.0024,.7556,.478;.6337,-1.2516,.6151;-2.0522,-2.5303,-1.3147;1.3076,-.0408,.4079;1.3337,-2.4234,.3419;-1.8084,1.7183,-.5038;2.6154,-.0536,-.051;-3.1755,.1362,2.5879;3.2022,-1.3015,-.2833;-1.1278,-2.3176,1.2309;-.852,-.8138,2.0852;-2.5151,-.4713,-1.7138;-.7855,-.8196,-1.6891;-2.9735,-2.7799,-.7824;-2.1841,-2.7869,-2.3683;-1.2452,-3.1559,-.9287;-2.6036,2.0503,1.8423;.8098,.9038,.5964;.8619,-3.3922,.4833;-1.3415,1.4925,-1.445;3.1692,.859,-.2243;-2.5803,-.1869,3.4476;-3.4821,-.7464,2.0252;-4.0675,.6425,2.9621; oldchk=opt-b3lyp-pople.chk #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 Nitenpyram CONF18 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 512 A 494 A 494 785 512 71 71 1440.1990169352 33 33 33 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 -0.0357429458 0.000000 8.623879 0.000000 9.096483 2.180921 0.000000 6.727909 4.656738 4.211597 0.000000 8.111238 4.159499 2.667916 2.340683 0.000000 2.630765 7.883286 7.989777 4.731365 6.401673 0.000000 8.343058 1.235357 1.256367 3.720652 2.931863 7.317895 0.000000 5.994775 5.783628 5.152681 1.478251 2.920073 3.789554 4.806525 0.000000 6.619492 4.838409 4.997311 1.472552 3.660139 4.696426 4.203208 2.499459 0.000000 7.306583 3.557034 2.829419 1.390460 1.354359 5.640138 2.473904 2.450135 2.468210 0.000000 4.481549 6.044334 5.787194 2.496163 3.996102 2.411940 5.258813 1.514400 2.995084 3.316159 0.000000 7.026973 6.316851 6.379568 2.490830 4.714753 4.808332 5.668742 2.996796 1.527501 3.743380 3.545888 0.000000 3.998566 5.392093 5.333245 3.097128 4.117203 2.784186 4.751131 2.543535 3.587628 3.405230 1.401189 4.522555 0.000000 3.879051 7.275421 7.157179 3.582111 5.311447 1.339479 6.566263 2.535387 3.707062 4.610244 1.392031 3.770966 2.383722 0.000000 7.353637 2.259481 2.306543 2.406642 2.410430 6.083346 1.403309 3.552986 2.843949 1.388602 4.004537 4.332126 3.692581 5.267060 0.000000 2.722061 6.181482 6.412750 4.389776 5.468400 2.402093 5.745495 3.808958 4.612080 4.717962 2.409584 5.433019 1.386007 2.722708 4.786978 0.000000 8.874864 5.512022 3.894875 2.876789 1.458782 6.875124 4.290988 3.140748 4.213785 2.492314 4.508668 4.858240 4.988221 5.650597 3.732330 6.366669 0.000000 1.760117 7.388877 7.647712 5.013279 6.432203 1.315224 6.944892 4.235130 5.034720 5.647928 2.721524 5.493862 2.378333 2.267340 5.854399 1.398371 7.140420 0.000000 6.418759 6.702877 6.041032 2.107310 3.648845 3.958589 5.721115 1.091762 2.811129 3.282713 2.149075 2.716625 3.434074 2.619303 4.445295 4.558595 3.472099 4.698338 0.000000 6.454337 5.883042 4.885152 2.091932 2.474312 4.400545 4.794931 1.088199 3.407494 2.523850 2.135473 3.993297 2.841678 3.226044 3.745552 4.142972 2.560057 4.720600 1.751359 0.000000 7.477640 4.296373 4.638190 2.072504 3.762994 5.718517 3.783795 3.399191 1.089958 2.563541 3.993455 2.147792 4.393170 4.780161 2.599560 5.409392 4.394319 5.951710 3.742305 4.161236 0.000000 5.731729 4.783768 5.274703 2.130617 4.230029 4.082048 4.328505 2.832886 1.098351 2.942457 2.740466 2.161329 3.063472 3.344888 2.981952 3.851786 4.991842 4.255598 3.299680 3.774915 1.764488 0.000000 7.963844 6.659085 6.452038 2.709275 4.611555 5.623711 5.905130 3.245084 2.171967 3.876991 4.159441 1.092962 5.219974 4.465820 4.654976 6.261331 4.461330 6.369823 2.770177 4.073053 2.531307 3.074536 0.000000 7.344443 6.647888 7.002168 3.417590 5.618407 5.305180 6.172080 4.030356 2.150162 4.547842 4.381551 1.092357 5.238389 4.455619 4.890189 5.989711 5.838751 5.963761 3.780265 5.049890 2.428950 2.507578 1.771507 0.000000 6.366705 7.002406 6.992333 2.855022 5.116235 3.994902 6.312812 2.800042 2.190505 4.225093 3.088705 1.091562 4.243536 2.966819 4.924943 5.029833 5.189468 4.861592 2.319643 3.837181 3.071771 2.499570 1.774767 1.757826 0.000000 8.641657 3.706323 1.854685 3.219404 1.018524 7.150210 2.488998 3.862535 4.418152 1.974616 4.784207 5.590376 4.661285 6.145526 2.499290 5.937068 2.132311 7.032734 4.650801 3.366025 4.360272 4.900218 5.509682 6.426733 6.052087 0.000000 4.865137 4.512304 4.343739 2.972553 3.440482 3.868446 