Gaussian 16 GINC-G1NODER29 G1FRANK TEXT ES64L-G16RevB.01 30-Aug-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 26 26 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp 234.132 0 1 AuxInfo=1/0/N:1;4;7;13;14;17;18;11;12;23;26;2;3;5;6;8;9;10;15;16;19;20;21;22;24;25/rA:26nC0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.738,8.6269,3.7365;9.0762,9.4602,3.9992;10.5871,8.6658,4.4281;10.2553,8.8446,2.3151;10.9083,8.0088,2.0466;9.4091,8.808,1.6225;11.0069,10.168,2.1515;10.3642,11.022,2.3881;11.8758,10.2161,2.8156;11.3673,10.3008,1.1273;7.8445,7.0815,6.8162;6.9455,7.2201,9.4024;7.6899,6.7656,10.5484;5.6167,7.6185,9.7896;8.6975,6.5249,10.2047;7.2235,5.8558,10.9449;7.7307,7.8432,11.6158;5.6756,8.6882,10.8641;5.0697,6.7419,10.1564;5.1189,7.9959,8.8947;8.2279,7.4704,12.5122;8.2856,8.7154,11.2426;6.4111,8.2287,11.997;6.1379,9.5988,10.4577;4.6706,8.9318,11.2112;8.8358,7.0123,3.9406; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2858236.1.iqtc09bis.q/Gau-42919.inp" -scrdir="/scratch/2858236.1.iqtc09bis.q/" mem=3GB nprocshared=12 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf= 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 TEXT 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 12 1 1 12 1 1 12 1 1 1 39 16 12 12 1 1 12 12 1 1 1 1 16 1 1 80 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 79.9165205 0 1 1 0 1 1 0 1 1 1 3 0 0 0 1 1 0 0 1 1 1 1 0 1 1 0 -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 /aplic/Gaussian/g16b01_iqtc09/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 1 1 1 1 4 4 4 7 7 7 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 2 3 4 26 5 6 7 8 9 10 12 26 13 14 15 16 17 18 19 20 21 22 23 23 24 25 1.096 1.0958 1.5282 1.8608 1.0941 1.0941 1.5307 1.0947 1.0946 1.0939 2.7416 3.0425 1.4401 1.4402 1.0915 1.0966 1.5173 1.5174 1.0965 1.0914 1.0907 1.099 1.4267 1.4267 1.0991 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 23 23 24 17 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 23 26 3 4 26 4 26 26 5 6 7 6 7 7 8 9 10 9 10 10 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 23 24 25 24 25 25 18 11 106.8343 108.6022 109.9151 108.6449 109.7106 112.9384 108.7501 108.7948 112.8795 106.2975 109.9532 109.9412 111.2856 111.2771 111.5185 107.5003 107.5242 107.5286 124.4173 124.7583 110.5049 107.2293 109.2505 110.4625 108.8776 110.6856 110.2646 110.4623 109.2131 107.2183 110.2475 110.7683 108.8591 110.3481 109.7774 110.7903 108.6716 107.123 110.0736 110.8071 109.7857 110.3026 110.099 107.1139 108.6751 110.5933 103.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 12 12 11 11 26 26 8 8 -1 -2 178.4771 estimate D2E/DX2|estimate D2E/DX2 180.7536 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 2 2 2 3 3 3 26 26 26 2 3 4 1 1 1 5 5 5 6 6 6 13 14 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 13 21 22 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 26 26 26 7 7 7 7 7 7 7 7 7 26 26 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 11 11 11 8 9 10 8 9 10 8 9 10 1 1 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 23 24 25 23 24 25 23 24 25 18 18 18 17 17 17 -179.4271 -64.0503 58.2696 64.7203 -179.903 -57.583 -57.2385 58.1383 -179.5418 -55.025 62.1681 -176.4743 -59.9573 59.9138 179.9782 178.4166 -61.7123 58.3521 61.7177 -178.4112 -58.3469 -88.465 97.608 8.9495 -108.8974 129.6438 -177.2856 64.8676 -56.5913 -129.6979 108.889 -8.9099 56.5629 -64.8502 177.351 175.6389 -64.6116 57.1689 -65.7527 53.9968 175.7773 54.7825 174.532 -63.6875 -57.1197 64.7093 -175.5601 63.6786 -174.4924 -54.7618 -175.7666 -53.9376 65.793 -57.6279 -178.0364 63.9787 57.6091 -64.0361 177.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 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. NBasis= 315 RedAO= T EigKep= 1.50D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Berny optimization. local minimum Step number 90 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00131 0.00239 0.00334 0.00479 0.00586 0.00902 0.01167 0.01549 0.01702 0.02046 0.02790 0.03372 0.03458 0.03953 0.04199 0.04522 0.04828 0.04977 0.05311 0.05413 0.05479 0.05696 0.05780 0.05965 0.06313 0.06586 0.07828 0.08349 0.08799 0.09417 0.09619 0.09897 0.10534 0.11271 0.11926 0.12103 0.12485 0.13425 0.14093 0.15331 0.15908 0.16308 0.16749 0.17525 0.18954 0.22225 0.24107 0.26596 0.28113 0.28872 0.30591 0.31120 0.32678 0.33101 0.33676 0.33840 0.34027 0.34120 0.34261 0.34324 0.34355 0.34556 0.34672 0.34750 0.34812 0.35018 0.35340 0.36646 0.39326 0.41938 0.42999 -1.63765811e-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 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 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 2.06808 2.06311 2.88178 3.79781 2.06625 2.06793 2.89350 2.06821 2.06711 2.06680 5.13225 6.03922 2.71090 2.73417 2.06377 2.07342 2.86951 2.86266 2.07214 2.06388 2.06221 2.07842 2.69106 2.70568 2.07268 2.05987 1.86777 1.90986 1.91135 1.91788 1.87642 1.97721 1.90135 1.90796 1.96729 1.84929 1.91568 1.91846 1.94688 1.93928 1.94462 1.87484 1.87641 1.87840 2.34894 2.00098 1.93316 1.87191 1.90963 1.92951 1.89903 1.93226 1.92059 1.92348 1.89949 1.86603 1.92559 1.94005 1.90786 1.92650 1.91288 1.93491 1.89557 1.87117 1.92209 1.93849 1.91790 1.92696 1.91602 1.86791 1.89552 1.92718 1.64454 1.91581 4.06392 -3.11464 -1.10126 1.03777 1.12251 3.13588 -1.00826 -0.97654 1.03684 -3.10731 -0.20345 1.82000 -2.34073 -1.03252 1.05900 -3.12967 3.12799 -1.06367 1.03084 1.10062 -3.09105 -0.99653 -0.27715 1.32867 0.03146 -2.02563 2.13967 -3.09340 1.13269 -0.98519 -2.14683 2.02262 -0.03628 0.98165 -1.13208 3.09220 3.07028 -1.12585 0.99956 -1.14102 0.94603 3.07144 0.95890 3.04595 -1.11182 -0.99130 1.13220 -3.06053 1.10678 -3.05291 -0.96245 -3.05696 -0.93346 1.15700 -1.00478 -3.10867 1.11523 1.00671 -1.11788 3.11121 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00005 -0.00004 0.00001 0.00008 0.00006 0.00002 -0.00007 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00018 0.00003 -0.00026 -0.00017 -0.00016 -0.00021 -0.00013 -0.00012 -0.00017 -0.00017 -0.00016 -0.00021 0.00040 0.00036 0.00037 0.00006 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00061 -0.00012 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00004 -0.00004 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00007 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00004 -0.00009 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 