Gaussian 16 GINC-GM-HPC2-COMP009 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 17-Jan-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 111 111 C1[X(C14H17ClNO5Rh)] C1[X(C14H17ClNO5Rh)] RwB97XD Gen FOpt #p opt=modredundant wb97xd gen scrf=(smd,solvent=1,4-dioxane) pseudo=read 400.51199999999983 0 1 AuxInfo=1/1/N:36,24,28,3,33,18,2,1,21,23,17,22,32,20,19,4;6,7,8,10,12;16;5/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3CC3H2RhCCCHCHCHHHClOC3OOC3O1NCHHHCHHHOC3HHCHHH/rB:s1;s2;s2;s2;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s4s18;s1;s20;s21;s21;s23;s24;s24;s24;s23;s28;s28;s28;s1;s3s32;s33;s3;s18;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/af0193o/gaussian/216222/Gau-39665.inp" -scrdir="/scratch/af0193o/gaussian/216222/" chk=c3ab-cmdb-pre2.chk CPU= 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,5 mem=50GB #p opt=modredundant wb97xd gen scrf=(smd,solvent=1,4-dioxane) pseudo=r 1/18=120,19=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=31,74=-58/1,2,3 4//1 5/5=2,38=5,53=31/2 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=31,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 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 Title Card Required B F 2 4 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 12 12 12 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 16 12 16 14 12 1 1 1 12 1 1 1 16 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 0 2 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/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 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 17 18 18 20 21 21 23 23 24 24 24 28 28 28 32 33 36 36 36 2 20 32 3 4 5 33 35 19 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 18 19 36 21 22 23 24 28 25 26 27 29 30 31 33 34 37 38 39 1.386 1.3389 1.3326 1.4624 1.3152 2.2574 1.3426 1.0805 1.3199 2.1727 2.1673 2.1509 2.1951 2.1923 2.4688 2.0332 1.4212 1.4255 1.0813 1.445 1.0805 1.4465 1.0804 1.4078 1.0809 1.0808 1.3507 1.2737 1.54 1.3667 1.2188 1.347 1.4511 1.4562 1.0903 1.1 1.0918 1.0878 1.092 1.096 1.3752 1.0782 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 20 1 1 1 3 3 4 2 2 33 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 5 17 17 19 4 1 20 20 22 21 21 24 23 23 23 25 25 26 23 23 23 29 29 30 1 3 3 32 18 18 18 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 17 18 18 18 19 20 21 21 21 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 33 33 36 36 36 36 36 36 20 32 32 3 4 5 4 5 5 33 35 35 6 7 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 18 19 36 36 18 21 22 23 23 24 28 28 25 26 27 26 27 27 29 30 31 30 31 31 33 32 34 34 37 38 39 38 39 39 137.1939 113.4496 109.239 101.5674 128.5842 117.6113 112.9087 115.4939 80.791 108.6883 125.1949 126.0842 131.3573 156.8801 96.6031 122.2833 92.9308 99.2639 91.3935 63.9669 64.0927 129.362 92.2662 64.6565 64.0292 95.3577 107.8995 64.2352 156.6552 112.5111 92.7224 146.1573 122.8366 151.3981 84.1821 120.0183 108.4303 125.7868 125.4458 122.7827 107.6398 126.3148 126.0454 123.829 107.5046 125.7642 126.6788 122.197 108.2198 125.6142 126.0738 122.5249 108.1122 125.812 125.9829 126.1034 118.3761 120.812 120.812 100.4041 122.7089 123.3106 110.6501 125.9074 117.0029 122.7055 116.8434 109.8742 111.1121 109.2347 109.9814 108.3907 108.1851 110.5955 108.4149 110.8489 108.4882 109.1127 109.3361 106.7022 109.545 135.0715 115.3684 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 2 2 4 4 19 19 6 6 -1 -2 178.2495 estimate D2E/DX2|estimate D2E/DX2 188.3081 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 20 20 20 32 32 32 2 32 2 20 1 1 4 4 5 5 1 3 5 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 35 35 2 10 12 16 17 2 8 12 16 17 2 7 10 16 17 2 6 8 16 17 2 6 7 16 17 2 6 7 8 10 12 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 5 17 36 17 17 17 19 19 19 1 1 20 20 22 22 21 21 21 28 28 28 21 21 21 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 17 17 18 18 18 18 18 18 18 18 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 32 32 2 2 2 2 2 2 20 20 32 32 3 3 3 3 3 3 19 19 19 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 33 33 33 33 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 12 12 12 12 12 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 18 18 19 19 36 36 36 36 36 36 21 21 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 33 33 3 4 5 3 4 5 21 21 33 33 33 35 33 35 33 35 18 18 18 6 7 8 10 12 16 17 6 7 8 10 12 16 17 6 7 8 10 12 16 17 32 34 32 34 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 36 4 4 37 38 39 37 38 39 22 23 24 28 24 28 25 26 27 25 26 27 29 30 31 29 30 31 3 34 -177.7334 50.076 -50.6585 -2.2515 -134.4421 124.8234 -28.4429 155.9469 1.8812 178.6311 1.7866 -176.2402 142.8279 -35.1989 -126.6546 55.3186 -78.0432 155.9904 41.7994 -158.3388 -105.4544 -139.7371 -76.1257 -100.8714 23.0795 107.4111 -38.3314 14.553 -19.7297 43.8817 19.136 143.0868 -132.5815 72.7428 125.6272 91.3445 154.9559 130.2102 -105.839 -21.5073 -0.8029 -179.2709 177.2018 -1.2662 -89.5266 159.2542 -158.9257 88.6628 4.33 163.1073 -158.6403 158.015 33.951 -51.65 -36.155 158.0107 -158.9171 -168.7783 58.1161 77.9104 -157.9482 159.0576 -24.8381 -108.4475 23.021 158.3105 -158.9789 -79.9752 121.3444 24.8395 -106.6458 -142.221 -72.8956 -149.787 -73.8714 124.0107 -2.8082 177.2749 -176.4168 3.6663 3.1403 -179.3536 176.7762 -5.7177 1.3856 178.0601 -178.6973 -2.0227 -2.2733 -178.9301 -179.7502 3.5931 0.5503 177.1998 -176.1049 0.5446 10.8634 -169.1366 -37.8637 142.1363 107.3516 -132.6484 -12.6484 -72.6484 47.3516 167.3516 -11.9654 171.9899 -174.815 -16.4565 9.2663 167.6247 -35.4018 86.5411 -154.1812 164.9514 -73.1057 46.1721 39.874 158.7005 -81.2843 -161.7354 -42.9089 77.1063 -0.5895 178.2131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00058 0.00112 0.00134 0.00215 0.00287 0.00662 0.00903 0.01031 0.01290 0.01567 0.01875 0.01993 0.02355 0.02493 0.02579 0.02675 0.02860 0.02960 0.02995 0.03069 0.03291 0.03360 0.03504 0.03620 0.03673 0.03745 0.03893 0.04039 0.04478 0.04575 0.04735 0.04917 0.05631 