Gaussian 16 GINC-G16NODEAG2 ROOT Title Card Required ES64L-G16RevB.01 10-Dec-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 327.26419999999996 0 1 AuxInfo=1/0/N:1;4;7;11;14;17;21;22;2;3;5;6;8;9;10;12;13;15;16;18;19;20/rA:22nC0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Te0Te0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.2882,-.3912,.0003;2.3032,-1.0095,-.8729;2.3022,-1.0081,.8744;3.5243,.5273,.0003;3.5093,1.1456,.8734;3.5102,1.1442,-.8739;4.8023,-.332,.0016;4.8173,-.9503,-.8715;5.6611,.3062,.0016;4.8163,-.9489,.8758;-2.2882,.3912,.0004;-2.3032,1.0096,-.8727;-2.3022,1.008,.8746;-3.5243,-.5273,.0002;-3.5093,-1.1456,.8734;-3.5102,-1.1441,-.8739;-4.8023,.332,.0016;-4.8173,.9503,-.8715;-5.6611,-.3062,.0015;-4.8164,.9488,.8758;-.811,-.602,-.0013;.811,.602,-.0013; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3308117.1.iqtc12.q/Gau-916051.inp" -scrdir="/scratch/3308117.1.iqtc12.q/" mem=3GB nprocshared=8 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosy 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,82=7,124=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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 130 130 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 129.9067000 129.9067000 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 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 (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 1 1 1 1 4 4 4 7 7 7 11 11 11 11 14 14 14 17 17 17 21 2 3 4 22 5 6 7 8 9 10 12 13 14 21 15 16 17 18 19 20 22 1.07 1.07 1.54 1.78 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.54 1.78 1.07 1.07 1.54 1.07 1.07 1.07 2.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 12 12 12 13 13 14 11 11 11 15 15 16 14 14 14 18 18 19 11 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 21 22 3 4 22 4 22 22 5 6 7 6 7 7 8 9 10 9 10 10 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 21 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 22 22 22 2 3 4 1 1 1 5 5 5 6 6 6 12 12 12 13 13 13 21 21 21 12 13 14 11 11 11 15 15 15 16 16 16 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 21 4 4 4 4 4 4 4 4 4 22 22 22 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 5 6 7 5 6 7 5 6 7 21 21 21 8 9 10 8 9 10 8 9 10 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 1 -179.9998 60.0002 -59.9998 -59.9998 -179.9998 60.0002 60.0002 -59.9998 -179.9998 59.9995 -60.0005 179.9995 60.0001 -179.9999 -59.9999 -179.9999 -59.9999 60.0001 -59.9999 60.0001 -179.9999 -179.9977 60.0023 -59.9977 -59.9977 -179.9977 60.0023 60.0023 -59.9977 -179.9977 59.993 -60.007 179.993 59.9998 179.9998 -60.0002 179.9998 -60.0002 59.9998 -60.0002 59.9998 179.9998 179.8889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 29 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00236 0.00237 0.00237 0.00279 0.01429 0.01802 0.03547 0.03784 0.04592 0.04693 0.04768 0.04877 0.04953 0.05407 0.05409 0.05432 0.05436 0.05503 0.07292 0.08064 0.08620 0.09912 0.11789 0.12017 0.12326 0.13640 0.13893 0.14780 0.15596 0.16000 0.16000 0.16000 0.16140 0.16233 0.16916 0.19224 0.21881 0.22042 0.23810 0.25000 0.28519 0.28519 0.32659 0.33681 0.34751 0.36663 0.37210 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37239 0.37339 0.37389 0.37471 0.39637 -3.66199469e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.05703 2.05752 2.87882 4.14602 2.06792 2.06764 2.89310 2.06573 2.06530 2.06593 2.05703 2.05752 2.87883 4.14601 2.06792 2.06764 2.89309 2.06573 2.06530 2.06593 5.27247 1.89996 1.94893 1.85791 1.94576 1.86195 1.94502 1.91996 1.91899 1.94394 1.86234 1.90805 1.90873 1.94021 1.93640 1.94020 1.88163 1.88142 1.88144 1.89996 1.94893 1.85792 1.94576 1.86196 1.94500 1.91996 1.91898 1.94395 1.86234 1.90804 1.90874 1.94021 1.93640 1.94020 1.88163 1.88142 1.88144 1.69079 1.69077 3.09489 1.04883 -1.06984 -1.05873 -3.10479 1.05973 1.01957 -1.02649 3.13803 1.00363 -1.02315 3.13248 1.04728 3.14099 -1.04872 -3.11053 -1.01681 1.07666 -1.07736 1.01635 3.10983 3.09480 1.04875 -1.06993 -1.05881 -3.10486 1.05965 1.01949 -1.02656 3.13795 1.00332 -1.02347 3.13216 1.04725 3.14096 -1.04875 -3.11054 -1.01683 1.07664 -1.07738 1.01633 3.10980 1.52098 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00004 0.00005 0.00004 0.00006 0.00006 0.00005 0.00006 0.00007 0.00005 -0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00004 0.00005 0.00004 0.00006 0.00006 0.00005 0.00006 0.00007 0.00005 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00011 0.00001 0.00000 0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00006 0.00006 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00017 2.05704 2.05753 2.87885 4.14595 2.06793 2.06764 2.89311 2.06573 2.06530 2.06593 2.05704 2.05753 2.87885 4.14594 2.06793 2.06764 2.89311 2.06573 2.06530 2.06593 5.27238 1.89997 1.94894 1.85791 1.94576 1.86195 1.94501 1.91997 1.91901 1.94396 1.86233 1.90802 1.90871 1.94020 1.93641 1.94018 1.88163 1.88144 1.88145 