0.00008 -0.00004 -0.00010 -0.00003 -0.00002 0.00004 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 0.00004 -0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00018 -0.00004 0.00007 0.00008 0.00010 -0.00002 -0.00001 0.00001 0.00004 0.00005 0.00007 0.00002 0.00005 0.00006 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 -0.00009 -0.00009 -0.00006 0.00006 0.00004 -0.00005 -0.00005 -0.00005 0.00005 0.00004 0.00004 0.00003 0.00000 0.00001 -0.00004 -0.00007 -0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00002 0.00006 0.00007 0.00008 0.00003 0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00008 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00023 -0.00015 -0.00029 -0.00010 -0.00008 -0.00011 -0.00015 -0.00013 -0.00016 -0.00013 -0.00011 -0.00014 0.00043 0.00041 0.00043 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00005 -0.00056 -0.00008 -0.00003 -0.00003 -0.00004 0.00006 0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00008 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 2.06808 2.06309 2.88178 3.79785 2.06625 2.06791 2.89351 2.06821 2.06710 2.06680 5.13224 6.03914 2.71089 2.73416 2.06376 2.07342 2.86950 2.86266 2.07214 2.06389 2.06221 2.07841 2.69106 2.70567 2.07267 2.05987 1.86779 1.90988 1.91133 1.91792 1.87639 1.97719 1.90137 1.90795 1.96727 1.84930 1.91569 1.91845 1.94686 1.93929 1.94462 1.87484 1.87641 1.87840 2.34892 2.00100 1.93316 1.87191 1.90963 1.92952 1.89903 1.93225 1.92059 1.92350 1.89949 1.86603 1.92559 1.94002 1.90787 1.92648 1.91287 1.93493 1.89557 1.87118 1.92210 1.93849 1.91792 1.92695 1.91601 1.86791 1.89552 1.92716 1.64478 1.91566 4.06363 -3.11474 -1.10135 1.03766 1.12236 3.13575 -1.00842 -0.97666 1.03673 -3.10744 -0.20302 1.82041 -2.34029 -1.03255 1.05896 -3.12970 3.12794 -1.06373 1.03080 1.10056 -3.09111 -0.99658 -0.27771 1.32859 0.03143 -2.02566 2.13964 -3.09334 1.13275 -0.98514 -2.14682 2.02262 -0.03629 0.98160 -1.13215 3.09212 3.07029 -1.12587 0.99955 -1.14101 0.94602 3.07144 0.95891 3.04593 -1.11183 -0.99128 1.13222 -3.06051 1.10681 -3.05287 -0.96241 -3.05693 -0.93343 1.15703 -1.00479 -3.10868 1.11521 1.00672 -1.11790 3.11120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000896 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.803616e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 4 7 7 7 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 2 3 4 26 5 6 7 8 9 10 12 26 13 14 15 16 17 18 19 20 21 22 23 23 24 25 1.0944 1.0917 1.525 2.0097 1.0934 1.0943 1.5312 1.0945 1.0939 1.0937 2.7159 3.1958 1.4345 1.4469 1.0921 1.0972 1.5185 1.5149 1.0965 1.0922 1.0913 1.0998 1.424 1.4318 1.0968 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 23 23 24 17 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 23 26 3 4 26 4 26 26 5 6 7 6 7 7 8 9 10 9 10 10 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 23 24 25 24 25 25 18 11 107.0156 109.4271 109.5121 109.8865 107.5109 113.2857 108.9395 109.3179 112.7177 105.9566 109.7603 109.9194 111.5479 111.1126 111.4187 107.4204 107.5105 107.6243 134.5846 114.6479 110.7616 107.2525 109.4135 110.5528 108.8064 110.7105 110.0418 110.2075 108.8328 106.9159 110.328 111.1566 109.3121 110.3803 109.6 110.8624 108.6081 107.21 110.1276 111.0671 109.8875 110.4068 109.7798 107.0233 108.6055 110.4194 94.2255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 12 11 26 8 -1 109.7678 -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 2 2 2 3 3 3 26 26 26 2 3 4 1 1 1 5 5 5 6 6 6 13 14 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 13 21 22 14 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 18 18 4 4 4 4 4 4 4 4 4 26 26 26 7 7 7 7 7 7 7 7 7 26 26 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 5 6 7 5 6 7 5 6 7 11 11 11 8 9 10 8 9 10 8 9 10 1 1 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 23 24 25 23 24 25 23 24 25 18 18 18 17 17 -178.4558 -63.0978 59.4601 64.3149 179.6729 -57.7692 -55.9514 59.4066 -178.0355 -11.6566 104.2783 -134.1138 -59.1589 60.6762 -179.3169 179.2208 -60.944 59.0628 63.061 -177.1039 -57.097 -15.8796 76.1269 1.8027 -116.06 122.5943 -177.2389 64.8984 -56.4472 -123.0044 115.8874 -2.0787 56.2446 -64.8636 177.1702 175.9142 -64.5066 57.2703 -65.3755 54.2037 175.9806 54.9411 174.5203 -63.7027 -56.7974 64.8703 -175.3554 63.4136 -174.9187 -55.1444 -175.1507 -53.4831 66.2913 -57.5696 -178.1134 63.8978 57.6805 -64.0501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0212235821 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.132 AuxInfo=1/0/N:1;4;7;13;14;17;18;11;12;23;26;2;3;5;6;8;9;10;15;16;19;20;21;22;24;25/rA:26nC0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.738,8.6269,3.7365;9.0762,9.4602,3.9992;10.5871,8.6658,4.4281;10.2553,8.8446,2.3151;10.9083,8.0088,2.0466;9.4091,8.808,1.6225;11.0069,10.168,2.1515;10.3642,11.0219,2.3881;11.8758,10.2161,2.8156;11.3673,10.3008,1.1273;7.8444,7.0815,6.8162;6.9455,7.2201,9.4024;7.6899,6.7656,10.5484;5.6167,7.6185,9.7896;8.6975,6.525,10.2047;7.2235,5.8558,10.9449;7.7307,7.8432,11.6158;5.6756,8.6882,10.8641;5.0696,6.7419,10.1564;5.119,7.9959,8.8947;8.2279,7.4704,12.5122;8.2856,8.7154,11.2426;6.4111,8.2287,11.997;6.1379,9.5988,10.4577;4.6706,8.9318,11.2112;8.8358,7.0123,3.9406; 0.000000 1.096023 0.000000 1.095806 1.760029 0.000000 1.528175 2.145965 2.146355 0.000000 2.146452 3.045538 2.491275 1.094100 0.000000 2.147040 2.486866 3.046173 1.094117 1.751000 0.000000 2.548992 2.764498 2.759695 1.530718 2.164066 2.163926 0.000000 2.818945 2.587175 3.124556 2.181266 3.080891 2.529790 1.094658 0.000000 2.818461 3.132065 2.581582 2.181123 2.529775 3.080678 1.094608 1.765525 0.000000 3.502070 3.768730 3.765303 2.183566 2.511856 2.511649 1.093859 1.765191 1.765200 0.000000 3.931698 3.887271 3.966711 5.401882 5.744153 5.692335 6.425489 6.440803 6.487085 7.425482 0.000000 6.471498 6.225229 6.332074 7.989007 8.392475 8.313705 8.818256 8.680016 8.756202 9.875295 2.741555 0.000000 7.352645 7.216320 7.032946 8.870780 9.175164 9.316549 9.648166 9.584316 9.445885 10.713473 3.748762 1.440121 0.000000 7.392023 6.992079 7.385575 8.881884 9.386498 9.082841 9.689933 9.428898 9.724232 10.737765 3.753986 1.440206 2.366682 0.000000 6.880293 6.875146 6.443790 8.369764 8.581557 8.909092 9.135599 9.170614 8.850166 10.187450 3.538295 2.048544 1.091511 3.295372 0.000000 8.121737 8.041590 7.853530 9.622770 9.868717 10.019890 10.499192 10.477200 10.331606 11.546183 