Gaussian 16 GINC-DALTON-N01 MUMA H_R_uu-scan-C-Ob-ts-disp-f ES64L-G16RevC.01 19-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 96 C1[X(C14H12Cl4N2OPd)] C1[X(C14H12Cl4N2OPd)] RwB97XD Gen FOpt #p opt freq wb97xd/gen scrf=(smd,solvent=dichloromethane) pseudo=read 460.39459999999997 2 1 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;31,25,30,28,29,34,26;24/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;2.5,5+1,6.4,7.2;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdC5H2HClClCl2CHHCl4/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s25s26s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2502236.inp" -scrdir="/home/shared/scratch/" chk=A-2DCM.chk nprocshared=20 mem=40GB #p opt freq wb97xd/gen scrf=(smd,solvent=dichloromethane) pseudo=read 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-58/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 H_R_uu-scan-C-Ob-ts-disp-f 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 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 1 12 12 1 1 1 14 16 106 12 1 1 35 35 35 12 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 105.9032000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 1 0 0 1 1 1 2 0 0 0 1 1 3 3 3 0 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 25 25 25 25 26 29 30 31 31 31 2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 29 30 26 27 28 29 34 34 34 31 32 33 34 1.3933 1.3827 1.3762 1.3938 1.3976 1.3881 1.082 1.4058 1.0847 1.3898 1.0846 1.0834 1.4587 1.3067 1.3303 1.3835 1.35 1.395 1.0838 1.3317 2.1089 1.3877 1.0842 1.3936 1.084 1.0833 2.1347 2.0439 2.05 1.07 1.07 1.76 1.76 1.9742 1.4674 2.0728 1.76 1.07 1.07 1.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 29 26 26 26 27 27 27 28 28 24 24 24 30 30 30 32 32 33 25 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 25 25 25 25 25 25 25 29 29 30 31 31 31 31 31 31 34 34 34 34 6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 30 29 30 27 28 29 28 29 34 29 34 25 34 31 32 33 34 33 34 34 31 29 31 31 124.3783 108.0312 127.5833 119.9739 106.7609 133.2411 116.7974 122.0646 121.1348 121.9993 119.0472 118.9534 121.689 119.1898 119.1169 115.1344 122.1187 122.746 122.9509 122.1146 114.8939 124.6904 112.5393 122.7616 117.7854 120.6254 121.5892 119.4022 115.2652 125.3012 119.4157 119.9918 120.5925 121.4432 116.1669 122.3898 119.1892 121.4023 119.4085 105.3384 144.1979 110.424 104.9473 78.7139 93.5458 90.229 97.5254 109.4712 109.4713 109.4712 109.4712 109.4712 143.2043 109.4712 105.747 124.1834 95.507 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 96.4952 80.9985 100.7002 107.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 14 22 14 22 24 24 24 24 29 30 29 30 30 29 30 29 -1 -1 -2 -2 191.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 187.7544 172.4742 180.4046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 13 13 19 19 14 14 20 20 2 2 7 7 22 22 30 30 14 29 26 27 28 27 28 24 24 24 24 24 30 30 30 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 29 29 30 30 30 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 18 18 18 18 18 18 18 18 24 24 24 24 29 29 29 29 30 30 29 29 29 34 34 34 34 31 31 31 34 34 34 34 34 34 34 34 34 3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 30 22 30 17 21 17 21 15 21 15 21 14 29 14 29 25 34 25 34 31 31 24 24 24 31 31 26 31 32 33 34 25 26 29 25 26 29 25 26 29 -1.8673 179.6886 177.2194 -1.2248 0.6332 -179.698 -178.2708 1.398 0.3037 179.3524 1.6402 -177.7149 179.595 0.2399 1.6661 178.9165 -176.4837 0.7667 -0.3641 179.7877 178.9975 -0.8507 -0.8506 179.9068 178.9977 -0.2449 0.7096 -178.9569 179.9527 0.2862 -179.2018 -0.2499 -1.637 177.3149 176.1278 -2.1562 -1.5984 -179.8824 -176.9083 0.839 178.7563 -1.221 -0.0925 179.9302 -179.2999 2.6301 -0.3247 -178.3947 0.2082 -179.7462 -179.8148 0.2308 0.6244 -179.2834 178.4856 -1.4221 -2.9149 176.4616 179.1454 -1.4781 0.075 -179.9308 -179.9708 0.0234 -0.5044 179.5013 179.3976 -0.5967 -174.5835 -2.1641 2.5869 175.0062 -160.5956 140.5042 18.9998 -39.9004 -155.5553 31.9705 -96.7884 143.2117 23.2117 -160.4299 2.3547 140.3641 41.9032 114.3163 -125.6837 -5.6837 -75.2891 -107.5356 -23.6976 164.7109 132.4644 -143.6975 44.7109 12.4644 96.3024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 111 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00389 0.00641 0.00779 0.01035 0.01299 0.01554 0.01851 0.02039 0.02093 0.02129 0.02150 0.02167 0.02172 0.02185 0.02214 0.02247 0.02260 0.02277 0.02303 0.02321 0.02444 0.02754 0.03104 0.03433 0.03957 0.04826 0.05695 0.05981 0.06292 0.06429 0.07030 0.07579 0.08260 0.09594 0.10687 0.10871 0.12068 0.13042 0.14635 0.15323 0.15865 0.15938 0.15991 0.16019 0.16031 0.16049 0.16278 0.16286 0.17642 0.19350 0.20372 0.21241 0.22046 0.22232 0.22864 0.23505 0.24657 0.25217 0.26363 0.26523 0.27216 0.28139 0.31531 0.32375 0.33172 0.33989 0.35454 0.35461 0.35510 0.35594 0.35631 0.35691 0.36165 0.36551 0.36885 0.37782 0.39077 0.40176 0.42045 0.42537 0.43582 0.44244 0.45314 0.46681 0.46844 0.47144 0.47930 0.48506 0.48675 0.50654 0.55544 0.56250 0.58014 0.62165 0.64940 -3.02083113e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.63629 2.61102 2.60913 2.63366 2.64991 2.62296 2.04283 2.65572 2.04920 2.62469 2.04901 2.04740 2.73550 2.47614 2.48744 2.60617 2.56778 2.63691 2.04825 2.52362 3.83615 2.61880 2.04822 2.63150 2.04347 2.04648 3.78661 4.57508 4.57635 2.05525 2.05654 3.31677 3.46216 9.11023 8.32944 7.10034 3.46377 2.05360 2.05629 3.31284 2.17147 1.89340 2.21832 2.09571 1.84250 2.34493 2.03374 2.13700 2.11242 2.13334 2.07355 2.07629 2.12384 2.08085 2.07848 2.00816 2.12975 2.14528 2.10677 2.17723 1.99903 2.19160 1.94930 2.14203 2.05987 2.09686 2.12644 2.08012 1.99409 2.20895 2.08042 2.09591 2.10683 2.11535 2.05946 2.10835 2.08846 2.12162 2.07311 1.85309 2.47315 1.95511 1.83672 1.41545 1.66748 1.66422 1.53613 1.96572 1.93031 1.85994 1.92858 1.81702 2.07762 1.95906 2.24883 1.89398 1.29565 1.86824 1.85758 1.81397 1.96153 1.96854 1.92891 1.93003 1.47616 0.57090 1.39155 1.60627 3.20361 3.20035 3.19179 3.14192 -0.01502 3.13533 3.12558 -0.00726 0.00495 -3.13813 -3.13546 0.00464 0.00367 -3.13895 0.01338 -3.12108 -3.14001 0.00872 0.00806 -3.05812 -3.12294 0.09407 -0.00322 3.14060 3.13135 -0.00802 -0.00666 3.14011 3.13270 -0.00371 0.00574 -3.13435 -3.14103 0.00207 -3.09861 0.01902 0.02311 3.14074 3.11733 -0.07465 -0.00631 3.08489 -3.12108 0.00173 3.10875 -0.02840 -0.00637 3.13966 -3.10216 0.04693 0.01626 -3.11784 -0.00617 3.14158 3.13090 -0.00453 -0.01336 3.12046 3.11973 -0.02964 -0.06733 3.07758 3.08241 -0.05587 0.00880 -3.13019 -3.13899 0.00521 0.00105 3.14011 -3.13255 0.00651 3.13790 0.04689 0.07444 -3.01656 -2.02952 2.30980 1.11174 -0.83213 -1.46551 1.62589 -1.37236 2.82949 0.74324 -2.93284 0.48721 1.79010 0.61492 0.99208 3.07409 -1.12170 -0.07767 -0.28130 0.25013 -2.15004 -2.35366 -1.82224 1.94077 1.73715 2.26857 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00004 0.00003 -0.00002 -0.00011 -0.00001 0.00009 0.00001 -0.00001 -0.00006 0.00001 0.00003 0.00012 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00016 -0.00048 0.00006 0.00001 -0.00005 0.00011 -0.00002 -0.00042 0.00026 0.00090 0.00021 0.00008 0.00003 0.00008 -0.00667 -0.00744 -0.00619 0.00086 0.00007 -0.00000 0.00008 -0.00004 0.00011 -0.00006 0.00008 -0.00010 0.00002 -0.00007 0.00017 -0.00010 0.00002 -0.00003 0.00002 0.00006 -0.00002 -0.00005 -0.00004 0.00014 -0.00010 -0.00035 0.00033 -0.00000 0.00017 0.00006 -0.00024 0.00007 -0.00005 -0.00003 0.00022 0.00009 -0.00031 0.00012 -0.00001 -0.00011 -0.00006 -0.00000 0.00006 -0.00012 0.00004 0.00008 0.00011 -0.00029 0.00029 -0.00010 0.00002 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0.00039 0.00052 0.00099 0.00254 -0.00071 -0.00085 -0.00085 -0.00099 0.00015 0.00019 0.00032 0.00036 0.00077 0.00062 0.00068 0.00040 0.00086 0.00058 0.00083 0.00312 0.00066 0.00296 -0.00016 -0.00048 0.00011 -0.00020 -0.00040 -0.00017 -0.00008 0.00014 