3.833870 2.762987 3.674430 2.818618 2.162751 4.861752 1.084297 3.377883 2.954436 2.143868 4.520828 3.370606 3.812443 2.815764 4.275832 3.276959 5.457543 5.601292 4.799017 3.810193 0.000000 4.686871 7.965380 7.745818 3.837417 5.672550 2.057143 7.197133 2.754714 3.890732 5.040675 2.156751 3.530951 3.381822 1.086831 5.849961 3.808770 5.760167 3.230476 2.381737 3.485929 4.976238 3.748557 4.085008 4.216187 2.547484 6.593714 4.297888 0.000000 6.850455 2.398975 3.212614 2.677902 3.383588 5.738235 2.073489 3.809115 2.575365 2.162811 3.959285 4.087188 3.577982 5.067980 1.074686 4.471137 4.633326 5.459046 4.660833 4.245166 2.303500 2.390492 4.621303 4.458228 4.677965 3.565153 3.023546 5.695084 0.000000 2.861201 6.088331 6.475057 5.129184 5.938465 3.365307 5.805846 4.701667 5.354324 5.220089 3.404083 6.319720 2.162047 3.803106 5.058960 1.081429 6.977504 2.161516 5.538265 4.929682 6.024861 4.538986 7.161421 6.822544 6.008517 6.246158 2.498442 4.888457 4.715678 0.000000 8.681648 6.278412 4.606276 3.375811 2.126048 6.673378 5.046767 3.140734 4.795266 3.168791 4.414401 5.333904 4.937386 5.474254 4.454105 6.265287 1.094414 6.971341 3.400512 2.288305 5.169694 5.477940 4.977106 6.382935 5.454371 2.753653 4.562034 5.559698 5.319136 6.901698 0.000000 8.851960 5.851483 4.522639 2.529598 2.101843 6.663449 4.691044 2.887133 3.672988 2.615170 4.379885 4.047476 5.104407 5.370095 3.907840 6.478420 1.090663 7.093431 2.939754 2.631634 3.871827 4.590543 3.503792 5.015084 4.419850 2.937078 4.815059 5.314881 4.651579 7.202524 1.774679 0.000000 9.919233 5.733574 3.908902 3.814257 2.087066 7.962050 4.540522 4.224240 5.052478 3.232412 5.585475 5.693783 5.990258 6.740803 4.274721 7.363754 1.091795 8.195129 4.516709 3.637200 5.051227 5.877339 5.189486 6.612154 6.126289 2.319296 5.427064 6.835349 5.251357 7.910093 1.770661 1.774640 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0488,-1.3453,-.0085;-3.3548,-2.8287,1.2367;-4.0179,-1.8126,-.5755;-1.1808,1.1783,.2863;-2.7629,.4365,-1.2712;3.5195,.7935,-.0939;-3.2643,-1.9011,.4258;-.1404,1.579,-.6843;-.7945,1.25,1.7055;-2.09,.2072,-.1183;1.1472,.7971,-.5295;-.3312,2.6486,2.1086;1.1745,-.598,-.6565;2.3524,1.4332,-.2454;-2.2647,-.9406,.6434;2.372,-1.2777,-.498;-3.0689,1.7592,-1.805;3.5105,-.5159,-.2173;.0561,2.6479,-.5803;-.5334,1.4256,-1.6875;-1.6752,.9831,2.2895;-.0096,.5181,1.9391;-1.076,3.3998,1.8336;-.1929,2.6827,3.1916;.6229,2.9193,1.6526;-3.4026,-.3239,-1.4947;.2646,-1.1478,-.8695;2.392,2.5137,-.135;-1.6352,-1.1741,1.4825;2.4345,-2.3537,-.5872;-2.5024,1.9738,-2.7165;-2.841,2.5267,-1.0645;-4.1327,1.8073,-2.046; 0.5712745 0.1910986 0.1672671 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= 494 RedAO= T EigKep= 1.31D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.02814069783 -1258.02814069797 -0.000000000145 -1258.02814070 2 1.253711422200e+03 -5.832757708087e+03 1.880854871200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324086727 LenY= 11323824071 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8385 323.01 0.0548 0.000 68 72 0.36579 69 72 0.42110 69 73 -0.10917 71 72 -0.38037 -1257.88708018 2 Singlet-A 4.1326 300.02 0.0838 0.000 68 72 0.16293 69 72 0.18443 71 72 0.41606 71 73 0.49982 3 Singlet-A 4.3135 287.44 0.2262 0.000 68 72 -0.16441 69 72 -0.20033 71 72 -0.39066 71 73 0.48418 71 74 -0.14550 4 Singlet-A 4.4323 279.73 0.0184 0.000 65 72 -0.35938 66 72 -0.21417 68 72 -0.12653 70 72 0.51656 5 Singlet-A 4.6463 266.85 0.0445 0.000 69 72 -0.10253 71 72 -0.10681 71 74 0.67747 6 Singlet-A 4.7560 260.69 0.0184 0.000 65 72 0.34611 65 73 -0.10522 66 72 0.21279 67 72 -0.10597 70 72 0.36421 70 73 0.35779 7 Singlet-A 4.9200 252.00 0.0628 0.000 65 72 -0.26254 66 73 0.21301 67 73 -0.18711 68 72 -0.18500 68 73 -0.15822 69 72 0.12773 70 72 -0.26162 70 73 0.41369 8 Singlet-A 4.9724 249.34 0.0296 0.000 64 74 -0.14270 65 72 -0.14401 66 72 -0.10497 68 72 0.39658 68 73 0.13838 69 72 -0.34898 69 73 -0.15247 70 73 0.28896 70 74 -0.14918 9 Singlet-A 5.1222 242.05 0.0053 0.000 64 74 -0.10945 65 72 0.10534 66 