4.351335 2.077922 1.096580 2.650195 1.780003 0.000000 8.168635 7.901780 7.778034 9.689108 10.084288 10.179039 10.281582 10.108917 10.012807 11.369835 4.861000 2.429775 1.517267 2.802598 2.159516 2.158037 0.000000 8.204280 7.699880 8.096007 9.699693 10.275743 9.967982 10.320985 9.963557 10.274062 11.393074 4.865328 2.429919 2.802395 1.517360 3.774465 3.228803 2.345794 0.000000 8.158562 7.832842 8.182704 9.633194 10.072875 9.794209 10.538880 10.329452 10.596304 11.569411 4.355686 2.077456 2.649482 1.096486 3.634661 2.458827 3.228622 2.157833 0.000000 6.952734 6.462970 7.092184 8.390052 8.967264 8.482258 9.211748 8.888451 9.356249 10.231638 3.547479 2.048385 3.295172 1.091388 4.084857 3.634916 3.774827 2.160540 1.779622 0.000000 8.979405 8.783486 8.505628 10.487035 10.816696 11.034839 11.060855 10.939536 10.717711 12.144196 5.722095 3.373086 2.154661 3.775275 2.537466 2.464216 1.090686 3.273142 4.006877 4.798766 0.000000 7.645866 7.324452 7.192820 9.143132 9.588749 9.685912 9.600220 9.383160 9.282091 10.692544 4.738937 2.723605 2.153701 3.230657 2.458662 3.064967 1.099027 2.637404 3.926399 4.007231 1.779034 0.000000 8.914178 8.519668 8.655486 10.435321 10.921648 10.814472 11.037032 10.759191 10.867902 12.124684 5.496473 2.834505 2.423669 2.424018 3.367884 2.719831 1.426674 1.426706 2.719865 3.368704 2.035012 2.078362 0.000000 7.686337 7.096873 7.551239 9.155512 9.799516 9.454426 9.644893 9.219825 9.576348 10.718942 4.744441 2.724699 3.231698 2.153972 4.008022 3.927607 2.638306 1.099140 3.064952 2.459782 3.622032 2.451322 2.078790 0.000000 9.035628 8.467710 9.004738 10.504130 11.124274 10.696310 11.124524 10.706664 11.137804 12.182159 5.728256 3.372895 3.774594 2.154234 4.798112 4.006230 3.273115 1.090771 2.463210 2.538326 4.059898 3.621567 2.034986 1.779234 0.000000 1.860788 2.460325 2.457387 2.830971 2.979085 2.987684 4.227643 4.563236 4.557561 5.013699 3.042485 5.783476 6.711004 6.703821 6.284582 7.279934 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AuxInfo=1/0/N:1;4;7;13;14;17;18;11;12;23;26;2;3;5;6;8;9;10;15;16;19;20;21;22;24;25/rA:26nC0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.4754,7.7048,5.0466;9.5926,7.7339,6.1343;10.4783,7.6518,4.6186;8.7776,8.977,4.5774;8.64,8.9272,3.4938;7.772,9.0177,5.0068;9.5528,10.2458,4.943;9.6954,10.3321,6.0247;10.5442,10.2489,4.4807;9.0282,11.145,4.6075;8.7728,4.6841,7.409;7.5704,6.7483,8.7011;7.5117,7.1843,10.0665;6.8236,7.6435,7.8442;8.131,6.5011,10.6516;6.477,7.1195,10.4258;8.0182,8.6102,10.193;7.3362,9.061,7.9948;5.7627,7.5912,8.1165;6.9519,7.2846,6.8207;7.9051,8.964,11.2192;9.0839,8.6484,9.9241;7.2705,9.4898,9.3593;8.3705,9.1239,7.6353;6.7236,9.7505,7.4138;8.5041,6.0258,4.5209; 0.000000 1.094381 0.000000 1.091748 1.757513 0.000000 1.524972 2.152530 2.156409 0.000000 2.145572 3.050194 2.504243 1.093413 0.000000 2.151075 2.496802 3.056294 1.094300 1.746686 0.000000 2.544317 2.780372 2.773198 1.531176 2.161504 2.164189 0.000000 2.812049 2.602498 3.126307 2.184787 3.081057 2.542299 1.094452 0.000000 2.816880 3.156732 2.601516 2.178909 2.519246 3.078586 1.093865 1.763857 0.000000 3.496786 3.779523 3.782179 2.182611 2.511855 2.502549 1.093705 1.764746 1.765556 0.000000 3.898550 3.405595 4.416159 5.142610 5.774917 5.054888 6.133671 5.887871 6.532910 7.046683 0.000000 4.230692 3.413022 5.093046 4.840377 5.745185 4.340313 5.503255 4.952014 6.237700 6.181686 2.715869 0.000000 5.415359 4.482643 6.220888 5.911579 6.892819 5.387890 6.307898 5.569007 7.056131 6.912853 3.860519 1.434546 0.000000 3.855201 3.255662 4.874660 4.033468 4.886040 3.292220 4.757942 4.334384 5.651924 5.253292 3.570272 1.446858 2.371251 0.000000 5.888290 4.905283 6.575073 6.591234 7.574895 6.190780 6.973737 6.207471 7.612466 7.674760 3.771976 2.044479 1.092098 3.300882 0.000000 6.186162 5.338644 7.072349 6.553425 7.483246 5.886044 7.021107 6.328441 7.853627 7.521033 4.505889 2.075602 1.097208 2.656931 1.780200 0.000000 5.424834 4.440683 6.168107 5.678652 6.735502 5.208030 5.709081 4.811814 6.457329 6.216411 4.871808 2.427590 1.518480 2.806879 2.161338 2.156757 0.000000 3.886790 3.211477 4.822614 3.709923 4.687924 3.019881 3.953561 3.326104 4.904184 4.321988 4.643705 2.429476 2.800855 1.514854 3.774058 3.227623 2.345346 0.000000 4.818887 4.314819 5.871711 4.851411 5.606566 3.967692 5.611037 5.230214 6.568526 5.967125 4.244090 2.078474 2.650812 1.096528 3.636433 2.462809 3.230723 2.156676 0.000000 3.113246 2.765209 4.173778 3.351177 4.076332 2.639442 4.365760 4.177107 5.212249 4.910425 3.228615 2.050799 3.295184 1.092158 4.084054 3.639949 3.777128 2.163757 1.785300 0.000000 6.492425 5.496915 7.204933 6.698873 7.760324 6.213998 6.614271 5.662143 7.350026 7.052122 5.795491 3.370786 2.156575 3.782017 2.537546 2.463953 1.091275 3.275614 4.012593 4.803666 0.000000 4.983284 3.931552 5.575466 5.365551 6.451618 5.102665 5.251963 4.291192 5.858716 5.873869 4.705098 2.719728 2.153121 3.231869 2.459341 3.063567 1.099850 2.635725 3.926294 4.004554 1.779474 0.000000 5.162038 4.344558 6.011853 5.039930 6.049432 4.406594 5.028306 4.208213 5.923972 5.329946 5.399558 2.835358 2.423604 2.429834 3.367961 2.717669 1.424048 1.431785 2.724514 3.377703 2.034303 2.077380 0.000000 3.152118 2.382901 3.963648 3.088440 4.154949 2.697898 3.147284 2.410283 3.992773 3.699371 4.463645 2.723830 3.226457 2.151322 4.004261 3.922964 2.632463 1.096813 3.062944 2.461531 3.617457 2.444050 2.077468 0.000000 4.166582 3.732849 5.129839 3.586420 4.440310 2.725671 3.788729 3.331597 4.842317 3.889861 5.465044 3.374491 3.774006 2.152786 4.798188 4.006882 3.271153 1.090037 2.465727 2.546446 4.061459 3.617652 2.037649 1.775971 0.000000 2.009716 2.589566 2.559537 2.964389 3.080836 3.118323 4.368833 4.714335 4.690189 5.146660 3.195820 4.343710 5.751601 4.060294 6.160424 6.338275 6.252113 4.758651 4.784851 3.046870 7.338874 6.033987 6.077131 4.394976 5.041056 0.000000 0.6834930 0.3814860 0.2673186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 26 MxSgA2= 26. 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. NBasis= 315 RedAO= T EigKep= 1.16D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 323 323 323 323 323 MxSgAt= 26 MxSgA2= 26. 