0.06290 0.06636 0.06997 0.07275 0.07472 0.07550 0.07663 0.07953 0.08487 0.09526 0.10140 0.10677 0.11291 0.11943 0.12419 0.13594 0.14664 0.15442 0.15542 0.15804 0.15907 0.15986 0.16083 0.16111 0.16126 0.16395 0.16541 0.16794 0.17987 0.18383 0.19254 0.21012 0.22198 0.22517 0.24092 0.24745 0.25241 0.26436 0.27605 0.30343 0.31999 0.32875 0.33666 0.33801 0.34266 0.34354 0.34575 0.34655 0.34768 0.34920 0.35095 0.35455 0.35879 0.35902 0.35923 0.35960 0.35980 0.36217 0.36244 0.36779 0.37210 0.37685 0.38520 0.39083 0.40231 0.46642 0.47830 0.52779 0.53390 0.55676 0.57156 0.62227 0.66442 0.68643 0.84734 0.96864 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.35296667e-07 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 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.61889 2.52012 2.52323 2.76682 2.48537 4.07738 2.53962 2.04276 2.33457 4.16525 4.16806 4.10306 4.10667 4.10792 4.54481 3.97007 2.67619 2.70321 2.04446 2.72201 2.04113 2.71857 2.04219 2.67655 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3.13086 -1.05809 1.03294 0.00163 3.12853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001266 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.846070e-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 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 17 18 18 20 21 21 23 23 24 24 24 28 28 28 32 33 36 36 36 2 20 32 3 4 5 33 35 19 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 18 19 36 21 22 23 24 28 25 26 27 29 30 31 33 34 37 38 39 1.3859 1.3336 1.3352 1.4641 1.3152 2.1577 1.3439 1.081 1.2354 2.2042 2.2056 2.1712 2.1732 2.1738 2.405 2.1009 1.4162 1.4305 1.0819 1.4404 1.0801 1.4386 1.0807 1.4164 1.0807 1.0806 1.2618 1.2689 1.5006 1.3858 1.2109 1.3467 1.4509 1.4521 1.0888 1.097 1.0934 1.0863 1.0948 1.0955 1.3719 1.0783 1.094 1.0912 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0135|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 20 1 1 1 3 3 4 2 2 33 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 5 17 17 19 4 1 20 20 22 21 21 24 23 23 23 25 25 26 23 23 23 29 29 30 1 3 3 32 18 18 18 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 17 18 18 18 19 20 21 21 21 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 33 33 36 36 36 36 36 36 20 32 32 3 4 5 4 5 5 33 35 35 6 7 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 18 19 36 36 18 21 22 23 23 24 28 28 25 26 27 26 27 27 29 30 31 30 31 31 33 32 34 34 37 38 39 38 39 39 135.5057 113.4559 110.9693 101.5476 115.6566 127.0126 106.9839 120.6711 82.8384 108.6098 125.7123 125.6188 134.4074 156.5168 99.0059 120.9259 92.6455 95.3836 92.0496 63.3978 63.6574 130.1216 92.6257 63.9502 63.9049 96.0931 108.8679 64.2521 155.6525 111.4701 91.4953 146.9333 121.4418 150.1234 87.4056 121.0849 109.0311 125.5164 125.2525 123.0403 107.2627 126.5676 126.1441 124.6089 107.1796 126.0305 126.7262 121.1844 108.4517 125.7133 125.8004 121.9916 108.036 126.3054 125.6018 121.1871 123.7628 118.0366 118.1878 104.7412 120.0414 122.1455 110.8934 126.7019 117.151 124.4678 115.8886 109.7331 110.7311 109.0787 108.9791 109.2679 109.0281 110.7704 109.0813 110.3027 109.0135 108.5455 109.0965 106.7046 109.682 134.7618 115.5488 106.9806 110.5074 111.0858 108.305 108.982 110.8494 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 2 4 19 6 -1 180.7032 -DE/DX|=|-0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 20 20 20 32 32 32 2 32 2 20 1 1 4 4 5 5 1 3 5 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 35 35 2 10 12 16 17 2 8 12 16 17 2 7 10 16 17 2 6 8 16 17 2 6 7 16 17 2 6 7 8 10 12 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 5 17 36 17 17 17 19 19 19 1 1 20 20 22 22 21 21 21 28 28 28 21 21 21 24 24 24 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 17 17 18 18 18 18 18 18 18 18 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 32 2 2 2 2 2 2 20 20 32 32 3 3 3 3 3 3 19 19 19 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 33 33 33 33 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 12 12 12 12 12 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 18 18 19 19 36 36 36 36 36 36 21 21 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 33 3 4 5 3 4 5 21 21 33 33 33 35 33 35 33 35 18 18 18 6 7 8 10 12 16 17 6 7 8 10 12 16 17 6 7 8 10 12 16 17 32 34 32 34 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 36 4 4 37 38 39 37 38 39 22 23 24 28 24 28 25 26 27 25 26 27 29 30 31 29 30 31 3 -176.5038 68.0992 -32.7905 0.107 -115.29 143.8203 -44.1085 139.2211 -0.131 177.3259 -0.0422 -177.3663 121.5909 -55.7333 -146.7138 35.962 -93.34 154.8015 34.7266 -172.506 -114.7633 -156.0838 -90.778 -117.7145 4.2138 91.7996 -34.8946 22.8481 -18.4724 46.8333 19.8969 141.8251 -130.5891 70.6365 128.3792 87.0587 152.3645 125.4281 -112.6437 -25.0579 -0.0322 -178.9608 177.2951 -1.6335 -92.8266 158.8717 -158.438 91.4458 2.6269 154.7234 -158.7354 158.0064 35.8754 -53.4584 -38.9975 158.0315 -159.081 -164.4943 56.8135 73.7214 -158.5249 158.7676 -23.4621 -111.0036 20.1954 159.5535 -158.4956 -77.7563 118.9559 30.9938 -103.6406 -138.1519 -69.5152 -144.9516 -67.9238 126.2931 -0.8427 177.3984 -175.9122 2.3289 1.7729 179.0217 176.8585 -5.8927 -0.4322 177.5236 -178.6827 -0.727 -2.0245 -179.3963 -179.2485 3.3797 1.5279 178.923 -176.4256 0.9695 -3.6346 177.6921 -22.2556 156.4158 95.3168 -146.9843 -23.5154 -83.4319 34.2671 157.736 -18.8267 166.6573 -176.5586 -15.2552 9.2338 170.5372 -29.4283 90.9163 -149.0989 167.655 -72.0004 47.9844 17.8553 137.848 -102.3444 179.3706 -60.6367 59.1709 0.0972 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 5 sdd 1 2 3 6 7 8 10 12 18 21 24 28 33 36 4 9 11 13 14 15 25 26 27 29 30 31 34 35 37 38 39 17 19 20 22 32 23 16 6-31G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 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 39 39 39 1.00e+00 60 F Grimme-D2 -0.0359398654 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.51199999999983 