73 -0.24115 67 73 0.19416 68 72 -0.25218 68 73 0.31383 69 72 0.23642 69 73 -0.24344 70 73 0.26444 10 Singlet-A 5.1819 239.26 0.0133 0.000 64 74 0.12050 65 72 0.15046 66 72 -0.24516 66 73 -0.19952 66 74 -0.18667 67 72 0.21045 67 73 0.15833 67 74 0.15808 68 73 -0.20995 68 74 0.11215 69 73 0.33844 70 74 -0.17080 PT8076.500S Thu Sep 5 01:40:21 2024 -101.56334 -19.13481 -19.13298 -14.53393 -14.37039 -14.36160 -14.34427 -10.29427 -10.28867 -10.24746 -10.24131 -10.23273 -10.23138 -10.22287 -10.22061 -10.21734 -10.21198 -10.19079 -9.47805 -7.24260 -7.23308 -7.23235 -1.20624 -1.03192 -1.01440 -0.99354 -0.94459 -0.87355 -0.84976 -0.83168 -0.79873 -0.78631 -0.74795 -0.72382 -0.67366 -0.66971 -0.65391 -0.62680 -0.59422 -0.55399 -0.55081 -0.54312 -0.53726 -0.52218 -0.51430 -0.50726 -0.49856 -0.49606 -0.47762 -0.46952 -0.45536 -0.44919 -0.44483 -0.44061 -0.43190 -0.42747 -0.41515 -0.40649 -0.40242 -0.38381 -0.36857 -0.35434 -0.32910 -0.32146 -0.30633 -0.29970 -0.29908 -0.28115 -0.27959 -0.27205 -0.24226 -0.07796 -0.06507 -0.05085 -0.02136 -0.00523 -0.00313 0.00302 0.00678 0.01386 0.02057 0.02371 0.02495 0.03110 0.03515 0.04696 0.05007 0.05156 0.05938 0.05986 0.06556 0.06867 0.07331 0.07553 0.08208 0.08645 0.09241 0.09267 0.09832 0.09962 0.10256 0.11077 0.11354 0.11594 0.11718 0.12476 0.13078 0.13494 0.13706 0.14100 0.14479 0.14555 0.14838 0.15597 0.15895 0.16337 0.16524 0.17067 0.17166 0.17328 0.17575 0.17859 0.18416 0.18658 0.19030 0.19127 0.19686 0.20396 0.20625 0.20915 0.21212 0.21555 0.21636 0.22110 0.22645 0.22756 0.23335 0.23579 0.23946 0.24244 0.25020 0.25212 0.25511 0.25761 0.26081 0.26177 0.26613 0.27009 0.27395 0.27592 0.28004 0.28268 0.28931 0.29508 0.30079 0.30624 0.30773 0.31285 0.32031 0.32191 0.32526 0.33266 0.33612 0.33878 0.34327 0.34657 0.34973 0.36058 0.36685 0.36878 0.37448 0.37695 0.38035 0.40685 0.41691 0.43029 0.43800 0.44670 0.45318 0.45757 0.45834 0.46320 0.46602 0.49360 0.49850 0.50520 0.51169 0.52068 0.52533 0.53417 0.53885 0.54275 0.55659 0.56178 0.57009 0.57331 0.58355 0.58813 0.58933 0.59518 0.60377 0.61548 0.61982 0.62595 0.63552 0.63945 0.64663 0.65340 0.66042 0.67156 0.67652 0.67964 0.68730 0.69115 0.69780 0.70561 0.71238 0.72341 0.73163 0.73587 0.74217 0.74488 0.75449 0.76125 0.76877 0.78043 0.78544 0.80085 0.81068 0.82723 0.83288 0.83885 0.84930 0.85487 0.86612 0.87005 0.87374 0.88522 0.89588 0.90443 0.91346 0.91708 0.92764 0.93808 0.94045 0.95013 0.95699 0.96334 0.97160 0.98030 0.99275 1.00349 1.01326 1.02113 1.03477 1.04998 1.06350 1.07912 1.09136 1.09747 1.10993 1.11003 1.13034 1.13800 1.14960 1.15577 1.16727 1.17376 1.19368 1.20846 1.22433 1.23312 1.23708 1.24533 1.26407 1.26995 1.28318 1.31303 1.34568 1.34963 1.35579 1.38810 1.40787 1.41427 1.42547 1.44672 1.45768 1.46603 1.48238 1.49019 1.50163 1.51142 1.52194 1.52695 1.53855 1.55263 1.55632 1.55861 1.57553 1.58418 1.58863 1.60214 1.60469 1.61005 1.62249 1.63746 1.64562 1.65392 1.65882 1.67352 1.68313 1.69414 1.69681 1.71077 1.71537 1.72161 1.74660 1.75080 1.77017 1.77777 1.78305 1.79108 1.80120 1.81642 1.82304 1.85013 1.85570 1.85987 1.87144 1.89260 1.91061 1.93129 1.93438 1.96146 1.96595 1.97468 1.99105 1.99524 2.02127 2.04156 2.04523 2.06077 2.06932 2.08976 2.10511 2.11391 2.12692 2.14324 2.15994 2.18493 2.18901 2.20177 2.22201 2.24228 2.25031 2.26207 2.27118 2.29221 2.30457 2.33289 2.34554 2.37161 2.38789 2.40084 2.40953 2.41660 2.44405 2.44731 2.45329 2.46633 2.48483 2.49114 2.50951 2.51036 2.51804 2.53928 2.54678 2.56251 2.56924 2.57754 2.59405 2.61195 2.62383 2.63021 2.63902 2.65922 2.66214 2.67260 2.68189 2.69625 2.71754 2.72648 2.73005 2.74854 2.76101 2.78418 2.78818 2.79269 2.80295 2.81342 2.81614 2.82824 2.84664 2.85533 2.86085 2.87523 2.88047 2.89977 2.91474 2.92680 2.94196 2.94467 2.96457 2.99433 3.00187 3.02617 3.03041 3.07122 3.10552 3.11542 3.14914 3.15511 3.21632 3.22842 3.25849 3.31940 3.33352 3.35578 3.36494 3.39782 3.46029 3.48281 3.48476 3.51842 3.53822 3.61290 3.64673 3.65319 3.68512 3.70185 3.72701 3.75657 3.76965 3.78896 3.79102 