1 -1.65342616e+00 3.70782044e-01 5.13580089e+00 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 6 1 1 6 1 1 6 1 1 1 19 8 6 6 1 1 6 6 1 1 1 1 8 1 1 34 0.022416472 0.040644119 -0.004186537 0.002043525 0.001361366 -0.000488463 0.000305427 0.002326113 -0.000985860 0.002211994 0.003527550 -0.001158959 0.000160957 0.000108201 -0.000185217 0.000003258 0.000006722 -0.000182480 0.000154107 0.000092333 -0.000401073 -0.000024294 -0.000108981 -0.000009450 -0.000072730 -0.000088141 -0.000028268 -0.000002962 0.000013143 0.000012825 -0.002636952 -0.000074320 0.006948374 0.000000244 0.000012077 0.000034623 -0.000019816 -0.000005514 0.000000471 -0.000001185 -0.000005343 0.000010197 -0.000005427 -0.000009329 0.000014459 0.000006327 0.000000860 -0.000003160 0.000000178 -0.000017708 0.000004805 -0.000000575 -0.000012106 0.000003572 0.000004414 0.000010181 -0.000000978 -0.000008517 0.000000813 0.000022599 0.000004498 -0.000008743 -0.000002040 0.000008541 -0.000001892 0.000002161 0.000018667 0.000008254 0.000013017 0.000008044 0.000002494 0.000005166 0.000011638 0.000002205 0.000007741 -0.024585830 -0.047784353 0.000552475 0.047784353 0.008123308 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) Closed 1 1 1 -3427.96742013174 -3427.96742421035 -0.000004078612 -3427.96742423675 -0.000000026397 -3427.96742426373 -0.000000026986 -3427.96742426510 -0.000000001369 -3427.96742426527 -0.000000000171 -3427.96742426529 -0.000000000015 -3427.96742427 7 3.421037957307e+03 -1.030677399756e+04 2.385709827325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402432795 LenY= 402325425 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 /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -453.782229 -129.795747 -57.968043 -52.021391 -52.018525 -52.018306 -19.155415 -19.137526 -13.210622 -10.552872 -10.552402 -10.552072 -10.234005 -10.226970 -10.221025 -10.219552 -10.157068 -10.144340 -10.143815 -7.705629 -5.652756 -5.643032 -5.642117 -2.004706 -2.001979 -2.001235 -1.993396 -1.993373 -1.380976 -1.067663 -1.029748 -0.791114 -0.764930 -0.749204 -0.747155 -0.745156 -0.708523 -0.673835 -0.670248 -0.589283 -0.579557 -0.535932 -0.519518 -0.493386 -0.489403 -0.484853 -0.458784 -0.442510 -0.409857 -0.400879 -0.389430 -0.382261 -0.374650 -0.369992 -0.368590 -0.324242 -0.320359 -0.311749 -0.302061 -0.261850 -0.258219 -0.166157 -0.158786 -0.037402 0.015059 0.026342 0.030414 0.044273 0.052016 0.058003 0.069039 0.073887 0.078807 0.086161 0.097970 0.106940 0.110241 0.111538 0.119241 0.123421 0.125287 0.138451 0.147947 0.154834 0.161378 0.167886 0.177538 0.184089 0.205489 0.207260 0.212026 0.216128 0.233253 0.241821 0.247531 0.262141 0.277426 0.279651 0.287521 0.294534 0.309597 0.313655 0.316234 0.320361 0.329851 0.341639 0.350419 0.352688 0.361632 0.367740 0.373338 0.403521 0.408942 0.424275 0.424856 0.429008 0.434487 0.438092 0.447600 0.456982 0.463236 0.467285 0.478648 0.484280 0.490752 0.496432 0.501592 0.513590 0.519021 0.525117 0.541719 0.552953 0.562406 0.579087 0.584847 0.596322 0.603498 0.628219 0.631414 0.643383 0.655437 0.673407 0.698422 0.722529 0.727608 0.736260 0.747212 0.754870 0.772721 0.784541 0.817512 0.831261 0.868479 0.931786 0.948901 1.035628 1.148554 1.166662 1.170040 1.185782 1.239425 1.259536 1.279251 1.281204 1.283181 1.297248 1.307553 1.323151 1.327381 1.334047 1.338798 1.355747 1.374085 1.386472 1.391177 1.403535 1.408850 1.419658 1.426525 1.433985 1.441966 1.449177 1.472098 1.480386 1.488467 1.495336 1.516370 1.526706 1.554044 1.558706 1.568874 1.573380 1.585357 1.600895 1.617021 1.644805 1.649266 1.679120 1.692344 1.705088 1.726237 1.753625 1.769741 1.778047 1.781900 1.804168 1.807922 1.809957 1.824845 1.840989 1.847429 1.859523 1.873632 1.881454 1.882626 1.903211 1.919226 1.941223 1.953741 1.975614 1.982699 1.997138 2.008620 2.023467 2.038485 2.060691 2.085139 2.095818 2.139155 2.176380 2.222652 2.231439 2.238583 2.279199 2.295209 2.338579 2.352889 2.364902 2.370616 2.391861 2.428679 2.459056 2.464975 2.499417 2.504579 2.513023 2.519037 2.523085 2.545143 2.563484 2.584278 2.604533 2.609243 2.621275 2.645627 2.647401 2.654160 2.661415 2.675712 2.683608 2.694207 2.703030 2.724628 2.736396 2.771485 2.778486 2.794338 2.800754 2.824209 2.833321 2.866293 2.886528 2.908430 2.938401 2.953186 2.991157 3.026341 3.031348 3.046691 3.085250 3.110689 3.113628 3.121046 3.132878 3.172092 3.189998 3.205646 3.239075 3.263568 3.324063 3.358616 3.366138 3.368364 3.380520 3.387462 3.392794 3.424055 3.433261 3.459106 3.464364 3.491172 3.905565 3.936168 4.086629 4.128485 6.616604 21.840510 21.942211 22.009705 22.061813 22.078790 22.120447 22.167707 43.629468 43.658221 561.253526 172.014513 110.023331 109.130521 109.136635 109.137085 29.087470 29.087411 28.446447 27.350875 27.347977 27.349345 15.942236 15.942274 15.941725 15.942075 15.943337 15.938596 15.940317 25.644292 23.634675 23.651788 23.653936 19.127099 19.143683 19.146654 19.164317 19.164495 4.947061 2.362181 2.657035 1.551778 1.366135 3.927290 3.879960 3.901156 1.861879 1.676298 1.586028 1.391105 1.844724 2.196868 1.331249 1.833897 1.272391 1.198697 1.431172 0.931811 1.256963 1.080613 2.315078 1.486124 1.217112 1.214450 1.195611 1.237767 1.766125 1.186263 2.213021 1.868104 2.213439 1.932995 1.899962 0.441667 0.544254 0.504911 0.492637 0.808707 0.901974 0.795209 0.986437 0.712339 0.883432 0.850120 0.856200 0.757501 0.665488 0.855617 0.794884 0.935121 0.966273 0.785201 0.735996 1.033241 0.821260 0.872919 0.823026 1.004509 0.947330 0.893889 0.980238 0.695511 1.276733 0.782580 1.020371 1.218707 1.376534 1.237897 1.199749 1.187117 1.394254 1.106601 1.681525 1.694476 1.347873 1.421262 1.342123 1.140073 1.233948 1.200465 1.220370 1.508953 1.411863 1.546402 1.700655 1.392710 1.341881 1.574488 1.664160 1.462294 1.437919 1.542077 1.926511 1.734746 1.514957 1.725173 1.814744 1.841028 1.873154 1.721233 1.641258 2.040484 1.903587 1.630568 1.784799 1.944661 1.694564 1.782286 2.054596 1.928388 2.016345 1.699333 1.986610 1.750093 2.308395 1.882174 2.204896 3.125351 2.027112 3.005579 1.620154 2.056046 1.795939 2.932563 2.521888 4.515251 2.421319 2.448779 2.253497 2.376651 2.535927 2.680550 2.650059 2.756332 2.603713 2.546687 2.810571 2.832651 2.889701 2.904435 2.848726 2.963650 3.035321 3.177019 3.163320 2.941104 2.868635 3.201371 3.087473 2.956060 3.288664 3.134473 2.907269 3.212244 3.209857 3.387161 4.492933 3.298840 5.070636 4.195779 2.849545 3.497064 4.426831 2.826573 3.276907 2.938424 4.068000 3.616115 3.891003 4.080023 3.183582 3.360479 3.703069 3.560011 3.270199 3.177565 3.234323 3.263246 3.077578 3.373262 3.300361 3.464616 3.635069 3.495925 