Gaussian 16 GINC-CIBELES09 ALCAMI Optimization dimepiperate CONF2 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 71 71 530 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H21NOS)] C1[X(C15H21NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 242.2315999999999 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0306,-1.6318,-.4508;.2319,-.0369,1.6432;2.2034,-.5987,.6799;4.1154,1.1164,-.6132;3.3535,.0396,-1.3822;3.3475,1.5604,.6297;2.9537,-1.1015,-.4544;2.9495,.3593,1.4806;-1.7527,-1.3293,-.0874;.8503,-.6233,.7889;-2.0756,.1529,-.1654;-2.4722,-2.0635,-1.2273;-2.1352,-1.9931,1.2309;-2.7824,.8031,.8381;-1.7178,.887,-1.2955;-3.1293,2.1416,.7162;-2.0604,2.2223,-1.4204;-2.7727,2.8579,-.413;5.0903,.7182,-.3111;4.3201,1.9712,-1.2606;2.4486,.4612,-1.8298;3.9628,-.3492,-2.2014;3.952,2.2478,1.2259;2.4426,2.1027,.3414;2.3891,-1.8644,-.9875;3.8485,-1.6003,-.0674;3.8437,-.144,1.864;2.3499,.6576,2.3361;-3.5491,-1.9432,-1.103;-2.2468,-3.131,-1.2138;-2.2067,-1.672,-2.2084;-1.6523,-1.5261,2.0846;-1.8493,-3.0441,1.2089;-3.217,-1.9513,1.3759;-3.0611,.2763,1.7393;-1.1451,.413,-2.0833;-3.6752,2.6251,1.5159;-1.7674,2.7697,-2.307;-3.0415,3.9019,-.5072; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491191/Gau-2074419.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491191/" 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 dimepiperate CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 9 10 10 7 8 10 5 6 19 20 7 21 22 8 23 24 25 26 27 28 11 12 13 14 15 29 30 31 32 33 34 16 35 17 36 18 37 18 38 39 1.845 1.7961 1.2067 1.4499 1.4545 1.3577 1.5269 1.5269 1.0956 1.0917 1.524 1.094 1.0925 1.5249 1.0924 1.0936 1.0886 1.0951 1.0954 1.0865 1.519 1.535 1.5247 1.389 1.3943 1.0907 1.0911 1.0892 1.0863 1.0894 1.0923 1.388 1.0804 1.3842 1.0832 1.3841 1.0822 1.3878 1.0824 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 7 7 8 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 1 1 1 11 11 12 1 1 2 9 9 14 9 9 9 29 29 30 9 9 9 32 32 33 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 13 12 13 13 2 3 3 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.3037 113.1777 124.9068 118.6177 111.3524 109.0625 110.3126 109.194 110.4471 106.3289 110.6301 110.3025 110.5069 108.7023 109.6572 106.9542 110.8765 110.4189 110.226 109.6027 108.769 106.8492 110.631 110.9589 107.7143 111.2648 109.9904 106.1207 110.2118 107.9873 109.3417 110.1367 111.5353 107.5246 110.8134 103.2 109.9621 109.2016 114.5782 108.441 121.8485 114.1782 123.9699 121.8571 120.0575 118.0144 108.9879 111.2139 112.5058 108.0847 107.6814 108.2139 112.3858 109.6769 110.2776 108.2993 108.627 107.428 121.0055 120.3698 118.6188 121.1659 119.6543 119.169 120.4186 119.4731 120.1064 120.2218 119.6521 120.1258 119.1723 120.4209 120.4061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 10 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 12 12 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 9 9 15 15 9 9 14 14 11 11 35 35 11 11 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 2 3 5 25 26 5 25 26 6 27 28 6 27 28 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 57.4666 174.2463 -70.2306 4.8824 -175.7653 -59.916 176.0835 60.331 99.1626 -24.838 -140.5904 59.764 -60.583 -177.2941 -100.7489 138.9041 22.1931 11.5894 -169.074 169.6299 -11.0335 -51.8891 68.4155 -173.5285 68.6793 -171.0161 -52.9601 -174.8913 -54.5866 63.4693 52.1089 173.7856 -68.3894 -68.3821 53.2946 171.1196 175.0341 -63.2893 54.5358 54.8318 178.6567 -64.0449 -66.4244 57.4005 174.6989 176.9705 -59.2046 58.0937 -54.8524 64.1922 -176.5008 -177.0062 -57.9617 61.3453 66.5069 -174.4485 -55.1415 -131.2379 51.8859 115.7409 -61.1353 -6.1043 177.0195 -179.9565 60.9846 -60.5996 -62.0419 178.8992 57.315 63.4374 -55.6215 -177.2057 67.3743 -53.1508 -171.2641 -58.2052 -178.7303 63.1564 179.5356 59.0104 -59.1029 -176.5527 4.3402 0.3847 -178.7224 176.6889 -4.5184 -0.3058 178.4869 -0.1448 -179.6484 178.9776 -0.526 -0.0149 179.8134 -178.8133 1.0149 -0.1838 -179.8836 179.3167 -0.3832 0.2621 179.962 -179.5654 0.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 548 A 530 A 830 548 1523.4447696869 39 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= 530 RedAO= T EigKep= 1.41D-06 NBF= 530 NBsUse= 529 1.00D-06 EigRej= 9.06D-07 NBFU= 529 Berny optimization. local minimum Step number 56 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00204 0.00279 0.00440 0.00532 0.00638 0.00697 0.01362 0.01825 0.01925 0.02059 0.02176 0.02241 0.02266 0.02271 0.02287 0.02296 0.02349 0.02410 0.02868 0.03125 0.03481 0.04002 0.04223 0.04454 0.04563 0.04939 0.05096 0.05312 0.05386 0.05587 0.05648 0.05759 0.05890 0.06261 0.06819 0.06875 0.07971 0.08003 0.08112 0.08123 0.08138 0.09284 0.09464 0.09512 0.11550 0.12009 0.14016 0.14847 0.15047 0.15495 0.15791 0.15951 0.15991 0.16002 0.16009 0.16061 0.16176 0.16274 0.16566 0.16717 0.18319 0.20833 0.21523 0.21937 0.22104 0.22580 0.23417 0.24002 0.25873 0.27446 0.28162 0.28865 0.29080 0.29664 0.30142 0.30710 0.32227 0.33395 0.33768 0.34168 0.34226 0.34270 0.34395 0.34520 0.34527 0.34583 0.34645 0.34712 0.34794 0.34994 0.35178 0.35301 0.35482 0.35631 0.35713 0.35733 0.35780 0.35965 0.36437 0.37323 0.42908 0.43820 0.44619 0.46780 0.47306 0.48184 0.48675 0.49102 0.56136 0.85489 -5.03594298e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.57989 3.46339 2.29829 2.77612 2.78322 2.58285 2.90303 2.90357 2.07519 2.06734 2.90017 2.07003 2.06910 2.89850 2.06858 2.06997 2.05371 2.07122 2.07110 2.05473 2.89083 2.91362 2.89838 2.64038 2.65196 2.06661 2.06547 2.06017 2.05473 2.06272 2.06964 2.63721 2.04190 2.62778 2.04716 2.62899 2.04923 2.63690 2.04968 2.04893 1.75198 1.97046 2.17912 2.04440 1.94015 1.90453 1.92410 1.90460 1.92650 1.86209 1.93820 1.91597 1.93177 1.88924 1.91029 1.87686 1.93221 1.93126 1.92070 1.91308 1.89067 1.87459 1.92414 1.91867 1.87432 1.94098 1.92678 1.87723 1.91947 1.87681 1.89436 1.92758 1.94886 1.89493 1.89593 1.81370 1.91656 1.93511 1.99668 1.89701 2.11059 2.01339 2.15872 2.12914 2.09713 2.05678 1.89567 1.93236 1.96775 1.88908 1.88691 1.89007 1.94885 1.91084 1.91589 1.89033 1.91017 1.88656 2.11220 2.09835 2.07235 2.11748 2.08726 2.07806 2.10268 2.08396 2.09649 2.09716 2.08871 2.09730 2.08005 2.10215 2.10099 0.89160 2.95272 -1.30386 0.58399 -2.58988 -1.04158 3.09569 1.05833 1.64334 -0.50256 -2.53993 1.05262 -1.04708 -3.09388 -1.67023 2.51325 0.46644 0.38845 -2.78642 3.05604 -0.11882 -0.91232 1.17619 -3.03783 1.18909 -3.00558 -0.93642 -3.05448 -0.96597 1.10319 0.92228 3.04691 -1.16726 -1.17909 0.94554 3.01455 3.06306 -1.09550 0.97351 0.95501 3.08782 -1.11303 -1.14938 0.98343 3.06576 3.09301 -1.05737 1.02497 -0.97465 1.09406 -3.07877 -3.10993 -1.04122 1.06914 1.13283 -3.08165 -0.97129 -2.05606 1.06838 2.24460 -0.91414 0.09191 -3.06683 3.13984 1.06792 -1.05254 -1.10947 3.10179 0.98133 1.09954 -0.97238 -3.09284 1.07724 -1.01604 -3.08432 -1.05955 3.13036 1.06208 3.05057 0.95730 -1.11098 3.13196 0.01616 0.00714 -3.10866 -3.13134 -0.01979 -0.00620 3.10535 -0.00412 -3.13449 3.11205 -0.01831 0.00220 3.13883 -3.10951 0.02712 -0.00008 -3.13751 3.13020 -0.00723 0.00103 3.13846 -3.13558 0.00185 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 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 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0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00006 -0.00005 -0.00003 0.00009 0.00004 -0.00003 -0.00000 0.00004 -0.00006 0.00009 -0.00004 0.00004 -0.00001 -0.00003 0.00010 -0.00006 -0.00004 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00011 -0.00015 0.00013 -0.00001 0.00006 0.00008 0.00006 0.00002 0.00005 0.00003 -0.00007 -0.00001 0.00001 -0.00003 0.00004 0.00005 0.00022 0.00008 0.00021 0.00007 -0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00000 -0.00005 -0.00004 -0.00003 -0.00008 -0.00006 -0.00002 -0.00007 -0.00005 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00005 -0.00003 0.00006 0.00007 -0.00002 0.00007 0.00006 -0.00002 0.00007 -0.00006 -0.00002 -0.00000 0.00003 0.00003 0.00007 0.00014 0.00010 0.00011 0.00008 0.00003 0.00004 0.00012 0.00007 0.00008 0.00014 0.00011 0.00010 0.00008 0.00006 0.00005 0.00013 0.00011 0.00010 -0.00004 -0.00005 -0.00008 -0.00008 0.00007 0.00008 0.00011 0.00011 -0.00000 0.00002 0.00000 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 0.00006 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00007 -0.00002 -0.00014 0.00004 -0.00002 0.00003 0.00006 -0.00001 0.00001 0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00007 -0.00001 0.00003 -0.00003 -0.00009 0.00007 0.00003 0.00006 -0.00007 0.00000 0.00002 -0.00005 0.00004 -0.00006 -0.00002 0.00001 -0.00002 0.00004 0.00004 0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00005 0.00003 -0.00011 -0.00005 -0.00007 0.00011 0.00009 0.00003 -0.00006 0.00002 -0.00006 0.00005 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 -0.00012 -0.00014 0.00019 0.00013 0.00019 0.00024 0.00021 0.00000 0.00005 0.00002 -0.00001 0.00012 0.00011 0.00015 0.00028 0.00027 0.00042 0.00036 0.00024 0.00018 0.00003 0.00004 0.00005 -0.00007 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00008 0.00001 0.00006 0.00011 0.00004 0.00008 0.00009 0.00001 0.00006 -0.00016 -0.00021 -0.00018 -0.00012 -0.00018 -0.00015 -0.00015 -0.00021 -0.00018 -0.00011 -0.00028 -0.00014 -0.00004 -0.00020 -0.00007 -0.00011 -0.00027 -0.00014 -0.00019 -0.00027 -0.00009 -0.00018 -0.00009 -0.00018 0.00007 0.00001 0.00005 0.00004 -0.00001 0.00002 0.00007 0.00002 0.00005 0.00030 0.00026 0.00027 0.00020 0.00017 0.00017 0.00024 0.00020 0.00020 -0.00007 -0.00007 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00009 0.00004 0.00007 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00006 -0.00003 -0.00002 0.00001 3.57975 3.46343 2.29827 2.77615 2.78328 2.58284 2.90304 2.90362 2.07519 2.06734 2.90018 2.07002 2.06910 2.89848 2.06857 2.06996 2.05371 2.07121 2.07109 2.05474 2.89081 2.91366 2.89840 2.64038 2.65196 2.06660 2.06546 2.06016 2.05473 2.06271 2.06963 2.63721 2.04189 2.62779 2.04716 2.62897 2.04923 2.63689 2.04968 2.04893 1.75197 1.97047 2.17911 2.04433 1.94013 1.90456 1.92407 1.90452 1.92657 1.86212 1.93826 1.91590 1.93177 1.88926 1.91024 1.87690 1.93215 1.93124 1.92071 1.91307 1.89072 1.87463 1.92418 1.91863 1.87432 1.94095 1.92677 1.87728 1.91950 1.87670 1.89432 1.92751 1.94897 1.89502 1.89596 1.81363 1.91659 1.93506 1.99673 1.89702 2.11054 2.01344 2.15872 2.12917 2.09713 2.05676 1.89566 1.93234 1.96774 1.88914 1.88690 1.89006 1.94888 1.91084 1.91584 1.89034 1.91015 1.88658 2.11221 2.09836 2.07233 2.11749 2.08730 2.07802 2.10267 2.08395 2.09650 2.09717 2.08872 2.09729 2.08004 2.10216 2.10098 0.89156 2.95260 -1.30400 0.58418 -2.58974 -1.04139 3.09593 1.05853 1.64335 -0.50251 -2.53991 1.05261 -1.04695 -3.09378 -1.67009 2.51354 0.46671 0.38886 -2.78606 3.05628 -0.11864 -0.91230 1.17623 -3.03778 1.18902 -3.00563 -0.93646 -3.05452 -0.96599 1.10318 0.92237 3.04692 -1.16721 -1.17898 0.94558 3.01463 3.06314 -1.09548 0.97357 0.95485 3.08760 -1.11322 -1.14950 0.98325 3.06562 3.09286 -1.05758 1.02479 -0.97476 1.09378 -3.07891 -3.10997 -1.04142 1.06907 