1.89998 1.94894 1.85791 1.94576 1.86197 1.94498 1.91997 1.91901 1.94397 1.86233 1.90802 1.90872 1.94021 1.93640 1.94018 1.88163 1.88144 1.88145 1.69085 1.69082 3.09493 1.04886 -1.06981 -1.05867 -3.10473 1.05978 1.01963 -1.02643 3.13808 1.00362 -1.02316 3.13247 1.04728 3.14100 -1.04872 -3.11051 -1.01679 1.07668 -1.07738 1.01634 3.10981 3.09484 1.04879 -1.06989 -1.05875 -3.10480 1.05970 1.01955 -1.02650 3.13800 1.00333 -1.02348 3.13215 1.04726 3.14098 -1.04874 -3.11052 -1.01681 1.07666 -1.07740 1.01631 3.10978 1.52081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000240 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.720398e-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 1 1 1 1 4 4 4 7 7 7 11 11 11 11 14 14 14 17 17 17 21 2 3 4 22 5 6 7 8 9 10 12 13 14 21 15 16 17 18 19 20 22 1.0885 1.0888 1.5234 2.194 1.0943 1.0941 1.531 1.0931 1.0929 1.0932 1.0885 1.0888 1.5234 2.194 1.0943 1.0941 1.531 1.0931 1.0929 1.0932 2.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 12 12 12 13 13 14 11 11 11 15 15 16 14 14 14 18 18 19 11 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 21 22 3 4 22 4 22 22 5 6 7 6 7 7 8 9 10 9 10 10 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 21 108.8598 111.6656 106.4506 111.4836 106.6816 111.4416 110.0053 109.9502 111.3795 106.7043 109.323 109.3622 111.1659 110.9475 111.1655 107.8094 107.7976 107.7986 108.8599 111.6657 106.4509 111.4837 106.6826 111.44 110.0055 109.9497 111.38 106.7041 109.3225 109.3625 111.166 110.9473 111.1655 107.8094 107.7977 107.7987 96.8752 96.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 22 22 22 2 3 4 1 1 1 5 5 5 6 6 6 12 12 12 13 13 13 21 21 21 12 13 14 11 11 11 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 22 22 22 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 21 21 21 8 9 10 8 9 10 8 9 10 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 177.3239 60.0933 -61.2974 -60.6607 -177.8913 60.718 58.417 -58.8136 179.7957 57.5038 -58.622 179.4779 60.0046 179.9654 -60.0875 -178.22 -58.2591 61.688 -61.7281 58.2328 178.1799 177.3189 60.0887 -61.3024 -60.6654 -177.8956 60.7133 58.4126 -58.8175 179.7913 57.4861 -58.6405 179.4595 60.0032 179.964 -60.0889 -178.221 -58.2602 61.6868 -61.7294 58.2314 178.1785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 4 7 11 14 17 2 3 5 6 8 9 10 12 13 15 16 18 19 20 TZVP 21 22 SDD 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 52 6 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 2.9237940 1.1527540 50.08380500 1.96814000 0.00000000 0.00000000 P - G 2 2 2.6030860 0.9854480 119.82070200 -2.03904800 0.00000000 0.00000000 D - G 2 1.4350190 37.75721400 0.00000000 F - G 2 1.9392700 -17.86464100 0.00000000 22 52 6 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 2.9237940 1.1527540 50.08380500 1.96814000 0.00000000 0.00000000 P - G 2 2 2.6030860 0.9854480 119.82070200 -2.03904800 0.00000000 0.00000000 D - G 2 1.4350190 37.75721400 0.00000000 F - G 2 1.9392700 -17.86464100 0.00000000 0.10000e-02 0.10000e-05 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 22 22 22 1.00e+00 60 F Grimme-D3 -0.0163166993 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 0 327.26419999999996 AuxInfo=1/0/N:1;4;7;11;14;17;21;22;2;3;5;6;8;9;10;12;13;15;16;18;19;20/rA:22nC0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Te0Te0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.2882,-.3912,.0003;2.3032,-1.0095,-.8728;2.3022,-1.0081,.8745;3.5243,.5273,.0003;3.5093,1.1456,.8734;3.5102,1.1442,-.8739;4.8023,-.332,.0016;4.8173,-.9503,-.8715;5.6611,.3062,.0016;4.8163,-.9489,.8758;-2.2882,.3912,.0004;-2.3032,1.0096,-.8727;-2.3022,1.008,.8746;-3.5243,-.5273,.0002;-3.5093,-1.1456,.8734;-3.5102,-1.1441,-.8739;-4.8023,.332,.0016;-4.8173,.9503,-.8715;-5.6611,-.3062,.0015;-4.8164,.9488,.8758;-.811,-.602,-.0013;.811,.602,-.0013; 0.000000 1.070000 0.000000 1.070000 1.747303 0.000000 1.540000 2.148263 2.148263 0.000000 2.148263 3.024610 2.468844 1.070000 0.000000 2.148263 2.468848 3.024610 1.070000 1.747303 0.000000 2.514809 2.732976 2.732979 1.540000 2.148263 2.148263 0.000000 2.732978 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1.766407 0.000000 2.786554 3.162858 2.612454 2.178911 2.518152 3.073371 1.093242 1.766545 1.766371 0.000000 4.473003 4.808430 3.942788 5.809206 5.820370 6.435922 6.727994 7.018580 7.691654 6.455192 0.000000 4.808195 5.305556 4.368373 5.999522 5.842564 6.570745 7.066593 7.478886 7.949688 6.843790 1.088534 0.000000 3.942940 4.368710 3.212102 5.207666 5.190785 5.971100 5.974289 6.317135 6.931571 5.580650 1.088795 1.771051 0.000000 5.809358 5.999952 5.207689 7.200061 7.266300 7.850803 7.992135 8.194837 8.994412 7.633201 1.523409 2.174885 2.172830 0.000000 5.820718 5.843189 5.190991 7.266543 7.471224 7.935377 7.902240 7.978307 8.948787 7.514018 2.158449 3.073652 2.517365 1.094298 0.000000 6.435982 6.571112 5.971031 7.850717 7.935037 8.395012 8.752068 8.921386 9.753544 8.487241 