3.334231 3.654067 3.273246 3.460010 3.473738 3.459883 3.961221 3.327919 3.731499 3.681753 3.561394 3.790234 3.590094 4.132547 3.581706 3.766176 3.599659 4.032925 3.484071 3.420531 3.354678 3.493316 3.738075 3.615677 3.848494 3.593966 4.006247 4.249855 3.944956 4.001527 4.037307 4.023332 4.032849 4.162455 4.407153 4.366381 4.639237 5.374724 4.806839 5.306361 5.040556 4.550376 6.321969 6.026128 5.778725 4.898895 5.911781 5.067175 5.734926 5.230032 7.426201 5.515050 5.740371 6.352003 5.890519 5.168490 5.748304 5.305576 6.607344 5.960941 6.370714 5.448247 5.234751 4.603696 5.192349 4.945645 5.324488 4.859438 4.959069 5.324626 5.197298 5.165415 4.983706 5.413800 6.585610 4.672046 4.881510 4.735353 4.780382 4.743932 4.906921 4.879483 4.723540 5.154589 4.869168 4.803369 4.870260 6.991797 6.988719 6.589824 6.655277 34.772857 55.433980 55.552222 55.535070 55.621343 55.643721 55.685807 55.754834 108.730153 108.741550 3.421037957307D+03 PT40894.400S Wed Aug 30 15:37:05 2023 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 C H H C H H C H H H K O C C H H C C H H H H O H H Se -0.267850 0.098444 0.101486 -0.143514 0.101858 0.100815 -0.371727 0.101076 0.102027 0.119697 0.824364 -0.408595 -0.092983 -0.093089 0.137732 0.133063 -0.089712 -0.089808 0.133098 0.138459 0.148277 0.112831 -0.277119 0.112801 0.148128 -0.779758 -0.00000 -52.01831 -19.15541 -19.13753 -13.21062 -10.55287 -10.55240 -10.55207 -10.23400 -10.22697 -10.22102 -10.21955 -10.15707 -10.14434 -10.14381 -7.70563 -5.65276 -5.64303 -5.64212 -2.00471 -2.00198 -2.00124 -1.99340 -1.99337 -1.38098 -1.06766 -1.02975 -0.79111 -0.76493 -0.74920 -0.74716 -0.74516 -0.70852 -0.67383 -0.67025 -0.58928 -0.57956 -0.53593 -0.51952 -0.49339 -0.48940 -0.48485 -0.45878 -0.44251 -0.40986 -0.40088 -0.38943 -0.38226 -0.37465 -0.36999 -0.36859 -0.32424 -0.32036 -0.31175 -0.30206 -0.26185 -0.25822 -0.16616 -0.15879 -0.03740 0.01506 0.02634 0.03041 0.04427 0.05202 0.05800 0.06904 0.07389 0.07881 0.08616 0.09797 0.10694 0.11024 0.11154 0.11924 0.12342 0.12529 0.13845 0.14795 0.15483 0.16138 0.16789 0.17754 0.18409 0.20549 0.20726 0.21203 0.21613 0.23325 0.24182 0.24753 0.26214 0.27743 0.27965 0.28752 0.29453 0.30960 0.31365 0.31623 0.32036 0.32985 0.34164 0.35042 0.35269 0.36163 0.36774 0.37334 0.40352 0.40894 0.42428 0.42486 0.42901 0.43449 0.43809 0.44760 0.45698 0.46324 0.46729 0.47865 0.48428 0.49075 0.49643 0.50159 0.51359 0.51902 0.52512 0.54172 0.55295 0.56241 0.57909 0.58485 0.59632 0.60350 0.62822 0.63141 0.64338 0.65544 0.67341 0.69842 0.72253 0.72761 0.73626 0.74721 0.75487 0.77272 0.78454 0.81751 0.83126 0.86848 0.93179 0.94890 1.03563 1.14855 1.16666 1.17004 1.18578 1.23943 1.25954 1.27925 1.28120 1.28318 1.29725 1.30755 1.32315 1.32738 1.33405 1.33880 1.35575 1.37408 1.38647 1.39118 1.40353 1.40885 1.41966 1.42653 1.43399 1.44197 1.44918 1.47210 1.48039 1.48847 1.49534 1.51637 1.52671 1.55404 1.55871 1.56887 1.57338 1.58536 1.60089 1.61702 1.64480 1.64927 1.67912 1.69234 1.70509 1.72624 1.75363 1.76974 1.77805 1.78190 1.80417 1.80792 1.80996 1.82484 1.84099 1.84743 1.85952 1.87363 1.88145 1.88263 1.90321 1.91923 1.94122 1.95374 1.97561 1.98270 1.99714 2.00862 2.02347 2.03849 2.06069 2.08514 2.09582 2.13915 2.17638 2.22265 2.23144 2.23858 2.27920 2.29521 2.33858 2.35289 2.36490 2.37062 2.39186 2.42868 2.45906 2.46498 2.49942 2.50458 2.51302 2.51904 2.52309 2.54514 2.56348 2.58428 2.60453 2.60924 2.62127 2.64563 2.64740 2.65416 2.66142 2.67571 2.68361 2.69421 2.70303 2.72463 2.73640 2.77148 2.77849 2.79434 2.80075 2.82421 2.83332 2.86629 2.88653 2.90843 2.93840 2.95319 2.99116 3.02634 3.03135 3.04669 3.08525 3.11069 3.11363 3.12105 3.13288 3.17209 3.19000 3.20565 3.23907 3.26357 3.32406 3.35862 3.36614 3.36836 3.38052 3.38746 3.39279 3.42405 3.43326 3.45911 3.46436 3.49117 3.90557 3.93617 4.08663 4.12849 6.61660 21.84051 21.94221 22.00971 22.06181 22.07879 22.12045 22.16771 43.62947 43.65822 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 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|2 H 1S|2S|3S|4PX|4PY|4PZ|3 H 1S|2S|3S|4PX|4PY|4PZ|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|5 H 1S|2S|3S|4PX|4PY|4PZ|6 H 1S|2S|3S|4PX|4PY|4PZ|7 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|8 H 1S|2S|3S|4PX|4PY|4PZ|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 K 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|14 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|15 H 1S|2S|3S|4PX|4PY|4PZ|16 H 1S|2S|3S|4PX|4PY|4PZ|17 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|18 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|19 H 1S|2S|3S|4PX|4PY|4PZ|20 H 1S|2S|3S|4PX|4PY|4PZ|21 H 1S|2S|3S|4PX|4PY|4PZ|22 H 1S|2S|3S|4PX|4PY|4PZ|23 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|24 H 1S|2S|3S|4PX|4PY|4PZ|25 H 1S|2S|3S|4PX|4PY|4PZ|26 Se 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12D 0|12D+1|12D-1|12D+2|12D-2|13D 0|13D+1|13D-1|13D+2|13D-2|14D 0|14D+1|14D-1|14D+2|14D-2 0.85372 1.11814 0.53316 0.62198 0.07425 0.43794 0.40277 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0.66346 0.55909 0.29701 0.27663 0.09823 0.00416 0.00286 0.00514 0.00190 0.00315 0.28074 0.47224 0.10266 0.01253 0.00385 0.00355 0.28020 0.47116 0.07297 0.00712 0.00791 0.00571 1.99957 2.00439 1.16348 0.78111 1.00420 0.98419 1.99874 1.99865 1.99876 1.97391 1.97139 1.97465 0.38074 0.31962 0.39596 0.72126 0.60032 0.77355 0.63182 0.37684 0.69733 1.78323 1.78337 1.78280 1.78273 1.78298 0.20946 0.20902 0.21005 0.21032 0.21087 0.01231 0.01054 0.01432 0.01385 0.01798 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 C H H C H H C H H H K O C C H H C C H H H H O H H Se -0.247502 0.074499 0.125815 -0.182263 0.125600 0.103615 -0.381833 0.102264 0.113158 0.122614 0.843585 -0.411937 -0.096970 -0.071572 0.124362 0.123044 -0.074132 -0.133759 0.125273 0.159158 0.140324 0.101340 -0.279743 0.124416 0.154930 -0.784286 -0.00000 4.44337114e-01 -1.75509680e+00 4.63924955e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1294 -4.4610 11.7918 12.6579 -70.3252 -140.8921 56.5832 -31.2041 110.0502 32.4266 -18.7805 -89.3474 108.1279 -31.2041 110.0502 32.4266 -1981.6616 -2501.8386 -381.0822 -1130.4265 -877.6694 412.7079 587.0653 -103.9224 -647.8294 338.8593 -34662.2462 -36469.6336 -13837.6557 -17919.3825 -5385.8068 -20412.2064 -15907.4439 -1770.3262 -7502.3324 -14427.2795 1242.6048 -8516.9403 -1177.3846 -4747.1420 -112.1129 0 -3427.9674243 3.168E-9 5.924E-6 -13.9628527,-66.4275875,80.3904402,-23.1994601,81.8195952,24.1083673 C01 [X(C7H15K1O2Se1)] 0.4443371 -1.7550968 4.6392496 0.000006951 -0.000009277 -0.000004757 -0.000001380 -0.000004471 0.000004667 -0.000006760 -0.000009668 0.000001237 -0.000013531 -0.000004211 -0.000005932 -0.000004198 -0.000008049 -0.000001190 0.000006526 -0.000004531 -0.000002532 0.000002651 -0.000004026 -0.000002702 0.000000794 -0.000005636 -0.000008564 -0.000002036 -0.000009839 -0.000006113 0.000000392 -0.000006731 -0.000007644 -0.000006548 0.000001824 0.000008880 -0.000008231 0.000009932 0.000010856 0.000008619 0.000005097 0.000001730 0.000005407 0.000006036 0.000006655 0.000000336 0.000010136 0.000002624 0.000001817 0.000010057 0.000005189 0.000000134 0.000007187 -0.000006804 0.000004719 0.000001826 0.000005872 -0.000000406 0.000005157 0.000003991 -0.000002467 -0.000001757 0.000000438 0.000005129 0.000008583 -0.000001191 0.000005180 0.000003104 -0.000000536 0.000004507 0.000008502 -0.000005596 -0.000003105 0.000003295 -0.000001126 0.000003227 0.000000945 -0.000001427 -0.000007728 -0.000013484 0.000003972 234.132 AuxInfo=1/0/N:1;4;7;13;14;17;18;11;12;23;26;2;3;5;6;8;9;10;15;16;19;20;21;22;24;25/rA:26nC0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.4754,7.7048,5.0466;9.5926,7.7339,6.1343;10.4783,7.6518,4.6186;8.7776,8.977,4.5774;8.64,8.9272,3.4938;7.772,9.0177,5.0068;9.5528,10.2458,4.943;9.6954,10.3321,6.0247;10.5442,10.2489,4.4807;9.0282,11.145,4.6075;8.7728,4.6841,7.409;7.5704,6.7483,8.7011;7.5117,7.1843,10.0665;6.8236,7.6435,7.8442;8.131,6.5011,10.6516;6.477,7.1195,10.4258;8.0182,8.6102,10.193;7.3362,9.061,7.9948;5.7627,7.5912,8.1165;6.9519,7.2846,6.8207;7.9051,8.964,11.2192;9.0839,8.6484,9.9241;7.2705,9.4898,9.3593;8.3705,9.1239,7.6353;6.7236,9.7505,7.4138;8.5041,6.0258,4.5209; Gaussian 16 GINC-G1NODER29 G1FRANK TEXT ES64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP 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 0 234.132 AuxInfo=1/0/N:1;4;7;13;14;17;18;11;12;23;26;2;3;5;6;8;9;10;15;16;19;20;21;22;24;25/rA:26nC0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0Se0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.4754,7.7048,5.0466;9.5926,7.7339,6.1343;10.4783,7.6518,4.6186;8.7776,8.977,4.5774;8.64,8.9272,3.4938;7.772,9.0177,5.0068;9.5528,10.2458,4.943;9.6954,10.3321,6.0247;10.5442,10.2489,4.4807;9.0282,11.145,4.6075;8.7728,4.6841,7.409;7.5704,6.7483,8.7011;7.5117,7.1843,10.0665;6.8236,7.6435,7.8442;8.131,6.5011,10.6516;6.477,7.1195,10.4258;8.0182,8.6102,10.193;7.3362,9.061,7.9948;5.7627,7.5912,8.1165;6.9519,7.2846,6.8207;7.9051,8.964,11.2192;9.0839,8.6484,9.9241;7.2705,9.4898,9.3593;8.3705,9.1239,7.6353;6.7236,9.7505,7.4138;8.5041,6.0258,4.5209; TEXT 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 12 1 1 12 1 1 12 1 1 1 39 16 12 12 1 1 12 12 1 1 1 1 16 1 1 80 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 79.9165205 0 1 1 0 1 1 0 1 1 1 3 0 0 0 1 1 0 0 1 1 1 1 0 1 1 0 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 22.4200000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 24.8200000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Structure from the checkpoint file: "/scratch/2858236.1.iqtc09bis.q/Gau-42920.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 1 1 1 1 4 4 4 7 7 7 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 2 3 4 26 5 6 7 8 9 10 12 26 13 14 15 16 17 18 19 20 21 22 23 23 24 25 1.0944 1.0917 1.525 2.0097 1.0934 1.0943 1.5312 1.0945 1.0939 1.0937 2.7159 3.1958 1.4345 1.4469 1.0921 1.0972 1.5185 1.5149 1.0965 1.0922 1.0913 1.0998 1.424 1.4318 1.0968 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 23 23 24 17 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 23 26 3 4 26 4 26 26 5 6 7 6 7 7 8 9 10 9 10 10 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 23 24 25 24 25 25 18 11 107.0156 109.4271 109.5121 109.8865 107.5109 113.2857 108.9395 109.3179 112.7177 105.9566 109.7603 109.9194 111.5479 111.1126 111.4187 107.4204 107.5105 107.6243 134.5846 114.6479 110.7616 107.2525 109.4135 110.5528 108.8064 110.7105 110.0418 110.2075 108.8328 106.9159 110.328 111.1566 109.3121 110.3803 109.6 110.8624 108.6081 107.21 110.1276 111.0671 109.8875 110.4068 109.7798 107.0233 108.6055 110.4194 94.2255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 12 12 11 11 26 26 8 8 -1 -2 109.7678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 232.8452 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 2 2 2 3 3 3 26 26 26 2 3 4 1 1 1 5 5 5 6 6 6 13 14 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 13 21 22 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 26 26 26 7 7 7 7 7 7 7 7 7 26 26 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 11 11 11 8 9 10 8 9 10 8 9 10 1 1 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 23 24 25 23 24 25 23 24 25 18 18 18 17 17 17 -178.4558 -63.0978 59.4601 64.3149 179.6729 -57.7692 -55.9514 59.4066 -178.0355 -11.6566 104.2783 -134.1138 -59.1589 60.6762 -179.3169 179.2208 -60.944 59.0628 63.061 -177.1039 -57.097 -15.8796 76.1269 1.8027 -116.06 122.5943 -177.2389 64.8984 -56.4472 -123.0044 115.8874 -2.0787 56.2446 -64.8636 177.1702 175.9142 -64.5066 57.2703 -65.3755 54.2037 175.9806 54.9411 174.5203 -63.7027 -56.7974 64.8703 -175.3554 63.4136 -174.9187 -55.1444 -175.1507 -53.4831 66.2913 -57.5696 -178.1134 63.8978 57.6805 -64.0501 178.2592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00151 0.00221 0.00368 0.00490 0.00567 0.00925 0.01167 0.01480 0.01744 0.01851 0.02742 0.03404 0.03651 0.03842 0.03909 0.04221 0.04256 0.04384 0.04576 0.04600 0.04626 0.04720 0.05191 0.05401 0.06063 0.07038 0.07086 0.07885 0.08158 0.08632 0.08776 0.09142 0.10110 0.10308 0.10410 0.10582 0.12006 0.12237 0.12782 0.13165 0.14057 0.15687 0.15992 0.18788 0.19139 0.21918 0.23274 0.24360 0.26846 0.27272 0.27602 0.27890 0.29532 0.30164 0.30981 0.32081 0.32276 0.32498 0.32584 0.32690 0.32944 0.33004 0.33270 0.33357 0.33692 0.33822 0.33964 0.34177 0.34751 0.35708 0.41803 Angle between quadratic step and forces= 76.36 degrees. 