1.13272 -3.08192 -0.97143 -2.05624 1.06811 2.24451 -0.91432 0.09182 -3.06701 3.13991 1.06793 -1.05250 -1.10943 3.10178 0.98135 1.09962 -0.97236 -3.09279 1.07754 -1.01577 -3.08405 -1.05935 3.13053 1.06225 3.05081 0.95750 -1.11078 3.13188 0.01609 0.00715 -3.10865 -3.13132 -0.01975 -0.00626 3.10531 -0.00411 -3.13450 3.11207 -0.01833 0.00229 3.13887 -3.10944 0.02714 -0.00008 -3.13753 3.13024 -0.00721 0.00097 3.13843 -3.13559 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001292 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.023733e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 9 10 10 7 8 10 5 6 19 20 7 21 22 8 23 24 25 26 27 28 11 12 13 14 15 29 30 31 32 33 34 16 35 17 36 18 37 18 38 39 1.8944 1.8327 1.2162 1.4691 1.4728 1.3668 1.5362 1.5365 1.0981 1.094 1.5347 1.0954 1.0949 1.5338 1.0946 1.0954 1.0868 1.096 1.096 1.0873 1.5298 1.5418 1.5338 1.3972 1.4034 1.0936 1.093 1.0902 1.0873 1.0915 1.0952 1.3955 1.0805 1.3906 1.0833 1.3912 1.0844 1.3954 1.0846 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 7 7 8 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 1 1 1 11 11 12 1 1 2 9 9 14 9 9 9 29 29 30 9 9 9 32 32 33 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 13 12 13 13 2 3 3 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.3812 112.8989 124.8546 117.1358 111.1621 109.1216 110.243 109.1258 110.3804 106.6898 111.0507 109.777 110.682 108.2456 109.4516 107.5361 110.7074 110.6528 110.0481 109.6117 108.3276 107.406 110.2452 109.9319 107.3904 111.2102 110.3964 107.5574 109.9776 107.5333 108.5391 110.4425 111.6613 108.5715 108.6287 103.9173 109.811 110.8737 114.4012 108.6909 120.9276 115.3588 123.6857 121.991 120.157 117.8451 108.6141 110.7158 112.744 108.2363 108.1119 108.2928 111.6609 109.4833 109.7723 108.3078 109.4446 108.0917 121.0201 120.2269 118.7369 121.3226 119.5911 119.0643 120.4745 119.4022 120.1202 120.1587 119.6745 120.1662 119.1778 120.4441 120.3776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 10 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 12 12 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 9 9 15 15 9 9 14 14 11 11 35 35 11 11 36 36 14 14 37 37 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 2 3 5 25 26 5 25 26 6 27 28 6 27 28 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 32 33 34 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434869242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5742,-1.9182,-.5686;.1621,-.936,1.8026;1.8853,-1.2093,.3373;3.527,1.0154,-.5352;2.5906,.2732,-1.5008;3.0419,.8864,.917;2.3699,-1.1769,-1.0491;2.823,-.586,1.2868;-2.1409,-.9349,-.1591;.5697,-1.2616,.704;-1.7807,.55,-.0858;-3.0768,-1.215,-1.352;-2.7873,-1.4937,1.1146;-1.9281,1.2903,1.0899;-1.2659,1.2071,-1.214;-1.5824,2.6415,1.1371;-.9191,2.553,-1.171;-1.0768,3.2803,.0094;4.5368,.5914,-.6163;3.605,2.0692,-.8187;1.6172,.7746,-1.5319;2.9981,.2806,-2.517;3.7641,1.3349,1.6065;2.093,1.4183,1.0446;1.6656,-1.6884,-1.6998;3.3131,-1.7342,-1.0796;3.7672,-1.1395,1.2299;2.4196,-.6919,2.291;-4.0165,-.679,-1.1917;-3.3002,-2.2824,-1.4259;-2.6572,-.8865,-2.3031;-2.1261,-1.4035,1.973;-3.0205,-2.5504,.971;-3.7237,-.9634,1.3182;-2.2921,.8155,1.9897;-1.1081,.652,-2.1308;-1.7012,3.1894,2.0654;-.5211,3.0336,-2.0582;-.8048,4.3292,.0477; 0.5183976 0.3462994 0.2759928 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= 546 546 546 546 546 MxSgAt= 39 MxSgA2= 39. 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= 530 RedAO= T EigKep= 1.08D-06 NBF= 530 NBsUse= 530 1.00D-06 EigRej= -1.00D+00 NBFU= 530 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= 547 547 547 547 547 MxSgAt= 39 MxSgA2= 39. 1 7.69401477e-01 3.86738781e-03 -5.09169257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005186662 -0.009011677 -0.008808931 -0.009110593 0.008188265 0.012247807 0.002415406 -0.002196760 0.002067126 0.003003961 0.002511744 -0.001897084 0.000397397 0.000243407 -0.004903203 0.000601951 0.004465001 0.001125788 0.002970608 -0.006664192 -0.005407069 0.002937565 0.002906657 0.007909916 -0.004039735 -0.000020214 0.000852982 0.003320314 -0.003450666 -0.003692013 -0.000936222 -0.000610241 0.000189419 -0.002962658 -0.003112596 -0.004441780 -0.001491098 -0.002810053 0.005072026 -0.002135139 -0.002315588 0.005138248 0.002634420 -0.001170137 -0.004654548 -0.002618898 0.002175540 0.003988970 0.001662219 0.002547404 -0.004308402 -0.001256650 0.005404686 -0.000611856 0.001367171 -0.000919616 0.000756467 0.000335081 0.001354662 -0.000995265 -0.001393839 0.000656942 0.000128308 0.000850651 -0.000770998 -0.001272128 0.000846034 0.000988708 0.001115984 -0.001590200 0.000034460 -0.000562650 -0.000919906 0.000202542 0.000511060 0.001453179 -0.000371772 0.000800125 0.001269957 -0.000769992 0.000013530 -0.001825338 -0.000283920 -0.000006221 -0.001655104 0.000500820 0.000585828 0.000401237 -0.001657424 0.000259319 0.000484538 0.000779158 -0.001029536 0.001636285 0.001557571 0.000328194 0.000450501 -0.001559196 -0.000204071 -0.001653252 0.000398151 -0.000118884 0.000032031 -0.000150519 0.000469363 0.000078504 -0.000203636 -0.000335415 -0.000836382 0.000721849 0.001235621 0.000414838 0.000857402 -0.001389669 -0.000325497 0.001554228 -0.000157354 0.012247807 0.003015377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1112.69643905224 -1112.69646742564 -0.000028373400 -1112.69646722288 0.000000202755 -1112.69646781417 -0.000000591284 -1112.69646785144 -0.000000037270 -1112.69646785779 -0.000000006350 -1112.69646785880 -0.000000001013 -1112.69646785876 0.000000000037 -1112.69646785890 -0.000000000136 -1112.69646785889 0.000000000008 -1112.69646785887 0.000000000021 -1112.69646786 11 1.108845435049e+03 -5.706781770992e+03 1.935669220851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414966319 LenY= 1414665467 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) PT191291.400S 2024-09-20T16:57:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.220534 -0.241774 0.219304 -0.432483 -0.152607 -0.181423 -0.319664 -0.250768 0.234482 -0.669144 0.793744 -0.431958 -0.517617 -0.028142 -0.355138 -0.481159 -0.419042 -0.080827 0.145288 0.150376 0.151508 0.146366 0.147642 0.164496 0.175497 0.154347 0.146898 0.193794 0.153161 0.154387 0.162113 0.171354 0.155620 0.130760 0.109582 0.125695 0.119120 0.116862 0.118814 -0.00000 -88.84367 -19.09627 -14.34762 -10.29221 -10.22773 -10.21104 -10.20404 -10.18692 -10.17669 -10.17552 -10.17514 -10.17452 -10.17428 -10.17391 -10.17278 -10.17164 -10.17099 -10.15688 -7.93048 -5.89410 -5.89059 -5.88446 -1.05191 -0.94829 -0.86837 -0.82544 -0.80569 -0.77031 -0.75023 -0.74246 -0.72674 -0.69385 -0.68006 -0.63853 -0.62172 -0.60562 -0.59821 -0.56086 -0.53987 -0.51945 -0.49415 -0.48238 -0.46593 -0.46072 -0.46016 -0.45325 -0.44767 -0.44253 -0.43089 -0.42614 -0.42457 -0.41316 -0.40159 -0.39903 -0.39104 -0.38029 -0.37779 -0.36952 -0.36318 -0.36071 -0.34979 -0.34496 -0.33731 -0.33485 -0.33153 -0.31978 -0.26881 -0.25655 -0.25469 -0.24725 -0.23215 -0.02807 -0.01413 -0.00606 0.00018 0.00722 0.01088 0.01491 0.02330 0.02730 0.03137 0.03197 0.03431 0.04028 0.04618 0.04963 0.05173 0.05828 0.06074 0.06210 0.06630 0.07209 0.07450 0.08338 0.08566 0.08725 0.09547 0.09745 0.09900 0.09921 0.10803 0.10999 0.11695 0.11857 0.12262 0.12646 0.12785 0.13174 0.13569 0.14126 0.14451 0.14653 0.15232 0.15663 0.15810 0.16032 0.16191 0.16434 0.16619 0.17179 0.17423 0.17681 0.18055 0.18157 0.18426 0.18649 0.18777 0.19015 0.19587 0.19854 0.20176 0.20646 0.20738 0.20824 0.21151 0.21329 0.21834 0.21889 0.22461 0.22681 0.22984 0.23330 0.23843 0.23996 0.24299 0.24558 0.25283 0.25323 0.25526 0.25741 0.26145 0.26171 0.26547 0.27392 0.27741 0.28301 0.28498 0.28825 0.29059 0.29807 0.30055 0.30133 0.30697 0.31100 0.31455 0.32048 0.32396 0.32946 0.33109 0.33830 0.34230 0.34810 0.35383 0.35630 0.36295 0.37042 0.37671 0.38095 0.38636 0.38901 0.39580 0.40341 0.40887 0.41718 0.42550 0.43476 0.43742 0.45213 0.45916 0.47340 0.47873 0.49208 0.50215 0.51263 0.52585 0.52864 0.53658 0.53810 0.54623 0.55242 0.55839 0.56258 0.57491 0.58166 0.58774 0.59306 0.59566 0.60034 0.60704 0.61420 0.62283 0.62733 0.63060 0.63297 0.64211 0.64326 0.65075 0.65399 0.65887 0.66484 0.67210 0.68039 0.68521 0.69211 0.69403 0.70174 0.70378 0.70702 0.71011 0.71323 0.71410 0.72307 0.72617 0.73407 0.73918 0.74327 0.74742 0.75170 0.75958 0.76509 0.77344 0.78121 0.78285 0.79223 0.79808 0.80608 0.81401 0.82152 0.83173 0.83249 0.84983 0.85185 0.86209 0.87369 0.87650 0.88291 0.88507 0.89884 0.90931 0.92284 0.92846 0.93725 0.95552 0.96387 0.96605 0.97522 0.99216 1.00360 1.01763 1.02582 1.05190 1.05502 1.06530 1.07622 1.08551 1.08871 1.09665 1.10911 1.11305 1.12067 1.13249 1.14667 1.16301 1.18270 1.19594 1.20348 1.21572 1.22503 1.24414 1.25411 1.26856 1.28782 1.31016 1.31925 1.32962 1.35397 1.36431 1.39537 1.41648 1.42276 1.44560 1.46308 1.47713 1.48048 1.48743 1.50932 1.51277 1.52061 1.52363 1.53199 1.54257 1.54519 1.55108 1.56558 1.56679 1.57048 1.57988 1.58720 1.58974 1.59221 1.60238 1.60319 1.61290 1.61861 1.62111 1.62497 1.62926 1.64397 1.65039 1.65254 1.67505 1.67541 1.69085 1.70056 1.71046 1.71268 1.72423 1.73388 1.74129 1.74953 1.75522 1.77097 1.77575 1.77667 1.78556 1.79533 1.79974 1.80376 1.80595 1.81677 1.82496 1.82949 1.83542 1.84881 1.85071 1.85652 1.86827 1.87266 1.89644 1.91111 1.92355 1.94582 1.95093 1.96032 1.96606 1.96865 1.97280 1.98646 1.99350 2.00734 2.01471 2.03979 2.04655 2.05061 2.07484 2.08746 2.09523 2.10592 2.13119 2.14614 2.16994 2.18248 2.18475 2.18595 2.20640 2.21608 2.23177 2.25621 2.26094 2.26425 2.30673 2.32254 2.32968 2.33436 2.33716 2.36716 2.40974 2.41489 2.42012 2.42557 2.43599 2.44133 2.46294 2.47972 2.48693 2.50184 2.51778 2.52543 2.53066 2.53589 2.54452 2.56287 2.57334 2.57655 2.57807 2.60450 2.63875 2.64163 2.65363 2.65655 2.67467 2.68601 2.69488 2.70480 2.70968 2.71454 2.72088 2.73300 2.73771 2.75338 2.76050 2.76761 2.78259 2.78972 2.79419 2.80658 2.81214 2.82325 2.82528 2.83595 2.85196 2.85880 2.86706 2.87359 2.88421 2.88921 2.89977 2.92046 2.92919 2.94119 2.94921 2.95936 2.96527 2.98028 3.00250 3.01283 3.02985 3.05728 3.06804 3.09176 3.11637 3.14573 3.17655 3.19747 3.21085 3.22759 3.26083 3.32089 3.37375 3.39304 3.39999 3.40872 3.48321 3.49418 3.52258 3.56171 3.58994 3.61033 3.64204 3.75308 3.77917 3.79143 3.79306 3.80647 3.82665 3.83253 3.84352 3.84407 3.85747 3.87379 3.97860 4.00360 4.04392 4.07880 4.12304 4.15738 4.16604 4.17776 4.22673 4.28577 4.33405 4.38564 4.84347 4.85409 4.92000 5.15982 5.29563 5.79470 8.05101 17.42301 17.55232 17.58918 23.63514 23.78086 23.81326 23.88235 23.91486 23.92616 23.94473 23.96147 23.96623 23.98071 23.99199 24.00329 24.08390 24.10705 24.20020 35.55197 50.02062 189.24554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.014370 -0.250741 0.193585 -0.450013 -0.194405 -0.143239 -0.275031 -0.293485 0.604029 -0.330615 0.806338 -0.463209 -0.695718 -0.254005 -0.612166 -0.361137 -0.256802 -0.173448 0.142959 0.146139 0.175580 0.143634 0.146115 0.172083 0.171266 0.149979 0.146696 0.189219 0.152767 0.156956 0.150416 0.186299 0.154315 0.138057 0.125718 0.125649 0.122151 0.118569 0.121126 -0.00000 6.14502804e-01 4.69504811e-01 -6.59331738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5619 1.1934 -1.6759 2.5831 -108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090 6.5698 -3.6406 -2.9292 1.5845 -1.4069 2.6090 29.6570 15.7842 -2.2754 8.2898 -24.0437 8.8698 3.5389 6.3392 3.4063 -4.0029 -3377.5496 -1949.7282 -988.5938 29.4486 9.5831 16.9873 5.3619 -7.7963 8.7234 -923.5339 -716.7581 -488.0568 17.0553 -15.4606 -7.3121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1112.6964679 2.47E-9 8.223E-6 4.1957993,-1.1492382,-3.0465611,2.3602574,-1.3267954,1.6654031 C01[X(C15H21N1O1S1)] 0.5507704 0.4747533 -0.7099493 -0.000040356 0.000000855 -0.000006177 0.000001697 0.000006105 -0.000010622 -0.000011060 -0.000017866 0.000008472 -0.000002081 0.000014177 -0.000018223 0.000004894 -0.000007996 -0.000005482 -0.000004443 -0.000004213 0.000014216 0.000002350 0.000001494 -0.000009292 0.000001747 0.000028826 0.000013480 0.000026624 0.000011152 0.000015118 0.000026109 0.000000416 0.000005193 -0.000014377 -0.000018997 -0.000004069 -0.000002525 -0.000003233 -0.000001461 0.000005120 -0.000009039 -0.000000403 0.000003614 0.000001020 0.000000420 0.000009189 -0.000003665 0.000008044 0.000003730 0.000005327 -0.000003582 -0.000003337 -0.000000991 -0.000006068 0.000000076 -0.000005014 0.000006767 -0.000000342 -0.000000692 0.000007543 0.000001576 -0.000004134 -0.000004908 -0.000003286 0.000005031 0.000004352 0.000001266 -0.000003267 0.000001962 0.000001922 -0.000002594 -0.000002944 0.000003714 0.000000908 -0.000002338 -0.000005060 0.000000170 -0.000000644 -0.000001855 0.000002278 0.000001301 -0.000004041 -0.000000865 -0.000011770 -0.000006255 -0.000009459 0.000003662 0.000002165 0.000003677 -0.000000045 0.000004110 0.000000142 -0.000000068 -0.000000773 -0.000003505 -0.000000124 -0.000005908 0.000003189 0.000004665 0.000002727 0.000000751 0.000002541 0.000003098 0.000002849 -0.000000752 0.000000769 0.000001649 -0.000003455 0.000001098 0.000003611 -0.000001459 -0.000001955 0.000000209 -0.000000623 -0.000000912 0.000000736 -0.000000731 0.000000968 0.000000956 -0.000002499 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-2.1743,-.1696;.2971,-.6336,1.9931;2.1631,-.7505,.6909;3.3367,1.6047,-.5263;2.6816,.4997,-1.3687;2.7635,1.6289,.8991;2.7514,-.8551,-.6511;2.8474,.2385,1.5411;-1.7604,-1.5334,-.034;.865,-1.0463,.9999;-1.7502,-.0173,-.238;-2.4979,-2.2383,-1.1901;-2.3777,-1.9899,1.2937;-2.1654,.8668,.761;-1.2958,.5281,-1.4486;-2.1369,2.2471,.5571;-1.2647,1.9028,-1.6556;-1.6874,2.7729,-.6499;4.4188,1.4249,-.4759;3.2019,2.5778,-1.0077;1.6276,.7418,-1.5426;3.1674,.4197,-2.3467;3.3013,2.3531,1.5193;1.7119,1.9347,.8758;2.2415,-1.6281,-1.2199;3.7944,-1.1689,-.528;3.8928,-.0761,1.6376;2.3888,.2232,2.5269;-3.5443,-1.9207,-1.1817;-2.4688,-3.3235,-1.0626;-2.0783,-1.9972,-2.167;-1.834,-1.5918,2.147;-2.3543,-3.0798,1.3504;-3.4236,-1.669,1.3458;-2.4937,.4898,1.719;-.9353,-.13,-2.23;-2.459,2.9096,1.3529;-.9059,2.2955,-2.6008;-1.6619,3.8455,-.8064; Gaussian 16 GINC-CIBELES09 ALCAMI Optimization dimepiperate CONF2 gas EM64L-G16RevC.01 111 C1[X(C15H21NOS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-2.1742,-.1696;.2971,-.6336,1.9931;2.1631,-.7505,.6909;3.3367,1.6047,-.5263;2.6816,.4997,-1.3687;2.7635,1.6289,.8991;2.7514,-.8551,-.6511;2.8474,.2385,1.5411;-1.7604,-1.5334,-.034;.865,-1.0463,.9999;-1.7502,-.0173,-.238;-2.4979,-2.2383,-1.1901;-2.3777,-1.9899,1.2937;-2.1654,.8668,.761;-1.2958,.5281,-1.4486;-2.1369,2.2471,.5571;-1.2647,1.9028,-1.6556;-1.6874,2.7729,-.6499;4.4188,1.4249,-.4759;3.2019,2.5778,-1.0077;1.6276,.7418,-1.5426;3.1674,.4197,-2.3467;3.3013,2.3531,1.5193;1.7119,1.9347,.8758;2.2415,-1.6281,-1.2199;3.7944,-1.1689,-.528;3.8928,-.0761,1.6376;2.3888,.2232,2.5269;-3.5443,-1.9207,-1.1817;-2.4688,-3.3234,-1.0626;-2.0783,-1.9972,-2.167;-1.834,-1.5918,2.147;-2.3543,-3.0798,1.3504;-3.4236,-1.669,1.3458;-2.4937,.4898,1.719;-.9353,-.13,-2.23;-2.459,2.9096,1.3529;-.9059,2.2955,-2.6008;-1.6619,3.8455,-.8064; Optimization dimepiperate CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 9 10 10 7 8 10 5 6 19 20 7 21 22 8 23 24 25 26 27 28 11 12 13 14 15 29 30 31 32 33 34 16 35 17 36 18 37 18 38 39 1.8944 1.8327 1.2162 1.4691 1.4728 1.3668 1.5362 1.5365 1.0981 1.094 1.5347 1.0954 1.0949 1.5338 1.0946 1.0954 1.0868 1.096 1.096 1.0873 1.5298 1.5418 1.5338 1.3972 1.4034 1.0936 1.093 1.0902 1.0873 1.0915 1.0952 1.3955 1.0805 1.3906 1.0833 1.3912 1.0844 1.3954 1.0846 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 7 7 8 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 1 1 1 11 11 12 1 1 2 9 9 14 9 9 9 29 29 30 9 9 9 32 32 33 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 13 12 13 13 2 3 3 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.3812 112.8989 124.8546 117.1358 111.1621 109.1216 110.243 109.1258 110.3804 106.6898 111.0507 109.777 110.682 108.2456 109.4516 107.5361 110.7074 110.6528 110.0481 109.6117 108.3276 107.406 110.2452 109.9319 107.3904 111.2102 110.3964 107.5574 109.9776 107.5333 108.5391 110.4425 111.6613 108.5715 108.6287 103.9173 109.811 110.8737 114.4012 108.6909 120.9276 115.3588 123.6857 121.991 120.157 117.8451 108.6141 110.7158 112.744 108.2363 108.1119 108.2928 111.6609 109.4833 109.7723 108.3078 109.4446 108.0917 121.0201 120.2269 118.7369 121.3226 119.5911 119.0643 120.4745 119.4022 120.1202 120.1587 119.6745 120.1662 119.1778 120.4441 120.3776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 10 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 12 12 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 9 9 15 15 9 9 14 14 11 11 35 35 11 11 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 2 3 5 25 26 5 25 26 6 27 28 6 27 28 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 51.0849 169.1784 -74.7057 33.4604 -148.389 -59.6784 177.3702 60.6377 94.1567 -28.7947 -145.5272 60.3109 -59.9931 -177.2665 -95.6973 143.9988 26.7253 22.2565 -159.6501 175.0984 -6.8082 -52.2723 67.3907 -174.055 68.1299 -172.2071 -53.6528 -175.009 -55.346 63.2082 52.8429 174.5753 -66.8793 -67.5569 54.1755 172.7209 175.5004 -62.7673 55.7781 54.7183 176.9188 -63.772 -65.8544 56.3462 175.6554 177.2164 -60.583 58.7262 -55.8434 62.685 -176.4004 -178.1856 -59.6572 61.2573 64.9062 -176.5654 -55.6508 -117.8035 61.2138 128.6061 -52.3765 5.2662 -175.7165 179.8996 61.1872 -60.3062 -63.568 177.7197 56.2263 62.9993 -55.713 -177.2065 61.7212 -58.2147 -176.7184 -60.7077 179.3564 60.8527 174.7849 54.8491 -63.6547 179.4479 0.9259 0.4089 -178.1131 -179.4127 -1.1337 -0.3553 177.9237 -0.2362 -179.5929 178.3073 -1.0493 0.1261 179.8417 -178.1618 1.5539 -0.0048 -179.7663 179.3473 -0.4142 0.0588 179.8205 -179.6554 0.1063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00204 0.00315 0.00470 0.00489 0.00599 0.00796 0.01266 0.01542 0.01697 0.01742 0.01755 0.01910 0.02272 0.02300 0.02393 0.02410 0.02582 0.02718 0.02868 0.03190 0.03828 0.03943 0.03977 0.03986 0.04205 0.04257 0.04484 0.04658 0.04733 0.04748 0.04819 0.05550 0.05738 0.06092 0.06378 0.06696 0.06982 0.07251 0.07653 0.07688 0.08204 0.08267 0.08329 0.09017 0.10259 0.11002 0.11557 0.11721 0.11861 0.12090 0.12216 0.12426 0.12822 0.13117 0.13625 0.13808 0.14802 0.15879 0.16107 0.17160 0.17551 0.18284 0.18994 0.19238 0.19423 0.20238 0.20534 0.23137 0.23750 0.25214 0.25352 0.25547 0.25996 0.27118 0.27461 0.28994 0.29976 0.30614 0.31653 0.32029 0.32527 0.32610 0.32663 0.32723 0.33006 0.33027 0.33155 0.33268 0.33363 0.33649 0.33753 0.33900 0.34533 0.34689 0.34927 0.34997 0.35337 0.35465 0.35635 0.36237 0.37425 0.41142 0.41662 0.42432 0.46392 0.46518 0.48227 0.50382 0.52727 0.79722 Angle between quadratic step and forces= 69.19 degrees. 1 2 0.00043059 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.57989 3.46339 2.29829 2.77612 2.78322 2.58285 2.90303 2.90357 2.07519 2.06734 2.90017 2.07003 2.06910 2.89850 2.06858 2.06997 2.05371 2.07122 2.07110 2.05473 2.89083 2.91362 2.89838 2.64038 2.65196 2.06661 2.06547 2.06017 2.05473 2.06272 2.06964 2.63721 2.04190 2.62778 2.04716 2.62899 2.04923 2.63690 2.04968 2.04893 1.75198 1.97046 2.17912 2.04440 1.94015 1.90453 1.92410 1.90460 1.92650 1.86209 1.93820 1.91597 1.93177 1.88924 1.91029 1.87686 1.93221 1.93126 1.92070 1.91308 1.89067 1.87459 1.92414 1.91867 1.87432 1.94098 1.92678 1.87723 1.91947 1.87681 1.89436 1.92758 1.94886 1.89493 1.89593 1.81370 1.91656 1.93511 1.99668 1.89701 2.11059 2.01339 2.15872 2.12914 2.09713 2.05678 1.89567 1.93236 1.96775 1.88908 1.88691 1.89007 1.94885 1.91084 1.91589 1.89033 1.91017 1.88656 2.11220 2.09835 2.07235 2.11748 2.08726 2.07806 2.10268 2.08396 2.09649 2.09716 2.08871 2.09730 2.08005 2.10215 2.10099 0.89160 2.95272 -1.30386 0.58399 -2.58988 -1.04158 3.09569 1.05833 1.64334 -0.50256 -2.53993 1.05262 -1.04708 -3.09388 -1.67023 2.51325 0.46644 0.38845 -2.78642 3.05604 -0.11882 -0.91232 1.17619 -3.03783 1.18909 -3.00558 -0.93642 -3.05448 -0.96597 1.10319 0.92228 3.04691 -1.16726 -1.17909 0.94554 3.01455 3.06306 -1.09550 0.97351 0.95501 3.08782 -1.11303 -1.14938 0.98343 3.06576 3.09301 -1.05737 1.02497 -0.97465 1.09406 -3.07877 -3.10993 -1.04122 1.06914 1.13283 -3.08165 -0.97129 -2.05606 1.06838 2.24460 -0.91414 0.09191 -3.06683 3.13984 1.06792 -1.05254 -1.10947 3.10179 0.98133 1.09954 -0.97238 -3.09284 1.07724 -1.01604 -3.08432 -1.05955 3.13036 1.06208 3.05057 0.95730 -1.11098 3.13196 0.01616 0.00714 -3.10866 -3.13134 -0.01979 -0.00620 3.10535 -0.00412 -3.13449 3.11205 -0.01831 0.00220 3.13883 -3.10951 0.02712 -0.00008 -3.13751 3.13020 -0.00723 0.00103 3.13846 -3.13558 0.00185 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 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 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00005 -0.00001 0.00003 0.00007 -0.00004 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00006 -0.00009 -0.00002 0.00005 -0.00002 -0.00010 0.00008 0.00002 0.00007 -0.00010 0.00001 0.00001 -0.00004 0.00004 -0.00007 -0.00003 0.00003 -0.00002 0.00007 0.00003 0.00003 -0.00004 0.00000 -0.00004 -0.00000 0.00005 0.00006 -0.00013 -0.00007 -0.00007 0.00013 0.00007 0.00009 -0.00004 0.00002 -0.00010 0.00003 -0.00001 -0.00006 0.00006 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00003 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00014 -0.00016 -0.00015 -0.00013 0.00022 0.00028 0.00024 -0.00012 -0.00006 -0.00010 -0.00004 0.00009 0.00011 0.00026 0.00039 0.00042 0.00059 0.00061 0.00027 0.00029 -0.00001 -0.00001 -0.00002 -0.00013 -0.00013 -0.00013 -0.00008 -0.00008 -0.00009 0.00009 -0.00001 0.00003 0.00011 0.00002 0.00005 0.00010 0.00000 0.00004 -0.00014 -0.00020 -0.00016 -0.00007 -0.00013 -0.00009 -0.00010 -0.00016 -0.00012 -0.00010 -0.00026 -0.00014 0.00000 -0.00016 -0.00003 -0.00006 -0.00023 -0.00010 -0.00057 -0.00062 -0.00052 -0.00058 -0.00045 -0.00050 0.00011 0.00004 0.00008 0.00015 0.00008 0.00012 0.00011 0.00004 0.00007 0.00049 0.00045 0.00044 0.00034 0.00030 0.00028 0.00046 0.00042 0.00040 -0.00004 -0.00007 0.00002 -0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00009 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00005 0.00004 -0.00007 -0.00005 -0.00002 -0.00000 -0.00026 0.00005 -0.00001 0.00003 0.00007 -0.00004 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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-0.97234 -3.09276 1.07773 -1.01558 -3.08388 -1.05921 3.13066 1.06236 3.05103 0.95771 -1.11058 3.13192 0.01609 0.00715 -3.10868 -3.13135 -0.01974 -0.00626 3.10534 -0.00412 -3.13451 3.11209 -0.01831 0.00229 3.13887 -3.10947 0.02711 -0.00006 -3.13751 3.13025 -0.00719 0.00096 3.13841 -3.13560 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001816 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.842888e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 548 A 530 A 530 830 548 71 71 1549.6173960719 39 39 39 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 -0.0467488394 0.000000 2.670075 0.000000 2.715279 2.278417 0.000000 5.042534 4.538301 2.899263 0.000000 3.960712 4.274583 2.464505 1.536217 0.000000 4.811325 3.521199 2.462804 1.536505 2.534770 0.000000 3.073815 3.614502 1.469058 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0.000000 4.524756 4.710119 4.929009 4.747247 4.198129 4.777786 4.974354 5.467892 3.831787 4.503760 2.435574 4.345844 5.009038 2.779285 1.390562 2.403197 0.000000 5.254547 4.746356 5.388682 5.159559 4.977209 4.849564 5.732867 5.638101 4.350716 4.880812 2.821154 5.104972 5.190240 2.419147 2.414629 1.391201 1.395386 0.000000 5.694103 5.227040 3.343973 1.098142 2.161273 2.161580 2.830122 2.818756 6.865122 4.573269 6.339808 7.859438 7.809346 6.722637 5.865751 6.687387 5.824251 6.255641 0.000000 5.781637 5.268369 3.878375 1.093991 2.172502 2.174496 3.480690 3.477721 6.517266 4.756654 5.643608 7.464346 7.569220 5.904593 4.962358 5.573277 4.563518 4.906260 1.758626 0.000000 3.603005 4.020290 2.738978 2.167640 1.095410 2.835363 2.146610 3.354189 4.350904 3.200453 3.699604 5.101435 5.616845 4.439469 2.932627 4.565764 3.118598 3.988882 3.065244 2.477060 0.000000 4.625224 5.308680 3.406632 2.178747 1.094920 3.487239 2.161791 3.905197 5.783303 4.318605 5.368445 6.363881 7.057455 6.188468 4.553944 6.317268 4.724465 5.655599 2.465050 2.540008 1.766788 0.000000 5.842504 4.262624 3.407882 2.178425 3.487075 1.094644 3.912221 2.162854 6.568004 4.214387 5.850188 7.877350 7.152916 5.715731 5.768212 5.523767 5.579494 5.456106 2.467974 2.538886 3.843546 4.324550 0.000000 4.565995 3.137814 2.729049 2.171324 2.835073 1.095383 3.345924 2.146881 4.991208 3.101393 4.127565 6.277264 5.683484 4.023318 4.053067 3.874618 3.907518 3.819094 3.068302 2.486243 2.697924 3.846874 1.765073 0.000000 2.519784 3.885012 2.104218 3.483063 2.177898 3.920612 1.086775 3.387438 4.175008 2.676040 4.414999 4.778651 5.271309 5.437824 4.148947 6.111138 4.995027 5.927051 3.823004 4.319397 2.469277 2.514054 4.947343 4.167262 0.000000 3.925139 4.344339 2.078926 2.811133 2.174651 3.305648 1.096044 2.675582 5.588604 3.306211 5.670286 6.416777 6.487493 6.428452 5.443968 6.930156 6.024994 6.752945 2.668450 3.823472 3.061882 2.494889 4.103483 3.992443 1.760977 0.000000 4.763300 3.655985 2.083972 2.795867 3.291878 2.174406 2.673530 1.095981 6.072645 3.242795 5.946830 7.315211 6.565109 6.193549 6.067214 6.551558 6.431223 6.669953 2.645131 3.810278 3.989223 4.080048 2.502950 3.062695 3.647047 2.427679 0.000000 4.317835 2.322541 2.090406 3.482630 3.916361 2.183132 3.375494 1.087318 5.182661 2.503055 4.983343 6.614746 5.398012 4.926829 5.428939 5.334647 5.801859 5.762645 3.818606 4.324159 4.172396 4.939309 2.526690 2.472504 4.181833 3.639491 1.772711 0.000000 3.711180 5.147123 6.119710 7.759272 6.682496 7.531149 6.407328 7.275323 2.156288 4.996612 2.780692 1.093601 2.737436 3.666819 3.335213 4.730169 4.476644 5.075478 8.666214 8.110403 5.828144 7.202939 8.510201 6.835566 5.793377 7.406036 8.164699 7.317936 0.000000 2.880660 4.921700 5.581201 7.634040 6.421632 7.466708 5.789070 6.908639 2.182677 4.533632 3.482353 1.092998 2.709010 4.579942 4.044674 5.810732 5.395867 6.160057 8.386382 8.184468 5.791102 6.886777 8.496110 6.991692 5.008637 6.644988 7.635898 7.004280 1.771643 0.000000 2.900291 4.980764 5.264132 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8.625209 8.214104 6.298282 7.838266 7.837840 6.291294 6.219140 7.473949 7.493471 6.225699 2.542854 3.073891 3.775783 1.781737 1.770148 0.000000 4.119254 3.020894 4.927537 6.346408 6.026415 5.441262 5.910789 5.349949 2.775644 3.762590 2.154035 3.988133 2.518640 1.080527 3.386715 2.136606 3.859316 3.387313 7.312617 6.650860 5.261713 6.970122 6.090455 4.526047 5.961946 6.880392 6.412039 4.956046 3.915147 4.720047 4.632273 2.225179 3.591268 2.380066 0.000000 3.054686 4.427962 4.303103 4.915498 3.771051 5.154269 4.075657 5.354082 2.733540 3.809560 2.155090 2.822729 4.237442 3.384185 1.083312 3.855183 2.137950 3.389565 5.844815 5.093471 2.793029 4.141082 6.178366 4.573485 3.654695 5.132856 6.186449 5.813978 3.333466 3.729912 2.190085 4.701294 4.851128 4.620131 4.290297 0.000000 5.856172 4.534340 5.932798 6.230911 6.296155 5.396354 6.733370 5.943777 4.706559 5.179015 3.405939 5.741850 4.900523 2.146952 3.856582 1.084405 3.389861 2.150692 7.270056 6.142394 5.457436 7.179404 5.789595 4.309832 7.021773 7.699153 7.024353 5.665348 5.561778 6.684706 6.050651 4.613361 5.990224 4.679089 2.447492 4.939432 0.000000 5.171229 5.579505 5.434314 4.772822 4.196808 5.114456 5.206130 5.955999 4.688208 5.221932 3.412461 5.008051 5.974849 3.863867 2.145581 3.389740 1.084645 2.155146 5.798728 4.414912 3.154704 4.491637 5.888874 4.366874 5.216093 6.196040 6.827589 6.437567 5.172210 6.031755 4.471033 6.205987 6.826705 6.134501 4.943886 2.453940 4.292016 0.000000 6.281864 5.633571 6.164019 5.485000 5.511536 5.235058 6.449614 6.233395 5.434938 5.794566 3.905397 6.152921 6.242978 3.403334 3.398762 2.153981 2.157050 1.084245 6.553130 5.030338 4.582090 6.118078 5.680671 4.226525 6.735562 7.415691 7.225449 6.374931 6.077229 7.218744 6.013385 6.189974 7.286289 6.176167 4.281301 4.284758 2.484767 2.488732 0.000000 C15H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5742,-1.9182,-.5686;.1621,-.936,1.8026;1.8853,-1.2093,.3373;3.527,1.0154,-.5352;2.5906,.2732,-1.5008;3.0419,.8864,.917;2.3699,-1.1769,-1.0491;2.823,-.586,1.2868;-2.1409,-.9349,-.1591;.5697,-1.2616,.704;-1.7807,.55,-.0858;-3.0768,-1.215,-1.352;-2.7873,-1.4937,1.1146;-1.9281,1.2903,1.0899;-1.2659,1.2071,-1.214;-1.5824,2.6415,1.1371;-.9191,2.553,-1.171;-1.0768,3.2803,.0094;4.5368,.5914,-.6163;3.605,2.0692,-.8187;1.6172,.7746,-1.5319;2.9981,.2806,-2.517;3.7641,1.3349,1.6065;2.093,1.4183,1.0446;1.6656,-1.6884,-1.6998;3.3131,-1.7342,-1.0796;3.7672,-1.1395,1.2299;2.4196,-.6919,2.291;-4.0165,-.679,-1.1917;-3.3002,-2.2824,-1.4259;-2.6572,-.8865,-2.3031;-2.1261,-1.4035,1.973;-3.0205,-2.5504,.971;-3.7237,-.9634,1.3182;-2.2921,.8155,1.9897;-1.1081,.652,-2.1308;-1.7012,3.1894,2.0654;-.5211,3.0336,-2.0582;-.8048,4.3292,.0477; 0.5183976 0.3462994 0.2759928 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= 530 RedAO= T EigKep= 1.08D-06 NBF= 530 NBsUse= 530 1.00D-06 EigRej= -1.00D+00 NBFU= 530 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= 547 547 547 547 547 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1112.69646785883 -1112.69646786 1 1.108845435027e+03 -5.706781771703e+03 1.935669221584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414966319 LenY= 1414665467 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.83% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.03D+02 4.16D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 4.76D+01 7.74D-01. 117 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 4.47D-01 5.01D-02. 117 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.28D-03 4.09D-03. 117 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 2.54D-06 1.52D-04. 104 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 3.50D-09 4.43D-06. 21 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 4.47D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.27D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 713 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.181 12.060 205.930 -6.940 6.969 184.450 293.462 14.328 316.234 -20.144 20.507 322.887 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35271.200S 2024-09-20T18:12:06.000 -88.84367 -19.09627 -14.34762 -10.29221 -10.22773 -10.21104 -10.20404 -10.18692 -10.17669 -10.17552 -10.17514 -10.17452 -10.17428 -10.17391 -10.17278 -10.17164 -10.17099 -10.15688 -7.93048 -5.89410 -5.89059 -5.88446 -1.05191 -0.94829 -0.86837 -0.82544 -0.80569 -0.77031 -0.75023 -0.74246 -0.72674 -0.69385 -0.68006 -0.63853 -0.62172 -0.60562 -0.59821 -0.56086 -0.53987 -0.51945 -0.49415 -0.48238 -0.46593 -0.46072 -0.46016 -0.45325 -0.44767 -0.44253 -0.43089 -0.42614 -0.42457 -0.41316 -0.40159 -0.39903 -0.39104 -0.38029 -0.37779 -0.36952 -0.36318 -0.36071 -0.34979 -0.34496 -0.33731 -0.33485 -0.33153 -0.31978 -0.26881 -0.25655 -0.25469 -0.24725 -0.23215 -0.02807 -0.01413 -0.00606 0.00018 0.00722 0.01088 0.01491 0.02330 0.02730 0.03137 0.03197 0.03431 0.04028 0.04618 0.04963 0.05173 0.05828 0.06074 0.06210 0.06630 0.07209 0.07450 0.08338 0.08566 0.08725 0.09547 0.09745 0.09900 0.09921 0.10803 0.10999 0.11695 0.11857 0.12262 0.12646 0.12785 0.13174 0.13569 0.14126 0.14451 0.14653 0.15232 0.15663 0.15810 0.16032 0.16191 0.16434 0.16619 0.17179 0.17423 0.17681 0.18055 0.18157 0.18426 0.18649 0.18777 0.19015 0.19587 0.19854 0.20176 0.20646 0.20738 0.20824 0.21151 0.21329 0.21834 0.21889 0.22461 0.22681 0.22984 0.23330 0.23843 0.23996 0.24299 0.24558 0.25283 0.25323 0.25526 0.25741 0.26145 0.26171 0.26547 0.27392 0.27741 0.28301 0.28498 0.28825 0.29059 0.29807 0.30055 0.30133 0.30697 0.31100 0.31455 0.32048 0.32396 0.32946 0.33109 0.33830 0.34230 0.34810 0.35383 0.35630 0.36295 0.37042 0.37671 0.38095 0.38636 0.38901 0.39580 0.40341 0.40887 0.41718 0.42550 0.43476 0.43742 0.45213 0.45916 0.47340 0.47873 0.49208 0.50215 0.51263 0.52585 0.52864 0.53658 0.53810 0.54623 0.55242 0.55839 0.56258 0.57491 0.58166 0.58774 0.59306 0.59566 0.60034 0.60704 0.61420 0.62283 0.62733 0.63060 0.63297 0.64211 0.64326 0.65075 0.65399 0.65887 0.66484 0.67210 0.68039 0.68521 0.69211 0.69403 0.70174 0.70378 0.70702 0.71011 0.71323 0.71410 0.72307 0.72617 0.73407 0.73918 0.74327 0.74742 0.75170 0.75958 0.76509 0.77344 0.78121 0.78285 0.79223 0.79808 0.80608 0.81401 0.82152 0.83173 0.83249 0.84983 0.85185 0.86209 0.87369 0.87650 0.88291 0.88507 0.89884 0.90931 0.92284 0.92846 0.93725 0.95552 0.96387 0.96605 0.97522 0.99216 1.00360 1.01763 1.02582 1.05190 1.05502 1.06530 1.07622 1.08551 1.08871 1.09665 1.10911 1.11305 1.12067 1.13249 1.14667 1.16301 1.18270 1.19594 1.20348 1.21572 1.22503 1.24414 1.25411 1.26856 1.28782 1.31016 1.31925 1.32962 1.35397 1.36431 1.39537 1.41648 1.42276 1.44560 1.46308 1.47713 1.48048 1.48743 1.50932 1.51277 1.52061 1.52363 1.53199 1.54257 1.54519 1.55108 1.56558 1.56679 1.57048 1.57988 1.58720 1.58974 1.59221 1.60238 1.60319 1.61290 1.61861 1.62111 1.62497 1.62926 1.64397 1.65039 1.65254 1.67505 1.67541 1.69085 1.70056 1.71046 1.71268 1.72423 1.73388 1.74129 1.74953 1.75522 1.77097 1.77575 1.77667 1.78556 1.79533 1.79974 