2.157628 2.515373 3.071826 1.094146 1.755828 0.000000 6.728134 7.066996 5.974341 7.992067 7.901912 8.752063 8.701211 9.022658 9.649273 8.195371 2.522913 2.799640 2.792403 1.530960 2.156387 2.156786 0.000000 7.018546 7.479121 6.317026 8.194545 7.977748 8.921146 9.022422 9.444193 9.913319 8.552909 2.785864 2.619873 3.153018 2.178836 3.073057 2.518885 1.093137 0.000000 7.691863 7.950180 6.931697 8.994427 8.948523 9.753619 9.649393 9.913698 10.618763 9.117766 3.476449 3.800510 3.794605 2.175926 2.492955 2.493310 1.092908 1.766407 0.000000 6.455426 6.844240 5.580811 7.633229 7.513809 8.487325 8.195442 8.553196 9.117715 7.581969 2.786575 3.162948 2.612442 2.178909 2.518137 3.073372 1.093241 1.766546 1.766372 0.000000 3.750101 3.701276 3.717571 5.201426 5.533148 5.525602 6.231402 6.273551 7.223849 6.280172 2.193973 2.711288 2.714865 3.094788 3.211927 3.214981 4.509961 4.845452 5.270630 4.843162 0.000000 2.193978 2.711288 2.714855 3.094819 3.212005 3.214990 4.509981 4.845436 5.270665 4.843193 3.750139 3.701122 3.717844 5.201446 5.533277 5.525467 6.231464 6.273510 7.223894 6.280380 2.790069 0.000000 1.0163567 0.3149277 0.2822530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 22 MxSgA2= 22. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 1 4.60904079e-08 4.06791516e-08 2.57812053e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 6 1 1 1 52 52 0.165967484 -0.103424943 0.000221729 0.010211843 -0.016266873 -0.009023603 0.010205615 -0.016268985 0.009072934 0.012212690 -0.032705904 0.000027860 -0.000684480 0.010581534 0.010499324 -0.000672757 0.010565208 -0.010515339 -0.019357166 0.016445427 -0.000022900 0.003349266 -0.009763080 -0.011385937 0.014070299 0.006153792 0.000002367 0.003337224 -0.009744655 0.011404769 -0.165967488 0.103424935 0.000226326 -0.010211646 0.016267544 -0.009023022 -0.010205813 0.016268320 0.009073518 -0.012212683 0.032705906 0.000028975 0.000684029 -0.010582357 0.010498844 0.000673206 -0.010564385 -0.010515814 0.019357165 -0.016445432 -0.000022377 -0.003348668 0.009763694 -0.011385522 -0.014070299 -0.006153790 0.000001419 -0.003337822 0.009744042 0.011405183 -0.275999162 -0.520980867 -0.000277671 0.275999161 0.520980868 -0.000291066 0.520980868 0.108677673 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) Closed 1 1 1 -253.351650136071 -253.351650902452 -0.000000766381 -253.351650905207 -0.000000002755 -253.351650911982 -0.000000006775 -253.351650912119 -0.000000000136 -253.351650912130 -0.000000000011 -253.351650912 6 2.408264655830e+02 -1.159904392401e+03 3.747655098764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402547246 LenY= 402495729 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 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 -10.190218 -10.190215 -10.173547 -10.173546 -10.160487 -10.160487 -0.792093 -0.790970 -0.699921 -0.689488 -0.626103 -0.595165 -0.580847 -0.545275 -0.470201 -0.469571 -0.425265 -0.424417 -0.404482 -0.395986 -0.394662 -0.390196 -0.351445 -0.350065 -0.338411 -0.337729 -0.309971 -0.298985 -0.281455 -0.216985 -0.214538 -0.075565 -0.012601 -0.011817 0.034156 0.037195 0.046795 0.048307 0.055631 0.065976 0.066694 0.082704 0.087721 0.101549 0.108508 0.115070 0.117323 0.120786 0.123625 0.133954 0.134123 0.146194 0.154144 0.160761 0.162793 0.176001 0.190434 0.202325 0.212139 0.222530 0.230304 0.237813 0.242623 0.253694 0.275681 0.285731 0.288637 0.301376 0.312340 0.342119 0.350706 0.360610 0.387931 0.411071 0.418074 0.429045 0.434577 0.436285 0.436631 0.443875 0.449164 0.449229 0.455871 0.472647 0.482152 0.487395 0.489202 0.520688 0.528123 0.529852 0.545827 0.566140 0.600962 0.601588 0.612575 0.617871 1.083581 1.085377 1.116511 1.117548 1.137832 1.155049 1.253436 1.254616 1.254755 1.264335 1.271982 1.280672 1.288939 1.301262 1.305008 1.309574 1.323813 1.325529 1.349454 1.350284 1.361040 1.376187 1.389193 1.395645 1.400711 1.405622 1.423056 1.432529 1.447137 1.454244 1.456088 1.468047 1.512221 1.523582 1.543661 1.545337 1.589781 1.597144 1.654241 1.660184 1.679889 1.707171 1.707343 1.721171 1.763421 1.763857 1.773382 1.776616 1.790516 1.796951 1.811168 1.813246 1.814911 1.832679 1.839513 1.839855 1.848955 1.861796 1.899032 1.916609 1.943433 1.953342 1.993956 2.009423 2.083844 2.086420 2.171765 2.176780 2.203630 2.206194 2.274954 2.278574 2.285669 2.290481 2.324359 2.325392 2.411756 2.413888 2.475998 2.479182 2.487527 2.497556 2.533291 2.533345 2.546149 2.546349 2.582943 2.590728 2.598551 2.600799 2.659212 2.659723 2.679958 2.683535 2.686736 2.687515 2.711030 2.712757 2.848754 2.850578 3.087939 3.094157 3.112462 3.121138 3.246389 3.258347 3.291698 3.293591 3.328070 3.328246 3.354103 3.356525 3.389687 3.390714 3.404163 3.406188 7.792266 8.285193 21.912897 21.934897 22.023037 22.028580 22.050133 22.054022 15.942694 15.942868 15.940229 15.940264 15.939154 15.939162 1.293040 1.313132 1.065676 1.270795 0.833790 1.222928 1.112856 0.623085 0.880306 0.884165 1.008949 