1 2 0.00047853 0.00000033 0.00000019 0.00000003 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 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 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 2.06808 2.06311 2.88178 3.79781 2.06625 2.06793 2.89350 2.06821 2.06711 2.06680 5.13225 6.03922 2.71090 2.73417 2.06377 2.07342 2.86951 2.86266 2.07214 2.06388 2.06221 2.07842 2.69106 2.70568 2.07268 2.05987 1.86777 1.90986 1.91135 1.91788 1.87642 1.97721 1.90135 1.90796 1.96729 1.84929 1.91568 1.91846 1.94688 1.93928 1.94462 1.87484 1.87641 1.87840 2.34894 2.00098 1.93316 1.87191 1.90963 1.92951 1.89903 1.93226 1.92059 1.92348 1.89949 1.86603 1.92559 1.94005 1.90786 1.92650 1.91288 1.93491 1.89557 1.87117 1.92209 1.93849 1.91790 1.92696 1.91602 1.86791 1.89552 1.92718 1.64454 1.91581 4.06392 -3.11464 -1.10126 1.03777 1.12251 3.13588 -1.00826 -0.97654 1.03684 -3.10731 -0.20345 1.82000 -2.34073 -1.03252 1.05900 -3.12967 3.12799 -1.06367 1.03084 1.10062 -3.09105 -0.99653 -0.27715 1.32867 0.03146 -2.02563 2.13967 -3.09340 1.13269 -0.98519 -2.14683 2.02262 -0.03628 0.98165 -1.13208 3.09220 3.07028 -1.12585 0.99956 -1.14102 0.94603 3.07144 0.95890 3.04595 -1.11182 -0.99130 1.13220 -3.06053 1.10678 -3.05291 -0.96245 -3.05696 -0.93346 1.15700 -1.00478 -3.10867 1.11523 1.00671 -1.11788 3.11121 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00024 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00037 -0.00020 -0.00060 -0.00006 -0.00006 -0.00009 -0.00009 -0.00008 -0.00011 -0.00009 -0.00009 -0.00012 0.00087 0.00085 0.00088 0.00006 0.00006 0.00007 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00143 -0.00039 -0.00015 -0.00014 -0.00015 0.00009 0.00009 0.00009 0.00007 0.00006 0.00008 -0.00011 -0.00013 -0.00011 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 0.00007 0.00010 0.00007 0.00009 0.00012 0.00009 0.00008 0.00010 0.00008 -0.00004 -0.00003 -0.00003 -0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00024 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00037 -0.00020 -0.00060 -0.00006 -0.00006 -0.00009 -0.00009 -0.00008 -0.00011 -0.00009 -0.00009 -0.00012 0.00087 0.00085 0.00088 0.00006 0.00006 0.00007 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00143 -0.00039 -0.00015 -0.00014 -0.00015 0.00009 0.00009 0.00009 0.00007 0.00006 0.00008 -0.00011 -0.00013 -0.00011 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 0.00007 0.00010 0.00007 0.00009 0.00012 0.00009 0.00008 0.00010 0.00008 -0.00004 -0.00003 -0.00003 -0.00000 -0.00005 -0.00002 2.06809 2.06309 2.88181 3.79784 2.06625 2.06790 2.89351 2.06820 2.06710 2.06681 5.13223 6.03899 2.71087 2.73414 2.06376 2.07343 2.86950 2.86266 2.07214 2.06389 2.06221 2.07842 2.69105 2.70566 2.07266 2.05987 1.86777 1.90988 1.91132 1.91791 1.87641 1.97719 1.90137 1.90794 1.96730 1.84929 1.91568 1.91843 1.94687 1.93929 1.94462 1.87484 1.87642 1.87840 2.34888 2.00100 1.93320 1.87191 1.90963 1.92952 1.89903 1.93226 1.92059 1.92351 1.89949 1.86602 1.92558 1.94004 1.90785 1.92648 1.91287 1.93492 1.89557 1.87117 1.92211 1.93850 1.91792 1.92694 1.91602 1.86792 1.89550 1.92717 1.64492 1.91561 4.06331 -3.11470 -1.10132 1.03769 1.12242 3.13580 -1.00838 -0.97662 1.03676 -3.10742 -0.20258 1.82085 -2.33985 -1.03245 1.05906 -3.12960 3.12802 -1.06365 1.03087 1.10066 -3.09101 -0.99649 -0.27858 1.32828 0.03132 -2.02577 2.13952 -3.09331 1.13279 -0.98510 -2.14676 2.02268 -0.03620 0.98154 -1.13221 3.09209 3.07027 -1.12588 0.99955 -1.14103 0.94600 3.07143 0.95889 3.04592 -1.11184 -0.99123 1.13230 -3.06045 1.10686 -3.05279 -0.96236 -3.05688 -0.93335 1.15708 -1.00482 -3.10869 1.11519 1.00671 -1.11793 3.11119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001809 0.000478 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.588179e-09 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0280229825 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.094381 0.000000 1.091748 1.757513 0.000000 1.524972 2.152530 2.156409 0.000000 2.145572 3.050194 2.504243 1.093413 0.000000 2.151075 2.496802 3.056294 1.094300 1.746686 0.000000 2.544317 2.780372 2.773198 1.531176 2.161504 2.164189 0.000000 2.812049 2.602498 3.126307 2.184787 3.081057 2.542299 1.094452 0.000000 2.816880 3.156732 2.601516 2.178909 2.519246 3.078586 1.093865 1.763857 0.000000 3.496786 3.779523 3.782179 2.182611 2.511855 2.502549 1.093705 1.764746 1.765556 0.000000 3.898550 3.405595 4.416159 5.142610 5.774917 5.054888 6.133671 5.887871 6.532910 7.046683 0.000000 4.230692 3.413022 5.093046 4.840377 5.745185 4.340313 5.503255 4.952014 6.237700 6.181686 2.715869 0.000000 5.415359 4.482643 6.220888 5.911579 6.892819 5.387890 6.307898 5.569007 7.056131 6.912853 3.860519 1.434546 0.000000 3.855201 3.255662 4.874660 4.033468 4.886040 3.292220 4.757942 4.334384 5.651924 5.253292 3.570272 1.446858 2.371251 0.000000 5.888290 4.905283 6.575073 6.591234 7.574895 6.190780 6.973737 6.207471 7.612466 7.674760 3.771976 2.044479 1.092098 3.300882 0.000000 6.186162 5.338644 7.072349 6.553425 7.483246 5.886044 7.021107 6.328441 7.853627 7.521033 4.505889 2.075602 1.097208 2.656931 1.780200 0.000000 5.424834 4.440683 6.168107 5.678652 6.735502 5.208030 5.709081 4.811814 6.457329 6.216411 4.871808 2.427590 1.518480 2.806879 2.161338 2.156757 0.000000 3.886790 3.211477 4.822614 3.709923 4.687924 3.019881 3.953561 3.326104 4.904184 4.321988 4.643705 2.429476 2.800855 1.514854 3.774058 3.227623 2.345346 0.000000 4.818887 4.314819 5.871711 4.851411 5.606566 3.967692 5.611037 5.230214 6.568526 5.967125 4.244090 2.078474 2.650812 1.096528 3.636433 2.462809 3.230723 2.156676 0.000000 3.113246 2.765209 4.173778 3.351177 4.076332 2.639442 4.365760 4.177107 5.212249 4.910425 3.228615 2.050799 3.295184 1.092158 4.084054 3.639949 3.777128 2.163757 1.785300 0.000000 6.492425 5.496915 7.204933 6.698873 7.760324 6.213998 6.614271 5.662143 7.350026 7.052122 5.795491 3.370786 2.156575 3.782017 2.537546 2.463953 1.091275 3.275614 4.012593 4.803666 0.000000 4.983284 3.931552 5.575466 5.365551 6.451618 5.102665 5.251963 4.291192 5.858716 5.873869 4.705098 2.719728 2.153121 3.231869 2.459341 3.063567 1.099850 2.635725 3.926294 4.004554 1.779474 0.000000 5.162038 4.344558 6.011853 5.039930 6.049432 4.406594 5.028306 4.208213 5.923972 5.329946 5.399558 2.835358 2.423604 2.429834 3.367961 2.717669 1.424048 1.431785 2.724514 3.377703 2.034303 2.077380 0.000000 3.152118 2.382901 3.963648 3.088440 4.154949 2.697898 3.147284 2.410283 3.992773 3.699371 4.463645 2.723830 3.226457 2.151322 4.004261 3.922964 2.632463 1.096813 3.062944 2.461531 3.617457 2.444050 2.077468 0.000000 4.166582 3.732849 5.129839 3.586420 4.440310 2.725671 3.788729 3.331597 4.842317 3.889861 5.465044 3.374491 3.774006 2.152786 4.798188 4.006882 3.271153 1.090037 2.465727 2.546446 4.061459 3.617652 2.037649 1.775971 0.000000 2.009716 2.589566 2.559537 2.964389 3.080836 3.118323 4.368833 4.714335 4.690189 5.146660 3.195820 4.343710 5.751601 4.060294 6.160424 6.338275 6.252113 4.758651 4.784851 3.046870 7.338874 6.033987 6.077131 4.394976 5.041056 0.000000 0.6834930 0.3814860 0.2673186 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. NBasis= 315 RedAO= T EigKep= 1.16D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 323 323 323 323 323 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3427.96742426529 -3427.96742427 1 3.421037957635e+03 -1.030677399553e+04 2.385709824968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402432795 LenY= 402325425 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. 