1.80376 1.80595 1.81677 1.82496 1.82949 1.83542 1.84881 1.85071 1.85652 1.86827 1.87266 1.89644 1.91111 1.92355 1.94582 1.95093 1.96032 1.96606 1.96865 1.97280 1.98646 1.99350 2.00734 2.01471 2.03979 2.04655 2.05061 2.07484 2.08746 2.09523 2.10592 2.13119 2.14614 2.16994 2.18248 2.18475 2.18595 2.20640 2.21608 2.23177 2.25621 2.26094 2.26425 2.30673 2.32254 2.32968 2.33436 2.33716 2.36716 2.40974 2.41489 2.42012 2.42557 2.43599 2.44133 2.46294 2.47972 2.48693 2.50184 2.51778 2.52543 2.53066 2.53589 2.54452 2.56287 2.57334 2.57655 2.57807 2.60450 2.63875 2.64163 2.65363 2.65655 2.67467 2.68601 2.69488 2.70480 2.70968 2.71454 2.72088 2.73300 2.73771 2.75338 2.76050 2.76761 2.78259 2.78972 2.79419 2.80658 2.81214 2.82325 2.82528 2.83595 2.85196 2.85880 2.86706 2.87359 2.88421 2.88921 2.89977 2.92046 2.92919 2.94119 2.94921 2.95936 2.96527 2.98028 3.00250 3.01283 3.02985 3.05728 3.06804 3.09176 3.11637 3.14573 3.17655 3.19747 3.21085 3.22759 3.26083 3.32089 3.37375 3.39304 3.39999 3.40872 3.48321 3.49418 3.52258 3.56171 3.58994 3.61033 3.64204 3.75308 3.77917 3.79143 3.79306 3.80647 3.82665 3.83253 3.84352 3.84407 3.85747 3.87379 3.97860 4.00360 4.04392 4.07880 4.12304 4.15738 4.16604 4.17776 4.22673 4.28577 4.33405 4.38564 4.84347 4.85409 4.92000 5.15982 5.29563 5.79470 8.05101 17.42301 17.55232 17.58918 23.63514 23.78086 23.81326 23.88235 23.91486 23.92616 23.94473 23.96147 23.96623 23.98071 23.99199 24.00329 24.08390 24.10705 24.20020 35.55197 50.02062 189.24554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.014370 -0.250741 0.193585 -0.450013 -0.194405 -0.143239 -0.275031 -0.293485 0.604029 -0.330615 0.806338 -0.463209 -0.695718 -0.254005 -0.612166 -0.361137 -0.256801 -0.173448 0.142959 0.146139 0.175580 0.143634 0.146115 0.172083 0.171266 0.149979 0.146696 0.189219 0.152767 0.156956 0.150416 0.186299 0.154315 0.138057 0.125718 0.125649 0.122151 0.118569 0.121126 -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 S O N C C C C C C C C C C C C C C C 0.014370 -0.250741 0.193585 -0.160915 0.124809 0.174959 0.046214 0.042430 0.604029 -0.330615 0.806338 -0.003070 -0.217047 -0.128287 -0.486518 -0.238986 -0.138233 -0.052322 0.00000 6.14502920e-01 4.69504914e-01 -6.59332067e-01 2.12181462e+02 1.20602472e+01 2.05929908e+02 -6.93989752e+00 6.96852766e+00 1.84450442e+02 -4.0422 0.0006 0.0017 0.0023 4.2248 5.9216 14.5240 31.4513 48.9434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5048 31.4502 48.9357 59.4918 89.6468 103.7131 142.8026 182.5285 223.8978 245.1030 259.0430 267.1158 280.4379 290.1297 340.5909 358.4248 376.9135 397.8610 412.8576 416.3261 436.1256 452.0803 479.7107 487.4119 512.6933 557.6514 567.6761 626.1634 635.6056 671.8267 680.4582 707.7245 751.0326 781.1701 816.9616 825.6269 851.2427 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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 -1112.6964679 3.603E-9 8.222E-6 0.3351159 0.3525286 -1112.3439392 -1112.342995 -1112.4077934 4.195798,-1.1492385,-3.0465595,2.3602576,-1.3267944,1.6654023 C01 [X(C15H21N1O1S1)] 0.5507705 0.4747534 -0.7099497 -0.5090203 -0.0610121 -0.1439341 -0.271047 -0.4123107 -0.155306 -0.2703394 -0.0697864 -0.2723345 -0.8979949 -0.0610621 0.2366845 -0.1212567 -0.4869621 -0.3118735 0.3013909 -0.1806753 -1.0284097 -1.464773 -0.3505888 0.1688036 -0.3230937 -0.5102615 -0.0596727 -0.0405444 -0.0419484 -0.4897989 0.2021467 -0.0007008 0.0034534 -0.0141346 0.0787948 -0.0226924 0.0173699 -0.0223609 0.0412069 0.0806887 0.0247794 -0.0471831 0.0291632 0.0298692 0.0390685 0.0126704 0.0252612 0.0843995 0.0528044 0.0441807 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H21NOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-2.1742,-.1696;.2971,-.6336,1.9931;2.1631,-.7505,.6909;3.3367,1.6047,-.5263;2.6816,.4997,-1.3687;2.7635,1.6289,.8991;2.7514,-.8551,-.6511;2.8474,.2385,1.5411;-1.7604,-1.5334,-.034;.865,-1.0463,.9999;-1.7502,-.0173,-.238;-2.4979,-2.2383,-1.1901;-2.3777,-1.9899,1.2937;-2.1654,.8668,.761;-1.2958,.5281,-1.4486;-2.1369,2.2471,.5571;-1.2647,1.9028,-1.6556;-1.6874,2.7729,-.6499;4.4188,1.4249,-.4759;3.2019,2.5778,-1.0077;1.6276,.7418,-1.5426;3.1674,.4197,-2.3467;3.3013,2.3531,1.5193;1.7119,1.9347,.8758;2.2415,-1.6281,-1.2199;3.7944,-1.1689,-.528;3.8928,-.0761,1.6376;2.3888,.2232,2.5269;-3.5443,-1.9207,-1.1817;-2.4688,-3.3234,-1.0626;-2.0783,-1.9972,-2.167;-1.834,-1.5918,2.147;-2.3543,-3.0798,1.3504;-3.4236,-1.669,1.3458;-2.4937,.4898,1.719;-.9353,-.13,-2.23;-2.459,2.9096,1.3529;-.9059,2.2955,-2.6008;-1.6619,3.8455,-.8064; 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 dimepiperate CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 548 A 530 A 530 830 548 71 71 1549.6173960719 39 39 39 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 -0.0467488394 0.000000 2.670075 0.000000 2.715279 2.278417 0.000000 5.042534 4.538301 2.899263 0.000000 3.960712 4.274583 2.464505 1.536217 0.000000 4.811325 3.521199 2.462804 1.536505 2.534770 0.000000 3.073815 3.614502 1.469058 2.531596 1.534705 2.928137 0.000000 4.093694 2.732908 1.472817 2.525888 2.926247 1.533821 2.451756 0.000000 1.894397 3.025287 4.065996 6.005857 5.064234 5.597924 4.604088 5.181959 0.000000 1.832745 1.216202 1.366785 3.932724 3.361644 3.281961 2.514206 2.423546 2.863381 0.000000 2.789326 3.090170 4.088270 5.346968 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5.888874 4.366874 5.216093 6.196040 6.827589 6.437567 5.172210 6.031755 4.471033 6.205987 6.826705 6.134501 4.943886 2.453940 4.292016 0.000000 6.281864 5.633571 6.164019 5.485000 5.511536 5.235058 6.449614 6.233395 5.434938 5.794566 3.905397 6.152921 6.242978 3.403334 3.398762 2.153981 2.157050 1.084245 6.553130 5.030338 4.582090 6.118078 5.680671 4.226525 6.735562 7.415691 7.225449 6.374931 6.077229 7.218744 6.013385 6.189974 7.286289 6.176167 4.281301 4.284758 2.484767 2.488732 0.000000 C15H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5742,-1.9182,-.5686;.1621,-.936,1.8026;1.8853,-1.2093,.3373;3.527,1.0154,-.5352;2.5906,.2732,-1.5008;3.0419,.8864,.917;2.3699,-1.1769,-1.0491;2.823,-.586,1.2868;-2.1409,-.9349,-.1591;.5697,-1.2616,.704;-1.7807,.55,-.0858;-3.0768,-1.215,-1.352;-2.7873,-1.4937,1.1146;-1.9281,1.2903,1.0899;-1.2659,1.2071,-1.214;-1.5824,2.6415,1.1371;-.9191,2.553,-1.171;-1.0768,3.2803,.0094;4.5368,.5914,-.6163;3.605,2.0692,-.8187;1.6172,.7746,-1.5319;2.9981,.2806,-2.517;3.7641,1.3349,1.6065;2.093,1.4183,1.0446;1.6656,-1.6884,-1.6998;3.3131,-1.7342,-1.0796;3.7672,-1.1395,1.2299;2.4196,-.6919,2.291;-4.0165,-.679,-1.1917;-3.3002,-2.2824,-1.4259;-2.6572,-.8865,-2.3031;-2.1261,-1.4035,1.973;-3.0205,-2.5504,.971;-3.7237,-.9634,1.3182;-2.2921,.8155,1.9897;-1.1081,.652,-2.1308;-1.7012,3.1894,2.0654;-.5211,3.0336,-2.0582;-.8048,4.3292,.0477; 0.5183976 0.3462994 0.2759928 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= 530 RedAO= T EigKep= 1.08D-06 NBF= 530 NBsUse= 530 1.00D-06 EigRej= -1.00D+00 NBFU= 530 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= 547 547 547 547 547 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1112.69646785892 -1112.69646786 1 1.108845435060e+03 -5.706781771619e+03 1.935669221468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414966319 LenY= 1414665467 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. PT249.800S 2024-09-20T18:12:38.000 -88.84367 -19.09627 -14.34762 -10.29221 -10.22773 -10.21104 -10.20404 -10.18692 -10.17669 -10.17552 -10.17514 -10.17452 -10.17428 -10.17391 -10.17278 -10.17164 -10.17099 -10.15688 -7.93048 -5.89410 -5.89059 -5.88446 -1.05191 -0.94829 -0.86837 -0.82544 -0.80569 -0.77031 -0.75023 -0.74246 -0.72674 -0.69385 -0.68006 -0.63853 -0.62172 -0.60562 -0.59821 -0.56086 -0.53987 -0.51945 -0.49415 -0.48238 -0.46593 -0.46072 -0.46016 -0.45325 -0.44767 -0.44253 -0.43089 -0.42614 -0.42457 -0.41316 -0.40159 -0.39903 -0.39104 -0.38029 -0.37779 -0.36952 -0.36318 -0.36071 -0.34979 -0.34496 -0.33731 -0.33485 -0.33153 -0.31978 -0.26881 -0.25655 -0.25469 -0.24725 -0.23215 -0.02807 -0.01413 -0.00606 0.00018 0.00722 0.01088 0.01491 0.02330 0.02730 0.03137 0.03197 0.03431 0.04028 0.04618 0.04963 0.05173 0.05828 0.06074 0.06210 0.06630 0.07209 0.07450 0.08338 0.08566 0.08725 0.09547 0.09745 0.09900 0.09921 0.10803 0.10999 0.11695 0.11857 0.12262 0.12646 0.12785 0.13174 0.13569 0.14126 0.14451 0.14653 0.15232 0.15663 0.15810 0.16032 0.16191 0.16434 0.16619 0.17179 0.17423 0.17681 0.18055 0.18157 0.18426 0.18649 0.18777 0.19015 0.19587 0.19854 0.20176 0.20646 0.20738 0.20824 0.21151 0.21329 0.21834 0.21889 0.22461 0.22681 0.22984 0.23330 0.23843 0.23996 0.24299 0.24558 0.25283 0.25323 0.25526 0.25741 0.26145 0.26171 0.26547 0.27392 0.27741 0.28301 0.28498 0.28825 0.29059 0.29807 0.30055 0.30133 0.30697 0.31100 0.31455 0.32048 0.32396 0.32946 0.33109 0.33830 0.34230 0.34810 0.35383 0.35630 0.36295 0.37042 0.37671 0.38095 0.38636 0.38901 0.39580 0.40341 0.40887 0.41718 0.42550 0.43476 0.43742 0.45213 0.45916 0.47340 0.47873 0.49208 0.50215 0.51263 0.52585 0.52864 0.53658 0.53810 0.54623 0.55242 0.55839 0.56258 0.57491 0.58166 0.58774 0.59306 0.59566 0.60034 0.60704 0.61420 0.62283 0.62733 0.63060 0.63297 0.64211 0.64326 0.65075 0.65399 0.65887 0.66484 0.67210 0.68039 0.68521 0.69211 0.69403 0.70174 0.70378 0.70702 0.71011 0.71323 0.71410 0.72307 0.72617 0.73407 0.73918 0.74327 0.74742 0.75170 0.75958 0.76509 0.77344 0.78121 0.78285 0.79223 0.79808 0.80608 0.81401 0.82152 0.83173 0.83249 0.84983 0.85185 0.86209 0.87369 0.87650 0.88291 0.88507 0.89884 0.90931 0.92284 0.92846 0.93725 0.95552 0.96387 0.96605 0.97522 0.99216 1.00360 1.01763 1.02582 1.05190 1.05502 1.06530 1.07622 1.08551 1.08871 1.09665 1.10911 1.11305 1.12067 1.13249 1.14667 1.16301 1.18270 1.19594 1.20348 1.21572 1.22503 1.24414 1.25411 1.26856 1.28782 1.31016 1.31925 1.32962 1.35397 1.36431 1.39537 1.41648 1.42276 1.44560 1.46308 1.47713 1.48048 1.48743 1.50932 1.51277 1.52061 1.52363 1.53199 1.54257 1.54519 1.55108 1.56558 1.56679 1.57048 1.57988 1.58720 1.58974 1.59221 1.60238 1.60319 1.61290 1.61861 1.62111 1.62497 1.62926 1.64397 1.65039 1.65254 1.67505 1.67541 1.69085 1.70056 1.71046 1.71268 1.72423 1.73388 1.74129 1.74953 1.75522 1.77097 1.77575 1.77667 1.78556 1.79533 1.79974 1.80376 1.80595 1.81677 1.82496 1.82949 1.83542 1.84881 1.85071 1.85652 1.86827 1.87266 1.89644 1.91111 1.92355 1.94582 1.95093 1.96032 1.96606 1.96865 1.97280 1.98646 1.99350 2.00734 2.01471 2.03979 2.04655 2.05061 2.07484 2.08746 2.09523 2.10592 2.13119 2.14614 2.16994 2.18248 2.18475 2.18595 2.20640 2.21608 2.23177 2.25621 2.26094 2.26425 2.30673 2.32254 2.32968 2.33436 2.33716 2.36716 2.40974 2.41489 2.42012 2.42557 2.43599 2.44133 2.46294 2.47972 2.48693 2.50184 2.51778 2.52543 2.53066 2.53589 2.54452 2.56287 2.57334 2.57655 2.57807 2.60450 2.63875 2.64163 2.65363 2.65655 2.67467 2.68601 2.69488 2.70480 2.70968 2.71454 2.72088 2.73300 2.73771 2.75338 2.76050 2.76761 2.78259 2.78972 2.79419 2.80658 2.81214 2.82325 2.82528 2.83595 2.85196 2.85880 2.86706 2.87359 2.88421 2.88921 2.89977 2.92046 2.92919 2.94119 2.94921 2.95936 2.96527 2.98028 3.00250 3.01283 3.02985 3.05728 