AuxInfo=1/1/N:36,24,28,3,33,18,2,1,21,23,17,22,32,20,19,4;6,7,8,10,12;16;5/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3CC3H2RhCCCHCHCHHHClOC3OOC3O1NCHHHCHHHOC3HHCHHH/rB:s1;s2;s2;s2;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s4s18;s1;s20;s21;s21;s23;s24;s24;s24;s23;s28;s28;s28;s1;s3s32;s33;s3;s18;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.385968 0.000000 2.207369 1.462432 0.000000 2.433993 1.315200 2.316434 0.000000 3.149095 2.257388 3.174326 2.423899 0.000000 5.165887 4.037091 4.439429 3.900902 2.172726 0.000000 5.170182 4.334979 4.909915 4.474327 2.167307 1.421223 0.000000 4.470156 3.292234 3.289531 3.412381 2.150893 1.425458 2.309282 0.000000 5.833749 4.626585 5.093117 4.187852 2.870619 1.081263 2.232994 2.233553 0.000000 4.521225 3.899653 4.258225 4.456310 2.195077 2.313592 1.445040 2.310877 3.359148 0.000000 5.876747 5.144462 5.875250 5.197917 2.898378 2.237453 1.080493 3.353801 2.693993 2.256788 0.000000 4.048122 3.226145 3.173143 3.848429 2.192291 2.316161 2.311273 1.446481 3.360585 1.407753 3.352972 0.000000 4.698945 3.414069 3.098206 3.376731 2.895029 2.235960 3.351391 1.080435 2.685414 3.355319 4.361878 2.264220 0.000000 4.743744 4.422844 4.815144 5.149829 2.918055 3.355753 2.252887 3.356983 4.367238 1.080873 2.710431 2.223055 4.369347 0.000000 3.853183 3.236744 2.806122 4.119500 2.919244 3.359591 3.357012 2.256055 4.370123 2.222075 4.364892 1.080754 2.724801 2.679202 0.000000 3.579216 3.603479 4.858936 3.914588 2.468795 4.197569 3.433857 4.524612 4.769677 3.380546 3.472763 4.095204 5.355024 3.341559 4.624310 0.000000 3.978875 3.074574 4.257559 2.302493 2.033218 3.033823 3.397046 3.479801 3.002915 4.045506 3.713954 4.094756 3.875492 4.760611 4.845638 3.035008 0.000000 4.115784 3.182983 4.261029 1.992940 3.032304 3.969775 4.606409 4.147917 3.786146 5.160899 5.011666 4.924979 4.209757 5.920702 5.531165 4.107591 1.350711 0.000000 3.698718 2.627923 3.393444 1.319936 3.207335 4.158849 4.977624 3.910036 4.101531 5.284781 5.604360 4.712573 3.697689 6.092506 5.127883 4.713458 2.254342 1.273716 0.000000 1.338876 2.536987 3.545265 3.294022 3.765662 5.923303 5.695785 5.465461 6.560290 5.108497 6.208957 4.960195 5.835510 5.133039 4.855967 3.253483 4.329431 4.539423 4.418914 0.000000 2.374473 3.143106 4.421491 3.398556 3.982391 6.110774 5.893199 5.924885 6.572425 5.616142 6.234243 5.644282 6.321252 5.703795 5.764160 3.045028 3.918641 4.042629 4.224556 1.366719 0.000000 2.770649 3.051714 4.405543 2.812398 3.838149 5.802813 5.812912 5.707999 6.082536 5.788053 6.152460 5.732117 5.994298 6.079655 5.985735 3.344339 3.212353 3.048908 3.319651 2.276579 1.218756 0.000000 3.500105 4.409887 5.649918 4.722087 4.981684 7.090426 6.664042 7.021327 7.569023 6.367753 6.846466 6.605138 7.520270 6.263121 6.722149 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6.147488 5.123180 4.258041 5.392006 5.565541 6.481235 7.759941 7.753861 8.248194 8.469284 6.762779 5.947437 7.467425 7.376180 2.078635 1.078317 0.000000 3.259449 2.271548 1.080983 2.693739 3.433732 4.265816 4.907400 2.962653 4.902527 4.270352 5.937083 2.993937 2.568207 4.924469 2.600426 5.331859 4.568029 4.436761 3.502915 4.580228 5.331346 5.153732 6.578858 7.611192 7.508009 7.795951 8.556169 7.115109 6.535520 8.058839 7.440447 3.261897 2.160265 2.735210 0.000000 5.171680 4.562573 5.578232 3.365522 4.367470 5.059593 5.740932 5.379043 4.660983 6.414642 6.005473 6.237742 5.372479 7.168021 6.877525 5.193940 2.371494 1.500571 2.379231 5.328913 4.446450 3.368200 5.286961 5.074575 4.394821 4.963428 6.077729 6.583273 6.924316 7.355566 6.718989 6.262110 6.463106 7.420233 5.815586 0.000000 5.074597 4.757379 5.860284 3.656918 4.830978 5.865967 6.386478 6.131319 5.578824 6.945444 6.608482 6.823011 6.177232 7.587805 7.386995 5.227946 2.893894 2.099379 2.816330 4.997641 3.932225 2.813331 4.643022 4.281288 3.476132 4.301339 5.217496 6.022233 6.461022 6.682344 6.246735 6.151194 6.559362 7.506477 6.266854 1.093993 0.000000 5.715460 5.040166 5.832899 3.747110 5.049406 5.532889 6.407313 5.719584 5.051145 7.067551 6.760370 6.713809 5.508428 7.896695 7.300377 6.153156 3.213162 2.142353 2.562738 6.019902 5.227476 4.077456 6.160548 5.986418 5.215446 5.970538 6.955425 7.492526 7.776441 8.240245 7.706937 6.666947 6.718388 7.592470 5.939581 1.091193 1.771265 0.000000 5.907359 5.239273 6.324324 4.130094 4.604006 4.993637 5.602902 5.590566 4.446083 6.482938 5.691514 6.492376 5.697432 7.232573 7.258499 5.294903 2.525286 2.148749 3.256052 5.990470 5.053145 4.093206 5.725258 5.348389 4.754067 5.021344 6.335246 6.947617 7.374650 7.730165 6.921736 7.081045 7.289315 8.282306 6.514506 1.090130 1.777929 1.796060 0.000000 C14H17ClNO5Rh C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.51199999999983 AuxInfo=1/1/N:36,24,28,3,33,18,2,1,21,23,17,22,32,20,19,4;6,7,8,10,12;16;5/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3CC3H2RhCCCHCHCHHHClOC3OOC3O1NCHHHCHHHOC3HHCHHH/rB:s1;s2;s2;s2;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s4s18;s1;s20;s21;s21;s23;s24;s24;s24;s23;s28;s28;s28;s1;s3s32;s33;s3;s18;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3334676 0.2073610 0.1969587 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 1 1.68050851e+00 -9.81594162e-01 -7.43921971e-02 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 6 6 6 1 45 6 6 6 1 6 1 6 1 1 1 17 8 6 8 8 6 8 7 6 1 1 1 6 1 1 1 8 6 1 1 6 1 1 1 0.007803751 -0.002679463 -0.004350678 -0.001781221 -0.014485948 0.006121765 -0.000139974 -0.000593975 0.000459531 -0.001453965 0.022712623 -0.011658445 0.002734449 0.005076922 -0.004352543 0.001004591 0.001239447 -0.000455805 -0.000513361 -0.000038902 -0.001968855 -0.001430793 0.001697582 0.000227251 -0.000298172 -0.000215749 -0.000252733 0.001644232 -0.002999121 0.000009499 0.000181543 0.000125797 0.000005975 0.000260867 -0.000834630 0.003385112 -0.000462989 0.000393029 -0.000217999 0.000214993 -0.000217058 0.000155074 0.000151143 -0.000013431 0.000068803 -0.007200879 0.004396957 0.001820924 0.031105637 -0.031407040 0.071865037 -0.024694842 0.026735078 -0.047770630 0.018376485 -0.027043775 -0.004626605 -0.008986779 0.010003243 0.000390992 -0.004565976 -0.023555685 0.011810458 