0.00040 0.00035 0.00017 0.00013 -0.00091 -0.00035 0.00048 0.00104 0.00087 -0.00063 -0.00038 -0.00189 -0.00156 -0.00024 0.00064 0.00049 0.00002 -0.00013 -0.00052 0.00117 0.00002 0.00170 -0.00017 -0.00018 -0.00001 -0.00002 0.00009 -0.00038 -0.00182 -0.00229 -0.00120 0.00144 0.00063 0.00328 0.00027 -0.00006 0.00028 -0.00005 -0.00023 0.00009 0.00025 0.00058 -0.00142 -0.00026 0.00095 0.00211 0.00277 0.00258 0.00022 0.00003 0.00050 -0.00050 -0.00060 -0.00096 -0.00100 0.00520 0.00424 -0.00098 0.00533 0.00821 0.00781 0.00815 -0.00645 -0.00596 -0.00774 -0.00651 -0.00603 -0.00780 -0.00591 -0.00543 -0.00720 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00024 0.00018 0.00001 0.00001 0.00007 -0.00009 0.00022 0.00003 0.00053 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00005 -0.00009 0.00002 0.00001 -0.00001 -0.00001 -0.00008 0.00011 0.00004 -0.00002 0.00007 -0.00002 -0.00001 0.00016 -0.00003 -0.00006 0.00004 -0.00004 0.00006 0.00002 -0.00010 -0.00001 -0.00015 -0.00005 0.00007 -0.00007 0.00000 0.00013 -0.00004 -0.00000 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00004 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00006 -0.00010 -0.00009 0.00004 0.00005 0.00007 0.00008 -0.00003 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00009 -0.00000 0.00013 0.00007 0.00020 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00000 -0.00002 -0.00000 -0.00003 -0.00002 0.00006 0.00016 -0.00007 0.00003 -0.00001 -0.00001 0.00017 0.00011 0.00014 0.00035 0.00018 -0.00006 0.00017 0.00032 0.00023 0.00024 -0.00018 -0.00015 -0.00020 -0.00021 -0.00018 -0.00023 -0.00022 -0.00018 -0.00024 2.63630 2.61102 2.60912 2.63367 2.64994 2.62296 2.04282 2.65571 2.04920 2.62469 2.04901 2.04740 2.73550 2.47614 2.48743 2.60618 2.56776 2.63692 2.04826 2.52361 3.83615 2.61881 2.04822 2.63151 2.04347 2.04648 3.78659 4.57484 4.57653 2.05527 2.05655 3.31685 3.46208 9.11045 8.32946 7.10087 3.46379 2.05357 2.05627 3.31282 2.17147 1.89341 2.21831 2.09570 1.84249 2.34495 2.03375 2.13703 2.11239 2.13335 2.07354 2.07629 2.12384 2.08085 2.07848 2.00816 2.12975 2.14527 2.10677 2.17722 1.99904 2.19157 1.94931 2.14205 2.05986 2.09686 2.12646 2.08012 1.99406 2.20898 2.08042 2.09592 2.10683 2.11534 2.05945 2.10836 2.08846 2.12161 2.07312 1.85309 2.47318 1.95510 1.83672 1.41547 1.66753 1.66413 1.53616 1.96573 1.93030 1.85994 1.92850 1.81713 2.07766 1.95904 2.24891 1.89397 1.29564 1.86840 1.85755 1.81391 1.96157 1.96849 1.92897 1.93006 1.47606 0.57088 1.39140 1.60622 3.20368 3.20029 3.19179 3.14206 -0.01506 3.13533 3.12555 -0.00724 0.00498 -3.13810 -3.13545 0.00466 0.00370 -3.13890 0.01341 -3.12106 -3.14004 0.00868 0.00801 -3.05818 -3.12294 0.09406 -0.00323 3.14061 3.13135 -0.00799 -0.00666 3.14011 3.13267 -0.00374 0.00573 -3.13437 -3.14104 0.00205 -3.09868 0.01896 0.02301 3.14065 3.11738 -0.07460 -0.00624 3.08497 -3.12112 0.00166 3.10877 -0.02837 -0.00637 3.13967 -3.10220 0.04695 0.01623 -3.11780 -0.00616 3.14159 3.13090 -0.00453 -0.01332 3.12045 3.11969 -0.02973 -0.06733 3.07771 3.08248 -0.05567 0.00880 -3.13016 -3.13899 0.00524 0.00102 3.14006 -3.13252 0.00651 3.13788 0.04689 0.07441 -3.01658 -2.02945 2.30996 1.11167 -0.83210 -1.46551 1.62588 -1.37219 2.82959 0.74338 -2.93249 0.48739 1.79003 0.61509 0.99240 3.07431 -1.12146 -0.07785 -0.28145 0.24993 -2.15025 -2.35384 -1.82247 1.94056 1.73696 2.26834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001486 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.332404e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 25 25 25 25 26 29 30 31 31 31 2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 29 30 26 27 28 29 34 34 34 31 32 33 34 1.3951 1.3817 1.3807 1.3937 1.4023 1.388 1.081 1.4053 1.0844 1.3889 1.0843 1.0834 1.4476 1.3103 1.3163 1.3791 1.3588 1.3954 1.0839 1.3354 2.03 1.3858 1.0839 1.3925 1.0814 1.083 2.0038 2.421 2.4217 1.0876 1.0883 1.7552 1.8321 4.8209 4.4077 3.7573 1.8329 1.0867 1.0881 1.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 29 26 26 26 27 27 27 28 28 24 24 24 30 30 30 32 32 33 25 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 25 25 25 25 25 25 25 29 29 30 31 31 31 31 31 31 34 34 34 34 6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 30 29 30 27 28 29 28 29 34 29 34 25 34 31 32 33 34 33 34 34 31 29 31 31 124.416 108.4837 127.1002 120.0753 105.5673 134.3548 116.5249 122.4411 121.0327 122.2316 118.8057 118.9627 121.6873 119.2239 119.0882 115.059 122.0256 122.9153 120.709 124.7463 114.536 125.5693 111.6866 122.7293 118.0219 120.1415 121.8361 119.1819 114.2528 126.5637 119.1995 120.0869 120.7126 121.2005 117.9984 120.7995 119.6598 121.5597 118.7804 106.1745 141.7011 112.0198 105.2364 81.099 95.5394 95.3528 88.0139 112.6273 110.5986 106.5669 110.4996 104.1078 119.0387 112.2457 128.8486 108.5172 74.2353 107.0422 106.4312 103.9326 112.3872 112.789 110.5186 110.5827 84.5778 32.7099 79.73 92.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 14 22 14 24 24 24 29 30 29 30 29 30 -1 -1 -2 183.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.3667 182.8759 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 13 13 19 19 14 14 20 20 2 2 7 7 22 22 30 30 14 29 26 27 28 27 28 24 24 24 24 24 30 30 30 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 29 29 30 30 30 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 18 18 18 18 18 18 18 18 24 24 24 24 29 29 29 29 30 30 29 29 29 34 34 34 34 31 31 31 34 34 34 34 34 34 34 34 3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 30 22 30 17 21 17 21 15 21 15 21 14 29 14 29 25 34 25 34 31 31 24 24 24 31 31 26 31 32 33 34 25 26 29 25 26 29 25 26 -0.8605 179.6411 179.0826 -0.4158 0.2836 -179.8018 -179.6487 0.2659 0.2104 -179.8485 0.7664 -178.8246 -179.9094 0.4995 0.4617 -175.2174 -178.9311 5.3898 -0.1844 179.9432 179.4129 -0.4596 -0.3816 179.9153 179.4906 -0.2125 0.3287 -179.5851 -179.9679 0.1184 -177.5375 1.0896 1.324 179.9512 178.6101 -4.2771 -0.3616 176.7512 -178.825 0.099 178.1184 -1.627 -0.3651 179.8894 -177.7408 2.6886 0.9318 -178.6388 -0.3534 179.9993 179.3874 -0.2598 -0.7654 178.7891 178.7471 -1.6983 -3.8577 176.3323 176.6091 -3.2009 0.5041 -179.3465 -179.8509 0.2985 0.0602 179.9149 -179.4819 0.3728 179.7883 2.6869 4.265 -172.8364 -116.2829 132.3417 63.6981 -47.6773 -83.9673 93.1568 -78.6306 162.1177 42.5845 -168.0394 27.9153 102.565 35.2325 56.8421 176.1322 -64.2689 -4.4502 -16.1171 14.3314 -123.1879 -134.8549 -104.4064 111.1982 99.5312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 24 sdd F 1 1.0 1.4720000000e+00 1.0000000000e+00 1 2 3 4 5 6 7 12 13 15 17 18 25 31 8 9 10 11 16 19 20 21 26 27 32 33 6-31g(d,p) 28 29 30 34 23 14 22 6-31+g(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 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 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.4300000 6.1707590 240.22904000 35.17194300 0.00000000 0.00000000 P - G 2 2 11.0800000 5.8295540 170.41727600 28.47213300 0.00000000 0.00000000 D - G 2 2 9.5100000 4.1397810 69.01384500 11.75086200 0.00000000 0.00000000 F - G 2 2 13.2700000 6.6300000 -31.92955400 -5.39821700 0.00000000 0.00000000 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 17 No pseudopotential on this center. 29 17 No pseudopotential on this center. 