3.06804 3.09176 3.11637 3.14573 3.17655 3.19747 3.21085 3.22759 3.26083 3.32089 3.37375 3.39304 3.39999 3.40872 3.48321 3.49418 3.52258 3.56171 3.58994 3.61033 3.64204 3.75308 3.77917 3.79143 3.79306 3.80647 3.82665 3.83253 3.84352 3.84407 3.85747 3.87379 3.97860 4.00360 4.04392 4.07880 4.12304 4.15738 4.16604 4.17776 4.22673 4.28577 4.33405 4.38564 4.84347 4.85409 4.92000 5.15982 5.29563 5.79470 8.05101 17.42301 17.55232 17.58918 23.63514 23.78086 23.81326 23.88235 23.91486 23.92616 23.94473 23.96147 23.96623 23.98071 23.99199 24.00329 24.08390 24.10705 24.20020 35.55197 50.02062 189.24554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.014370 -0.250741 0.193585 -0.450013 -0.194405 -0.143239 -0.275031 -0.293485 0.604029 -0.330616 0.806338 -0.463209 -0.695718 -0.254005 -0.612167 -0.361137 -0.256802 -0.173448 0.142959 0.146139 0.175580 0.143634 0.146115 0.172083 0.171266 0.149979 0.146696 0.189219 0.152767 0.156956 0.150416 0.186299 0.154315 0.138057 0.125718 0.125649 0.122151 0.118569 0.121126 -0.00000 1.5619 1.1934 -1.6759 2.5831 -108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090 6.5698 -3.6406 -2.9292 1.5845 -1.4069 2.6090 29.6570 15.7842 -2.2754 8.2898 -24.0437 8.8698 3.5389 6.3392 3.4063 -4.0029 -3377.5496 -1949.7282 -988.5938 29.4486 9.5831 16.9873 5.3619 -7.7963 8.7234 -923.5339 -716.7581 -488.0568 17.0553 -15.4606 -7.3121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction dimepiperate CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1112.6964679 RMSD=3.974e-09 Dipole=0.5507702,0.4747534,-0.709949 Quadrupole=4.1958005,-1.1492382,-3.0465623,2.3602571,-1.3267964,1.6654041 PG=C01 [X(C15H21N1O1S1)] 0 0.0171433701 -2.17425036 -0.1696161994 0 0.2971263239 -0.6336042973 1.9930946673 0 2.1630875822 -0.7504600594 0.6908978859 0 3.3366680679 1.6047311802 -0.5262737368 0 2.6816334928 0.4996709611 -1.3687305042 0 2.7634793393 1.6289478317 0.8991090338 0 2.7514459632 -0.8551278417 -0.6511194553 0 2.8474127963 0.2384854361 1.5411182238 0 -1.7604038138 -1.5334030875 -0.0340449815 0 0.864968943 -1.0462653937 0.9999112235 0 -1.7501660129 -0.017337053 -0.2380394726 0 -2.4979216776 -2.2383005325 -1.1900712383 0 -2.3777188702 -1.9899344516 1.2937027287 0 -2.1654336495 0.8668118819 0.7609990471 0 -1.2957676033 0.5280816307 -1.4485956901 0 -2.1369464116 2.2470938336 0.5571169611 0 -1.2646601809 1.9028036317 -1.6555595969 0 -1.6873917305 2.7728858654 -0.6498973648 0 4.4188214138 1.4249480654 -0.4759016535 0 3.2019158663 2.5778223102 -1.0076798046 0 1.6275530646 0.7417716108 -1.5425855634 0 3.1674180958 0.4197182819 -2.3467236394 0 3.3013449088 2.3530550332 1.5192824093 0 1.711882898 1.9346705738 0.8758179643 0 2.2415156989 -1.6280981172 -1.2199490273 0 3.7943802418 -1.1688880426 -0.5280102072 0 3.8928263387 -0.0761245501 1.6375849485 0 2.3888085629 0.2232182204 2.5268711272 0 -3.5443430233 -1.9206591412 -1.1817253071 0 -2.4688413344 -3.3234502811 -1.0626012909 0 -2.0783189615 -1.9971516533 -2.1669542202 0 -1.8340262122 -1.5917683977 2.147002433 0 -2.3543209056 -3.0797527322 1.3504122946 0 -3.4235647371 -1.6690370737 1.3457643027 0 -2.4936685922 0.4898354806 1.7189600078 0 -0.9353487003 -0.1300360913 -2.2299693749 0 -2.4590410564 2.9095557895 1.3529390342 0 -0.9058522405 2.2955444761 -2.6007929409 0 -1.6619141564 3.8454747871 -0.80639275 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H21NOS)] 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 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-2.1742,-.1696;.2971,-.6336,1.9931;2.1631,-.7505,.6909;3.3367,1.6047,-.5263;2.6816,.4997,-1.3687;2.7635,1.6289,.8991;2.7514,-.8551,-.6511;2.8474,.2385,1.5411;-1.7604,-1.5334,-.034;.865,-1.0463,.9999;-1.7502,-.0173,-.238;-2.4979,-2.2383,-1.1901;-2.3777,-1.9899,1.2937;-2.1654,.8668,.761;-1.2958,.5281,-1.4486;-2.1369,2.2471,.5571;-1.2647,1.9028,-1.6556;-1.6874,2.7729,-.6499;4.4188,1.4249,-.4759;3.2019,2.5778,-1.0077;1.6276,.7418,-1.5426;3.1674,.4197,-2.3467;3.3013,2.3531,1.5193;1.7119,1.9347,.8758;2.2415,-1.6281,-1.2199;3.7944,-1.1689,-.528;3.8928,-.0761,1.6376;2.3888,.2232,2.5269;-3.5443,-1.9207,-1.1817;-2.4688,-3.3234,-1.0626;-2.0783,-1.9972,-2.167;-1.834,-1.5918,2.147;-2.3543,-3.0798,1.3504;-3.4236,-1.669,1.3458;-2.4937,.4898,1.719;-.9353,-.13,-2.23;-2.459,2.9096,1.3529;-.9059,2.2955,-2.6008;-1.6619,3.8455,-.8064; 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 dimepiperate CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 548 A 530 A 530 830 548 71 71 1549.6173960719 39 39 39 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 -0.0467488394 0.000000 2.670075 0.000000 2.715279 2.278417 0.000000 5.042534 4.538301 2.899263 0.000000 3.960712 4.274583 2.464505 1.536217 0.000000 4.811325 3.521199 2.462804 1.536505 2.534770 0.000000 3.073815 3.614502 1.469058 2.531596 1.534705 2.928137 0.000000 4.093694 2.732908 1.472817 2.525888 2.926247 1.533821 2.451756 0.000000 1.894397 3.025287 4.065996 6.005857 5.064234 5.597924 4.604088 5.181959 0.000000 1.832745 1.216202 1.366785 3.932724 3.361644 3.281961 2.514206 2.423546 2.863381 0.000000 2.789326 3.090170 4.088270 5.346968 4.602891 4.937242 4.597504 4.936454 1.529763 3.070854 0.000000 2.714955 4.529888 5.241824 7.017974 5.861416 6.855846 5.455227 6.493571 1.541820 4.186407 2.529463 0.000000 2.812586 3.079542 4.745376 6.992006 6.235682 6.299518 5.601647 5.685866 1.533758 3.389963 2.575111 2.499053 0.000000 3.857168 3.135843 4.621318 5.698659 5.307033 4.989400 5.397672 5.111948 2.560698 3.591696 1.397227 3.682248 2.913733 0.000000 3.265290 3.966366 4.263306 4.844514 3.978304 4.816753 4.350767 5.117441 2.542943 3.625264 1.403355 3.027355 3.877012 2.398618 0.000000 4.971572 4.035488 5.243426 5.616656 5.475499 4.951084 5.914389 5.463204 3.844921 4.478144 2.430950 4.827187 4.307312 1.395549 2.772268 0.000000 4.524756 4.710119 4.929009 4.747247 4.198129 4.777786 4.974354 5.467892 3.831787 4.503760 2.435574 4.345844 5.009038 2.779285 1.390562 2.403197 0.000000 5.254547 4.746356 5.388682 5.159559 4.977209 4.849564 5.732867 5.638101 4.350716 4.880812 2.821154 5.104972 5.190240 2.419147 2.414629 1.391201 1.395386 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0.5183976 0.3462994 0.2759928 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= 530 RedAO= T EigKep= 1.08D-06 NBF= 530 NBsUse= 530 1.00D-06 EigRej= -1.00D+00 NBFU= 530 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= 547 547 547 547 547 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1112.69646785892 -1112.69646786 1 1.108845435060e+03 -5.706781771619e+03 1.935669221468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414966319 LenY= 1414665467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6774 265.07 0.0130 0.000 69 72 0.11040 70 72 0.13612 71 72 0.65177 71 75 -0.12595 -1112.52457785 2 Singlet-A 5.0501 245.51 0.0045 0.000 68 72 0.29293 69 73 -0.19019 70 72 0.35984 71 73 0.47529 3 Singlet-A 5.1809 239.31 0.0268 0.000 68 72 -0.28891 70 72 0.43436 70 74 -0.11578 70 75 -0.14319 71 72 -0.18132 71 73 -0.20771 71 74 -0.11701 71 75 -0.13178 4 Singlet-A 5.3832 230.32 0.0399 0.000 68 72 -0.17244 69 72 0.11914 70 72 0.27064 71 74 0.46038 71 75 0.31258 71 76 0.13835 5 Singlet-A 5.4517 227.42 0.0129 0.000 67 72 -0.11945 68 72 -0.23579 69 72 0.33681 69 73 0.26998 70 72 -0.18132 71 73 0.38850 6 Singlet-A 5.5306 224.18 0.0117 0.000 67 72 -0.24082 68 72 0.23100 68 75 0.10403 69 72 0.28930 69 73 -0.28056 70 72 -0.14993 70 73 -0.20525 71 73 -0.14016 71 74 0.13846 71 75 0.16272 7 Singlet-A 5.5606 222.97 0.0044 0.000 71 74 -0.45375 71 75 0.47071 8 Singlet-A 5.6404 219.81 0.0520 0.000 67 72 0.14103 68 72 0.16793 69 72 0.38838 70 73 0.44216 71 73 -0.15507 71 75 -0.14659 9 Singlet-A 5.7591 215.28 0.0195 0.000 67 72 0.52359 68 72 0.14030 68 73 0.20265 69 73 0.10159 70 73 -0.25122 70 74 -0.13614 71 75 0.11780 10 Singlet-A 5.7996 213.78 0.0289 0.000 68 73 -0.20709 68 74 0.14586 68 75 0.11101 69 72 -0.19299 70 73 0.33787 70 74 -0.31854 70 75 -0.17335 71 75 0.18217 71 76 -0.15217 PT14592.700S 2024-09-20T18:43:28.000 -88.84367 -19.09627 -14.34762 -10.29221 -10.22773 -10.21104 -10.20404 -10.18692 -10.17669 -10.17552 -10.17514 -10.17452 -10.17428 -10.17391 -10.17278 -10.17164 -10.17099 -10.15688 -7.93048 -5.89410 -5.89059 -5.88446 -1.05191 -0.94829 -0.86837 -0.82544 -0.80569 -0.77031 -0.75023 -0.74246 -0.72674 -0.69385 -0.68006 -0.63853 -0.62172 -0.60562 -0.59821 -0.56086 -0.53987 -0.51945 -0.49415 -0.48238 -0.46593 -0.46072 -0.46016 -0.45325 -0.44767 -0.44253 -0.43089 -0.42614 -0.42457 -0.41316 -0.40159 -0.39903 -0.39104 -0.38029 -0.37779 -0.36952 -0.36318 -0.36071 -0.34979 -0.34496 -0.33731 -0.33485 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1.55108 1.56558 1.56679 1.57048 1.57988 1.58720 1.58974 1.59221 1.60238 1.60319 1.61290 1.61861 1.62111 1.62497 1.62926 1.64397 1.65039 1.65254 1.67505 1.67541 1.69085 1.70056 1.71046 1.71268 1.72423 1.73388 1.74129 1.74953 1.75522 1.77097 1.77575 1.77667 1.78556 1.79533 1.79974 1.80376 1.80595 1.81677 1.82496 1.82949 1.83542 1.84881 1.85071 1.85652 1.86827 1.87266 1.89644 1.91111 1.92355 1.94582 1.95093 1.96032 1.96606 1.96865 1.97280 1.98646 1.99350 2.00734 2.01471 2.03979 2.04655 2.05061 2.07484 2.08746 2.09523 2.10592 2.13119 2.14614 2.16994 2.18248 2.18475 2.18595 2.20640 2.21608 2.23177 2.25621 2.26094 2.26425 2.30673 2.32254 2.32968 2.33436 2.33716 2.36716 2.40974 2.41489 2.42012 2.42557 2.43599 2.44133 2.46294 2.47972 2.48693 2.50184 2.51778 2.52543 2.53066 2.53589 2.54452 2.56287 2.57334 2.57655 2.57807 2.60450 2.63875 2.64163 2.65363 2.65655 2.67467 2.68601 2.69488 2.70480 2.70968 2.71454 2.72088 2.73300 2.73771 2.75338 2.76050 2.76761 2.78259 2.78972 2.79419 2.80658 2.81214 2.82325 2.82528 2.83595 2.85196 2.85880 2.86706 2.87359 2.88421 2.88921 2.89977 2.92046 2.92919 2.94119 2.94921 2.95936 2.96527 2.98028 3.00250 3.01283 3.02985 3.05728 3.06804 3.09176 3.11637 3.14573 3.17655 3.19747 3.21085 3.22759 3.26083 3.32089 3.37375 3.39304 3.39999 3.40872 3.48321 3.49418 3.52258 3.56171 3.58994 3.61033 3.64204 3.75308 3.77917 3.79143 3.79306 3.80647 3.82665 3.83253 3.84352 3.84407 3.85747 3.87379 3.97860 4.00360 4.04392 4.07880 4.12304 4.15738 4.16604 4.17776 4.22673 4.28577 4.33405 4.38564 4.84347 4.85409 4.92000 5.15982 5.29563 5.79470 8.05101 17.42301 17.55232 17.58918 23.63514 23.78086 23.81326 23.88235 23.91486 23.92616 23.94473 23.96147 23.96623 23.98071 23.99199 24.00329 24.08390 24.10705 24.20020 35.55197 50.02062 189.24554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.014370 -0.250741 0.193585 -0.450013 -0.194405 -0.143239 -0.275031 -0.293485 0.604029 -0.330616 0.806338 -0.463209 -0.695718 -0.254005 -0.612167 -0.361137 -0.256802 -0.173448 0.142959 0.146139 0.175580 0.143634 0.146115 0.172083 0.171266 0.149979 0.146696 0.189219 0.152767 0.156956 0.150416 0.186299 0.154315 0.138057 0.125718 0.125649 0.122151 0.118569 0.121126 0.00000 1.5619 1.1934 -1.6759 2.5831 -108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090 6.5698 -3.6406 -2.9292 1.5845 -1.4069 2.6090 29.6570 15.7842 -2.2754 8.2898 -24.0437 8.8698 3.5389 6.3392 3.4063 -4.0029 -3377.5496 -1949.7282 -988.5938 29.4486 9.5831 16.9873 5.3619 -7.7963 8.7234 -923.5339 -716.7581 -488.0568 17.0553 -15.4606 -7.3121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum dimepiperateCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1112.6964679 RMSD=4.289e-09 PG=C01[X(C15H21N1O1S1)] 0 0.0171433701 -2.17425036 -0.1696161994 0 0.2971263239 -0.6336042973 1.9930946673 0 2.1630875822 -0.7504600594 0.6908978859 0 3.3366680679 1.6047311802 -0.5262737368 0 2.6816334928 0.4996709611 -1.3687305042 0 2.7634793393 1.6289478317 0.8991090338 0 2.7514459632 -0.8551278417 -0.6511194553 0 2.8474127963 0.2384854361 1.5411182238 0 -1.7604038138 -1.5334030875 -0.0340449815 0 0.864968943 -1.0462653937 0.9999112235 0 -1.7501660129 -0.017337053 -0.2380394726 0 -2.4979216776 -2.2383005325 -1.1900712383 0 -2.3777188702 -1.9899344516 1.2937027287 0 -2.1654336495 0.8668118819 0.7609990471 0 -1.2957676033 0.5280816307 -1.4485956901 0 -2.1369464116 2.2470938336 0.5571169611 0 -1.2646601809 1.9028036317 -1.6555595969 0 -1.6873917305 2.7728858654 -0.6498973648 0 4.4188214138 1.4249480654 -0.4759016535 0 3.2019158663 2.5778223102 -1.0076798046 0 1.6275530646 0.7417716108 -1.5425855634 0 3.1674180958 0.4197182819 -2.3467236394 0 3.3013449088 2.3530550332 1.5192824093 0 1.711882898 1.9346705738 0.8758179643 0 2.2415156989 -1.6280981172 -1.2199490273 0 3.7943802418 -1.1688880426 -0.5280102072 0 3.8928263387 -0.0761245501 1.6375849485 0 2.3888085629 0.2232182204 2.5268711272 0 -3.5443430233 -1.9206591412 -1.1817253071 0 -2.4688413344 -3.3234502811 -1.0626012909 0 -2.0783189615 -1.9971516533 -2.1669542202 0 -1.8340262122 -1.5917683977 2.147002433 0 -2.3543209056 -3.0797527322 1.3504122946 0 -3.4235647371 -1.6690370737 1.3457643027 0 -2.4936685922 0.4898354806 1.7189600078 0 -0.9353487003 -0.1300360913 -2.2299693749 0 -2.4590410564 2.9095557895 1.3529390342 0 -0.9058522405 2.2955444761 -2.6007929409 0 -1.6619141564 3.8454747871 -0.80639275 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H21NOS)] 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 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-2.1742,-.1696;.2971,-.6336,1.9931;2.1631,-.7505,.6909;3.3367,1.6047,-.5263;2.6816,.4997,-1.3687;2.7635,1.6289,.8991;2.7514,-.8551,-.6511;2.8474,.2385,1.5411;-1.7604,-1.5334,-.034;.865,-1.0463,.9999;-1.7502,-.0173,-.238;-2.4979,-2.2383,-1.1901;-2.3777,-1.9899,1.2937;-2.1654,.8668,.761;-1.2958,.5281,-1.4486;-2.1369,2.2471,.5571;-1.2647,1.9028,-1.6556;-1.6874,2.7729,-.6499;4.4188,1.4249,-.4759;3.2019,2.5778,-1.0077;1.6276,.7418,-1.5426;3.1674,.4197,-2.3467;3.3013,2.3531,1.5193;1.7119,1.9347,.8758;2.2415,-1.6281,-1.2199;3.7944,-1.1689,-.528;3.8928,-.0761,1.6376;2.3888,.2232,2.5269;-3.5443,-1.9207,-1.1817;-2.4688,-3.3234,-1.0626;-2.0783,-1.9972,-2.167;-1.834,-1.5918,2.147;-2.3543,-3.0798,1.3504;-3.4236,-1.669,1.3458;-2.4937,.4898,1.719;-.9353,-.13,-2.23;-2.459,2.9096,1.3529;-.9059,2.2955,-2.6008;-1.6619,3.8455,-.8064; 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 dimepiperate CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 899 A 899 1289 1007 71 71 1549.6173960719 39 39 39 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 -0.0467488394 0.000000 2.670075 0.000000 2.715279 2.278417 0.000000 5.042534 4.538301 2.899263 0.000000 3.960712 4.274583 2.464505 1.536217 0.000000 4.811325 3.521199 2.462804 1.536505 2.534770 0.000000 3.073815 3.614502 1.469058 2.531596 1.534705 2.928137 0.000000 4.093694 2.732908 1.472817 2.525888 2.926247 1.533821 2.451756 0.000000 1.894397 3.025287 4.065996 6.005857 5.064234 5.597924 4.604088 5.181959 0.000000 1.832745 1.216202 1.366785 3.932724 3.361644 3.281961 2.514206 2.423546 2.863381 0.000000 2.789326 3.090170 4.088270 5.346968 4.602891 4.937242 4.597504 4.936454 1.529763 3.070854 0.000000 2.714955 4.529888 5.241824 7.017974 5.861416 6.855846 5.455227 6.493571 1.541820 4.186407 2.529463 0.000000 2.812586 3.079542 4.745376 6.992006 6.235682 6.299518 5.601647 5.685866 1.533758 3.389963 2.575111 2.499053 0.000000 3.857168 3.135843 4.621318 5.698659 5.307033 4.989400 5.397672 5.111948 2.560698 3.591696 1.397227 3.682248 2.913733 0.000000 3.265290 3.966366 4.263306 4.844514 3.978304 4.816753 4.350767 5.117441 2.542943 3.625264 1.403355 3.027355 3.877012 2.398618 0.000000 4.971572 4.035488 5.243426 5.616656 5.475499 4.951084 5.914389 5.463204 3.844921 4.478144 2.430950 4.827187 4.307312 1.395549 2.772268 0.000000 4.524756 4.710119 4.929009 4.747247 4.198129 4.777786 4.974354 5.467892 3.831787 4.503760 2.435574 4.345844 5.009038 2.779285 1.390562 2.403197 0.000000 5.254547 4.746356 5.388682 5.159559 4.977209 4.849564 5.732867 5.638101 4.350716 4.880812 2.821154 5.104972 5.190240 2.419147 2.414629 1.391201 1.395386 0.000000 5.694103 5.227040 3.343973 1.098142 2.161273 2.161580 2.830122 2.818756 6.865122 4.573269 6.339808 7.859438 7.809346 6.722637 5.865751 6.687387 5.824251 6.255641 0.000000 5.781637 5.268369 3.878375 1.093991 2.172502 2.174496 3.480690 3.477721 6.517266 4.756654 5.643608 7.464346 7.569220 5.904593 4.962358 5.573277 4.563518 4.906260 1.758626 0.000000 3.603005 4.020290 2.738978 2.167640 1.095410 2.835363 2.146610 3.354189 4.350904 3.200453 3.699604 5.101435 5.616845 4.439469 2.932627 4.565764 3.118598 3.988882 3.065244 2.477060 0.000000 4.625224 5.308680 3.406632 2.178747 1.094920 3.487239 2.161791 3.905197 5.783303 4.318605 5.368445 6.363881 7.057455 6.188468 4.553944 6.317268 4.724465 5.655599 2.465050 2.540008 1.766788 0.000000 5.842504 4.262624 3.407882 2.178425 3.487075 1.094644 3.912221 2.162854 6.568004 4.214387 5.850188 7.877350 7.152916 5.715731 5.768212 5.523767 5.579494 5.456106 2.467974 2.538886 3.843546 4.324550 0.000000 4.565995 3.137814 2.729049 2.171324 2.835073 1.095383 3.345924 2.146881 4.991208 3.101393 4.127565 6.277264 5.683484 4.023318 4.053067 3.874618 3.907518 3.819094 3.068302 2.486243 2.697924 3.846874 1.765073 0.000000 2.519784 3.885012 2.104218 3.483063 2.177898 3.920612 1.086775 3.387438 4.175008 2.676040 4.414999 4.778651 5.271309 5.437824 4.148947 6.111138 4.995027 5.927051 3.823004 4.319397 2.469277 2.514054 4.947343 4.167262 0.000000 3.925139 4.344339 2.078926 2.811133 2.174651 3.305648 1.096044 2.675582 5.588604 3.306211 5.670286 6.416777 6.487493 6.428452 5.443968 6.930156 6.024994 6.752945 2.668450 3.823472 3.061882 2.494889 4.103483 3.992443 1.760977 0.000000 4.763300 3.655985 2.083972 2.795867 3.291878 2.174406 2.673530 1.095981 6.072645 3.242795 5.946830 7.315211 6.565109 6.193549 6.067214 6.551558 6.431223 6.669953 2.645131 3.810278 3.989223 4.080048 2.502950 3.062695 3.647047 2.427679 0.000000 4.317835 2.322541 2.090406 3.482630 3.916361 2.183132 3.375494 1.087318 5.182661 2.503055 4.983343 6.614746 5.398012 4.926829 5.428939 5.334647 5.801859 5.762645 3.818606 4.324159 4.172396 4.939309 2.526690 2.472504 4.181833 3.639491 1.772711 0.000000 3.711180 5.147123 6.119710 7.759272 6.682496 7.531149 6.407328 7.275323 2.156288 4.996612 2.780692 1.093601 2.737436 3.666819 3.335213 4.730169 4.476644 5.075478 8.666214 8.110403 5.828144 7.202939 8.510201 6.835566 5.793377 7.406036 8.164699 7.317936 0.000000 2.880660 4.921700 5.581201 7.634040 6.421632 7.466708 5.789070 6.908639 2.182677 4.533632 3.482353 1.092998 2.709010 4.579942 4.044674 5.810732 5.395867 6.160057 8.386382 8.184468 5.791102 6.886777 8.496110 6.991692 5.008637 6.644988 7.635898 7.004280 1.771643 0.000000 2.900291 4.980764 5.264132 6.707270 5.434007 6.781766 5.189278 6.558255 2.205773 4.426756 2.783534 1.090192 3.473592 4.096680 2.739567 5.043572 4.016618 5.020711 7.535467 7.082032 4.650271 5.778524 7.839223 6.251665 4.437791 6.153109 7.336173 6.849618 1.767980 1.769512 0.000000 3.022058 2.341704 4.336468 6.640790 6.093085 5.750418 5.422055 5.062884 2.183070 2.982946 2.859072 3.463354 1.087317 2.841734 4.208540 4.166096 5.195738 5.185977 7.421476 7.259354 5.571445 7.018126 6.505974 5.159957 5.286561 6.246077 5.945883 4.612029 3.756831 3.701793 4.339843 0.000000 2.958761 3.664267 5.125187 7.606162 6.750322 6.969033 5.918103 6.172933 2.158855 3.823840 3.502367 2.680060 1.091544 3.994804 4.687371 5.389978 5.920228 6.220885 8.336858 8.272879 6.231276 7.510307 7.844136 6.473306 5.462213 6.707190 6.937658 5.898385 3.028427 2.427991 3.690538 1.766171 0.000000 3.793427 3.915954 5.699414 7.740984 7.024615 7.025363 6.540700 6.557588 2.165265 4.347296 2.834927 2.758865 1.095207 2.890566 4.142861 4.196836 5.140706 5.169878 8.625209 8.214104 6.298282 7.838266 7.837840 6.291294 6.219140 7.473949 7.493471 6.225699 2.542854 3.073891 3.775783 1.781737 1.770148 0.000000 4.119254 3.020894 4.927537 6.346408 6.026415 5.441262 5.910789 5.349949 2.775644 3.762590 2.154035 3.988133 2.518640 1.080527 3.386715 2.136606 3.859316 3.387313 7.312617 6.650860 5.261713 6.970122 6.090455 4.526047 5.961946 6.880392 6.412039 4.956046 3.915147 4.720047 4.632273 2.225179 3.591268 2.380066 0.000000 3.054686 4.427962 4.303103 4.915498 3.771051 5.154269 4.075657 5.354082 2.733540 3.809560 2.155090 2.822729 4.237442 3.384185 1.083312 3.855183 2.137950 3.389565 5.844815 5.093471 2.793029 4.141082 6.178366 4.573485 3.654695 5.132856 6.186449 5.813978 3.333466 3.729912 2.190085 4.701294 4.851128 4.620131 4.290297 0.000000 5.856172 4.534340 5.932798 6.230911 6.296155 5.396354 6.733370 5.943777 4.706559 5.179015 3.405939 5.741850 4.900523 2.146952 3.856582 1.084405 3.389861 2.150692 7.270056 6.142394 5.457436 7.179404 5.789595 4.309832 7.021773 7.699153 7.024353 5.665348 5.561778 6.684706 6.050651 4.613361 5.990224 4.679089 2.447492 4.939432 0.000000 5.171229 5.579505 5.434314 4.772822 4.196808 5.114456 5.206130 5.955999 4.688208 5.221932 3.412461 5.008051 5.974849 3.863867 2.145581 3.389740 1.084645 2.155146 5.798728 4.414912 3.154704 4.491637 5.888874 4.366874 5.216093 6.196040 6.827589 6.437567 5.172210 6.031755 4.471033 6.205987 6.826705 6.134501 4.943886 2.453940 4.292016 0.000000 6.281864 5.633571 6.164019 5.485000 5.511536 5.235058 6.449614 6.233395 5.434938 5.794566 3.905397 6.152921 6.242978 3.403334 3.398762 2.153981 2.157050 1.084245 6.553130 5.030338 4.582090 6.118078 5.680671 4.226525 6.735562 7.415691 7.225449 6.374931 6.077229 7.218744 6.013385 6.189974 7.286289 6.176167 4.281301 4.284758 2.484767 2.488732 0.000000 C15H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5742,-1.9182,-.5686;.1621,-.936,1.8026;1.8853,-1.2093,.3373;3.527,1.0154,-.5352;2.5906,.2732,-1.5008;3.0419,.8864,.917;2.3699,-1.1769,-1.0491;2.823,-.586,1.2868;-2.1409,-.9349,-.1591;.5697,-1.2616,.704;-1.7807,.55,-.0858;-3.0768,-1.215,-1.352;-2.7873,-1.4937,1.1146;-1.9281,1.2903,1.0899;-1.2659,1.2071,-1.214;-1.5824,2.6415,1.1371;-.9191,2.553,-1.171;-1.0768,3.2803,.0094;4.5368,.5914,-.6163;3.605,2.0692,-.8187;1.6172,.7746,-1.5319;2.9981,.2806,-2.517;3.7641,1.3349,1.6065;2.093,1.4183,1.0446;1.6656,-1.6884,-1.6998;3.3131,-1.7342,-1.0796;3.7672,-1.1395,1.2299;2.4196,-.6919,2.291;-4.0165,-.679,-1.1917;-3.3002,-2.2824,-1.4259;-2.6572,-.8865,-2.3031;-2.1261,-1.4035,1.973;-3.0205,-2.5504,.971;-3.7237,-.9634,1.3182;-2.2921,.8155,1.9897;-1.1081,.652,-2.1308;-1.7012,3.1894,2.0654;-.5211,3.0336,-2.0582;-.8048,4.3292,.0477; 