0.002886717 0.010951095 -0.002703577 0.004376167 0.003348103 -0.002278981 0.000014411 -0.001410296 -0.001794082 -0.002035906 -0.000384698 -0.001480892 -0.000421010 0.000256795 0.002894463 0.000920264 0.001547706 -0.000135282 -0.000841757 -0.001867879 0.001481909 -0.000163458 0.000390213 -0.000138215 0.000309477 0.000005211 -0.000280281 0.000020946 0.000200980 -0.000545415 -0.001024432 0.001148369 0.001183660 0.000235312 0.000398215 0.000071635 -0.000032115 0.000031159 0.000150988 -0.000428537 0.000381703 -0.000180715 -0.023425368 0.022417453 -0.023313625 0.013672984 0.007411109 0.002759766 -0.007217142 -0.002356567 0.013856976 0.001204707 -0.010764571 -0.010214460 0.071865037 0.011835380 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1545.10226596551 -1545.10227139847 -0.000005432965 -1545.10227175069 -0.000000352217 -1545.10227175773 -0.000000007043 -1545.10227178161 -0.000000023873 -1545.10227178447 -0.000000002864 -1545.10227178594 -0.000000001470 -1545.10227178643 -0.000000000486 -1545.10227178655 -0.000000000121 -1545.10227178661 -0.000000000065 -1545.10227179 10 1.468017574174e+03 -8.447217914948e+03 3.013290923552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710474812 LenY= 6710278120 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 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT163937.900S 2024-01-17T18:44:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C H Rh C C C H C H C H H H Cl O C O O C O N C H H H C H H H O C H H C H H H 0.622727 -0.381308 -0.161349 0.401176 0.141035 -0.098376 -0.143181 -0.185479 0.205677 -0.115231 0.206765 -0.119819 0.193860 0.209048 0.193395 -0.413670 -0.530620 0.631152 -0.528240 -0.504375 0.800385 -0.482066 -0.466221 -0.221889 0.163813 0.157721 0.132490 -0.221245 0.162827 0.135845 0.159740 -0.422111 0.075202 0.172417 0.149282 -0.449043 0.194603 0.165744 0.169322 -0.00000 -101.61280 -19.34408 -19.32778 -19.26817 -19.25948 -19.23787 -14.47680 -10.44673 -10.42214 -10.41744 -10.34865 -10.34432 -10.34371 -10.34153 -10.34018 -10.33461 -10.31135 -10.31128 -10.29544 -10.28444 -10.28114 -9.49515 -7.24028 -7.23522 -7.23506 -3.37942 -2.14560 -2.11336 -2.11153 -1.25539 -1.20600 -1.18132 -1.12231 -1.08584 -1.04091 -1.02531 -0.89991 -0.86136 -0.84960 -0.84310 -0.83212 -0.81766 -0.81007 -0.79381 -0.72346 -0.69257 -0.66720 -0.66626 -0.66026 -0.65054 -0.62338 -0.61745 -0.59767 -0.58775 -0.57408 -0.56888 -0.55595 -0.54954 -0.53972 -0.53079 -0.52102 -0.52049 -0.51634 -0.50926 -0.49714 -0.49186 -0.49172 -0.48257 -0.47852 -0.47752 -0.47539 -0.46875 -0.46563 -0.45239 -0.44967 -0.42210 -0.41803 -0.41453 -0.40018 -0.39115 -0.38394 -0.37994 -0.36178 -0.35235 -0.34865 -0.33534 -0.32502 -0.31849 -0.31011 -0.29210 -0.28436 -0.00191 0.00187 0.05434 0.08485 0.08679 0.09254 0.09976 0.10394 0.11123 0.11338 0.12930 0.14039 0.17813 0.18415 0.19376 0.20074 0.20640 0.21900 0.22393 0.23301 0.23474 0.24386 0.24523 0.25030 0.25678 0.26141 0.26510 0.27222 0.27411 0.27559 0.27872 0.28014 0.28894 0.29057 0.29206 0.30712 0.31068 0.32182 0.32346 0.32556 0.33380 0.34429 0.35787 0.37576 0.38004 0.39166 0.39504 0.40583 0.41011 0.45356 0.46067 0.47423 0.47723 0.49459 0.50875 0.51905 0.52789 0.53537 0.56927 0.57275 0.58067 0.58727 0.60186 0.60676 0.62146 0.62991 0.63950 0.65024 0.65554 0.65691 0.67170 0.67571 0.68071 0.68221 0.69707 0.70056 0.71040 0.71657 0.72134 0.72655 0.73293 0.74130 0.75135 0.76031 0.76663 0.77845 0.79036 0.79869 0.81075 0.82020 0.82790 0.83713 0.85023 0.85194 0.85526 0.87143 0.87727 0.87898 0.89191 0.89986 0.90754 0.91660 0.91881 0.92245 0.92778 0.93717 0.94050 0.94444 0.95483 0.96585 0.97324 0.97621 0.98194 0.98796 0.99165 1.00452 1.01211 1.01407 1.03150 1.03491 1.03928 1.04190 1.04678 1.05467 1.06391 1.07363 1.07868 1.08146 1.08445 1.09622 1.10570 1.11367 1.12550 1.13237 1.15123 1.15729 1.18497 1.19825 1.20487 1.21593 1.23686 1.24751 1.26146 1.27050 1.27983 1.29570 1.30233 1.32179 1.32553 1.33145 1.35408 1.36309 1.37441 1.38205 1.39923 1.40244 1.41409 1.41701 1.43392 1.44690 1.45539 1.46293 1.47721 1.49871 1.50990 1.53093 1.53570 1.55010 1.55681 1.56019 1.58057 1.59041 1.60156 1.61049 1.66353 1.67538 1.69430 1.69553 1.70214 1.72528 1.73461 1.75321 1.78040 1.79860 1.80804 1.81740 1.83735 1.85378 1.86166 1.86718 1.88692 1.89118 1.90528 1.91007 1.91695 1.92941 1.93489 1.95415 1.95974 1.96662 1.97389 1.98790 2.00624 2.01596 2.02663 2.03062 2.04138 2.05765 2.06640 2.06954 2.08318 2.09148 2.09669 2.11555 2.12846 2.13330 2.13631 2.13853 2.14155 2.15530 2.15898 2.16414 2.16703 2.17760 2.19295 2.19893 2.20456 2.20822 2.22080 2.22810 2.23529 2.25505 2.26064 2.26496 2.28250 2.31669 2.32487 2.35143 2.36994 2.37583 2.38157 2.40424 2.42685 2.44825 2.46074 2.47970 2.49244 2.49605 2.50308 2.51663 2.52161 2.52517 2.53137 2.53521 2.54567 2.54779 2.55383 2.57120 2.57542 2.59051 2.59316 2.60463 2.61705 2.63580 2.63983 2.64941 2.66993 2.68341 2.69636 2.71568 2.75367 2.76791 2.77236 2.78048 2.78754 2.79121 2.79519 2.80346 2.81416 2.81907 2.82478 2.85251 2.85616 2.86786 2.87988 2.89055 2.91078 2.93627 2.96275 2.96541 2.97483 3.00016 3.00876 3.01496 3.02683 3.05556 3.07445 3.11522 3.14842 3.17524 3.17928 3.21228 3.22709 3.25158 3.29826 3.32123 3.34333 3.34768 3.36796 3.37554 3.38050 3.38959 3.43095 3.47249 3.51387 3.52811 3.54193 3.55846 3.56129 3.60826 3.82632 3.85456 3.87701 3.88471 37.53341 37.79609 38.06728 49.64830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C H Rh C C C H C H C H H H Cl O C O O C O N C H H H C H H H O C H H C H H H 0.613027 -0.390702 -0.163950 0.426383 0.098340 -0.108683 -0.129457 -0.185551 0.199088 -0.125379 0.201408 -0.128867 0.191321 0.207303 0.192865 -0.394115 -0.478182 0.650488 -0.525183 -0.513371 0.799995 -0.485486 -0.458001 -0.227791 0.164253 0.159641 0.135937 -0.220252 0.173599 0.135036 0.154208 -0.416450 0.079569 0.171487 0.146426 -0.456885 0.188474 0.159403 0.160054 -0.00000 1.65512989e+00 -3.13932513e-01 2.77375790e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2069 -0.7979 0.0705 4.2825 -119.2622 -134.2448 -150.6853 -4.7693 4.7366 2.8910 15.4686 0.4860 -15.9545 -4.7693 4.7366 2.8910 1.4660 -1.7323 -18.6215 29.6284 29.8132 -32.3634 23.8653 7.1237 26.5263 -7.6014 -4066.7613 -1981.4992 -1911.2068 -24.9442 143.4035 -9.0241 -35.3296 -36.0096 49.9810 -1025.7872 -965.8269 -600.1134 -7.8558 -8.4496 8.0198 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1545.1022718 9.376E-9 0.001891 12.3517729,0.3120625,-12.6638354,-2.2070197,-1.898143,-1.0721614 C01 [X(C14H17Cl1N1O5Rh1)] -1.6728777 0.1885469 -0.0686156 0.000026345 0.000003580 -0.000003995 -0.000296114 0.011521560 -0.008721436 0.000003626 0.000009479 -0.000012419 0.000276584 -0.011528690 0.008735450 0.000018940 -0.000022063 -0.000018102 0.000006772 -0.000018498 0.000007465 0.000001201 0.000022681 -0.000007779 -0.000015762 0.000013453 -0.000003975 -0.000005355 0.000005188 -0.000000518 -0.000002070 0.000000179 -0.000008361 -0.000000673 0.000000179 -0.000001563 0.000001478 0.000003569 0.000014158 0.000001833 0.000004915 0.000000261 0.000002399 -0.000000353 -0.000003813 0.000000710 0.000002936 -0.000006265 0.000006604 0.000001477 0.000000752 -0.000003847 0.000019715 -0.000000195 -0.000015811 -0.000004417 -0.000015658 -0.000006562 0.000007340 0.000009279 -0.000026804 0.000005805 0.000003194 0.000011896 0.000012934 0.000005308 -0.000012872 -0.000012167 0.000004199 0.000019148 -0.000000294 -0.000003567 -0.000001376 -0.000011996 -0.000001577 0.000000764 -0.000002072 0.000005091 -0.000001144 -0.000003394 0.000005498 -0.000001219 -0.000002604 0.000001023 -0.000003139 -0.000003252 0.000006978 0.000001404 -0.000000684 -0.000000914 0.000000182 -0.000007628 0.000003288 0.000004108 0.000000245 0.000000630 -0.000000293 -0.000000913 -0.000007163 0.000012105 -0.000008652 0.000005414 0.000002245 -0.000001716 0.000000535 0.000000215 0.000001389 -0.000001212 -0.000001986 -0.000003880 0.000012703 0.000003758 -0.000001134 -0.000001638 -0.000005469 0.000002906 0.000003453 -0.000001823 -0.000005123 -0.000004526 400.51199999999983 AuxInfo=1/1/N:36,24,28,3,33,18,2,1,21,23,17,22,32,20,19,4;6,7,8,10,12;16;5/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3CC3H2RhCCCHCHCHHHClOC3OOC3O1NCHHHCHHHOC3HHCHHH/rB:s1;s2;s2;s2;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s4s18;s1;s20;s21;s21;s23;s24;s24;s24;s23;s28;s28;s28;s1;s3s32;s33;s3;s18;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP009 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 17-Jan-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 111 C1[X(C14H17ClNO5Rh)] RwB97XD Gen Freq #p freq wb97xd chkbasis scrf=(smd,solvent=1,4-dioxane) guess=read geom=(allcheck,modredundant) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.51199999999983 AuxInfo=1/1/N:36,24,28,3,33,18,2,1,21,23,17,22,32,20,19,4;6,7,8,10,12;16;5/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3CC3H2RhCCCHCHCHHHClOC3OOC3O1NCHHHCHHHOC3HHCHHH/rB:s1;s2;s2;s2;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s4s18;s1;s20;s21;s21;s23;s24;s24;s24;s23;s28;s28;s28;s1;s3s32;s33;s3;s18;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; chk=c3ab-cmdb-pre2.chk CPU= 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,5 mem=50GB #p freq wb97xd chkbasis scrf=(smd,solvent=1,4-dioxane) guess=read geom 1/10=4,18=120,29=7,30=1,38=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=31,74=-58,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=31,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. (old form). B A 2 4 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 12 12 12 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 16 12 16 14 12 1 1 1 12 1 1 1 16 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 0 2 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 229.5000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "c3ab-cmdb-pre2.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 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 17 18 18 20 21 21 23 23 24 24 24 28 28 28 32 33 36 36 36 2 20 32 3 4 5 33 35 19 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 18 19 36 21 22 23 24 28 25 26 27 29 30 31 33 34 37 38 39 1.3859 1.3336 1.3352 1.4641 1.3152 2.1577 1.3439 1.081 1.2354 2.2042 2.2056 2.1712 2.1732 2.1738 2.405 2.1009 1.4162 1.4305 1.0819 1.4404 1.0801 1.4386 1.0807 1.4164 1.0807 1.0806 1.2618 1.2689 1.5006 1.3858 1.2109 1.3467 1.4509 1.4521 1.0888 1.097 1.0934 1.0863 1.0948 1.0955 1.3719 1.0783 1.094 1.0912 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 20 1 1 1 3 3 4 2 2 33 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 5 17 17 19 4 1 20 20 22 21 21 24 23 23 23 25 25 26 23 23 23 29 29 30 1 3 3 32 18 18 18 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 17 18 18 18 19 20 21 21 21 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 33 33 36 36 36 36 36 36 20 32 32 3 4 5 4 5 5 33 35 35 6 7 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 18 19 36 36 18 21 22 23 23 24 28 28 25 26 27 26 27 27 29 30 31 30 31 31 33 32 34 34 37 38 39 38 39 39 135.5057 113.4559 110.9693 101.5476 115.6566 127.0126 106.9839 120.6711 82.8384 108.6098 125.7123 125.6188 134.4074 156.5168 99.0059 120.9259 92.6455 95.3836 92.0496 63.3978 63.6574 130.1216 92.6257 63.9502 63.9049 96.0931 108.8679 64.2521 155.6525 111.4701 91.4953 146.9333 121.4418 150.1234 87.4056 121.0849 109.0311 125.5164 125.2525 123.0403 107.2627 126.5676 126.1441 124.6089 107.1796 126.0305 126.7262 121.1844 108.4517 125.7133 125.8004 121.9916 108.036 126.3054 125.6018 121.1871 123.7628 118.0366 118.1878 104.7412 120.0414 122.1455 110.8934 126.7019 117.151 124.4678 115.8886 109.7331 110.7311 109.0787 108.9791 109.2679 109.0281 110.7704 109.0813 110.3027 109.0135 108.5455 109.0965 106.7046 109.682 134.7618 115.5488 106.9806 110.5074 111.0858 108.305 108.982 110.8494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 2 2 4 4 19 19 6 6 -1 -2 180.7032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2371 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 20 20 20 32 32 32 2 32 2 20 1 1 4 4 5 5 1 3 5 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 