3.80306 3.82988 3.85383 3.86204 3.92892 3.93027 3.97071 4.04658 4.08601 4.11517 4.21321 4.26955 4.37939 4.46302 4.51599 4.65407 4.83006 4.83236 4.93529 5.01479 5.03924 5.10664 5.13177 5.19391 5.23212 5.76910 6.23066 9.77521 23.63769 23.76670 23.85222 23.85446 23.88048 23.92273 23.95897 23.98483 24.04338 24.05745 24.10943 25.81979 26.03908 26.56402 35.39912 35.52201 35.63860 35.64900 49.92090 50.00415 215.76637 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 Cl O O N N N N 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 0.502903 0.008227 -0.164916 0.291311 -0.172573 0.092510 -0.219365 -1.248597 -0.132369 -0.188906 1.158156 -0.555305 -0.161670 -0.535743 -0.238571 -0.156934 -0.282900 -0.550634 0.181046 0.186218 0.168771 0.160498 0.154389 0.160135 0.132251 0.306354 0.173170 0.129232 0.156954 0.159147 0.156715 0.170152 0.160343 -0.00000 0.4711 6.2174 -1.4880 6.4104 -149.4244 -119.5485 -110.6811 -23.7772 5.2668 2.6486 -22.8731 7.0028 15.8703 -23.7772 5.2668 2.6486 -27.9491 34.2113 1.9283 44.6392 70.3399 -22.7075 -14.4760 11.8543 -15.3911 -3.0281 -6480.9045 -1810.8796 -808.6993 -372.2042 82.5672 -137.5219 31.8165 33.8522 3.0417 -1439.1387 -1102.3408 -440.4564 -1.7415 44.8332 -33.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Nitenpyram CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1258.0281407 RMSD=4.979e-09 PG=C01 [X(C11H15Cl1N4O2)] 0 4.8616138793 -1.3565325491 -0.867528959 0 -2.0418150553 3.7861681493 -1.3838488442 0 -2.6743669416 3.4963559715 0.6831057479 0 -1.7351184758 -0.5810281853 0.2032066971 0 -2.4365404778 1.0522890803 1.7260590172 0 2.5988187716 -2.4552255245 -0.0971015059 0 -2.1998891347 3.0615398399 -0.395904852 0 -0.7987427445 -1.2842105714 1.105404097 0 -1.7420977441 -1.0393020974 -1.1962027614 0 -2.0024178257 0.7555517824 0.4779514861 0 0.633727101 -1.2516445257 0.6151221841 0 -2.0521880525 -2.5302956395 -1.314705876 0 1.307649535 -0.0407747948 0.4078726239 0 1.3337240063 -2.4234415712 0.3419079604 0 -1.8084141437 1.7182644798 -0.5037631105 0 2.6154428173 -0.0536329977 -0.0509596911 0 -3.1754755465 0.1362042414 2.5879217394 0 3.2022113636 -1.3015033222 -0.2832629242 0 -1.1278118019 -2.3176013968 1.2309460162 0 -0.8519750511 -0.8138204036 2.0852386175 0 -2.5150574183 -0.4712949651 -1.7138029859 0 -0.7854589242 -0.8195708854 -1.6890863285 0 -2.973532376 -2.7799218296 -0.7823739354 0 -2.184144728 -2.7868887305 -2.3682666665 0 -1.2452293638 -3.1558792792 -0.9287402741 0 -2.6035541222 2.0502804941 1.8422903677 0 0.8098030584 0.9038453791 0.5963977065 0 0.8618795803 -3.3922395411 0.4833151859 0 -1.3414649619 1.4925139503 -1.4450100602 0 3.1691899321 0.858955309 -0.2242671069 0 -2.5803053697 -0.1868804002 3.4476491198 0 -3.4820598517 -0.7463590363 2.0252193215 0 -4.067489827 0.6424556929 2.962135835 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15ClN4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8616,-1.3565,-.8675;-2.0418,3.7862,-1.3838;-2.6744,3.4964,.6831;-1.7351,-.581,.2032;-2.4365,1.0523,1.7261;2.5988,-2.4552,-.0971;-2.1999,3.0615,-.3959;-.7987,-1.2842,1.1054;-1.7421,-1.0393,-1.1962;-2.0024,.7556,.478;.6337,-1.2516,.6151;-2.0522,-2.5303,-1.3147;1.3076,-.0408,.4079;1.3337,-2.4234,.3419;-1.8084,1.7183,-.5038;2.6154,-.0536,-.051;-3.1755,.1362,2.5879;3.2022,-1.3015,-.2833;-1.1278,-2.3176,1.2309;-.852,-.8138,2.0852;-2.5151,-.4713,-1.7138;-.7855,-.8196,-1.6891;-2.9735,-2.7799,-.7824;-2.1841,-2.7869,-2.3683;-1.2452,-3.1559,-.9287;-2.6036,2.0503,1.8423;.8098,.9038,.5964;.8619,-3.3922,.4833;-1.3415,1.4925,-1.445;3.1692,.859,-.2243;-2.5803,-.1869,3.4476;-3.4821,-.7464,2.0252;-4.0675,.6425,2.9621; oldchk=opt-b3lyp-pople.chk #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 Nitenpyram CONF18 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 953 A 845 A 845 1226 953 71 71 1440.1990169352 33 33 33 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 -0.0357429458 0.000000 8.623879 0.000000 9.096483 2.180921 0.000000 6.727909 4.656738 4.211597 0.000000 8.111238 4.159499 2.667916 2.340683 