30 17 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 34 34 34 1.00e+00 60 F Grimme-D2 -0.0267636796 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;31,25,30,28,29,34,26;24/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;2.5,5+1,6.4,7.2;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdC5H2HClClCl2CHHCl4/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s25s26s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.393339 0.000000 2.413438 1.393827 0.000000 2.716180 2.369434 1.388128 0.000000 2.340076 2.761953 2.443618 1.405786 0.000000 1.382743 2.455428 2.871492 2.441387 1.389786 0.000000 2.146637 2.150976 3.528836 4.447022 4.437946 3.498093 0.000000 3.407079 2.171357 1.082018 2.156587 3.425891 3.953266 4.110961 0.000000 3.800531 3.357704 2.136705 1.084674 2.151529 3.409452 5.481426 2.474368 0.000000 3.333354 3.846157 3.412059 2.153995 1.084567 2.138853 5.467242 4.303636 2.459826 0.000000 2.163066 3.436980 3.954793 3.436349 2.175850 1.083443 4.040307 5.036540 4.318274 2.503847 0.000000 3.553956 3.564672 4.905997 5.894259 5.875610 4.852838 1.458741 5.354127 6.915433 6.886163 5.241103 0.000000 4.288051 4.654509 6.039776 6.869714 6.610835 5.410116 2.517789 6.604143 7.931415 7.535140 5.535010 1.383503 0.000000 4.454566 4.057808 5.233053 6.417247 6.664526 5.823650 2.336713 5.416796 7.350642 7.724640 6.361787 1.350018 2.399600 0.000000 5.657199 5.904946 7.266746 8.182692 7.987958 6.802449 3.758249 7.727872 9.228755 8.923680 6.916920 2.378979 1.395016 2.766130 0.000000 4.065552 4.746774 6.131113 6.762990 6.286802 4.982218 2.778790 6.841637 7.845392 7.117313 4.910261 2.148606 1.083829 3.374145 2.169045 0.000000 5.727728 5.388765 6.553086 7.747262 7.973496 7.079006 3.585542 6.685172 8.675234 9.025279 7.540652 2.315439 2.752491 1.331712 2.398783 3.835740 0.000000 6.267934 6.212930 7.488702 8.569739 8.593199 7.536296 4.173876 7.764001 9.561171 9.596372 7.815302 2.721540 2.402753 2.377386 1.387671 3.396724 1.393634 0.000000 6.400736 6.802611 8.183268 9.014616 8.695815 7.438003 4.659215 8.707439 10.078727 9.574511 7.412380 3.368179 2.152562 3.850285 1.084161 2.504751 3.388485 2.152292 0.000000 6.491739 5.961387 6.994395 8.271098 8.649138 7.866852 4.390060 6.963999 9.128895 9.721125 8.414793 3.275944 3.835323 2.054721 3.398777 4.917902 1.084050 2.176223 4.311232 0.000000 7.350873 7.274929 8.530326 9.635397 9.675395 8.615228 5.254407 8.758572 10.616519 10.678379 8.873808 3.804248 3.396198 3.345411 2.160055 4.312468 2.144420 1.083338 2.503913 2.506469 0.000000 2.240036 1.397585 2.562229 3.736010 4.126202 3.576196 1.306654 2.927438 4.666894 5.209239 4.396720 2.430796 3.705903 2.691154 4.808210 4.078323 4.021014 4.935516 5.790415 4.566320 5.974983 0.000000 1.376183 2.241055 3.557412 4.074270 3.664023 2.475293 1.330320 4.411220 5.158143 4.587026 2.803582 2.441511 2.953566 3.582186 4.340845 2.692435 4.738644 5.077116 5.039229 5.628719 6.152537 2.222726 0.000000 4.374556 3.368892 4.090463 5.451245 6.121394 5.702351 2.865474 3.895228 6.190133 7.202105 6.528212 2.949647 4.291821 2.108921 4.869300 5.083513 3.076833 4.382783 5.952786 3.119677 5.220712 2.134682 4.135994 0.000000 6.536044 5.177396 4.935671 6.180849 7.367646 7.559300 5.829988 4.040922 6.393165 8.306725 8.584651 6.241907 7.594530 5.390411 8.137112 8.332579 6.098699 7.476697 9.216451 5.713000 8.138507 4.667847 6.868181 3.364124 0.000000 7.156053 5.786070 5.508625 6.732618 7.949099 8.172734 6.431645 4.579690 6.892444 8.873749 9.205663 6.806655 8.156947 5.901175 8.653840 8.919251 6.540202 7.932598 9.734634 6.073103 8.548222 5.268383 7.489118 3.865241 1.070000 0.000000 6.756986 5.394303 4.915721 6.025887 7.288559 7.644129 6.336766 3.939861 6.085148 8.151579 8.692918 6.899281 8.254733 6.164986 8.883600 8.920621 6.949553 8.302343 9.955873 6.625726 8.998766 5.124308 7.251523 4.155583 1.070000 1.747303 0.000000 7.287358 6.048429 6.097939 7.392857 8.445082 8.432821 6.184272 5.358611 7.731588 9.430456 9.382230 6.237894 7.472191 5.182073 7.755866 8.331947 5.566181 6.901890 8.795346 4.987932 7.395391 5.253841 7.347284 3.559543 1.760000 2.344775 2.344774 0.000000 4.847809 3.498674 3.461021 4.806705 5.870616 5.927899 4.173407 2.755371 5.228822 6.870787 6.933867 4.758408 6.139927 4.124561 6.860232 6.787341 5.091901 6.414292 7.938414 4.985332 7.228099 2.961297 5.172604 2.043900 1.760000 2.344774 2.344774 2.874068 0.000000 6.410412 5.411235 6.013536 7.397432 8.151781 7.749142 4.718036 5.620798 8.040993 9.228074 8.552943 4.309325 5.419141 3.030645 5.495738 6.400654 3.154878 4.519617 6.527293 2.488918 4.992084 4.175082 6.040353 2.050000 3.398929 3.624081 4.402357 2.848259 3.078557 0.000000 7.315604 6.136962 6.412609 7.777082 8.733985 8.564830 5.931837 5.781773 8.236031 9.769820 9.468161 5.784522 6.971907 4.604353 7.131807 7.900508 4.828463 6.174564 8.164338 4.133755 6.603691 5.123800 7.194866 3.115354 2.789463 2.491961 3.842166 2.652435 3.096750 1.760000 0.000000 7.882889 6.767303 7.100745 8.446316 9.356769 9.138759 6.431119 6.516164 8.923263 10.389817 10.006479 6.179279 7.278349 4.998335 7.337595 8.219913 5.074988 6.335070 8.325973 4.335913 6.673189 5.722714 7.689201 3.768152 3.762749 3.281561 4.800652 3.685760 3.955924 2.344774 1.070000 0.000000 8.070150 6.851196 7.032117 8.386992 9.408699 9.302047 6.719550 6.317257 8.776432 10.431513 10.228736 6.558971 7.736157 5.338793 7.835989 8.686526 5.473639 6.807972 8.857607 4.681667 7.157197 5.879224 7.985506 3.855891 2.743766 2.442131 3.684979 2.182961 3.587899 2.344774 1.070000 1.747303 0.000000 6.528933 5.231313 5.200604 6.490831 7.576812 7.631945 5.615154 4.440012 6.815386 8.553192 8.614830 5.900887 7.220618 4.994210 7.697344 7.994674 5.629191 6.996885 8.767783 5.213598 7.629676 4.547494 6.720387 3.047489 1.974189 1.467393 2.902656 2.980093 2.072801 2.874068 1.760000 2.344774 2.344774 0.000000 C14H12Cl4N2OPd(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;31,25,30,28,29,34,26;24/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;2.5,5+1,6.4,7.2;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdC5H2HClClCl2CHHCl4/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s25s26s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624549 0.1733812 0.1119521 -101.83696 -101.82963 -101.76345 -101.75687 -19.42091 -14.58181 -14.56746 -10.48329 -10.47036 -10.44260 -10.42936 -10.41119 -10.41105 -10.39148 -10.37425 -10.37365 -10.36608 -10.34614 -10.34426 -10.33764 -10.33572 -9.72356 -9.71986 -9.65999 -9.65016 -7.47042 -7.46589 -7.46451 -7.45992 -7.45920 -7.45605 -7.40506 -7.39847 -7.39729 -7.39605 -7.38803 -7.38741 -3.71454 -2.40486 -2.40130 -2.34907 -1.31928 -1.21012 -1.15455 -1.11615 -1.10953 -1.03543 -1.02818 -1.01198 -0.97367 -0.96173 -0.90119 -0.89695 -0.89225 -0.83494 -0.82159 -0.81249 -0.77289 -0.76329 -0.75611 -0.71820 -0.71360 -0.69465 -0.68486 -0.67017 -0.66478 -0.65390 -0.65045 -0.64148 -0.63019 -0.62337 -0.62001 -0.61445 -0.59342 -0.58461 -0.58040 -0.57129 -0.56953 -0.56422 -0.55719 -0.54868 -0.54200 -0.52110 -0.51811 -0.50838 -0.50330 -0.49328 -0.49048 -0.48737 -0.47405 -0.47112 -0.46615 -0.45869 -0.44120 -0.43523 -0.42657 -0.41490 -0.37280 -0.36455 -0.35194 -0.34053 -0.11701 -0.06882 -0.02800 -0.01873 -0.00115 0.01944 0.02233 0.02776 0.03806 0.04209 0.04592 0.05007 0.05473 0.06734 0.08862 0.09356 0.09805 0.10308 0.10632 0.11683 0.11798 0.12859 0.13511 0.13667 0.14574 0.15131 0.15433 0.15680 0.16076 0.16585 0.16630 0.17414 0.17936 0.18771 0.19494 0.20229 0.20370 0.20588 0.20779 0.21478 0.22334 0.22749 0.22911 0.23276 0.23697 0.24156 0.24646 0.24723 0.25613 0.25822 0.26589 0.26977 0.27486 0.27710 0.28256 0.28739 0.29069 0.29683 0.30598 0.30772 0.31080 0.31541 0.32151 0.32659 0.34138 0.34473 0.35079 0.36216 0.36937 0.37798 0.38140 0.38947 0.40338 0.40837 0.42661 0.44418 0.45332 0.45993 0.48267 0.52044 0.52573 0.54143 0.54842 0.55649 0.56400 0.56587 0.57375 0.58026 0.59256 0.59466 0.59886 0.60481 0.61007 0.61634 0.62366 0.63117 0.63611 0.63932 0.64177 0.64990 0.65764 0.66110 0.66867 0.66893 0.67567 0.68261 0.68498 0.69199 0.70084 0.70856 0.70949 0.71494 0.72093 0.73645 0.73905 0.74920 0.76303 0.76343 0.76883 0.78484 0.79249 0.79459 0.79744 0.79986 0.82249 0.82589 0.83670 0.83902 0.85284 0.85727 0.86797 0.87007 0.87336 0.88095 0.88238 0.88376 0.89259 0.89863 0.90351 0.90961 0.91161 0.91410 0.92090 0.93005 0.93261 0.94473 0.95080 0.95836 0.97324 0.97437 0.99182 1.00581 1.00907 1.01627 1.02150 1.02529 1.03714 1.04122 1.04970 1.05785 1.06151 1.07665 1.08049 1.08549 1.10238 1.11188 1.12242 1.13041 1.13561 1.14574 1.15323 1.16373 1.16867 1.17989 1.18841 1.19633 1.20077 1.22032 1.22582 1.23216 1.23744 1.24908 