1.010161 1.064700 1.008132 1.016944 1.178791 1.149470 1.178375 1.067317 1.072178 0.977695 0.874838 0.567588 0.549724 0.544230 0.615266 0.790746 0.786078 0.316435 0.365060 0.348809 0.401905 0.250079 0.508387 0.568674 0.463941 0.546491 0.547996 0.594694 0.549917 0.572237 0.591915 0.613659 0.578570 0.616148 0.689288 0.686695 0.632446 0.710144 0.799267 0.744752 0.831843 0.611129 0.710522 0.624630 0.752729 0.672947 0.864330 0.764037 0.754130 0.937989 0.946473 0.756699 0.824908 0.862912 1.093454 1.164155 1.188649 1.236802 1.385486 1.430227 1.678913 1.217350 1.239312 1.799181 1.473058 1.367465 1.395480 1.778830 1.554583 1.505664 1.546941 1.657842 1.546506 1.491752 1.439070 1.468878 1.403586 1.259546 1.288437 2.151000 2.132885 2.089550 2.011475 1.729515 1.862777 2.532031 2.087748 2.371602 2.342329 2.428532 2.246907 2.261435 2.609339 2.620593 2.529400 2.694090 2.778281 2.624241 2.545812 2.891506 2.935071 2.549990 2.640322 2.976054 2.944865 2.478802 3.397418 2.658576 2.567518 2.700349 2.617139 3.460050 3.232097 2.203814 2.268582 2.917455 3.226678 3.802575 3.578001 3.603862 2.603690 2.595430 2.909798 2.744973 2.807639 2.967241 3.069854 3.186904 3.267829 3.426329 3.282079 3.228417 3.163657 3.334929 3.306168 3.290315 3.137579 3.753353 3.308428 2.920166 2.992818 3.876289 3.834744 3.478025 3.483087 3.266752 3.175949 3.298741 3.351596 3.311925 3.315690 3.373916 3.368638 3.386829 3.359483 3.744327 3.738299 3.740216 3.737850 3.912789 3.927495 4.083339 4.095641 3.965287 3.944404 3.933377 3.942476 4.081526 4.053150 4.017084 4.008722 3.846548 3.904336 3.918244 3.895567 4.130474 4.131084 4.142297 4.142009 4.328827 4.311597 4.459456 4.472125 4.593973 4.604881 4.581401 4.576845 4.637973 4.632459 4.642127 4.644182 4.659596 4.662667 4.688393 4.688710 2.761190 2.614122 55.441379 55.490966 55.564938 55.570612 55.619690 55.620487 2.408264655830D+02 PT3555.400S Tue Dec 10 09:07:58 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H C H H C H H H C H H C H H C H H H Te Te -0.591758 0.191381 0.191247 -0.200093 0.134683 0.134700 -0.393672 0.120757 0.137285 0.120755 -0.591759 0.191377 0.191252 -0.200093 0.134683 0.134701 -0.393672 0.120757 0.137285 0.120755 0.154714 0.154714 -0.00000 -10.16049 -0.79209 -0.79097 -0.69992 -0.68949 -0.62610 -0.59516 -0.58085 -0.54527 -0.47020 -0.46957 -0.42526 -0.42442 -0.40448 -0.39599 -0.39466 -0.39020 -0.35144 -0.35007 -0.33841 -0.33773 -0.30997 -0.29899 -0.28146 -0.21698 -0.21454 -0.07557 -0.01260 -0.01182 0.03416 0.03720 0.04680 0.04831 0.05563 0.06598 0.06669 0.08270 0.08772 0.10155 0.10851 0.11507 0.11732 0.12079 0.12363 0.13395 0.13412 0.14619 0.15414 0.16076 0.16279 0.17600 0.19043 0.20233 0.21214 0.22253 0.23030 0.23781 0.24262 0.25369 0.27568 0.28573 0.28864 0.30138 0.31234 0.34212 0.35071 0.36061 0.38793 0.41107 0.41807 0.42905 0.43458 0.43628 0.43663 0.44387 0.44916 0.44923 0.45587 0.47265 0.48215 0.48740 0.48920 0.52069 0.52812 0.52985 0.54583 0.56614 0.60096 0.60159 0.61258 0.61787 1.08358 1.08538 1.11651 1.11755 1.13783 1.15505 1.25344 1.25462 1.25475 1.26433 1.27198 1.28067 1.28894 1.30126 1.30501 1.30957 1.32381 1.32553 1.34945 1.35028 1.36104 1.37619 1.38919 1.39564 1.40071 1.40562 1.42306 1.43253 1.44714 1.45424 1.45609 1.46805 1.51222 1.52358 1.54366 1.54534 1.58978 1.59714 1.65424 1.66018 1.67989 1.70717 1.70734 1.72117 1.76342 1.76386 1.77338 1.77662 1.79052 1.79695 1.81117 1.81325 1.81491 1.83268 1.83951 1.83986 1.84896 1.86180 1.89903 1.91661 1.94343 1.95334 1.99396 2.00942 2.08384 2.08642 2.17177 2.17678 2.20363 2.20619 2.27495 2.27857 2.28567 2.29048 2.32436 2.32539 2.41176 2.41389 2.47600 2.47918 2.48753 2.49756 2.53329 2.53334 2.54615 2.54635 2.58294 2.59073 2.59855 2.60080 2.65921 2.65972 2.67996 2.68353 2.68674 2.68751 2.71103 2.71276 2.84875 2.85058 3.08794 3.09416 3.11246 3.12114 3.24639 3.25835 3.29170 3.29359 3.32807 3.32825 3.35410 3.35652 3.38969 3.39071 3.40416 3.40619 7.79227 8.28519 21.91290 21.93490 22.02304 22.02858 22.05013 22.05402 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 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2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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|12 H 1S|2S|3S|4PX|4PY|4PZ|13 H 1S|2S|3S|4PX|4PY|4PZ|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 H 1S|2S|3S|4PX|4PY|4PZ|19 H 1S|2S|3S|4PX|4PY|4PZ|20 H 1S|2S|3S|4PX|4PY|4PZ|21 Te 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|22 Te 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ 0.85393 1.11804 0.52028 0.67910 0.09358 0.43234 0.43954 0.41300 0.45570 0.48121 0.48398 0.17082 0.17817 0.17093 0.00559 0.00890 0.00357 0.00871 0.00555 0.27917 0.44061 0.06976 0.00348 0.01109 0.00507 0.27945 0.44367 0.07324 0.00727 0.00367 0.00871 0.85333 1.11841 0.54046 0.54461 0.10972 0.43668 0.45121 0.45057 0.41052 0.44858 0.44324 0.07264 0.11216 0.11681 0.00780 0.01096 0.00505 0.00972 0.00685 0.28034 0.47345 0.10068 0.00416 0.01232 0.00450 0.28032 