0.000000 2.630765 7.883286 7.989777 4.731365 6.401673 0.000000 8.343058 1.235357 1.256367 3.720652 2.931863 7.317895 0.000000 5.994775 5.783628 5.152681 1.478251 2.920073 3.789554 4.806525 0.000000 6.619492 4.838409 4.997311 1.472552 3.660139 4.696426 4.203208 2.499459 0.000000 7.306583 3.557034 2.829419 1.390460 1.354359 5.640138 2.473904 2.450135 2.468210 0.000000 4.481549 6.044334 5.787194 2.496163 3.996102 2.411940 5.258813 1.514400 2.995084 3.316159 0.000000 7.026973 6.316851 6.379568 2.490830 4.714753 4.808332 5.668742 2.996796 1.527501 3.743380 3.545888 0.000000 3.998566 5.392093 5.333245 3.097128 4.117203 2.784186 4.751131 2.543535 3.587628 3.405230 1.401189 4.522555 0.000000 3.879051 7.275421 7.157179 3.582111 5.311447 1.339479 6.566263 2.535387 3.707062 4.610244 1.392031 3.770966 2.383722 0.000000 7.353637 2.259481 2.306543 2.406642 2.410430 6.083346 1.403309 3.552986 2.843949 1.388602 4.004537 4.332126 3.692581 5.267060 0.000000 2.722061 6.181482 6.412750 4.389776 5.468400 2.402093 5.745495 3.808958 4.612080 4.717962 2.409584 5.433019 1.386007 2.722708 4.786978 0.000000 8.874864 5.512022 3.894875 2.876789 1.458782 6.875124 4.290988 3.140748 4.213785 2.492314 4.508668 4.858240 4.988221 5.650597 3.732330 6.366669 0.000000 1.760117 7.388877 7.647712 5.013279 6.432203 1.315224 6.944892 4.235130 5.034720 5.647928 2.721524 5.493862 2.378333 2.267340 5.854399 1.398371 7.140420 0.000000 6.418759 6.702877 6.041032 2.107310 3.648845 3.958589 5.721115 1.091762 2.811129 3.282713 2.149075 2.716625 3.434074 2.619303 4.445295 4.558595 3.472099 4.698338 0.000000 6.454337 5.883042 4.885152 2.091932 2.474312 4.400545 4.794931 1.088199 3.407494 2.523850 2.135473 3.993297 2.841678 3.226044 3.745552 4.142972 2.560057 4.720600 1.751359 0.000000 7.477640 4.296373 4.638190 2.072504 3.762994 5.718517 3.783795 3.399191 1.089958 2.563541 3.993455 2.147792 4.393170 4.780161 2.599560 5.409392 4.394319 5.951710 3.742305 4.161236 0.000000 5.731729 4.783768 5.274703 2.130617 4.230029 4.082048 4.328505 2.832886 1.098351 2.942457 2.740466 2.161329 3.063472 3.344888 2.981952 3.851786 4.991842 4.255598 3.299680 3.774915 1.764488 0.000000 7.963844 6.659085 6.452038 2.709275 4.611555 5.623711 5.905130 3.245084 2.171967 3.876991 4.159441 1.092962 5.219974 4.465820 4.654976 6.261331 4.461330 6.369823 2.770177 4.073053 2.531307 3.074536 0.000000 7.344443 6.647888 7.002168 3.417590 5.618407 5.305180 6.172080 4.030356 2.150162 4.547842 4.381551 1.092357 5.238389 4.455619 4.890189 5.989711 5.838751 5.963761 3.780265 5.049890 2.428950 2.507578 1.771507 0.000000 6.366705 7.002406 6.992333 2.855022 5.116235 3.994902 6.312812 2.800042 2.190505 4.225093 3.088705 1.091562 4.243536 2.966819 4.924943 5.029833 5.189468 4.861592 2.319643 3.837181 3.071771 2.499570 1.774767 1.757826 0.000000 8.641657 3.706323 1.854685 3.219404 1.018524 7.150210 2.488998 3.862535 4.418152 1.974616 4.784207 5.590376 4.661285 6.145526 2.499290 5.937068 2.132311 7.032734 4.650801 3.366025 4.360272 4.900218 5.509682 6.426733 6.052087 0.000000 4.865137 4.512304 4.343739 2.972553 3.440482 3.868446 3.833870 2.762987 3.674430 2.818618 2.162751 4.861752 1.084297 3.377883 2.954436 2.143868 4.520828 3.370606 3.812443 2.815764 4.275832 3.276959 5.457543 5.601292 4.799017 3.810193 0.000000 4.686871 7.965380 7.745818 3.837417 5.672550 2.057143 7.197133 2.754714 3.890732 5.040675 2.156751 3.530951 3.381822 1.086831 5.849961 3.808770 5.760167 3.230476 2.381737 3.485929 4.976238 3.748557 4.085008 4.216187 2.547484 6.593714 4.297888 0.000000 6.850455 2.398975 3.212614 2.677902 3.383588 5.738235 2.073489 3.809115 2.575365 2.162811 3.959285 4.087188 3.577982 5.067980 1.074686 4.471137 4.633326 5.459046 4.660833 4.245166 2.303500 2.390492 4.621303 4.458228 4.677965 3.565153 3.023546 5.695084 0.000000 2.861201 6.088331 6.475057 5.129184 5.938465 3.365307 5.805846 4.701667 5.354324 5.220089 3.404083 6.319720 2.162047 3.803106 5.058960 1.081429 6.977504 2.161516 5.538265 4.929682 6.024861 4.538986 7.161421 