1.25522 1.26485 1.28459 1.28663 1.29754 1.31051 1.31546 1.32354 1.33458 1.34562 1.35864 1.36528 1.38149 1.39994 1.41512 1.41913 1.42800 1.43188 1.44181 1.45221 1.45622 1.47692 1.48732 1.52044 1.53118 1.53820 1.54307 1.56275 1.57953 1.59210 1.60885 1.62056 1.66686 1.68763 1.71447 1.73166 1.80351 1.80577 1.81685 1.83326 1.84134 1.84559 1.86067 1.87130 1.89296 1.90907 1.91075 1.92924 1.96347 1.96513 1.97259 1.97479 1.98671 1.99952 2.02245 2.02487 2.03445 2.04450 2.04775 2.06735 2.07884 2.09806 2.12394 2.14013 2.14717 2.15024 2.16473 2.16576 2.17773 2.18726 2.19864 2.21637 2.21739 2.22917 2.25468 2.28786 2.30778 2.31947 2.32737 2.33426 2.33843 2.34097 2.36096 2.37707 2.39374 2.42150 2.42664 2.44364 2.45070 2.47071 2.47236 2.48972 2.50487 2.52032 2.52560 2.53311 2.54180 2.54397 2.55320 2.55595 2.56357 2.57897 2.58530 2.59153 2.59653 2.60113 2.60652 2.61198 2.61425 2.62002 2.65937 2.66882 2.66953 2.67801 2.69339 2.70325 2.71350 2.73736 2.74430 2.76921 2.77672 2.79833 2.81284 2.81393 2.84437 2.85991 2.90220 2.91593 2.93725 2.95651 2.99363 3.01786 3.05713 3.07218 3.10731 3.16923 3.21733 3.24817 3.28115 3.29761 3.32316 3.32791 3.33045 3.35412 3.37829 3.40620 3.42360 3.47882 3.48141 3.50721 3.55779 3.58967 3.93979 3.95718 40.13049 40.88365 40.98020 52.32269 1-A. 2.6002 5.1489 -1.2851 5.9096 -69.4521 -73.9850 -164.7334 -8.6311 -6.9639 -0.2127 33.2714 28.7385 -62.0099 -8.6311 -6.9639 -0.2127 29.4590 163.8723 -8.6237 -63.1935 -31.5841 -24.4362 40.9211 10.2339 13.4107 -5.2021 -4939.3566 -2818.1089 -532.9267 154.5241 -126.9700 -219.7005 25.8828 -7.5783 -7.0094 -1257.5742 -1215.4640 -898.0447 -20.6709 -10.4773 -13.0886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;25,28,29;31,30,34;24/E:;2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdCHHClCl2Cl2CHHCl/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395067 0.000000 2.416034 1.393672 0.000000 2.712932 2.365732 1.388013 0.000000 2.337486 2.760555 2.445873 1.405346 0.000000 1.381691 2.456456 2.875234 2.440235 1.388929 0.000000 2.143403 2.169558 3.549755 4.456018 4.437351 3.490058 0.000000 3.411059 2.174231 1.081017 2.154585 3.425723 3.956068 4.142587 0.000000 3.797028 3.353092 2.133765 1.084388 2.151000 3.408127 5.492073 2.467935 0.000000 3.330572 3.844455 3.413465 2.153737 1.084287 2.137545 5.464092 4.301921 2.459828 0.000000 2.161156 3.437440 3.958529 3.436346 2.176785 1.083438 4.022469 5.039407 4.318631 2.505089 0.000000 3.553688 3.559291 4.900524 5.887647 5.872818 4.853332 1.447565 5.352252 6.907982 6.884185 5.242191 0.000000 4.330252 4.677362 6.062091 6.900125 6.654562 5.460960 2.513954 6.621233 7.959958 7.583433 5.592744 1.379126 0.000000 4.422222 4.006072 5.174554 6.362319 6.621910 5.793177 2.322823 5.357657 7.291721 7.683961 6.340011 1.358809 2.403071 0.000000 5.692895 5.912011 7.270032 8.199428 8.025767 6.851956 3.752145 7.720980 9.241815 8.969192 6.981030 2.378515 1.395393 2.770795 0.000000 4.133157 4.794615 6.182144 6.824120 6.361293 5.061957 2.775983 6.886476 7.905968 7.197131 4.996265 2.139627 1.083886 3.375404 2.171988 0.000000 5.708125 5.340405 6.492139 7.694920 7.941548 7.064352 3.574812 6.615220 8.615628 8.997074 7.540029 2.323645 2.755675 1.335444 2.401978 3.838827 0.000000 6.270428 6.183963 7.450215 8.543680 8.590379 7.549536 4.158693 7.714076 9.528776 9.600138 7.845103 2.719408 2.398821 2.376820 1.385807 3.394932 1.392530 0.000000 6.453911 6.823131 8.201697 9.051022 8.757271 7.510979 4.655477 8.712791 10.112043 9.646829 7.503915 3.366922 2.153672 3.854658 1.083872 2.510554 3.390677 2.151632 0.000000 6.476671 5.919393 6.936102 8.219789 8.617810 7.853793 4.397337 6.895777 9.068646 9.692113 8.414534 3.295768 3.836777 2.075715 3.387819 4.919595 1.081357 2.156512 4.294370 0.000000 7.352883 7.239605 8.482130 9.602682 9.671233 8.630472 5.238124 8.694485 10.575500 10.682391 8.909917 3.801589 3.393767 3.341261 2.159676 4.313708 2.136360 1.082952 2.506199 2.467707 0.000000 2.227686 1.402273 2.577053 3.741837 4.123787 3.566190 1.310318 2.955286 4.675344 5.206200 4.380884 2.397844 3.684160 2.622465 4.771435 4.072947 3.954335 4.874774 5.760146 4.518552 5.908551 0.000000 1.380693 2.252520 3.568533 4.077171 3.663681 2.473229 1.316295 4.426543 5.160953 4.584852 2.795064 2.449498 3.000376 3.575579 4.385563 2.753637 4.746721 5.099219 5.095571 5.643314 6.176460 2.209532 0.000000 4.229872 3.223636 3.958136 5.313493 5.975212 5.555428 2.775054 3.792401 6.060424 7.055775 6.381564 2.869384 4.206976 2.030005 4.792738 4.994170 3.022293 4.316031 5.875668 3.126503 5.158566 2.003789 4.016085 0.000000 6.228258 4.871164 4.559594 5.769119 6.964403 7.200801 5.697540 3.666562 5.959798 7.883953 8.231239 6.169084 7.508331 5.368322 8.086506 8.212979 6.115111 7.468357 9.158744 5.812766 8.147040 4.499177 6.645245 3.469199 0.000000 7.043813 5.702996 5.521367 6.776708 7.945894 8.100331 6.253013 4.652534 6.996272 8.892078 9.111437 6.509606 7.811473 5.525002 8.219985 8.615299 6.061847 7.436207 9.286150 5.575984 7.995746 5.133244 7.317599 3.726641 1.087593 0.000000 6.632325 5.260518 4.660243 5.709520 7.009667 7.449085 6.412003 3.649016 5.699136 7.837532 8.511836 7.039603 8.396249 6.334572 9.058749 9.034414 7.151316 8.499878 10.131816 6.879921 9.206934 5.150494 7.234971 4.383085 1.088274 1.810509 0.000000 5.914084 4.722904 4.597003 5.736756 6.763483 6.876434 5.360020 3.950009 6.039020 7.677290 7.830519 5.792353 7.026952 5.125917 7.607384 7.678365 5.857840 7.086309 8.627171 5.677845 7.775536 4.335258 6.238153 3.616727 1.755161 2.367830 2.367016 0.000000 5.039484 3.670187 3.489522 4.793248 5.915999 6.059835 4.527671 2.704750 5.138432 6.887397 7.083738 5.118339 6.494229 4.447526 7.197223 7.143702 5.382283 6.716183 8.276946 5.261278 7.503629 3.283547 5.455281 2.421029 1.832098 2.382383 2.347956 2.978575 0.000000 6.649464 5.613612 6.156545 7.542516 8.337177 7.975647 5.028591 5.721234 8.152170 9.408339 8.795997 4.611749 5.686939 3.306760 5.709500 6.679627 3.340230 4.681642 6.725403 2.624779 5.086389 4.423598 6.328534 2.421702 3.697274 3.214508 4.714125 4.180214 3.364466 0.000000 7.368808 6.413790 6.970823 8.307676 9.056825 8.667000 5.749818 6.571086 8.913149 10.107932 9.443255 5.257291 6.199575 4.045054 6.116550 7.175620 3.924437 5.081657 7.056240 3.235547 5.367607 5.259132 6.996093 3.438920 4.971658 4.443675 5.836863 5.816560 4.202146 1.832948 0.000000 7.079852 6.295734 7.032889 8.330831 8.926718 8.391002 5.330828 6.794669 9.034258 9.978484 9.074784 4.672924 5.463360 3.547648 5.300312 6.431003 3.305773 4.310706 6.189036 2.766403 4.593327 5.072665 6.544011 3.454034 5.677538 5.281184 6.578282 6.352795 4.709320 2.380658 1.086721 0.000000 8.416786 7.446531 7.973184 9.323591 10.106482 9.725813 6.748295 7.516524 9.897722 11.159897 10.502971 6.159356 7.020345 4.890991 6.774218 8.035107 4.548831 5.613237 7.656261 3.687633 5.709303 6.275029 8.015795 4.384301 5.516324 4.809726 6.366307 6.362717 5.020028 2.346107 1.088139 1.811371 0.000000 7.336444 6.283792 6.569643 7.818246 8.681382 8.499657 6.123124 6.062941 8.281466 9.667767 9.344960 5.998135 7.072782 4.989468 7.255181 7.923345 5.238080 6.424346 8.224086 4.757422 6.858826 5.412289 7.235305 3.877638 4.820926 4.407749 5.433135 6.077592 3.757337 2.980039 1.753078 2.364268 2.366134 0.000000 C14H12Cl4N2OPd(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;25,28,29;31,30,34;24/E:;2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdCHHClCl2Cl2CHHCl/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137442 0.1637417 0.1165935 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 464 464 464 464 464 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 463 463 463 463 463 MxSgAt= 34 MxSgA2= 34. 