35 35 2 10 12 16 17 2 8 12 16 17 2 7 10 16 17 2 6 8 16 17 2 6 7 16 17 2 6 7 8 10 12 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 5 17 36 17 17 17 19 19 19 1 1 20 20 22 22 21 21 21 28 28 28 21 21 21 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 17 17 18 18 18 18 18 18 18 18 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 32 32 2 2 2 2 2 2 20 20 32 32 3 3 3 3 3 3 19 19 19 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 33 33 33 33 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 12 12 12 12 12 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 18 18 19 19 36 36 36 36 36 36 21 21 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 33 33 3 4 5 3 4 5 21 21 33 33 33 35 33 35 33 35 18 18 18 6 7 8 10 12 16 17 6 7 8 10 12 16 17 6 7 8 10 12 16 17 32 34 32 34 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 36 4 4 37 38 39 37 38 39 22 23 24 28 24 28 25 26 27 25 26 27 29 30 31 29 30 31 3 34 -176.5038 68.0992 -32.7905 0.107 -115.29 143.8203 -44.1085 139.2211 -0.131 177.3259 -0.0422 -177.3663 121.5909 -55.7333 -146.7138 35.962 -93.34 154.8015 34.7266 -172.506 -114.7633 -156.0838 -90.778 -117.7145 4.2138 91.7996 -34.8946 22.8481 -18.4724 46.8333 19.8969 141.8251 -130.5891 70.6365 128.3792 87.0587 152.3645 125.4281 -112.6437 -25.0579 -0.0322 -178.9608 177.2951 -1.6335 -92.8266 158.8717 -158.438 91.4458 2.6269 154.7234 -158.7354 158.0064 35.8754 -53.4584 -38.9975 158.0315 -159.081 -164.4943 56.8135 73.7214 -158.5249 158.7676 -23.4621 -111.0036 20.1954 159.5535 -158.4956 -77.7563 118.9559 30.9938 -103.6406 -138.1519 -69.5152 -144.9516 -67.9238 126.2931 -0.8427 177.3984 -175.9122 2.3289 1.7729 179.0217 176.8585 -5.8927 -0.4322 177.5236 -178.6827 -0.727 -2.0245 -179.3963 -179.2485 3.3797 1.5279 178.923 -176.4256 0.9695 -3.6346 177.6921 -22.2556 156.4158 95.3168 -146.9843 -23.5154 -83.4319 34.2671 157.736 -18.8267 166.6573 -176.5586 -15.2552 9.2338 170.5372 -29.4283 90.9163 -149.0989 167.655 -72.0004 47.9844 17.8553 137.848 -102.3444 179.3706 -60.6367 59.1709 0.0972 179.254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02447 0.00050 0.00082 0.00110 0.00138 0.00247 0.00622 0.00656 0.00753 0.00898 0.01050 0.01238 0.01248 0.01267 0.01395 0.01457 0.01540 0.01647 0.01680 0.01835 0.01932 0.02028 0.02104 0.02221 0.02354 0.02512 0.02599 0.03106 0.03208 0.03286 0.03472 0.03698 0.03983 0.04281 0.04485 0.04597 0.05004 0.05418 0.05819 0.05912 0.06165 0.06222 0.06309 0.06392 0.07257 0.07798 0.08091 0.08947 0.09863 0.10106 0.10776 0.10911 0.11788 0.12717 0.13149 0.13666 0.13743 0.13917 0.15155 0.16879 0.17057 0.17190 0.17752 0.17873 0.18322 0.18553 0.19166 0.20450 0.21841 0.22193 0.22353 0.23601 0.24631 0.24969 0.25246 0.27656 0.28128 0.28654 0.30975 0.31646 0.31988 0.33508 0.33865 0.34220 0.34657 0.34979 0.35111 0.35565 0.35777 0.35969 0.36551 0.37284 0.37869 0.38019 0.38196 0.38264 0.38305 0.38389 0.38596 0.39038 0.39172 0.40412 0.41883 0.44683 0.54904 0.56086 0.57627 0.58088 0.66204 0.80596 0.90357 Angle between NR and scaled steps= 34.50 degrees. Angle between quadratic step and forces= 42.09 degrees. 1 2 3 4 0.01821187 0.00166984 0.00000144 0.00000000 0.00089069 0.00005514 0.00005514 0.00005514 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 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.61889 2.52012 2.52323 2.76682 2.48537 4.07738 2.53962 2.04276 2.33457 4.16525 4.16806 4.10306 4.10667 4.10792 4.54481 3.97007 2.67619 2.70321 2.04446 2.72201 2.04113 2.71857 2.04219 2.67655 2.04224 2.04195 2.38454 2.39791 2.83567 2.61871 2.28834 2.54488 2.74187 2.74409 2.05745 2.07304 2.06630 2.05288 2.06893 2.07021 2.59242 2.03772 2.06735 2.06206 2.06005 2.36502 1.98018 1.93678 1.77234 2.01859 2.21679 1.86722 2.10611 1.44580 1.89560 2.19409 2.19246 2.34585 2.73173 1.72798 2.11056 1.61697 1.66476 1.60657 1.10650 1.11103 2.27105 1.61662 1.11614 1.11535 1.67714 1.90010 1.12141 2.71665 1.94552 1.59689 2.56447 2.11956 2.62015 1.52551 2.11333 1.90295 2.19067 2.18607 2.14746 1.87209 2.20902 2.20163 2.17484 1.87064 2.19965 2.21179 2.11507 1.89284 2.19411 2.19563 2.12915 1.88558 2.20444 2.19216 2.11511 2.16007 2.06013 2.06277 1.82808 2.09512 2.13184 1.93545 2.21137 2.04467 2.17237 2.02264 1.91520 1.93262 1.90378 1.90204 1.90709 1.90290 1.93331 1.90383 1.92515 1.90264 1.89448 1.90409 1.86235 1.91431 2.35204 2.01671 1.86716 1.92872 1.93881 1.89028 1.90209 1.93469 3.15387 3.16318 -3.08057 1.18855 -0.57230 0.00187 -2.01219 2.51014 -0.76984 2.42987 -0.00229 3.09492 -0.00074 -3.09563 2.12216 -0.97273 -2.56064 0.62766 -1.62909 2.70180 0.60609 -3.01080 -2.00300 -2.72418 -1.58438 -2.05451 0.07354 1.60220 -0.60903 0.39877 -0.32240 0.81740 0.34727 2.47532 -2.27921 1.23284 2.24064 1.51946 2.65926 2.18913 -1.96600 -0.43734 -0.00056 -3.12346 3.09438 -0.02851 -1.62013 2.77283 -2.76527 1.59603 0.04585 2.70043 -2.77045 2.75773 0.62614 -0.93302 -0.68063 2.75817 -2.77649 -2.87097 0.99158 1.28668 -2.76678 2.77102 -0.40949 -1.93738 0.35248 2.78473 -2.76627 -1.35710 2.07617 0.54094 -1.80887 -2.41121 -1.21327 -2.52988 -1.18549 2.20423 -0.01471 3.09619 -3.07025 0.04065 0.03094 3.12452 3.08676 -0.10285 -0.00754 3.09837 -3.11860 -0.01269 -0.03533 -3.13106 -3.12848 0.05899 0.02667 3.12280 -3.07921 0.01692 -0.06344 3.10131 -0.38843 2.72997 1.66359 -2.56536 -0.41042 -1.45616 0.59807 2.75301 -0.32859 2.90872 -3.08153 -0.26625 0.16116 2.97644 -0.51362 1.58679 -2.60227 2.92613 -1.25664 0.83749 0.31163 2.40590 -1.78625 3.13061 -1.05831 1.03273 0.00170 3.12857 0.00005 -0.00002 -0.00002 0.00003 0.01345 0.00029 -0.00002 0.00000 -0.00101 0.00004 -0.00002 -0.00003 -0.00006 -0.00005 0.00000 0.00083 -0.00008 0.00003 -0.00000 0.00012 0.00000 0.00004 0.00000 0.00012 0.00000 -0.00000 0.00049 -0.00032 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00004 -0.00009 0.00001 0.00000 0.00016 0.00012 -0.00016 0.00005 -0.00003 -0.00003 0.00002 -0.00014 -0.00003 -0.00018 -0.00018 -0.00008 0.00050 0.00004 0.00005 0.00005 -0.00029 -0.00002 0.00005 0.00008 -0.00035 0.00003 0.00005 -0.00012 0.00002 -0.00032 0.00003 -0.00010 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00006 -0.00000 0.00001 0.00007 -0.00005 -0.00002 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00005 -0.00002 0.00008 0.00202 0.00027 -0.00013 -0.00014 -0.00144 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 -0.00001 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 -0.00056 -0.00109 0.00001 -0.00012 0.00010 0.00001 -0.00012 0.00010 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00009 -0.00026 -0.00025 0.00009 0.00012 -0.00004 -0.00001 -0.00005 -0.00006 -0.00001 0.00012 0.00015 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00021 0.00024 0.00008 0.00011 0.00007 0.00006 0.00011 0.00001 0.00000 -0.00000 -0.00000 -0.00022 0.00001 0.00004 -0.00003 0.00020 -0.00017 0.00003 0.00002 0.00004 0.00004 -0.00021 -0.00006 -0.00002 0.00003 0.00030 -0.00005 0.00002 0.00003 0.00005 -0.00001 -0.00020 -0.00007 -0.00012 0.00000 0.00048 0.00045 0.00040 0.00044 0.00029 0.00042 -0.00005 0.00034 0.00003 0.00001 0.00002 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00074 0.00054 0.00008 0.00027 0.00009 0.00009 0.00009 -0.00009 -0.00009 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01101 0.00882 0.00792 -0.00494 0.21485 -0.00999 0.00394 0.00057 -0.18583 0.00100 0.00362 -0.00027 -0.00167 -0.00344 0.00051 0.01629 -0.00042 0.00112 0.00018 -0.00163 -0.00010 -0.00136 -0.00001 0.00182 0.00009 -0.00021 -0.01518 0.02000 -0.00648 -0.00873 0.00279 0.00201 -0.00075 -0.00035 0.00004 0.00028 0.00014 -0.00011 0.00015 0.00028 -0.00655 0.00021 0.00008 0.00002 -0.00056 0.00158 0.00291 -0.00413 0.00014 0.00931 -0.00610 0.00863 -0.00404 -0.00224 0.00073 0.00196 -0.00272 -0.00196 -0.00203 -0.00252 -0.00062 -0.00263 0.00123 0.00537 -0.00080 0.00020 0.00056 0.00140 0.00000 0.00053 0.00043 -0.00306 0.00003 -0.00066 0.00491 -0.00087 -0.00443 -0.00126 0.00500 -0.00451 0.00089 0.00081 -0.00073 0.00003 0.00188 -0.00093 0.00062 0.00032 -0.00100 -0.00020 0.00078 -0.00048 -0.00122 0.00119 -0.00015 -0.00107 -0.00152 -0.00081 0.00022 0.00060 0.00424 -0.00685 0.01702 -0.01016 0.00354 0.00071 0.00555 0.00059 -0.00599 0.00123 -0.00105 -0.00005 -0.00023 0.00061 0.00038 -0.00004 -0.00015 -0.00058 -0.00052 0.00048 0.00013 0.00017 -0.00010 -0.00017 -0.00349 -0.00028 -0.00138 0.00161 -0.00269 0.00238 -0.00253 0.00019 0.00160 0.00098 0.00141 -0.01240 -0.01134 -0.02601 -0.02700 -0.00261 -0.01728 -0.01827 0.02494 0.01619 0.00103 0.00772 0.00326 0.00404 0.01754 0.01832 0.01873 0.01952 0.01157 -0.00139 0.00355 0.00789 0.00314 0.00662 0.00524 0.00638 0.00488 0.00088 -0.00937 -0.01412 -0.01064 -0.01201 -0.01087 -0.01237 -0.01637 -0.00076 -0.00551 -0.00203 -0.00341 -0.00227 -0.00377 -0.00777 -0.00288 0.00072 -0.00351 0.00009 -0.00182 -0.00065 0.00048 0.00212 0.00684 0.00344 -0.00033 -0.00018 0.00155 0.00651 0.00018 0.00039 -0.00030 0.00476 0.00599 0.00180 -0.00070 -0.00108 0.00095 0.01037 0.00161 0.00096 0.00028 0.00196 0.00945 0.00496 0.00626 0.00479 0.00495 -0.00236 -0.00074 0.00582 0.00125 0.00146 -0.00017 0.00003 -0.00160 0.00037 -0.00023 0.00175 -0.00040 -0.00125 -0.00061 -0.00146 0.00138 0.00124 -0.00066 -0.00080 -0.00059 -0.00046 0.00024 0.00037 0.00087 0.00077 0.00329 0.00373 -0.00248 -0.00254 -0.00137 -0.00260 -0.00265 -0.00149 -0.00149 -0.00270 0.00045 0.00099 -0.00162 -0.00109 -0.00036 -0.00017 -0.00026 -0.00063 -0.00044 -0.00054 -0.00060 -0.00040 -0.00022 0.00015 0.00035 0.00053 0.00123 -0.00164 -0.01098 0.00882 0.00792 -0.00492 0.21482 -0.01004 0.00393 0.00057 -0.18586 0.00101 0.00362 -0.00026 -0.00168 -0.00345 0.00051 0.01619 -0.00044 0.00111 0.00018 -0.00162 -0.00010 -0.00136 -0.00001 0.00184 0.00009 -0.00021 -0.01507 0.02020 -0.00648 -0.00873 0.00279 0.00201 -0.00075 -0.00035 0.00004 0.00028 0.00014 -0.00011 0.00015 0.00028 -0.00658 0.00021 0.00008 0.00002 -0.00056 0.00154 0.00295 -0.00416 0.00007 0.00923 -0.00605 0.00872 -0.00417 -0.00225 0.00077 0.00194 -0.00274 -0.00194 -0.00197 -0.00247 -0.00056 -0.00256 0.00121 0.00529 -0.00080 0.00020 0.00056 0.00139 0.00000 0.00053 0.00043 -0.00305 0.00004 -0.00067 0.00487 -0.00088 -0.00443 -0.00127 0.00494 -0.00445 0.00090 0.00082 -0.00074 0.00003 0.00188 -0.00092 0.00062 0.00031 -0.00099 -0.00021 0.00078 -0.00048 -0.00122 0.00117 -0.00015 -0.00105 -0.00152 -0.00081 0.00022 0.00060 0.00414 -0.00664 0.01691 -0.01027 0.00373 0.00071 0.00555 0.00059 -0.00599 0.00123 -0.00105 -0.00005 -0.00023 0.00061 0.00038 -0.00004 -0.00015 -0.00058 -0.00052 0.00048 0.00013 0.00018 -0.00010 -0.00017 -0.00350 -0.00029 -0.00138 0.00162 -0.00270 0.00238 -0.00253 0.00020 0.00160 0.00098 0.00143 -0.01270 -0.01131 -0.02611 -0.02700 -0.00258 -0.01739 -0.01827 0.02492 0.01621 0.00101 0.00767 0.00324 0.00404 0.01753 0.01833 0.01868 0.01948 0.01170 -0.00130 0.00379 0.00784 0.00313 0.00662 0.00527 0.00639 0.00488 0.00094 -0.00938 -0.01410 -0.01061 -0.01195 -0.01083 -0.01234 -0.01628 -0.00070 -0.00541 -0.00192 -0.00327 -0.00215 -0.00366 -0.00760 -0.00288 0.00073 -0.00352 0.00008 -0.00175 -0.00067 0.00047 0.00214 0.00678 0.00346 -0.00032 -0.00018 0.00157 0.00646 0.00022 0.00038 -0.00031 0.00476 0.00595 0.00180 -0.00068 -0.00105 0.00098 0.01026 0.00162 0.00096 0.00027 0.00196 0.00945 0.00505 0.00631 0.00487 0.00501 -0.00218 -0.00070 0.00587 0.00126 0.00146 -0.00017 0.00004 -0.00160 0.00037 -0.00023 0.00175 -0.00040 -0.00125 -0.00061 -0.00146 0.00137 0.00124 -0.00066 -0.00080 -0.00058 -0.00046 0.00024 0.00037 0.00107 0.00095 0.00343 0.00388 -0.00247 -0.00253 -0.00136 -0.00261 -0.00266 -0.00150 -0.00149 -0.00270 0.00045 0.00098 -0.00162 -0.00109 -0.00036 -0.00017 -0.00026 -0.00063 -0.00044 -0.00054 -0.00060 -0.00040 -0.00022 0.00015 0.00035 0.00053 0.00124 -0.00164 2.60790 2.52894 2.53115 2.76190 2.70019 4.06733 2.54355 2.04334 2.14871 4.16626 4.17168 4.10280 4.10499 4.10447 4.54532 3.98626 2.67575 2.70432 2.04464 2.72039 2.04103 2.71721 2.04218 2.67839 2.04234 2.04174 2.36947 2.41812 2.82919 2.60998 2.29113 2.54689 2.74111 2.74374 2.05749 2.07332 2.06643 2.05278 2.06908 2.07049 2.58585 2.03793 2.06743 2.06207 2.05948 2.36657 