6.822544 6.008517 6.246158 2.498442 4.888457 4.715678 0.000000 8.681648 6.278412 4.606276 3.375811 2.126048 6.673378 5.046767 3.140734 4.795266 3.168791 4.414401 5.333904 4.937386 5.474254 4.454105 6.265287 1.094414 6.971341 3.400512 2.288305 5.169694 5.477940 4.977106 6.382935 5.454371 2.753653 4.562034 5.559698 5.319136 6.901698 0.000000 8.851960 5.851483 4.522639 2.529598 2.101843 6.663449 4.691044 2.887133 3.672988 2.615170 4.379885 4.047476 5.104407 5.370095 3.907840 6.478420 1.090663 7.093431 2.939754 2.631634 3.871827 4.590543 3.503792 5.015084 4.419850 2.937078 4.815059 5.314881 4.651579 7.202524 1.774679 0.000000 9.919233 5.733574 3.908902 3.814257 2.087066 7.962050 4.540522 4.224240 5.052478 3.232412 5.585475 5.693783 5.990258 6.740803 4.274721 7.363754 1.091795 8.195129 4.516709 3.637200 5.051227 5.877339 5.189486 6.612154 6.126289 2.319296 5.427064 6.835349 5.251357 7.910093 1.770661 1.774640 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0488,-1.3453,-.0085;-3.3548,-2.8287,1.2367;-4.0179,-1.8126,-.5755;-1.1808,1.1783,.2863;-2.7629,.4365,-1.2712;3.5195,.7935,-.0939;-3.2643,-1.9011,.4258;-.1404,1.579,-.6843;-.7945,1.25,1.7055;-2.09,.2072,-.1183;1.1472,.7971,-.5295;-.3312,2.6486,2.1086;1.1745,-.598,-.6565;2.3524,1.4332,-.2454;-2.2647,-.9406,.6434;2.372,-1.2777,-.498;-3.0689,1.7592,-1.805;3.5105,-.5159,-.2173;.0561,2.6479,-.5803;-.5334,1.4256,-1.6875;-1.6752,.9831,2.2895;-.0096,.5181,1.9391;-1.076,3.3998,1.8336;-.1929,2.6827,3.1916;.6229,2.9193,1.6526;-3.4026,-.3239,-1.4947;.2646,-1.1478,-.8695;2.392,2.5137,-.135;-1.6352,-1.1741,1.4825;2.4345,-2.3537,-.5872;-2.5024,1.9738,-2.7165;-2.841,2.5267,-1.0645;-4.1327,1.8073,-2.046; 0.5712745 0.1910986 0.1672671 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= 845 RedAO= T EigKep= 1.27D-06 NBF= 845 NBsUse= 844 1.00D-06 EigRej= 9.29D-07 NBFU= 844 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= 950 950 950 950 950 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.03225807970 -1258.08818830036 -0.055930220658 -1258.08777382197 0.000414478382 -1258.08864657240 -0.000872750428 -1258.08866620454 -0.000019632135 -1258.08867187746 -0.000005672925 -1258.08867349337 -0.000001615912 -1258.08867371885 -0.000000225479 -1258.08867373860 -0.000000019746 -1258.08867373933 -0.000000000730 -1258.08867373937 -0.000000000044 -1258.08867373943 -0.000000000062 -1258.08867374 12 1.253432715280e+03 -5.832923972248e+03 1.881239309239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322788003 LenY= 11321878841 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. PT8146.700S Thu Sep 5 01:57:22 2024 -101.56169 -19.13392 -19.13201 -14.53160 -14.36839 -14.35913 -14.34231 -10.29072 -10.28585 -10.24450 -10.23861 -10.23019 -10.22858 -10.22028 -10.21802 -10.21459 -10.20850 -10.18863 -9.47655 -7.24033 -7.23196 -7.23127 -1.20027 -1.02683 -1.01063 -0.98951 -0.94137 -0.87048 -0.84667 -0.82794 -0.79624 -0.78377 -0.74498 -0.72114 -0.67085 -0.66738 -0.65118 -0.62411 -0.59184 -0.55126 -0.54850 -0.54046 -0.53491 -0.51963 -0.51181 -0.50495 -0.49697 -0.49383 -0.47583 -0.46739 -0.45307 -0.44771 -0.44223 -0.43843 -0.42980 -0.42580 -0.41305 -0.40497 -0.40021 -0.38224 -0.36690 -0.35378 -0.32878 -0.32017 -0.30494 -0.29905 -0.29826 -0.28015 -0.27855 -0.27080 -0.24074 -0.07619 -0.06444 -0.05012 -0.02168 -0.00571 -0.00355 0.00207 0.00590 0.01397 0.01962 0.02282 0.02488 0.03033 0.03456 0.04577 0.04853 0.05048 0.05820 0.05890 0.06382 0.06734 0.07131 0.07414 0.08110 0.08568 0.09079 0.09123 0.09698 0.09758 0.10140 0.10788 0.11112 0.11341 0.11580 0.12378 0.12741 0.13226 0.13431 0.13726 0.14127 0.14446 0.14567 0.15122 0.15412 0.15839 0.16111 0.16530 0.16840 0.16984 0.17126 0.17446 0.18056 0.18215 0.18420 0.18693 0.19207 0.19837 0.20116 0.20311 0.20474 0.20902 0.21200 0.21457 0.22090 0.22209 0.22393 0.22794 0.23299 0.23541 0.23837 0.24178 0.24456 0.24519 0.25260 0.25488 0.25784 0.26419 0.26579 0.26815 0.27099 0.27387 0.27691 0.28471 0.28557 0.28914 0.29360 0.29941 0.30418 0.30997 0.31169 0.31576 0.31730 0.32073 