1 1.02298829e+00 2.02573318e+00 -5.05599391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 6 6 1 1 1 1 6 6 7 6 1 6 6 1 1 1 7 8 46 6 1 1 17 17 17 6 1 1 17 0.000035551 -0.000103182 -0.000626758 0.004500468 -0.002143062 -0.002883049 0.000701803 -0.001795786 0.000354287 -0.000051222 0.000000720 0.000319127 -0.000622217 0.000117011 -0.000118443 0.000168970 -0.000201302 -0.000038434 -0.002093371 0.007846191 0.004612714 0.000900707 -0.000524401 0.000439936 -0.000354364 -0.000018345 0.000025038 -0.000112818 -0.000035276 0.000067517 -0.000153315 -0.000117955 -0.000004082 0.008492673 0.002143944 -0.001122859 -0.000675814 -0.002298464 -0.000729995 0.003012607 -0.011177931 -0.000585256 0.000034123 -0.000077063 -0.000240587 0.000156467 -0.000300968 -0.000491321 -0.003198832 0.000882418 0.001018173 -0.000019706 -0.001676128 -0.001378519 0.000014005 -0.000356144 0.000077033 -0.004716514 0.004168544 0.003393201 0.000390888 -0.000429045 -0.000204399 -0.009131741 -0.002066478 0.000558655 -0.004761215 -0.006220085 -0.000680702 0.020055534 0.141735185 0.057249302 -0.008123737 0.034986804 -0.191276268 0.007914308 -0.013395755 -0.102565793 0.009140569 0.020870123 -0.022972180 0.004300805 0.007549498 -0.060389265 0.143352990 0.120560737 -0.158025198 -0.094123607 -0.043170073 0.018744386 0.011346899 -0.043205748 0.022518790 -0.002903752 -0.000091215 0.016420183 -0.007903953 -0.005236325 -0.001446627 -0.075573190 -0.206220443 0.419981392 0.419981392 0.060744286 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -2693.54210808817 -2693.54218284858 -0.000074760404 -2693.54218859447 -0.000005745890 -2693.54218891816 -0.000000323693 -2693.54218900150 -0.000000083344 -2693.54218901173 -0.000000010230 -2693.54218901580 -0.000000004065 -2693.54218901700 -0.000000001201 -2693.54218901739 -0.000000000388 -2693.54218901740 -0.000000000017 -2693.54218901749 -0.000000000082 -2693.54218902 11 2.605451400438e+03 -1.166588245117e+04 3.674109681464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368256247 LenY= 5368036755 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 /home/support/apps/apps/gaussian/g16/l716.exe) PT366057.600S 2023-12-20T03:59:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H C C N C H C C H H H N O Pd C H H Cl Cl Cl C H H Cl 0.292203 0.252416 -0.146932 -0.148097 -0.147687 -0.166484 0.576961 0.194007 0.184106 0.187598 0.210373 0.266732 -0.121461 -0.523126 -0.107054 0.241399 0.078508 -0.130246 0.225117 0.206109 0.224617 -0.740886 -0.435395 1.043866 -0.565159 0.271383 0.304592 0.098904 0.003928 0.089105 -0.499297 0.339100 0.314648 0.126153 2.00000 -101.80680 -101.80289 -101.75715 -101.75632 -19.42739 -14.59160 -14.57975 -10.48886 -10.46448 -10.46232 -10.43265 -10.41544 -10.41438 -10.39721 -10.37746 -10.37692 -10.36862 -10.34828 -10.34654 -10.33945 -10.33766 -9.68966 -9.68552 -9.64148 -9.64086 -7.43628 -7.43233 -7.43023 -7.42701 -7.42616 -7.42267 -7.38996 -7.38936 -7.37969 -7.37903 -7.37893 -7.37827 -3.69416 -2.38015 -2.37677 -2.33065 -1.32849 -1.16003 -1.12220 -1.07127 -1.06625 -1.01671 -0.99546 -0.99311 -0.97779 -0.96633 -0.90544 -0.89797 -0.82635 -0.81767 -0.81582 -0.81378 -0.77952 -0.76617 -0.75966 -0.70392 -0.67083 -0.66069 -0.65834 -0.64765 -0.63591 -0.63418 -0.62624 -0.60898 -0.60467 -0.59883 -0.59809 -0.59274 -0.58570 -0.58310 -0.57403 -0.56933 -0.56765 -0.55360 -0.53271 -0.52205 -0.51918 -0.51570 -0.50785 -0.49687 -0.49057 -0.48457 -0.48398 -0.47359 -0.46825 -0.45934 -0.45443 -0.44951 -0.44160 -0.43884 -0.43538 -0.42537 -0.41915 -0.41878 -0.36745 -0.35476 -0.11672 -0.07513 -0.02349 -0.01365 -0.00174 0.01953 0.02494 0.03527 0.03780 0.04528 0.04828 0.05503 0.06516 0.06965 0.08428 0.09004 0.09990 0.10620 0.11133 0.11255 0.12078 0.12791 0.13339 0.13629 0.14195 0.14816 0.15057 0.15460 0.15815 0.16378 0.16662 0.16885 0.17309 0.17841 0.18253 0.19139 0.19539 0.20130 0.20468 0.20866 0.21126 0.21939 0.22489 0.22805 0.22898 0.23715 0.23946 0.24460 0.24648 0.25113 0.25481 0.26043 0.26502 0.26857 0.27673 0.28131 0.28800 0.29416 0.29812 0.30773 0.31304 0.31855 0.32307 0.32537 0.33466 0.34471 0.35484 0.35953 0.36438 0.37654 0.38874 0.39971 0.41726 0.41941 0.43239 0.44111 0.45859 0.46731 0.48279 0.53259 0.54259 0.55014 0.56475 0.57999 0.58417 0.58740 0.59352 0.59504 0.60520 0.61748 0.61975 0.62202 0.62619 0.63482 0.63738 0.64131 0.64476 0.64990 0.65449 0.65767 0.66247 0.66892 0.67298 0.68191 0.68352 0.69098 0.69430 0.69756 0.70484 0.71134 0.71678 0.71787 0.72761 0.72968 0.73625 0.74460 0.74584 0.76068 0.76642 0.77101 0.77804 0.78318 0.79626 0.81146 0.81834 0.83268 0.83805 0.84644 0.85167 0.85589 0.86507 0.87197 0.87585 0.87833 0.87875 0.88167 0.88734 0.89535 0.89712 0.90383 0.90474 0.91134 0.92025 0.92639 0.92728 0.93613 0.94285 0.94830 0.96143 0.96332 0.97219 0.98018 0.98565 0.99212 0.99662 1.01054 1.01282 1.02219 1.02832 1.03049 1.03599 1.04759 1.05774 1.06750 1.08139 1.08758 1.09487 1.09979 1.11125 1.11719 1.12581 1.13227 1.13909 1.15193 1.16364 1.17036 1.17530 1.18763 1.20088 1.20610 1.20807 1.21743 1.22623 1.23907 1.25140 1.25527 1.26120 1.27487 1.28073 1.30752 1.31399 1.31832 1.33416 1.34137 1.36071 1.37984 1.39404 1.39654 1.41334 1.41716 1.42396 1.43838 1.44132 1.45222 1.45448 1.47359 1.48458 1.50841 1.51952 1.52479 1.54170 1.54489 1.56823 1.57444 1.60714 1.63111 1.65568 1.68828 1.69682 1.73544 1.80888 1.82446 1.83023 1.83978 1.84390 1.87011 1.89238 1.90216 1.90794 1.93310 1.94326 1.96424 1.96786 1.97299 1.98810 1.99790 2.00906 2.02087 2.03321 2.04426 2.05269 2.06045 2.07860 2.08915 2.09378 2.09837 2.11730 2.12179 2.13029 2.13879 2.15867 2.16719 2.16948 2.17209 2.20906 2.21543 2.24739 2.28489 2.29713 2.29945 2.31562 2.32396 2.32904 2.33354 2.35325 2.37236 2.39803 2.41849 2.42551 2.44256 2.44529 2.46838 2.47171 2.48060 2.49857 2.50995 2.51354 2.51703 2.52234 2.53796 2.55101 2.55299 2.55579 2.56358 2.57198 2.58838 2.59471 2.60621 2.61317 2.61661 2.62149 2.63676 2.63931 2.65834 2.66895 2.67755 2.69638 2.69961 2.72092 2.73375 2.74502 2.77089 2.78551 2.78739 2.80115 2.80632 2.81155 2.82054 2.83427 2.90268 2.90754 2.95946 2.99067 3.00524 3.05556 3.06345 3.10828 3.18138 3.21389 3.25145 3.27545 3.29635 3.30928 3.31109 3.32166 3.32934 3.38261 3.40807 3.42267 3.45100 3.45432 3.47819 3.55373 3.59183 3.93806 3.95736 40.18208 40.96043 41.04347 52.19175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H C C N C H C C H H H N O Pd C H H Cl Cl Cl C H H Cl 0.281641 0.266816 -0.135923 -0.147004 -0.146172 -0.163268 0.599252 0.191950 0.186957 0.189908 0.213316 0.281974 -0.116192 -0.610764 -0.105059 0.243863 0.086546 -0.129363 0.228209 0.218209 0.226874 -0.941535 -0.434615 1.277795 -0.458225 0.309084 0.313248 0.065596 -0.000025 -0.022099 -0.452199 0.302785 0.312757 0.065661 2.00000 1.36406383e+00 2.65762787e+00 2.24182127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4671 6.7550 0.5698 7.6142 -77.3441 -68.6526 -161.0113 6.3407 6.0883 3.6875 24.9919 33.6834 -58.6753 6.3407 6.0883 3.6875 -4.9462 143.1377 9.9442 33.9051 6.8744 -47.8975 32.3449 -0.7731 52.5625 -17.8579 -4297.6134 -2683.0727 -1395.8097 224.2713 132.4326 -36.9254 137.4370 -38.9307 -12.5947 -1442.7792 -1264.1947 -978.6533 14.0929 89.8015 -5.9370 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2693.542189 7.595E-9 1.872E-5 15.0612312,6.398812,-21.4600432,8.4214594,-24.7131953,21.0264703 C01[X(C14H12Cl4N2O1Pd1)] -2.5591252 0.5207573 1.4675162 -0.000011642 0.000011321 -0.000027064 0.000000495 -0.000003167 -0.000014943 -0.000004352 -0.000006101 -0.000008553 -0.000004300 0.000001749 -0.000015725 -0.000008057 0.000004804 -0.000033157 -0.000007012 0.000008289 -0.000035962 0.000009699 0.000009003 -0.000001051 -0.000001693 -0.000007759 -0.000003920 -0.000006442 -0.000003549 -0.000019750 -0.000008585 0.000007574 -0.000039658 -0.000006138 0.000015745 -0.000043529 -0.000003826 -0.000002007 -0.000014278 0.000002970 0.000013287 -0.000016180 -0.000004689 0.000004630 0.000000775 -0.000000715 0.000014127 -0.000012047 -0.000000683 0.000018628 -0.000028876 0.000007969 0.000001794 0.000005638 -0.000002146 0.000001579 0.000001803 -0.000001781 0.000014350 -0.000017451 0.000002420 -0.000003448 0.000019009 0.000002347 0.000007832 0.000002709 -0.000008218 -0.000007418 -0.000011644 -0.000003314 0.000014150 -0.000029971 0.000037972 0.000000765 0.000005592 0.000017021 -0.000029196 0.000048593 -0.000005725 -0.000036615 0.000036716 -0.000001948 -0.000034539 0.000015125 -0.000006799 -0.000024571 0.000009838 -0.000023753 0.000012414 0.000025169 -0.000011681 -0.000022406 0.000024110 0.000012749 0.000001912 0.000064945 0.000007817 -0.000003513 0.000024138 0.000018218 0.000011771 0.000046346 0.000013823 0.000008563 0.000043253 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;25,28,29;31,30,34;24/E:;2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdCHHClCl2Cl2CHHCl/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DALTON-N01 MUMA H_R_uu-scan-C-Ob-ts-disp-f ES64L-G16RevC.01 96 C1[X(C14H12Cl4N2OPd)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBasFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;25,28,29;31,30,34;24/E:;2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdCHHClCl2Cl2CHHCl/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; H_R_uu-scan-C-Ob-ts-disp-f Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 1 12 12 1 1 1 14 16 106 12 1 1 35 35 35 12 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 105.9032000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 1 0 0 1 1 1 2 0 0 0 1 1 3 3 3 0 1 1 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 237.3600000 3.6000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 14.2400000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "A-2DCM.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 25 25 25 25 26 29 30 31 31 31 2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 29 30 26 27 28 29 34 34 34 31 32 33 34 1.3951 1.3817 1.3807 1.3937 1.4023 1.388 1.081 1.4053 1.0844 1.3889 1.0843 1.0834 1.4476 1.3103 1.3163 1.3791 1.3588 1.3954 1.0839 1.3354 2.03 1.3858 1.0839 1.3925 1.0814 1.083 2.0038 2.421 2.4217 1.0876 1.0883 1.7552 1.8321 4.8209 4.4077 3.7573 1.8329 1.0867 1.0881 1.7531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 29 26 26 26 27 27 27 28 28 24 24 24 30 30 30 32 32 33 25 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 25 25 25 25 25 25 25 29 29 30 31 31 31 31 31 31 34 34 34 34 6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 30 29 30 27 28 29 28 29 34 29 34 25 34 31 32 33 34 33 34 34 31 29 31 31 124.416 108.4837 127.1002 120.0753 105.5673 134.3548 116.5249 122.4411 121.0327 122.2316 118.8057 118.9627 121.6873 119.2239 119.0882 115.059 122.0256 122.9153 120.709 124.7463 114.536 125.5693 111.6866 122.7293 118.0219 120.1415 121.8361 119.1819 114.2528 126.5637 119.1995 120.0869 120.7126 121.2005 117.9984 120.7995 119.6598 121.5597 118.7804 106.1745 141.7011 112.0198 105.2364 81.099 95.5394 95.3528 88.0139 112.6273 110.5986 106.5669 110.4996 104.1078 119.0387 112.2457 128.8486 108.5172 74.2353 107.0422 106.4312 103.9326 112.3872 112.789 110.5186 110.5827 84.5778 32.7099 79.73 92.0322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 14 22 14 22 24 24 24 24 29 30 29 30 30 29 30 29 -1 -1 -2 -2 183.5533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3667 182.8759 180.019 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 13 13 19 19 14 14 20 20 2 2 7 7 22 22 30 30 14 29 26 27 28 27 28 24 24 24 24 24 30 30 30 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 29 29 30 30 30 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 18 18 18 18 18 18 18 18 24 24 24 24 29 29 29 29 30 30 29 29 29 34 34 34 34 31 31 31 34 34 34 34 34 34 34 34 34 3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 30 22 30 17 21 17 21 15 21 15 21 14 29 14 29 25 34 25 34 31 31 24 24 24 31 31 26 31 32 33 34 25 26 29 25 26 29 25 26 29 -0.8605 179.6411 179.0826 -0.4158 0.2836 -179.8018 -179.6487 0.2659 0.2104 -179.8485 0.7664 -178.8246 -179.9094 0.4995 0.4617 -175.2174 -178.9311 5.3898 -0.1844 179.9432 179.4129 -0.4596 -0.3816 179.9153 179.4906 -0.2125 0.3287 -179.5851 -179.9679 0.1184 -177.5375 1.0896 1.324 179.9512 178.6101 -4.2771 -0.3616 176.7512 -178.825 0.099 178.1184 -1.627 -0.3651 179.8894 -177.7408 2.6886 0.9318 -178.6388 -0.3534 179.9993 179.3874 -0.2598 -0.7654 178.7891 178.7471 -1.6983 -3.8577 176.3323 176.6091 -3.2009 0.5041 -179.3465 -179.8509 0.2985 0.0602 179.9149 -179.4819 0.3728 179.7883 2.6869 4.265 -172.8364 -116.2829 132.3417 63.6981 -47.6773 -83.9673 93.1568 -78.6306 162.1177 42.5845 -168.0394 27.9153 102.565 35.2325 56.8421 176.1322 -64.2689 -4.4502 -16.1171 14.3314 -123.1879 -134.8549 -104.4064 111.1982 99.5312 129.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00279 0.00487 0.00587 0.00951 0.01103 0.01303 0.01522 0.01644 0.01739 0.01749 0.01803 0.01847 0.02101 0.02164 0.02275 0.02457 0.02566 0.02619 0.02821 0.02896 0.03114 0.03154 0.03261 0.03327 0.03687 0.03896 0.04090 0.04467 0.05171 0.05516 0.05758 0.06050 0.06492 0.06847 0.07818 0.08384 0.09242 0.09466 0.10461 0.10538 0.10746 0.10815 0.11445 0.11919 0.11999 0.12260 0.12411 0.12931 0.13455 0.14100 0.14878 0.15297 0.15424 0.16959 0.18037 0.18117 0.19249 0.19444 0.19495 0.19809 0.21501 0.22370 0.22403 0.25401 0.25496 0.26997 0.27630 0.29501 0.34084 0.34767 0.34984 0.36384 0.36496 0.36852 0.36984 0.37180 0.37290 0.37325 0.37373 0.37532 0.37644 0.38216 0.38806 0.40735 0.41931 0.43843 0.44216 0.45142 0.47630 0.49503 0.50319 0.50915 0.52708 0.55243 0.55807 Angle between quadratic step and forces= 60.74 degrees. 1 2 0.00038895 0.00000010 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.63629 2.61102 2.60913 2.63366 2.64991 2.62296 2.04283 2.65572 2.04920 2.62469 2.04901 2.04740 2.73550 2.47614 2.48744 2.60617 2.56778 2.63691 2.04825 2.52362 3.83615 2.61880 2.04822 2.63150 2.04347 2.04648 3.78661 4.57508 4.57635 2.05525 2.05654 3.31677 3.46216 9.11023 8.32944 7.10034 3.46377 2.05360 2.05629 3.31284 2.17147 1.89340 2.21832 2.09571 1.84250 2.34493 2.03374 2.13700 2.11242 2.13334 2.07355 2.07629 2.12384 2.08085 2.07848 2.00816 2.12975 2.14528 2.10677 2.17723 1.99903 2.19160 1.94930 2.14203 2.05987 2.09686 2.12644 2.08012 1.99409 2.20895 2.08042 2.09591 2.10683 2.11535 2.05946 2.10835 2.08846 2.12162 2.07311 1.85309 2.47315 1.95511 1.83672 1.41545 1.66748 1.66422 1.53613 1.96572 1.93031 1.85994 1.92858 1.81702 2.07762 1.95906 2.24883 1.89398 1.29565 1.86824 1.85758 1.81397 1.96153 1.96854 1.92891 1.93003 1.47616 0.57090 1.39155 1.60627 3.20361 3.20035 3.19179 3.14192 -0.01502 3.13533 3.12558 -0.00726 0.00495 -3.13813 -3.13546 0.00464 0.00367 -3.13895 0.01338 -3.12108 -3.14001 0.00872 0.00806 -3.05812 -3.12294 0.09407 -0.00322 3.14060 3.13135 -0.00802 -0.00666 3.14011 3.13270 -0.00371 0.00574 -3.13435 -3.14103 0.00207 -3.09861 0.01902 0.02311 3.14074 3.11733 -0.07465 -0.00631 3.08489 -3.12108 0.00173 3.10875 -0.02840 -0.00637 3.13966 -3.10216 0.04693 0.01626 -3.11784 -0.00617 3.14158 3.13090 -0.00453 -0.01336 3.12046 3.11973 -0.02964 -0.06733 3.07758 3.08241 -0.05587 0.00880 -3.13019 -3.13899 0.00521 0.00105 3.14011 -3.13255 0.00651 3.13790 0.04689 0.07444 -3.01656 -2.02952 2.30980 1.11174 -0.83213 -1.46551 1.62589 -1.37236 2.82949 0.74324 -2.93284 0.48721 1.79010 0.61492 0.99208 3.07409 -1.12170 -0.07767 -0.28130 0.25013 -2.15004 -2.35366 -1.82224 1.94077 1.73715 2.26857 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00056 0.00052 0.00003 0.00002 0.00007 -0.00008 0.00062 0.00017 0.00138 0.00008 -0.00004 -0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00004 -0.00009 0.00004 -0.00004 -0.00001 0.00002 -0.00005 0.00012 0.00003 -0.00004 0.00010 0.00005 0.00004 0.00027 0.00002 -0.00010 0.00002 -0.00002 0.00006 0.00002 -0.00013 -0.00002 -0.00014 -0.00014 0.00008 -0.00005 -0.00004 0.00020 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00007 0.00002 0.00007 0.00004 0.00008 -0.00003 -0.00018 -0.00004 -0.00020 -0.00000 0.00003 -0.00005 -0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00017 -0.00021 -0.00014 -0.00004 0.00004 0.00014 0.00016 -0.00003 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00006 