0.47265 0.09867 0.00656 0.00404 0.01037 0.85341 1.11841 0.54163 0.53722 0.22277 0.45083 0.45136 0.44549 0.44016 0.44417 0.43209 0.15141 0.14289 0.11201 0.00754 0.00766 0.00401 0.00667 0.00549 0.27835 0.47704 0.10525 0.00460 0.01238 0.00474 0.27796 0.47618 0.09143 0.01121 0.00617 0.00456 0.27839 0.47742 0.10643 0.00653 0.00438 0.01081 0.85393 1.11804 0.52028 0.67910 0.09358 0.43234 0.43958 0.41296 0.45569 0.48121 0.48399 0.17080 0.17824 0.17088 0.00560 0.00890 0.00356 0.00872 0.00554 0.27917 0.44060 0.06976 0.00348 0.01110 0.00507 0.27945 0.44368 0.07324 0.00727 0.00367 0.00871 0.85333 1.11841 0.54046 0.54461 0.10973 0.43668 0.45121 0.45057 0.41051 0.44859 0.44324 0.07263 0.11218 0.11680 0.00781 0.01096 0.00504 0.00973 0.00684 0.28034 0.47345 0.10068 0.00416 0.01232 0.00450 0.28032 0.47265 0.09867 0.00656 0.00404 0.01037 0.85341 1.11841 0.54163 0.53722 0.22277 0.45083 0.45137 0.44549 0.44016 0.44418 0.43208 0.15142 0.14292 0.11198 0.00755 0.00766 0.00400 0.00668 0.00549 0.27835 0.47704 0.10525 0.00460 0.01238 0.00473 0.27796 0.47618 0.09143 0.01122 0.00617 0.00456 0.27839 0.47742 0.10643 0.00653 0.00438 0.01081 1.15467 0.87172 0.62382 0.72193 0.77184 0.47014 0.64663 0.63854 0.00928 0.01292 0.02387 1.15467 0.87172 0.62381 0.72186 0.77193 0.47011 0.64648 0.63873 0.00928 0.01291 0.02388 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 C H H C H H C H H H C H H C H H C H H H Te Te -0.522926 0.190819 0.183975 -0.149326 0.124544 0.127380 -0.375251 0.117648 0.132475 0.116035 -0.522929 0.190821 0.183975 -0.149327 0.124542 0.127385 -0.375252 0.117647 0.132475 0.116037 0.054626 0.054626 -0.00000 -3.77882479e-06 -1.71363681e-04 9.40517926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0004 2.3906 2.3906 -71.5314 -82.7601 -88.3993 0.2161 -0.0001 0.0010 9.3655 -1.8631 -7.5024 0.2161 -0.0001 0.0010 -0.0015 -0.0414 255.1776 -0.0023 -0.0141 77.6346 0.0010 -0.0189 76.5522 3.2820 -3468.5463 -383.1732 -1362.6278 -94.3382 -0.0189 -129.4390 0.0790 -0.0229 0.0995 -647.5972 -849.9616 -271.1183 0.0387 -0.0087 -44.0091 0 -253.3516509 4.852E-9 5.331E-6 6.9630258,-1.3851992,-5.5778266,0.160643,-0.0000389,0.0007165 C01 [X(C6H14Te2)] -0.0000038 -0.0001714 0.9405179 -0.000011980 0.000000339 -0.000002972 -0.000002762 -0.000007452 -0.000004253 -0.000002250 -0.000001091 0.000000530 -0.000001057 -0.000008171 -0.000001377 0.000004067 -0.000003682 0.000001751 0.000005394 -0.000006072 -0.000000573 0.000005711 -0.000007969 0.000002108 -0.000001572 -0.000008057 -0.000001118 0.000002049 -0.000009633 0.000000806 -0.000001839 -0.000004824 -0.000000494 0.000012138 -0.000000403 -0.000003014 0.000002654 0.000007326 -0.000004339 0.000002244 0.000001184 0.000000528 0.000001019 0.000008029 -0.000001211 -0.000004045 0.000003698 0.000002055 -0.000005437 0.000005920 -0.000000371 -0.000005708 0.000008093 0.000002175 0.000001593 0.000008147 -0.000001164 -0.000002017 0.000009781 0.000000996 0.000001885 0.000005085 -0.000000412 -0.000000810 0.000014119 0.000005274 0.000000724 -0.000014366 0.000005075 327.26419999999996 AuxInfo=1/0/N:1;4;7;11;14;17;21;22;2;3;5;6;8;9;10;12;13;15;16;18;19;20/rA:22nC0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Te0Te0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.2303,-.1664,-.4991;2.3699,-1.1921,-.8359;1.5971,-.1699,.3865;3.5618,.5234,-.2303;3.392,1.5647,.0601;4.1619,.5458,-1.1449;4.3465,-.1892,.8744;4.5604,-1.2257,.6008;5.3002,.3109,1.0609;3.7857,-.2001,1.8127;-2.2302,.1666,-.4989;-2.3696,1.1925,-.8351;-1.5971,.1694,.3868;-3.5618,-.5231,-.2307;-3.3923,-1.5647,.0591;-4.1619,-.5449,-1.1453;-4.3465,.1888,.8744;-4.5601,1.2256,.6015;-5.3003,-.3112,1.0606;-3.7858,.199,1.8128;-1.1008,-.8566,-2.0773;1.1008,.8573,-2.077; Gaussian 16 GINC-G16NODEAG2 ROOT Title Card Required ES64L-G16RevB.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.26419999999996 AuxInfo=1/0/N:1;4;7;11;14;17;21;22;2;3;5;6;8;9;10;12;13;15;16;18;19;20/rA:22nC0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Te0Te0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.2303,-.1664,-.4991;2.3699,-1.1921,-.8359;1.5971,-.1699,.3865;3.5618,.5234,-.2303;3.392,1.5647,.0601;4.1619,.5458,-1.1449;4.3465,-.1892,.8744;4.5604,-1.2257,.6008;5.3002,.3109,1.0609;3.7857,-.2001,1.8127;-2.2302,.1666,-.4989;-2.3696,1.1925,-.8351;-1.5971,.1694,.3868;-3.5618,-.5231,-.2307;-3.3923,-1.5647,.0591;-4.1619,-.5449,-1.1453;-4.3465,.1888,.8744;-4.5601,1.2256,.6015;-5.3003,-.3112,1.0606;-3.7858,.199,1.8128;-1.1008,-.8566,-2.0773;1.1008,.8573,-2.077; Title Card Required 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 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 130 130 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 129.9067000 129.9067000 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 0 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5720.0000000 5720.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Structure from the checkpoint file: "/scratch/3308117.1.iqtc12.q/Gau-916052.