0.32344 0.32873 0.33300 0.33793 0.33995 0.34181 0.34622 0.35407 0.35566 0.36059 0.36202 0.37151 0.37236 0.38287 0.38922 0.39079 0.39705 0.40277 0.40830 0.41464 0.41643 0.41809 0.42128 0.42708 0.43829 0.44200 0.44380 0.44711 0.45678 0.45900 0.46770 0.47124 0.47516 0.47769 0.48743 0.48809 0.49034 0.49315 0.49896 0.50422 0.51252 0.51590 0.52273 0.52573 0.53507 0.54270 0.54314 0.54606 0.54714 0.55587 0.56342 0.56434 0.57017 0.57710 0.57903 0.58397 0.58899 0.59480 0.59589 0.60131 0.60314 0.61171 0.61579 0.62096 0.62443 0.62777 0.62925 0.63734 0.64547 0.64690 0.65499 0.65764 0.66080 0.66615 0.67032 0.67553 0.68161 0.68326 0.69161 0.69610 0.70470 0.70962 0.71409 0.72105 0.72286 0.72911 0.73205 0.73899 0.74429 0.74893 0.75319 0.75888 0.76744 0.77257 0.77494 0.78188 0.78994 0.80156 0.80696 0.82171 0.82575 0.83153 0.83574 0.83942 0.84663 0.85738 0.85813 0.86668 0.87211 0.87869 0.89201 0.90347 0.91066 0.91315 0.92540 0.93656 0.94075 0.94457 0.95204 0.95707 0.96033 0.97007 0.98219 0.99250 0.99790 1.00343 1.00489 1.01692 1.03108 1.03664 1.04277 1.05268 1.05629 1.06176 1.06717 1.07165 1.07713 1.07967 1.08444 1.08990 1.09213 1.10296 1.10416 1.10866 1.11250 1.12162 1.12890 1.13431 1.13805 1.14015 1.14114 1.14736 1.14935 1.15525 1.15779 1.16757 1.16948 1.17570 1.17773 1.18221 1.18499 1.19208 1.19494 1.20978 1.21780 1.21816 1.22345 1.22867 1.23266 1.23943 1.24505 1.25033 1.26106 1.26564 1.27098 1.27655 1.28332 1.29503 1.29941 1.30745 1.30986 1.31576 1.32339 1.32652 1.33149 1.34110 1.34353 1.35416 1.35602 1.36759 1.37204 1.37785 1.38968 1.39389 1.39660 1.39907 1.40442 1.42099 1.43058 1.43383 1.44643 1.44891 1.45394 1.45752 1.46327 1.46978 1.47394 1.48283 1.49106 1.49562 1.50062 1.51124 1.51620 1.52389 1.52978 1.53324 1.55024 1.55573 1.56413 1.57319 1.58503 1.59219 1.60345 1.61374 1.62340 1.62738 1.64232 1.64867 1.65991 1.66403 1.66679 1.67593 1.68116 1.70372 1.70571 1.72027 1.73431 1.74318 1.74683 1.76952 1.78628 1.79752 1.80972 1.82194 1.83517 1.84112 1.85749 1.86498 1.88348 1.88986 1.89199 1.91615 1.92084 1.92585 1.93454 1.95103 1.96791 1.97094 1.97601 2.00079 2.00728 2.01317 2.02131 2.03437 2.04293 2.05153 2.05849 2.06827 2.07350 2.08991 2.09422 2.10336 2.11574 2.13067 2.14022 2.15055 2.16080 2.17065 2.17885 2.19254 2.19296 2.20351 2.21422 2.22047 2.24156 2.24721 2.26483 2.27365 2.28122 2.29339 2.30040 2.31333 2.32173 2.34963 2.36276 2.38616 2.41152 2.42002 2.43399 2.44388 2.47090 2.48141 2.49677 2.50979 2.51914 2.52913 2.53314 2.53802 2.55363 2.58611 2.59586 2.60069 2.61474 2.63086 2.64577 2.65919 2.67909 2.69291 2.69611 2.70254 2.71717 2.72567 2.74426 2.75051 2.76387 2.76914 2.78638 2.80169 2.81625 2.82152 2.83633 2.84641 2.85529 2.86270 2.87520 2.88998 2.89331 2.89846 2.90364 2.92035 2.93615 2.94352 2.94574 2.95622 2.96535 2.97720 2.98776 2.99233 3.00514 3.00910 3.01628 3.02290 3.03311 3.03926 3.05769 3.06405 3.07687 3.09388 3.10515 3.12552 3.13883 3.14349 3.16418 3.17229 3.17528 3.18942 3.19430 3.19955 3.20699 3.22510 3.22898 3.23229 3.23860 3.24744 3.25369 3.26075 3.28552 3.29349 3.30220 3.30938 3.32712 3.33181 3.34140 3.35236 3.36320 3.37382 3.37481 3.38922 3.39727 3.40693 3.41303 3.42321 3.43688 3.44993 3.45766 3.46053 3.47309 3.48814 3.49526 3.50661 3.52641 3.53099 3.55558 3.56323 3.57715 3.58079 3.59516 3.59718 3.60111 3.61785 3.62148 3.63487 3.64062 3.66446 3.68094 3.68415 3.70061 3.71310 3.71981 3.73353 3.74520 3.75834 3.77211 3.79298 3.79783 3.81812 3.84378 3.87016 3.87224 3.88700 3.89851 3.91444 3.92784 3.93953 3.95731 3.96095 3.97841 4.00547 4.02019 4.03442 4.04422 4.05216 4.05707 4.07233 4.08641 4.10257 4.11613 4.13606 4.14689 4.16937 4.17617 4.18991 4.20800 4.20994 4.22930 4.23458 4.23612 4.24694 4.25021 4.26128 4.27525 4.28631 4.29482 4.31458 4.31734 4.32407 4.32922 4.33688 4.33929 4.35705 4.37126 4.38567 4.39061 4.39707 4.40980 4.41802 4.42630 4.44127 4.44571 4.45731 4.46405 4.48128 4.49700 4.50636 4.51672 4.53257 4.53450 4.54214 4.55828 4.56422 4.58774 4.60153 4.62307 4.62983 4.64631 4.65605 4.69565 4.70496 4.71014 4.72093 