8106 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 402653184 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= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.96D-12 1.23D-08 XBig12= 1.29D+02 5.22D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.96D-12 1.23D-08 XBig12= 1.29D+01 8.40D-01. 78 vectors produced by pass 2 Test12= 1.96D-12 1.23D-08 XBig12= 1.89D-01 1.07D-01. 78 vectors produced by pass 3 Test12= 1.96D-12 1.23D-08 XBig12= 1.08D-03 4.08D-03. 75 vectors produced by pass 4 Test12= 1.96D-12 1.23D-08 XBig12= 2.20D-06 1.51D-04. 19 vectors produced by pass 5 Test12= 1.96D-12 1.23D-08 XBig12= 2.23D-09 4.53D-06. 3 vectors produced by pass 6 Test12= 1.96D-12 1.23D-08 XBig12= 2.41D-12 1.95D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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0.00267 0.00471 0.00157 0.00256 0.85369 1.11807 0.54986 0.55614 0.13812 0.47827 0.46457 0.36291 0.47753 0.43647 0.33254 0.14173 0.07528 0.05369 0.01553 0.01219 0.01319 0.00989 0.00731 0.85373 1.11795 0.54951 0.56060 0.12888 0.43659 0.42664 0.44290 0.42620 0.38767 0.43950 0.07930 0.03504 0.13092 0.01177 0.00750 0.01079 0.01595 0.01014 0.28095 0.47906 0.09508 0.00713 0.00761 0.00582 0.28028 0.46861 0.10836 0.01261 0.00371 0.00339 0.85363 1.11816 0.54877 0.55140 0.12959 0.43934 0.42825 0.44101 0.42942 0.38835 0.43670 0.08178 0.03497 0.13304 0.01330 0.00764 0.01073 0.01758 0.01048 0.85367 1.11799 0.54983 0.55034 0.17292 0.47832 0.46274 0.36764 0.47925 0.43581 0.34105 0.13336 0.07369 0.05841 0.01588 0.01234 0.01333 0.00998 0.00720 0.28054 0.46950 0.10495 0.01271 0.00335 0.00368 0.27662 0.44868 0.09315 0.00355 0.00452 0.01433 0.28022 0.47493 0.08395 0.00359 0.00444 0.01256 0.28028 0.47427 0.12457 0.01248 0.00342 0.00363 0.79208 1.17818 0.58858 0.94409 0.27194 0.70480 0.66636 0.52994 0.69215 0.66346 0.55909 0.29701 0.27663 0.09823 0.00416 0.00286 0.00514 0.00190 0.00315 0.28074 0.47224 0.10266 0.01253 0.00385 0.00355 0.28020 0.47116 0.07297 0.00712 0.00791 0.00571 1.99957 2.00439 1.16348 0.78111 1.00420 0.98419 1.99874 1.99865 1.99876 1.97391 1.97139 1.97465 0.38074 0.31962 0.39596 0.72126 0.60032 0.77355 0.63182 0.37684 0.69733 1.78323 1.78337 1.78280 1.78273 1.78298 0.20946 0.20902 0.21005 0.21032 0.21087 0.01231 0.01054 0.01432 0.01385 0.01798 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 C H H C H H C H H H K O C C H H C C H H H H O H H Se -0.247502 0.074499 0.125815 -0.182263 0.125600 0.103615 -0.381833 0.102264 0.113158 0.122614 0.843585 -0.411937 -0.096971 -0.071573 0.124362 0.123044 -0.074132 -0.133759 0.125273 0.159158 0.140324 0.101340 -0.279743 0.124416 0.154930 -0.784286 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 11 12 13 14 17 18 23 26 C C C K O C C C C O Se -0.047189 0.046951 -0.043796 0.843585 -0.411937 0.150436 0.212859 0.167531 0.145588 -0.279743 -0.784286 -0.00000 4.44336869e-01 -1.75509681e+00 4.63924928e+00 1.35208595e+02 4.15064553e+00 1.72416964e+02 -3.18156909e+00 -8.05066806e+00 1.69899868e+02 -16.6926 -9.2010 -0.0094 -0.0010 0.0075 11.6586 27.5971 32.6081 48.5064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7163 32.3406 47.8061 56.2317 64.4980 76.7190 96.0502 133.6440 134.5581 144.8094 217.9185 241.2492 264.4096 288.9065 304.5208 433.4189 451.4645 485.8129 627.3084 635.5812 739.2643 832.7216 841.0346 865.0039 875.5295 898.1128 901.1751 1018.8683 1029.4767 1030.0989 1064.1898 1090.9219 1099.4182 1108.6264 1121.8462 1148.1680 1227.7468 1242.6603 1249.9740 1289.2900 1321.9473 1328.3267 1342.9575 1357.6529 1374.5643 1407.5656 1411.1101 1422.1520 1437.5398 1480.0516 1480.6366 1489.1764 1490.5031 1495.4483 1496.5307 1504.6898 1505.7395 2977.2373 3004.1687 3007.7920 3010.5256 3014.2416 3017.9747 3027.6928 3049.9039 3066.7578 3077.2110 3080.1151 3081.8220 3085.0613 3092.7782 3109.7004 6.1437 4.3548 4.6413 4.7041 7.6535 3.9730 1.6042 11.0732 4.1106 5.2670 3.5498 1.1181 1.7825 2.9368 3.9036 2.0228 6.2389 2.6770 1.6795 3.6496 1.0985 4.0317 1.2034 2.0334 2.6332 2.0889 2.5492 2.3786 1.1769 2.6123 2.2609 4.1077 1.9105 2.2565 4.7770 2.1206 1.2685 1.4071 1.0665 1.1487 1.1051 1.2280 1.1626 1.3878 1.2029 1.2729 1.2297 1.2790 1.3804 1.0789 1.0875 1.0842 1.0691 1.0598 1.0766 1.0833 1.0901 1.0710 1.0649 1.0661 1.0576 1.0485 1.0568 1.0633 1.0957 1.1009 1.1007 1.1053 1.0998 1.1040 1.0942 1.0978 0.0020 0.0027 0.0062 0.0088 0.0188 0.0138 0.0087 0.1165 0.0439 0.0651 0.0993 0.0383 0.0734 0.1444 0.2133 0.2239 0.7492 0.3722 0.3894 0.8686 0.3537 1.6472 0.5015 0.8964 1.1892 0.9927 1.2198 1.4548 0.7349 1.6332 1.5086 2.8803 1.3606 1.6340 3.5422 1.6471 1.1266 1.2803 0.9817 1.1250 1.1379 1.2766 1.2354 1.5071 1.3391 1.4858 1.4427 1.5241 1.6807 1.3924 1.4047 1.4166 1.3993 1.3964 1.4205 1.4451 1.4562 5.5931 5.6623 5.6824 5.6474 5.6129 5.6713 5.7429 6.0052 6.1002 6.1410 6.1781 6.1546 6.1907 6.1666 6.2546 10.3165 4.5169 4.6353 0.5970 9.4373 0.7941 0.1744 13.6439 10.8484 15.9648 1.1612 0.0120 3.3565 28.9616 0.2649 0.3779 0.4097 0.1573 20.3484 4.9419 10.9144 5.4887 0.3299 19.6727 70.9933 4.5222 41.8531 0.4598 4.5902 0.8974 10.0929 122.9193 5.5199 9.1213 136.0475 0.8583 54.7059 2.0448 0.0432 32.0777 0.7684 15.6646 1.2149 1.8994 0.6258 16.5277 5.7938 2.7893 0.0867 4.2405 1.3037 1.8812 0.8947 13.7424 8.9978 5.2510 7.3055 47.6024 31.7885 42.9881 26.8919 66.5618 105.8426 21.8360 6.9341 6.1499 57.7821 9.7144 44.4934 116.0014 36.2107 20.5641 0.02 -0.09 0.06 -0.04 -0.12 0.06 0.04 -0.18 0.11 0.17 -0.01 0.05 0.22 0.03 0.04 0.15 0.08 -0.00 0.28 -0.10 0.12 0.22 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