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 4 7 7 7 11 11 11 11 14 14 14 17 17 17 21 2 3 4 22 5 6 7 8 9 10 12 13 14 21 15 16 17 18 19 20 22 1.0885 1.0888 1.5234 2.194 1.0943 1.0941 1.531 1.0931 1.0929 1.0932 1.0885 1.0888 1.5234 2.194 1.0943 1.0941 1.531 1.0931 1.0929 1.0932 2.7901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 12 12 12 13 13 14 11 11 11 15 15 16 14 14 14 18 18 19 11 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 21 22 3 4 22 4 22 22 5 6 7 6 7 7 8 9 10 9 10 10 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 21 108.8598 111.6656 106.4506 111.4836 106.6816 111.4416 110.0053 109.9502 111.3795 106.7043 109.323 109.3622 111.1659 110.9475 111.1655 107.8094 107.7976 107.7986 108.8599 111.6657 106.4509 111.4837 106.6826 111.44 110.0055 109.9497 111.38 106.7041 109.3225 109.3625 111.166 110.9473 111.1655 107.8094 107.7977 107.7987 96.8752 96.8738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 22 22 22 2 3 4 1 1 1 5 5 5 6 6 6 12 12 12 13 13 13 21 21 21 12 13 14 11 11 11 15 15 15 16 16 16 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 21 4 4 4 4 4 4 4 4 4 22 22 22 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 5 6 7 5 6 7 5 6 7 21 21 21 8 9 10 8 9 10 8 9 10 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 1 177.3239 60.0933 -61.2974 -60.6607 -177.8913 60.718 58.417 -58.8136 179.7957 57.5038 -58.622 179.4779 60.0046 179.9654 -60.0875 -178.22 -58.2591 61.688 -61.7281 58.2328 178.1799 177.3189 60.0887 -61.3024 -60.6654 -177.8956 60.7133 58.4126 -58.8175 179.7913 57.4861 -58.6405 179.4595 60.0032 179.964 -60.0889 -178.221 -58.2602 61.6868 -61.7294 58.2314 178.1785 87.1459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00236 0.00238 0.00298 0.00317 0.00337 0.01917 0.03734 0.03741 0.03793 0.03808 0.03969 0.03976 0.04149 0.04170 0.04592 0.04593 0.04603 0.04605 0.07140 0.07141 0.07528 0.07760 0.07904 0.10020 0.10025 0.12063 0.12192 0.12344 0.12901 0.12966 0.13359 0.13537 0.13959 0.13984 0.14460 0.16045 0.16048 0.18524 0.18646 0.21730 0.21732 0.28020 0.28035 0.29952 0.29955 0.32449 0.32450 0.33102 0.33103 0.33189 0.33189 0.33601 0.33603 0.33915 0.33938 0.34196 0.34200 0.34546 0.34566 Angle between quadratic step and forces= 60.56 degrees. 1 2 0.00009786 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.05703 2.05752 2.87882 4.14602 2.06792 2.06764 2.89310 2.06573 2.06530 2.06593 2.05703 2.05752 2.87883 4.14601 2.06792 2.06764 2.89309 2.06573 2.06530 2.06593 5.27247 1.89996 1.94893 1.85791 1.94576 1.86195 1.94502 1.91996 1.91899 1.94394 1.86234 1.90805 1.90873 1.94021 1.93640 1.94020 1.88163 1.88142 1.88144 1.89996 1.94893 1.85792 1.94576 1.86196 1.94500 1.91996 1.91898 1.94395 1.86234 1.90804 1.90874 1.94021 1.93640 1.94020 1.88163 1.88142 1.88144 1.69079 1.69077 3.09489 1.04883 -1.06984 -1.05873 -3.10479 1.05973 1.01957 -1.02649 3.13803 1.00363 -1.02315 3.13248 1.04728 3.14099 -1.04872 -3.11053 -1.01681 1.07666 -1.07736 1.01635 3.10983 3.09480 1.04875 -1.06993 -1.05881 -3.10486 1.05965 1.01949 -1.02656 3.13795 1.00332 -1.02347 3.13216 1.04725 3.14096 -1.04875 -3.11054 -1.01683 1.07664 -1.07738 1.01633 3.10980 1.52098 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00007 0.00007 0.00007 0.00007 0.00005 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00007 0.00006 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00003 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00022 0.00001 0.00000 0.00003 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00007 0.00007 0.00007 0.00007 0.00005 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00007 0.00006 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00003 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00022 2.05704 2.05753 2.87886 4.14594 2.06793 2.06765 2.89311 2.06573 2.06530 2.06593 2.05704 2.05753 2.87886 4.14593 2.06793 2.06764 2.89311 2.06573 2.06530 2.06593 5.27236 1.89998 1.94894 1.85790 1.94575 1.86196 1.94500 1.91995 1.91902 1.94397 1.86233 1.90802 1.90871 1.94021 1.93640 1.94018 1.88163 1.88144 1.88144 1.89998 1.94894 1.85791 1.94575 1.86198 1.94497 1.91995 1.91901 1.94398 1.86233 1.90801 1.90871 1.94021 1.93640 1.94018 1.88163 1.88144 1.88144 1.69086 1.69083 3.09495 1.04889 -1.06979 -1.05864 -3.10470 1.05981 1.01966 -1.02640 3.13811 1.00362 -1.02318 3.13246 1.04731 3.14102 -1.04870 -3.11050 -1.01678 1.07668 -1.07737 1.01634 3.10981 3.09487 1.04881 -1.06987 -1.05872 -3.10477 1.05973 1.01959 -1.02647 3.13803 1.00335 -1.02346 3.13218 1.04728 3.14099 -1.04873 -3.11051 -1.01680 1.07666 -1.07739 1.01632 3.10978 1.52077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000315 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.456988e-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 1 1 1 1 4 4 4 7 7 7 11 11 11 11 14 14 14 17 17 17 21 2 3 4 22 5 6 7 8 9 10 12 13 14 21 15 16 17 18 19 20 22 1.0885 1.0888 1.5234 2.194 1.0943 1.0941 1.531 1.0931 1.0929 1.0932 1.0885 1.0888 1.5234 2.194 1.0943 1.0941 1.531 1.0931 1.0929 1.0932 2.