4.72699 4.75763 4.77021 4.77676 4.79642 4.81667 4.84249 4.86028 4.86458 4.88168 4.92772 4.94605 4.96472 4.97648 4.99114 5.04775 5.05596 5.05688 5.08020 5.09594 5.11267 5.12584 5.13776 5.15047 5.15452 5.18221 5.19545 5.20347 5.23088 5.25038 5.28910 5.31769 5.32525 5.34086 5.39900 5.41192 5.41538 5.45818 5.51432 5.53850 5.54839 5.62134 5.63450 5.64305 5.67758 5.72058 5.73973 5.75460 5.76275 5.76631 5.78273 5.80067 5.81524 5.83579 5.83934 5.85825 5.87353 5.89388 5.92838 5.94589 6.04733 6.13042 6.14530 6.19068 6.26873 6.28261 6.32751 6.40114 6.42549 6.84158 7.05053 7.07947 7.13457 7.14819 7.16284 7.18223 7.19561 7.21190 7.21828 7.23359 7.27629 7.28338 7.29510 7.31217 7.33840 7.35659 7.39255 7.40273 7.42358 7.42746 7.45490 7.48149 7.49728 7.52232 7.54025 7.56010 7.58087 7.61962 7.62495 7.69048 7.72608 7.74312 7.77436 7.78786 7.81201 7.86331 7.89131 7.89688 7.92362 7.93993 7.96471 8.00697 8.03352 8.06454 8.11167 8.13130 8.13813 8.22954 8.24449 8.27587 8.30413 8.32753 8.33851 8.37381 8.40967 8.49352 8.63226 8.77600 10.02537 10.37572 10.38061 10.39213 10.40648 10.49024 10.57119 10.64752 10.65658 10.69395 10.74556 10.82743 10.87576 11.08019 11.12412 11.20502 11.31167 11.32986 11.39367 11.44336 11.46675 14.32612 14.34998 14.35575 14.44188 14.58429 14.61894 14.66976 14.85485 15.05339 15.43019 24.21895 24.29681 24.35266 24.46184 24.48489 24.63912 24.87665 25.16360 25.38539 25.45667 25.64189 25.96445 26.85891 28.21821 36.06430 36.10568 36.16563 36.33195 50.34097 50.50974 216.04132 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 Cl O O N N N N 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 -0.393805 -0.406688 -0.520198 -0.360980 -0.878021 -0.915582 -0.010601 -0.496659 0.069912 0.509547 1.012207 -0.625178 0.066527 -0.219290 0.512049 -0.030932 -0.131440 0.209185 0.146247 0.191601 0.179030 0.149955 0.152967 0.154477 0.169680 0.299599 0.177177 0.156562 0.197129 0.155359 0.146609 0.187655 0.145898 -0.00000 0.4604 6.0694 -1.4738 6.2627 -147.6218 -119.0056 -110.3253 -22.8690 5.2240 2.6084 -21.9709 6.6453 15.3256 -22.8690 5.2240 2.6084 -27.6399 31.5036 1.6591 42.2531 67.3008 -22.4020 -14.4695 10.8170 -14.5021 -3.1634 -6418.0196 -1802.8353 -808.1561 -351.6349 82.8583 -126.9888 29.3791 32.6815 2.1441 -1427.5417 -1096.3217 -438.5993 -1.0723 42.1515 -30.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-05T00:00:00.000 0 Single Point Nitenpyram CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1258.0886737 RMSD=5.136e-09 Dipole=-0.7813586,-2.0640328,1.0955459 Quadrupole=1.2963186,-12.9406935,11.6443749,18.5966234,-3.1663752,3.1995658 PG=C01 [X(C11H15Cl1N4O2)] 0 4.8616138793 -1.3565325491 -0.867528959 0 -2.0418150553 3.7861681493 -1.3838488442 0 -2.6743669416 3.4963559715 0.6831057479 0 -1.7351184758 -0.5810281853 0.2032066971 0 -2.4365404778 1.0522890803 1.7260590172 0 2.5988187716 -2.4552255245 -0.0971015059 0 -2.1998891347 3.0615398399 -0.395904852 0 -0.7987427445 -1.2842105714 1.105404097 0 -1.7420977441 -1.0393020974 -1.1962027614 0 -2.0024178257 0.7555517824 0.4779514861 0 0.633727101 -1.2516445257 0.6151221841 0 -2.0521880525 -2.5302956395 -1.314705876 0 1.307649535 -0.0407747948 0.4078726239 0 1.3337240063 -2.4234415712 0.3419079604 0 -1.8084141437 1.7182644798 -0.5037631105 0 2.6154428173 -0.0536329977 -0.0509596911 0 -3.1754755465 0.1362042414 2.5879217394 0 3.2022113636 -1.3015033222 -0.2832629242 0 -1.1278118019 -2.3176013968 1.2309460162 0 -0.8519750511 -0.8138204036 2.0852386175 0 -2.5150574183 -0.4712949651 -1.7138029859 0 -0.7854589242 -0.8195708854 -1.6890863285 0 -2.973532376 -2.7799218296 -0.7823739354 0 -2.184144728 -2.7868887305 -2.3682666665 0 -1.2452293638 -3.1558792792 -0.9287402741 0 -2.6035541222 2.0502804941 1.8422903677 0 0.8098030584 0.9038453791 0.5963977065 0 0.8618795803 -3.3922395411 0.4833151859 0 -1.3414649619 1.4925139503 -1.4450100602 0 3.1691899321 0.858955309 -0.2242671069 0 -2.5803053697 -0.1868804002 3.4476491198 0 -3.4820598517 -0.7463590363 2.0252193215 0 -4.067489827 0.6424556929 2.962135835