0.5183976 0.3462994 0.2759928 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= 899 RedAO= T EigKep= 1.21D-06 NBF= 899 NBsUse= 897 1.00D-06 EigRej= 8.73D-07 NBFU= 897 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= 997 997 997 997 997 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1112.70175087729 -1112.74849061052 -0.046739733235 -1112.74831365762 0.000176952900 -1112.74873060092 -0.000416943301 -1112.74873850894 -0.000007908016 -1112.74874438845 -0.000005879513 -1112.74874490405 -0.000000515595 -1112.74874494966 -0.000000045611 -1112.74874496063 -0.000000010974 -1112.74874496120 -0.000000000568 -1112.74874496120 -0.000000000005 -1112.74874496133 -0.000000000129 -1112.74874496 12 1.108646612981e+03 -5.706848034379e+03 1.935882029204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413531959 LenY= 1412516903 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. PT14873.300S 2024-09-20T19:14:41.000 -88.84346 -19.09514 -14.34661 -10.28920 -10.22607 -10.20927 -10.20229 -10.18571 -10.17528 -10.17410 -10.17379 -10.17319 -10.17293 -10.17272 -10.17143 -10.17038 -10.16969 -10.15541 -7.92927 -5.89252 -5.88941 -5.88398 -1.04800 -0.94581 -0.86667 -0.82368 -0.80440 -0.76887 -0.74881 -0.74084 -0.72480 -0.69304 -0.67834 -0.63734 -0.62042 -0.60434 -0.59709 -0.55957 -0.53863 -0.51808 -0.49301 -0.48123 -0.46489 -0.45942 -0.45925 -0.45230 -0.44657 -0.44173 -0.42996 -0.42523 -0.42339 -0.41216 -0.40074 -0.39815 -0.39038 -0.37941 -0.37696 -0.36932 -0.36234 -0.36013 -0.34920 -0.34404 -0.33632 -0.33441 -0.33072 -0.31882 -0.26840 -0.25629 -0.25442 -0.24711 -0.23216 -0.02875 -0.01469 -0.00725 -0.00105 0.00589 0.00966 0.01368 0.02173 0.02613 0.03004 0.03063 0.03260 0.03897 0.04527 0.04850 0.05032 0.05605 0.05927 0.06097 0.06442 0.07011 0.07287 0.08178 0.08363 0.08598 0.09348 0.09545 0.09720 0.09938 0.10600 0.10827 0.11465 0.11709 0.12042 0.12334 0.12574 0.12978 0.13333 0.13847 0.14270 0.14402 0.14936 0.15217 0.15432 0.15710 0.15872 0.16016 0.16242 0.16752 0.17075 0.17389 0.17646 0.17831 0.17878 0.18087 0.18336 0.18755 0.19192 0.19256 0.19655 0.19985 0.20040 0.20215 0.20336 0.20798 0.21196 0.21340 0.21986 0.22033 0.22564 0.22792 0.23110 0.23469 0.23593 0.24090 0.24406 0.24598 0.24784 0.25113 0.25193 0.25725 0.25888 0.26518 0.26796 0.27102 0.27381 0.27865 0.28195 0.28366 0.28782 0.29033 0.29573 0.29822 0.30329 0.30798 0.31181 0.31551 0.31910 0.32134 0.32633 0.33191 0.33476 0.33767 0.34097 0.34515 0.35344 0.35547 0.36134 0.36260 0.36493 0.37304 0.37885 0.38259 0.38548 0.38975 0.39764 0.40016 0.40655 0.41260 0.41995 0.42115 0.42559 0.42696 0.42837 0.43605 0.43998 0.44619 0.45257 0.45805 0.46169 0.46666 0.46936 0.47413 0.47848 0.48138 0.48614 0.49161 0.49486 0.50279 0.50791 0.51398 0.51826 0.52537 0.52732 0.52860 0.53264 0.54129 0.54566 0.54697 0.54984 0.55425 0.55761 0.55999 0.56472 0.56981 0.57380 0.57542 0.57743 0.57967 0.58343 0.58847 0.59541 0.59749 0.60279 0.60465 0.60942 0.61066 0.61840 0.62071 0.62393 0.62851 0.63442 0.63831 0.64048 0.64409 0.64868 0.65140 0.65448 0.65757 0.66170 0.67097 0.67609 0.68152 0.68493 0.68845 0.69057 0.69375 0.69729 0.70437 0.71090 0.71750 0.72146 0.72764 0.73259 0.73291 0.73689 0.74345 0.75374 0.75981 0.76154 0.76607 0.76925 0.77514 0.78340 0.78885 0.79147 0.79472 0.79993 0.80942 0.81105 0.82122 0.82409 0.83424 0.84133 0.84425 0.85079 0.85619 0.86368 0.86851 0.87710 0.88235 0.88930 0.89313 0.90386 0.90629 0.92224 0.92427 0.92935 0.94235 0.94810 0.95295 0.96063 0.96600 0.97182 0.97895 0.98511 0.99018 0.99915 1.00378 1.00900 1.02335 1.02730 1.03158 1.03522 1.03905 1.05280 1.06084 1.06290 1.06685 1.07158 1.07880 1.08390 1.09517 1.10082 1.10295 1.11311 1.11582 1.11983 1.13279 1.13553 1.13747 1.14311 1.14963 1.15658 1.15945 1.17167 1.17525 1.18189 1.18512 1.18731 1.19190 1.19813 1.20459 1.20594 1.21069 1.21376 1.21877 1.22448 1.23058 1.23680 1.23881 1.24476 1.24629 1.25169 1.25891 1.26049 1.26967 1.27576 1.28105 1.28724 1.28933 1.30033 1.30220 1.30981 1.31044 1.31388 1.31878 1.32422 1.32602 1.33341 1.34159 1.34540 1.35230 1.36025 1.36303 1.37045 1.37622 1.38204 1.38690 1.39132 1.40175 1.40338 1.40692 1.41184 1.41871 1.42180 1.42567 1.42736 1.43311 1.43607 1.44479 1.44639 1.44986 1.45847 1.46075 1.46759 1.46978 1.48010 1.48947 1.49189 1.49982 1.50259 1.51037 1.51259 1.52096 1.52544 1.52991 1.53665 1.53940 1.54277 1.54435 1.55293 1.56427 1.56494 1.58061 1.58374 1.58664 1.59235 1.59818 1.61230 1.62152 1.62334 1.63508 1.64020 1.65494 1.65706 1.67000 1.67572 1.68614 1.68868 1.69803 1.72107 1.72859 1.73764 1.73953 1.75103 1.76736 1.77561 1.77809 1.80044 1.80135 1.81358 1.82316 1.83866 1.84224 1.84860 1.85927 1.87572 1.88272 1.89651 1.89969 1.90233 1.91138 1.91815 1.93044 1.93924 1.94296 1.96185 1.97322 1.98073 1.98140 1.99502 2.00404 2.00656 2.01501 2.01745 2.02742 2.03701 2.05086 2.05581 2.06164 2.06613 2.07790 2.07827 2.09611 2.10706 2.11322 2.13088 2.14335 2.14779 2.16092 2.16839 2.17813 2.18123 2.19528 2.20369 2.21509 2.21895 2.22815 2.23776 2.24174 2.25358 2.26652 2.28128 2.29865 2.31336 2.31917 2.34064 2.35240 2.35981 2.37225 2.37485 2.39370 2.41468 2.42070 2.42990 2.45564 2.47400 2.48572 2.49534 2.50515 2.52077 2.54037 2.56072 2.58220 2.60042 2.61764 2.62195 2.64929 2.67637 2.69293 2.70792 2.73014 2.74771 2.75184 2.77449 2.78232 2.79199 2.80509 2.82106 2.82309 2.83224 2.83790 2.84232 2.84811 2.85275 2.85926 2.87324 2.88692 2.89420 2.90095 2.90241 2.91298 2.91670 2.92441 2.93057 2.94747 2.94801 2.96112 2.96425 2.97171 2.98083 2.98821 2.99923 3.00113 3.02567 3.02911 3.03366 3.04247 3.05893 3.06333 3.07337 3.08290 3.08956 3.10398 3.11273 3.11573 3.12469 3.14301 3.15120 3.15310 3.16706 3.17631 3.18033 3.18541 3.19602 3.20201 3.21445 3.23047 3.23552 3.23924 3.24599 3.24925 3.25414 3.25706 3.26349 3.27070 3.27835 3.28447 3.29229 3.29842 3.30607 3.31059 3.31474 3.32151 3.33272 3.34231 3.34887 3.35688 3.36657 3.38150 3.38188 3.38971 3.40154 3.42129 3.42472 3.42672 3.43803 3.45218 3.46769 3.47138 3.48667 3.49489 3.49763 3.51077 3.51484 3.52697 3.53234 3.54374 3.56190 3.57200 3.58493 3.59729 3.61259 3.62613 3.64381 3.66250 3.67056 3.68864 3.70210 3.71087 3.71888 3.72358 3.72910 3.75579 3.76293 3.76961 3.78715 3.79789 3.80993 3.81306 3.83729 3.84086 3.84389 3.86251 3.86522 3.88358 3.90036 3.91798 3.92686 3.94806 3.95672 3.96344 3.97630 3.98008 4.03000 4.04023 4.04658 4.05687 4.06318 4.06961 4.07603 4.08048 4.10486 4.12305 4.14793 4.15521 4.17151 4.19121 4.20573 4.22480 4.23699 4.24875 4.26169 4.27456 4.28383 4.29215 4.29973 4.31760 4.33635 4.34298 4.35264 4.35852 4.36408 4.36688 4.37966 4.38470 4.39478 4.39941 4.40565 4.41955 4.42162 4.42513 4.42963 4.44682 4.45444 4.46308 4.46842 4.48305 4.48635 4.49776 4.50047 4.51273 4.52341 4.53843 4.55201 4.55571 4.57634 4.58126 4.58842 4.59873 4.61434 4.62508 4.62800 4.63334 4.64107 4.65081 4.65490 4.66121 4.68284 4.68337 4.70432 4.72191 4.72572 4.73434 4.74705 4.75302 4.75974 4.77645 4.78366 4.79793 4.79976 4.82534 4.86629 4.87579 4.88886 4.90676 4.92234 4.92918 4.93687 4.95844 4.97353 4.99864 5.00387 5.03437 5.07227 5.12018 5.15638 5.18597 5.21402 5.24209 5.30579 5.31765 5.34537 5.35394 5.38446 5.43271 5.47132 5.50170 5.51541 5.54770 5.56502 5.59019 5.60063 5.61106 5.69089 5.71251 5.74476 5.78403 5.79322 5.80998 5.81852 5.82653 5.84529 5.85504 5.87863 5.89705 5.90531 5.91862 5.95765 5.96381 5.97676 5.98655 6.01001 6.23652 6.34443 6.63637 6.64753 6.84802 7.11465 7.11960 7.16304 7.17220 7.18306 7.19473 7.21787 7.22099 7.25223 7.26959 7.29190 7.29521 7.31018 7.32217 7.33091 7.33890 7.33975 7.35655 7.36533 7.41664 7.42009 7.44166 7.45552 7.46957 7.47346 7.47778 7.48139 7.50236 7.53031 7.54124 7.56019 7.59912 7.61900 7.64613 7.65244 7.67652 7.71366 7.71623 7.72730 7.75755 7.77946 7.79248 7.80131 7.84747 7.87771 7.89646 7.92129 7.96609 7.97488 7.99193 8.00115 8.01003 8.01186 8.04565 8.07478 8.07773 8.09391 8.15278 8.16806 8.23738 8.24417 8.29612 8.30283 8.34871 8.38620 8.39812 8.42154 8.45486 8.51660 8.51754 8.57694 8.59989 8.65321 8.74197 8.85137 9.39203 10.57082 10.67461 10.89758 11.21092 11.43702 14.47222 14.52988 14.71811 14.84912 15.11194 17.64589 18.01357 18.05556 24.00878 24.25031 24.28680 24.41001 24.41643 24.45667 24.47611 24.51540 24.51796 24.96724 24.98128 25.11197 25.37348 25.41948 25.80010 36.12552 50.47936 189.69604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.564786 -0.672026 -0.419794 -0.370576 -0.140688 -0.162178 -0.270549 -0.149911 0.122970 0.661790 1.094311 -0.236660 -0.502378 -0.386503 -0.367969 -0.239816 -0.371381 -0.339423 0.159324 0.122546 0.279187 0.118582 0.125302 0.216551 0.198531 0.154621 0.151804 0.166913 0.157532 0.164350 0.153605 0.185123 0.144055 0.161885 0.128038 0.136417 0.131024 0.128825 0.131354 -0.00000 1.5339 1.1127 -1.6686 2.5249 -108.1683 -118.2737 -117.6737 1.5145 -1.3035 2.5651 6.5369 -3.5684 -2.9685 1.5145 -1.3035 2.5651 29.3101 13.6716 -2.0804 8.2687 -23.6262 8.3874 3.5233 5.7814 3.3293 -3.8773 -3374.3333 -1950.5519 -988.7773 27.9061 9.7776 16.0447 4.8384 -7.2477 8.3390 -921.5324 -717.2184 -488.4143 16.2459 -14.4343 -6.8694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-20T00:00:00.000 0 Single Point dimepiperate CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1112.748745 RMSD=3.844e-09 Dipole=0.5469308,0.4423487,-0.7014133 Quadrupole=4.1830175,-1.1309127,-3.0521048,2.3141361,-1.2331663,1.6391569 PG=C01 [X(C15H21N1O1S1)] 0 0.0171433701 -2.17425036 -0.1696161994 0 0.2971263239 -0.6336042973 1.9930946673 0 2.1630875822 -0.7504600594 0.6908978859 0 3.3366680679 1.6047311802 -0.5262737368 0 2.6816334928 0.4996709611 -1.3687305042 0 2.7634793393 1.6289478317 0.8991090338 0 2.7514459632 -0.8551278417 -0.6511194553 0 2.8474127963 0.2384854361 1.5411182238 0 -1.7604038138 -1.5334030875 -0.0340449815 0 0.864968943 -1.0462653937 0.9999112235 0 -1.7501660129 -0.017337053 -0.2380394726 0 -2.4979216776 -2.2383005325 -1.1900712383 0 -2.3777188702 -1.9899344516 1.2937027287 0 -2.1654336495 0.8668118819 0.7609990471 0 -1.2957676033 0.5280816307 -1.4485956901 0 -2.1369464116 2.2470938336 0.5571169611 0 -1.2646601809 1.9028036317 -1.6555595969 0 -1.6873917305 2.7728858654 -0.6498973648 0 4.4188214138 1.4249480654 -0.4759016535 0 3.2019158663 2.5778223102 -1.0076798046 0 1.6275530646 0.7417716108 -1.5425855634 0 3.1674180958 0.4197182819 -2.3467236394 0 3.3013449088 2.3530550332 1.5192824093 0 1.711882898 1.9346705738 0.8758179643 0 2.2415156989 -1.6280981172 -1.2199490273 0 3.7943802418 -1.1688880426 -0.5280102072 0 3.8928263387 -0.0761245501 1.6375849485 0 2.3888085629 0.2232182204 2.5268711272 0 -3.5443430233 -1.9206591412 -1.1817253071 0 -2.4688413344 -3.3234502811 -1.0626012909 0 -2.0783189615 -1.9971516533 -2.1669542202 0 -1.8340262122 -1.5917683977 2.147002433 0 -2.3543209056 -3.0797527322 1.3504122946 0 -3.4235647371 -1.6690370737 1.3457643027 0 -2.4936685922 0.4898354806 1.7189600078 0 -0.9353487003 -0.1300360913 -2.2299693749 0 -2.4590410564 2.9095557895 1.3529390342 0 -0.9058522405 2.2955444761 -2.6007929409 0 -1.6619141564 3.8454747871 -0.80639275