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 12 12 12 13 13 14 11 11 11 15 15 16 14 14 14 18 18 19 11 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 21 22 3 4 22 4 22 22 5 6 7 6 7 7 8 9 10 9 10 10 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 21 108.8598 111.6656 106.4506 111.4836 106.6816 111.4416 110.0053 109.9502 111.3795 106.7043 109.323 109.3622 111.1659 110.9475 111.1655 107.8094 107.7976 107.7986 108.8599 111.6657 106.4509 111.4837 106.6826 111.44 110.0055 109.9497 111.38 106.7041 109.3225 109.3625 111.166 110.9473 111.1655 107.8094 107.7977 107.7987 96.8752 96.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 22 22 22 2 3 4 1 1 1 5 5 5 6 6 6 12 12 12 13 13 13 21 21 21 12 13 14 11 11 11 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 22 22 22 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 21 21 21 8 9 10 8 9 10 8 9 10 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 177.3239 60.0933 -61.2974 -60.6607 -177.8913 60.718 58.417 -58.8136 179.7957 57.5038 -58.622 179.4779 60.0046 179.9654 -60.0875 -178.22 -58.2591 61.688 -61.7281 58.2328 178.1799 177.3189 60.0887 -61.3024 -60.6654 -177.8956 60.7133 58.4126 -58.8175 179.7913 57.4861 -58.6405 179.4595 60.0032 179.964 -60.0889 -178.221 -58.2602 61.6868 -61.7294 58.2314 178.1785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0168996715 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.088534 0.000000 1.088795 1.771050 0.000000 1.523408 2.174884 2.172827 0.000000 2.158445 3.073650 2.517328 1.094297 0.000000 2.157634 2.515408 3.071828 1.094146 1.755830 0.000000 2.522905 2.799590 2.792428 1.530961 2.156394 2.156783 0.000000 2.785864 2.619824 3.153078 2.178836 3.073060 2.518871 1.093137 0.000000 3.476445 3.800478 3.794615 2.175929 2.492959 2.493317 1.092908 1.766407 0.000000 2.786554 3.162858 2.612454 2.178911 2.518152 3.073371 1.093242 1.766545 1.766371 0.000000 4.473003 4.808430 3.942788 5.809206 5.820370 6.435922 6.727994 7.018580 7.691654 6.455192 0.000000 4.808195 5.305556 4.368373 5.999522 5.842564 6.570745 7.066593 7.478886 7.949688 6.843790 1.088534 0.000000 3.942940 4.368710 3.212102 5.207666 5.190785 5.971100 5.974289 6.317135 6.931571 5.580650 1.088795 1.771051 0.000000 5.809358 5.999952 5.207689 7.200061 7.266300 7.850803 7.992135 8.194837 8.994412 7.633201 1.523409 2.174885 2.172830 0.000000 5.820718 5.843189 5.190991 7.266543 7.471224 7.935377 7.902240 7.978307 8.948787 7.514018 2.158449 3.073652 2.517365 1.094298 0.000000 6.435982 6.571112 5.971031 7.850717 7.935037 8.395012 8.752068 8.921386 9.753544 8.487241 2.157628 2.515373 3.071826 1.094146 1.755828 0.000000 6.728134 7.066996 5.974341 7.992067 7.901912 8.752063 8.701211 9.022658 9.649273 8.195371 2.522913 2.799640 2.792403 1.530960 2.156387 2.156786 0.000000 7.018546 7.479121 6.317026 8.194545 7.977748 8.921146 9.022422 9.444193 9.913319 8.552909 2.785864 2.619873 3.153018 2.178836 3.073057 2.518885 1.093137 0.000000 7.691863 7.950180 6.931697 8.994427 8.948523 9.753619 9.649393 9.913698 10.618763 9.117766 3.476449 3.800510 3.794605 2.175926 2.492955 2.493310 1.092908 1.766407 0.000000 6.455426 6.844240 5.580811 7.633229 7.513809 8.487325 8.195442 8.553196 9.117715 7.581969 2.786575 3.162948 2.612442 2.178909 2.518137 3.073372 1.093241 1.766546 1.766372 0.000000 3.750101 3.701276 3.717571 5.201426 5.533148 5.525602 6.231402 6.273551 7.223849 6.280172 2.193973 2.711288 2.714865 3.094788 3.211927 3.214981 4.509961 4.845452 5.270630 4.843162 0.000000 2.193978 2.711288 2.714855 3.094819 3.212005 3.214990 4.509981 4.845436 5.270665 4.843193 3.750139 3.701122 3.717844 5.201446 5.533277 5.525467 6.231464 6.273510 7.223894 6.280380 2.790069 0.000000 1.0163567 0.3149277 0.2822530 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -253.351650912130 -253.351650912 1 2.408264664844e+02 -1.159904380756e+03 3.747654973306e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402547246 LenY= 402495729 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. 6781 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=304456491. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 402653184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.49D-13 1.45D-08 XBig12= 2.42D+02 9.56D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.49D-13 1.45D-08 XBig12= 2.56D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 8.49D-13 1.45D-08 XBig12= 2.39D-01 1.50D-01. 66 vectors produced by pass 3 Test12= 8.49D-13 1.45D-08 XBig12= 6.25D-04 4.53D-03. 56 vectors produced by pass 4 Test12= 8.49D-13 1.45D-08 XBig12= 8.23D-07 1.76D-04. 9 vectors produced by pass 5 Test12= 8.49D-13 1.45D-08 XBig12= 6.30D-10 4.32D-06. 