0.00014 -0.00004 0.00016 0.00000 0.00005 0.00001 0.00005 -0.00003 -0.00007 -0.00003 -0.00007 0.00021 0.00019 0.00005 0.00003 0.00009 0.00036 -0.00011 0.00015 0.00003 0.00006 0.00016 0.00013 0.00014 0.00026 -0.00012 0.00005 0.00009 0.00021 0.00014 0.00011 -0.00010 -0.00007 -0.00008 -0.00017 -0.00015 -0.00016 -0.00020 -0.00017 -0.00018 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00056 0.00052 0.00003 0.00002 0.00007 -0.00008 0.00062 0.00017 0.00138 0.00008 -0.00004 -0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00004 -0.00009 0.00004 -0.00004 -0.00001 0.00002 -0.00005 0.00012 0.00003 -0.00004 0.00010 0.00005 0.00004 0.00027 0.00002 -0.00010 0.00002 -0.00002 0.00006 0.00002 -0.00013 -0.00002 -0.00014 -0.00014 0.00008 -0.00005 -0.00004 0.00020 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00007 0.00002 0.00007 0.00004 0.00008 -0.00003 -0.00018 -0.00004 -0.00020 -0.00000 0.00003 -0.00005 -0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00017 -0.00021 -0.00014 -0.00004 0.00004 0.00014 0.00016 -0.00003 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00006 0.00014 -0.00004 0.00016 0.00000 0.00005 0.00001 0.00005 -0.00003 -0.00007 -0.00003 -0.00007 0.00021 0.00019 0.00005 0.00003 0.00009 0.00036 -0.00011 0.00015 0.00003 0.00006 0.00016 0.00013 0.00014 0.00026 -0.00012 0.00005 0.00009 0.00021 0.00014 0.00011 -0.00010 -0.00007 -0.00008 -0.00017 -0.00015 -0.00016 -0.00020 -0.00017 -0.00018 2.63631 2.61102 2.60912 2.63366 2.64993 2.62297 2.04283 2.65571 2.04920 2.62469 2.04901 2.04741 2.73551 2.47616 2.48743 2.60618 2.56777 2.63692 2.04826 2.52361 3.83616 2.61880 2.04822 2.63150 2.04347 2.04648 3.78656 4.57452 4.57687 2.05528 2.05656 3.31684 3.46209 9.11085 8.32961 7.10171 3.46385 2.05357 2.05626 3.31281 2.17147 1.89341 2.21830 2.09570 1.84248 2.34496 2.03374 2.13703 2.11239 2.13335 2.07354 2.07629 2.12384 2.08085 2.07848 2.00816 2.12975 2.14527 2.10676 2.17723 1.99904 2.19158 1.94931 2.14204 2.05986 2.09686 2.12646 2.08012 1.99406 2.20897 2.08043 2.09593 2.10681 2.11535 2.05947 2.10835 2.08845 2.12161 2.07312 1.85309 2.47316 1.95511 1.83672 1.41546 1.66752 1.66413 1.53618 1.96568 1.93030 1.85996 1.92854 1.81714 2.07764 1.95902 2.24893 1.89403 1.29569 1.86850 1.85759 1.81387 1.96155 1.96851 1.92897 1.93005 1.47603 0.57088 1.39142 1.60613 3.20369 3.20031 3.19175 3.14213 -0.01506 3.13528 3.12560 -0.00725 0.00498 -3.13809 -3.13550 0.00461 0.00368 -3.13888 0.01340 -3.12101 -3.13997 0.00880 0.00803 -3.05830 -3.12298 0.09387 -0.00322 3.14064 3.13130 -0.00803 -0.00666 3.14011 3.13266 -0.00375 0.00573 -3.13437 -3.14104 0.00204 -3.09858 0.01900 0.02294 3.14053 3.11719 -0.07469 -0.00627 3.08503 -3.12093 0.00170 3.10869 -0.02841 -0.00638 3.13970 -3.10213 0.04698 0.01625 -3.11782 -0.00616 3.14159 3.13087 -0.00457 -0.01333 3.12049 3.11973 -0.02963 -0.06739 3.07772 3.08237 -0.05570 0.00880 -3.13014 -3.13898 0.00526 0.00102 3.14004 -3.13258 0.00643 3.13811 0.04708 0.07449 -3.01654 -2.02943 2.31015 1.11163 -0.83197 -1.46548 1.62596 -1.37220 2.82962 0.74338 -2.93258 0.48709 1.79014 0.61501 0.99229 3.07423 -1.12159 -0.07777 -0.28137 0.25005 -2.15021 -2.35381 -1.82239 1.94058 1.73698 2.26839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002063 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.111517e-08 Grimme-D2 -0.0278771058 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.395067 0.000000 2.416034 1.393672 0.000000 2.712932 2.365732 1.388013 0.000000 2.337486 2.760555 2.445873 1.405346 0.000000 1.381691 2.456456 2.875234 2.440235 1.388929 0.000000 2.143403 2.169558 3.549755 4.456018 4.437351 3.490058 0.000000 3.411059 2.174231 1.081017 2.154585 3.425723 3.956068 4.142587 0.000000 3.797028 3.353092 2.133765 1.084388 2.151000 3.408127 5.492073 2.467935 0.000000 3.330572 3.844455 3.413465 2.153737 1.084287 2.137545 5.464092 4.301921 2.459828 0.000000 2.161156 3.437440 3.958529 3.436346 2.176785 1.083438 4.022469 5.039407 4.318631 2.505089 0.000000 3.553688 3.559291 4.900524 5.887647 5.872818 4.853332 1.447565 5.352252 6.907982 6.884185 5.242191 0.000000 4.330252 4.677362 6.062091 6.900125 6.654562 5.460960 2.513954 6.621233 7.959958 7.583433 5.592744 1.379126 0.000000 4.422222 4.006072 5.174554 6.362319 6.621910 5.793177 2.322823 5.357657 7.291721 7.683961 6.340011 1.358809 2.403071 0.000000 5.692895 5.912011 7.270032 8.199428 8.025767 6.851956 3.752145 7.720980 9.241815 8.969192 6.981030 2.378515 1.395393 2.770795 0.000000 4.133157 4.794615 6.182144 6.824120 6.361293 5.061957 2.775983 6.886476 7.905968 7.197131 4.996265 2.139627 1.083886 3.375404 2.171988 0.000000 5.708125 5.340405 6.492139 7.694920 7.941548 7.064352 3.574812 6.615220 8.615628 8.997074 7.540029 2.323645 2.755675 1.335444 2.401978 3.838827 0.000000 6.270428 6.183963 7.450215 8.543680 8.590379 7.549536 4.158693 7.714076 9.528776 9.600138 7.845103 2.719408 2.398821 2.376820 1.385807 3.394932 1.392530 0.000000 6.453911 6.823131 8.201697 9.051022 8.757271 7.510979 4.655477 8.712791 10.112043 9.646829 7.503915 3.366922 2.153672 3.854658 1.083872 2.510554 3.390677 2.151632 0.000000 6.476671 5.919393 6.936102 8.219789 8.617810 7.853793 4.397337 6.895777 9.068646 9.692113 8.414534 3.295768 3.836777 2.075715 3.387819 4.919595 1.081357 2.156512 4.294370 0.000000 7.352883 7.239605 8.482130 9.602682 9.671233 8.630472 5.238124 8.694485 10.575500 10.682391 8.909917 3.801589 3.393767 3.341261 2.159676 4.313708 2.136360 1.082952 2.506199 2.467707 0.000000 2.227686 1.402273 2.577053 3.741837 4.123787 3.566190 1.310318 2.955286 4.675344 5.206200 4.380884 2.397844 3.684160 2.622465 4.771435 4.072947 3.954335 4.874774 5.760146 4.518552 5.908551 0.000000 1.380693 2.252520 3.568533 4.077171 3.663681 2.473229 1.316295 4.426543 5.160953 4.584852 2.795064 2.449498 3.000376 3.575579 4.385563 2.753637 4.746721 5.099219 5.095571 5.643314 6.176460 2.209532 0.000000 4.229872 3.223636 3.958136 5.313493 5.975212 5.555428 2.775054 3.792401 6.060424 7.055775 6.381564 2.869384 4.206976 2.030005 4.792738 4.994170 3.022293 4.316031 5.875668 3.126503 5.158566 2.003789 4.016085 0.000000 6.228258 4.871164 4.559594 5.769119 6.964403 7.200801 5.697540 3.666562 5.959798 7.883953 8.231239 6.169084 7.508331 5.368322 8.086506 8.212979 6.115111 7.468357 9.158744 5.812766 8.147040 4.499177 6.645245 3.469199 0.000000 7.043813 5.702996 5.521367 6.776708 7.945894 8.100331 6.253013 4.652534 6.996272 8.892078 9.111437 6.509606 7.811473 5.525002 8.219985 8.615299 6.061847 7.436207 9.286150 5.575984 7.995746 5.133244 7.317599 3.726641 1.087593 0.000000 6.632325 5.260518 4.660243 5.709520 7.009667 7.449085 6.412003 3.649016 5.699136 7.837532 8.511836 7.039603 8.396249 6.334572 9.058749 9.034414 7.151316 8.499878 10.131816 6.879921 9.206934 5.150494 7.234971 4.383085 1.088274 1.810509 0.000000 5.914084 4.722904 4.597003 5.736756 6.763483 6.876434 5.360020 3.950009 6.039020 7.677290 7.830519 5.792353 7.026952 5.125917 7.607384 7.678365 5.857840 7.086309 8.627171 5.677845 7.775536 4.335258 6.238153 3.616727 1.755161 2.367830 2.367016 0.000000 5.039484 3.670187 3.489522 4.793248 5.915999 6.059835 4.527671 2.704750 5.138432 6.887397 7.083738 5.118339 6.494229 4.447526 7.197223 7.143702 5.382283 6.716183 8.276946 5.261278 7.503629 3.283547 5.455281 2.421029 1.832098 2.382383 2.347956 2.978575 0.000000 6.649464 5.613612 6.156545 7.542516 8.337177 7.975647 5.028591 5.721234 8.152170 9.408339 8.795997 4.611749 5.686939 3.306760 5.709500 6.679627 3.340230 4.681642 6.725403 2.624779 5.086389 4.423598 6.328534 2.421702 3.697274 3.214508 4.714125 4.180214 3.364466 0.000000 7.368808 6.413790 6.970823 8.307676 9.056825 8.667000 5.749818 6.571086 8.913149 10.107932 9.443255 5.257291 6.199575 4.045054 6.116550 7.175620 3.924437 5.081657 7.056240 3.235547 5.367607 5.259132 6.996093 3.438920 4.971658 4.443675 5.836863 5.816560 4.202146 1.832948 0.000000 7.079852 6.295734 7.032889 8.330831 