3 vectors produced by pass 6 Test12= 8.49D-13 1.45D-08 XBig12= 6.61D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.95 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 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 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-0.07569 0.00342 0.01759 0.25653 0.09275 -0.12166 -0.26298 0.00011 -0.03411 -0.15349 0.03329 -0.02569 -0.30839 0.14581 -0.05934 0.00733 0.05464 0.09875 -0.04898 -0.00041 -0.03207 0.02630 -0.03484 0.02677 0.02032 0.06019 -0.14012 -0.01370 0.01949 -0.13300 -0.05647 0.26003 0.00052 0.00105 -0.04735 0.04859 -0.17399 0.00084 -0.06274 0.11226 -0.00545 -0.07600 0.01500 0.00552 0.06246 0.05530 -0.13291 0.00316 -0.05572 0.00173 -0.08585 0.03922 0.00156 0.00213 0.08766 -0.01565 0.05164 0.00566 0.01134 -0.02992 0.05993 -0.03224 -0.06118 0.05219 0.00287 -0.00566 0.04118 -0.01787 0.00713 -0.10648 0.04243 0.01164 0.05829 -0.01869 -0.02885 -0.00595 0.07943 -0.00420 0.02984 -0.00265 0.00620 0.00541 0.00400 -0.01971 -0.01293 -0.00116 -0.00336 0.01098 -0.02807 -0.04484 0.17387 0.01328 0.01791 -0.00114 0.01045 -0.00221 0.01305 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 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 12 H 1S 2S 3S 4PX 4PY 4PZ 13 H 1S 2S 3S 4PX 4PY 4PZ 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 H 1S 2S 3S 4PX 4PY 4PZ 19 H 1S 2S 3S 4PX 4PY 4PZ 20 H 1S 2S 3S 4PX 4PY 4PZ 21 Te 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 22 Te 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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|12 H 1S|2S|3S|4PX|4PY|4PZ|13 H 1S|2S|3S|4PX|4PY|4PZ|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 H 1S|2S|3S|4PX|4PY|4PZ|19 H 1S|2S|3S|4PX|4PY|4PZ|20 H 1S|2S|3S|4PX|4PY|4PZ|21 Te 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|22 Te 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ 0.85393 1.11804 0.52028 0.67910 0.09358 0.43234 0.43954 0.41300 0.45570 0.48121 0.48398 0.17082 0.17817 0.17093 0.00559 0.00890 0.00357 0.00871 0.00555 0.27917 0.44061 0.06976 0.00348 0.01109 0.00507 0.27945 0.44367 0.07324 0.00727 0.00367 0.00871 0.85333 1.11841 0.54046 0.54461 0.10972 0.43668 0.45121 0.45057 0.41052 0.44858 0.44324 0.07264 0.11216 0.11681 0.00780 0.01096 0.00505 0.00972 0.00685 0.28034 0.47345 0.10068 0.00416 0.01232 0.00450 0.28032 0.47265 0.09867 0.00656 0.00404 0.01037 0.85341 1.11841 0.54163 0.53722 0.22277 0.45083 0.45136 0.44549 0.44016 0.44417 0.43209 0.15141 0.14289 0.11201 0.00754 0.00766 0.00401 0.00667 0.00549 0.27835 0.47704 0.10525 0.00460 0.01238 0.00474 0.27796 0.47618 0.09143 0.01121 0.00617 0.00456 0.27839 0.47742 0.10643 0.00653 0.00438 0.01081 0.85393 1.11804 0.52028 0.67910 0.09358 0.43234 0.43958 0.41296 0.45569 0.48121 0.48399 0.17080 0.17824 0.17088 0.00560 0.00890 0.00356 0.00872 0.00554 0.27917 0.44060 0.06976 0.00348 0.01110 0.00507 0.27945 0.44368 0.07324 0.00727 0.00367 0.00871 0.85333 1.11841 0.54046 0.54461 0.10973 0.43668 0.45121 0.45057 0.41051 0.44859 0.44324 0.07263 0.11218 0.11680 0.00781 0.01096 0.00504 0.00973 0.00684 0.28034 0.47345 0.10068 0.00416 0.01232 0.00450 0.28032 0.47265 0.09867 0.00656 0.00404 0.01037 0.85341 1.11841 0.54163 0.53722 0.22277 0.45083 0.45137 0.44549 0.44016 0.44418 0.43208 0.15142 0.14292 0.11198 0.00755 0.00766 0.00400 0.00668 0.00549 0.27835 0.47704 0.10525 0.00460 0.01238 0.00473 0.27796 0.47618 0.09143 0.01122 0.00617 0.00456 0.27839 0.47742 0.10643 0.00653 0.00438 0.01081 1.15467 0.87172 0.62382 0.72193 0.77184 0.47014 0.64663 0.63854 0.00928 0.01292 0.02387 1.15467 0.87172 0.62381 0.72186 0.77193 0.47011 0.64648 0.63873 0.00928 0.01291 0.02388 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 C H H C H H C H H H C H H C H H C H H H Te Te -0.522926 0.190819 0.183975 -0.149326 0.124544 0.127380 -0.375251 0.117648 0.132475 0.116036 -0.522929 0.190821 0.183975 -0.149328 0.124542 0.127385 -0.375253 0.117647 0.132475 0.116037 0.054626 0.054626 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 11 14 17 21 22 C C C C C C Te Te -0.148132 0.102598 -0.009092 -0.148133 0.102600 -0.009093 0.054626 0.054626 -0.00000 -3.76516941e-06 -1.71334159e-04 9.40518827e-01 2.41082880e+02 2.77315194e+01 1.49404584e+02 4.18859431e-03 -1.85707959e-03 1.55358639e+02 -10.8918 -6.0809 -0.0002 -0.0002 0.0003 20.8138 23.6033 46.7226 54.6198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7737 46.6002 54.6186 57.8519 66.4649 102.5707 113.7545 166.7569 214.7938 220.3242 254.2754 254.3152 281.1986 281.7770 602.5872 604.3129 744.9097 745.5815 845.6156 847.3359 907.4112 907.5074 1029.5869 1031.5761 1033.4936 1034.5490 1101.3563 1101.4519 1215.5159 1219.3161 1241.8391 1244.0124 1335.0039 1336.0798 1370.1886 1371.0812 1418.4643 1418.6093 1473.9758 1475.3093 1493.1250 1493.1284 1498.1448 1498.1677 1506.7333 1506.8289 3024.0568 3024.1631 3024.4922 3024.5260 3052.4293 3052.4304 3077.2136 3078.3277 3089.7600 3089.8719 3090.4949 3090.5134 3138.3726 3138.9202 4.1187 1.6572 1.6880 4.8020 6.2173 2.4885 2.7159 10.4824 4.2559 5.7286 1.0886 1.0885 3.3541 3.3715 3.6543 3.6509 1.0950 1.0960 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