8.926718 8.391002 5.330828 6.794669 9.034258 9.978484 9.074784 4.672924 5.463360 3.547648 5.300312 6.431003 3.305773 4.310706 6.189036 2.766403 4.593327 5.072665 6.544011 3.454034 5.677538 5.281184 6.578282 6.352795 4.709320 2.380658 1.086721 0.000000 8.416786 7.446531 7.973184 9.323591 10.106482 9.725813 6.748295 7.516524 9.897722 11.159897 10.502971 6.159356 7.020345 4.890991 6.774218 8.035107 4.548831 5.613237 7.656261 3.687633 5.709303 6.275029 8.015795 4.384301 5.516324 4.809726 6.366307 6.362717 5.020028 2.346107 1.088139 1.811371 0.000000 7.336444 6.283792 6.569643 7.818246 8.681382 8.499657 6.123124 6.062941 8.281466 9.667767 9.344960 5.998135 7.072782 4.989468 7.255181 7.923345 5.238080 6.424346 8.224086 4.757422 6.858826 5.412289 7.235305 3.877638 4.820926 4.407749 5.433135 6.077592 3.757337 2.980039 1.753078 2.364268 2.366134 0.000000 C14H12Cl4N2OPd(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.39459999999997 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;25,28,29;31,30,34;24/E:;2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;;/rA:34C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdCHHClCl2Cl2CHHCl/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;;s25;s25;s25;s24s25;s24;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137442 0.1637417 0.1165935 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 463 463 463 463 463 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2693.54218901749 -2693.54218902 1 2.605451401908e+03 -1.166588245032e+04 3.674109679150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368256247 LenY= 5368036755 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 46. 10602 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 1.61D+02 5.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 1.27D+01 4.14D-01. 102 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 4.91D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 8.44D-03 1.61D-02. 102 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 9.77D-05 1.35D-03. 102 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 7.88D-07 7.64D-05. 102 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 5.56D-09 5.73D-06. 63 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 3.62D-11 4.52D-07. 3 vectors produced by pass 8 Test12= 3.43D-14 1.00D-09 XBig12= 2.06D-13 2.92D-08. 3 vectors produced by pass 9 Test12= 3.43D-14 1.00D-09 XBig12= 1.15D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 783 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.040 38.396 403.819 26.301 29.410 199.097 299.783 15.408 319.625 20.140 21.865 189.141 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT28379.800S 2023-12-20T04:23:18.000 -101.80680 -101.80289 -101.75715 -101.75632 -19.42739 -14.59160 -14.57975 -10.48886 -10.46448 -10.46232 -10.43265 -10.41544 -10.41438 -10.39721 -10.37746 -10.37692 -10.36862 -10.34828 -10.34654 -10.33945 -10.33766 -9.68966 -9.68552 -9.64148 -9.64086 -7.43628 -7.43233 -7.43023 -7.42701 -7.42616 -7.42267 -7.38996 -7.38936 -7.37969 -7.37903 -7.37893 -7.37827 -3.69416 -2.38015 -2.37677 -2.33065 -1.32849 -1.16003 -1.12220 -1.07127 -1.06625 -1.01671 -0.99546 -0.99311 -0.97779 -0.96633 -0.90544 -0.89797 -0.82635 -0.81767 -0.81582 -0.81378 -0.77952 -0.76617 -0.75966 -0.70392 -0.67083 -0.66069 -0.65834 -0.64765 -0.63591 -0.63418 -0.62624 -0.60898 -0.60467 -0.59883 -0.59809 -0.59274 -0.58570 -0.58310 -0.57403 -0.56933 -0.56765 -0.55360 -0.53271 -0.52205 -0.51918 -0.51570 -0.50785 -0.49687 -0.49057 -0.48457 -0.48398 -0.47359 -0.46825 -0.45934 -0.45443 -0.44951 -0.44160 -0.43884 -0.43538 -0.42537 -0.41915 -0.41878 -0.36745 -0.35476 -0.11672 -0.07513 -0.02349 -0.01365 -0.00174 0.01953 0.02494 0.03527 0.03780 0.04528 0.04828 0.05503 0.06516 0.06965 0.08428 0.09004 0.09990 0.10620 0.11133 0.11255 0.12078 0.12791 0.13339 0.13629 0.14195 0.14816 0.15057 0.15460 0.15815 0.16378 0.16662 0.16885 0.17309 0.17841 0.18253 0.19139 0.19539 0.20130 0.20468 0.20866 0.21126 0.21939 0.22489 0.22805 0.22898 0.23715 0.23946 0.24460 0.24648 0.25113 0.25481 0.26043 0.26502 0.26857 0.27673 0.28131 0.28800 0.29416 0.29812 0.30773 0.31304 0.31855 0.32307 0.32537 0.33466 0.34471 0.35484 0.35953 0.36438 0.37654 0.38874 0.39971 0.41726 0.41941 0.43239 0.44111 0.45859 0.46731 0.48279 0.53259 0.54259 0.55014 0.56475 0.57999 0.58417 0.58740 0.59352 0.59504 0.60520 0.61748 0.61975 0.62202 0.62619 0.63482 0.63738 0.64131 0.64476 0.64990 0.65449 0.65767 0.66247 0.66892 0.67298 0.68191 0.68352 0.69098 0.69430 0.69756 0.70484 0.71134 0.71678 0.71787 0.72761 0.72968 0.73625 0.74460 0.74584 0.76068 0.76642 0.77101 0.77804 0.78318 0.79626 0.81146 0.81834 0.83268 0.83805 0.84644 0.85167 0.85589 0.86507 0.87197 0.87585 0.87833 0.87875 0.88167 0.88734 0.89535 0.89712 0.90383 0.90474 0.91134 0.92025 0.92639 0.92728 0.93613 0.94285 0.94830 0.96143 0.96332 0.97219 0.98018 0.98565 0.99212 0.99662 1.01054 1.01282 1.02219 1.02832 1.03049 1.03599 1.04759 1.05774 1.06750 1.08139 1.08758 1.09487 1.09979 1.11125 1.11719 1.12581 1.13227 1.13909 1.15193 1.16364 1.17036 1.17530 1.18763 1.20088 1.20610 1.20807 1.21743 1.22623 1.23907 1.25140 1.25527 1.26120 1.27487 1.28073 1.30752 1.31399 1.31832 1.33416 1.34137 1.36071 1.37984 1.39404 1.39654 1.41334 1.41716 1.42396 1.43838 1.44132 1.45222 1.45448 1.47359 1.48458 1.50841 1.51952 1.52479 1.54170 1.54489 1.56823 1.57444 1.60714 1.63111 1.65568 1.68828 1.69682 1.73544 1.80888 1.82446 1.83023 1.83978 1.84390 1.87011 1.89238 1.90216 1.90794 1.93310 1.94326 1.96424 1.96786 1.97299 1.98810 1.99790 2.00906 2.02087 2.03321 2.04426 2.05269 2.06045 2.07860 2.08915 2.09378 2.09837 2.11730 2.12179 2.13029 2.13879 2.15867 2.16719 2.16948 2.17209 2.20906 2.21543 2.24739 2.28489 2.29713 2.29945 2.31562 2.32396 2.32904 2.33354 2.35325 2.37236 2.39803 2.41849 2.42551 2.44256 2.44529 2.46838 2.47171 2.48060 2.49857 2.50995 2.51354 2.51703 2.52234 2.53796 2.55101 2.55299 2.55579 2.56358 2.57198 2.58838 2.59471 2.60621 2.61317 2.61661 2.62149 2.63676 2.63931 2.65834 2.66895 2.67755 2.69638 2.69961 2.72092 2.73375 2.74502 2.77089 2.78551 2.78739 2.80115 2.80632 2.81155 2.82054 2.83427 2.90268 2.90754 2.95946 2.99067 3.00524 3.05556 3.06345 3.10828 3.18138 3.21389 3.25145 3.27545 3.29635 3.30928 3.31109 3.32166 3.32934 3.38261 3.40807 3.42267 3.45100 3.45432 3.47819 3.55373 3.59183 3.93806 3.95736 40.18208 40.96043 41.04347 52.19175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H C C N C H C C H H H N O Pd C H H Cl Cl Cl C H H Cl 0.281641 0.266816 -0.135923 -0.147004 -0.146172 -0.163268 0.599252 0.191950 0.186957 0.189908 0.213316 0.281974 -0.116192 -0.610764 -0.105059 0.243863 0.086546 -0.129363 0.228209 0.218209 0.226874 -0.941535 -0.434615 1.277796 -0.458225 0.309084 0.313248 0.065596 -0.000025 -0.022099 -0.452199 0.302785 0.312757 0.065661 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 12 13 14 15 17 18 22 23 24 25 28 29 30 31 34 C C C C C C C C C N C C C N O Pd C Cl Cl Cl C Cl 0.281641 0.266816 0.056027 0.039952 0.043736 0.050049 0.599252 0.281974 0.127671 -0.610764 0.123150 0.304755 0.097512 -0.941535 -0.434615 1.277796 0.164107 0.065596 -0.000025 -0.022099 0.163343 0.065661 2.00000 1.36406338e+00 2.65762734e+00 2.24182627e-01 3.81040349e+02 3.83955116e+01 4.03818830e+02 2.63008249e+01 2.94100734e+01 1.99097304e+02 -8.8025 -0.0029 -0.0026 -0.0013 19.4369 29.9525 33.3292 48.1057 54.6016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5054 44.4892 49.2470 58.4979 67.8403 81.2273 97.9747 104.8029 116.7566 128.6485 131.9570 154.5878 167.8325 186.6820 194.0000 213.2698 227.5844 252.1598 298.5171 308.4237 312.1586 324.5923 334.9299 341.2720 381.7284 429.7834 444.4282 511.6996 576.6484 584.0436 595.2244 633.9239 641.9483 655.1265 673.6228 713.9938 724.5273 758.1092 768.2011 780.7504 781.4717 783.4274 815.1993 847.3444 874.8263 916.9288 931.0847 936.2491 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