1.98313 1.93262 1.77241 2.02782 2.21074 1.87594 2.10194 1.44356 1.89636 2.19603 2.18972 2.34391 2.72977 1.72550 2.11000 1.61440 1.66597 1.61185 1.10570 1.11123 2.27162 1.61801 1.11614 1.11588 1.67757 1.89706 1.12145 2.71598 1.95039 1.59601 2.56004 2.11829 2.62509 1.52106 2.11423 1.90377 2.18994 2.18610 2.14934 1.87117 2.20964 2.20194 2.17384 1.87043 2.20043 2.21131 2.11384 1.89401 2.19396 2.19458 2.12763 1.88478 2.20466 2.19276 2.11925 2.15343 2.07704 2.05250 1.83181 2.09583 2.13739 1.93604 2.20537 2.04591 2.17133 2.02259 1.91497 1.93323 1.90417 1.90200 1.90693 1.90232 1.93278 1.90431 1.92528 1.90282 1.89438 1.90392 1.85885 1.91402 2.35066 2.01832 1.86447 1.93110 1.93629 1.89047 1.90369 1.93567 3.15530 3.15048 -3.09188 1.16244 -0.59930 -0.00072 -2.02958 2.49186 -0.74492 2.44608 -0.00128 3.10259 0.00250 -3.09158 2.13969 -0.95440 -2.54196 0.64714 -1.61739 2.70050 0.60988 -3.00296 -1.99987 -2.71756 -1.57911 -2.04811 0.07843 1.60315 -0.61841 0.38468 -0.33301 0.80544 0.33644 2.46298 -2.29549 1.23214 2.23523 1.51754 2.65599 2.18698 -1.96966 -0.44494 -0.00344 -3.12273 3.09086 -0.02843 -1.62187 2.77217 -2.76479 1.59817 0.05263 2.70389 -2.77077 2.75755 0.62772 -0.92656 -0.68041 2.75855 -2.77679 -2.86620 0.99753 1.28848 -2.76746 2.76997 -0.40851 -1.92712 0.35410 2.78570 -2.76600 -1.35514 2.08562 0.54599 -1.80256 -2.40633 -1.20826 -2.53206 -1.18619 2.21010 -0.01345 3.09764 -3.07041 0.04068 0.02934 3.12489 3.08654 -0.10110 -0.00795 3.09712 -3.11921 -0.01415 -0.03396 -3.12982 -3.12914 0.05819 0.02609 3.12234 -3.07896 0.01729 -0.06237 3.10226 -0.38500 2.73386 1.66112 -2.56789 -0.41178 -1.45877 0.59541 2.75151 -0.33008 2.90602 -3.08108 -0.26527 0.15954 2.97535 -0.51398 1.58662 -2.60253 2.92550 -1.25709 0.83695 0.31104 2.40551 -1.78647 3.13076 -1.05796 1.03325 0.00294 3.12694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.013452 0.000862 0.164342 0.019170 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.342152e-03 Grimme-D2 -0.0363890918 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.385856 0.000000 2.208318 1.464138 0.000000 2.286635 1.315200 2.235715 0.000000 3.190018 2.157655 3.165779 2.382786 0.000000 5.264889 4.021144 4.537330 3.914517 2.204157 0.000000 5.287816 4.272008 4.959694 4.475826 2.205643 1.416181 0.000000 4.611182 3.291878 3.404108 3.385264 2.171247 1.430475 2.317970 0.000000 5.912593 4.650814 5.220680 4.248392 2.913964 1.081881 2.226249 2.236788 0.000000 4.651657 3.767975 4.245052 4.377656 2.173157 2.300235 1.440424 2.310285 3.345957 0.000000 5.971122 5.074775 5.913747 5.215996 2.937580 2.234918 1.080118 3.362500 2.688454 2.253173 0.000000 4.211557 3.132722 3.191826 3.753464 2.173820 2.309006 2.317837 1.438604 3.353214 1.416367 3.359864 0.000000 4.851128 3.483982 3.279220 3.376316 2.923626 2.243382 3.359507 1.080681 2.692123 3.356232 4.370181 2.257613 0.000000 4.866512 4.251982 4.751147 5.051376 2.884903 3.343316 2.249468 3.354493 4.355028 1.080708 2.708366 2.228184 4.368169 0.000000 4.052180 3.142739 2.798127 4.002811 2.895167 3.355673 3.360945 2.253435 4.367124 2.226119 4.368382 1.080554 2.725112 2.677626 0.000000 3.467782 3.378355 4.675240 3.842835 2.405012 4.180249 3.431479 4.473622 4.787980 3.283209 3.511575 3.995476 5.313754 3.220512 4.501013 0.000000 3.896846 3.064861 4.279344 2.329624 2.100871 3.113877 3.503645 3.530883 3.090595 4.097366 3.833637 4.130266 3.916717 4.808178 4.871339 3.120948 0.000000 3.925140 3.137093 4.180363 1.983471 2.958284 3.909866 4.571881 4.039411 3.766212 5.059835 5.012980 4.793907 4.101244 5.822384 5.391326 4.123847 1.261846 0.000000 3.389059 2.550407 3.278772 1.235402 3.145072 4.218751 5.003561 3.903174 4.238835 5.206950 5.653781 4.615452 3.719911 5.984375 4.994540 4.611964 2.232073 1.268922 0.000000 1.333590 2.517086 3.539193 3.146529 3.788824 5.982109 5.799485 5.578303 6.579765 5.257762 6.286758 5.132333 5.949513 5.305451 5.081600 3.180414 4.170649 4.296568 4.056097 0.000000 2.355662 3.131270 4.385102 3.230424 3.988937 6.093096 5.967802 5.950240 6.495570 5.749727 6.301968 5.761807 6.322704 5.897483 5.933595 3.173258 3.669156 3.717729 3.778238 1.385760 0.000000 2.724131 3.105669 4.339359 2.704444 3.952848 5.855456 5.987444 5.744832 6.086334 5.974770 6.357288 5.850472 5.972503 6.325194 6.115545 3.709550 3.104112 2.815121 2.889722 2.274293 1.210937 0.000000 3.487345 4.343986 5.611228 4.519433 4.885314 6.960304 6.621789 6.977440 7.359562 6.430294 6.773895 6.678469 7.466563 6.405408 6.882054 3.407139 4.538798 4.756504 5.019436 2.250553 1.346692 2.286745 0.000000 4.720191 5.371553 6.718783 5.255754 5.611569 7.484086 7.182482 7.718079 7.703884 7.252894 7.175192 7.603450 8.204714 7.295089 7.954461 4.105069 4.769043 4.942143 5.461727 3.597893 2.387910 2.757117 1.450933 0.000000 4.813938 5.362458 6.669260 5.005750 5.734896 7.521540 7.420564 7.728219 7.629844 7.585301 7.477047 7.792940 8.092308 7.770485 8.163276 4.640269 4.577792 4.493453 4.991400 3.855756 2.503378 2.386467 2.087424 1.088755 0.000000 5.107986 5.550105 6.975875 5.408593 5.357929 7.056352 6.657311 7.479528 7.227014 6.876181 6.507364 7.395172 8.060047 6.909944 7.870369 3.694685 4.460507 4.854899 5.586727 4.086022 2.923868 3.224585 2.106060 1.097007 1.779238 0.000000 5.530758 6.320501 7.619702 6.275646 6.636410 8.535340 8.165611 8.761155 8.773808 8.183473 8.114943 8.573205 9.260549 8.136301 8.875771 4.966372 5.860461 6.017916 6.499199 4.305995 3.240246 3.711804 2.082777 1.093436 1.779516 1.783587 0.000000 3.967142 4.942294 6.111720 5.435046 5.366961 7.459497 6.876276 7.459582 8.001372 6.491304 6.969510 6.894475 8.068745 6.223753 7.007739 3.472917 5.478854 5.903215 6.138545 2.684908 2.477024 3.610234 1.452108 2.460422 3.374559 2.836904 2.632958 0.000000 3.416380 4.504660 5.508114 5.225651 5.148764 7.292567 6.705359 7.115795 7.950201 6.106625 6.925664 6.404571 7.706442 5.778774 6.371207 3.459675 5.627223 6.047369 6.098484 2.236805 2.622018 3.832846 2.099423 3.390032 4.175243 3.790332 3.646322 1.086340 0.000000 4.840413 5.916577 7.026829 6.375654 6.452075 8.546957 7.960972 8.540379 9.067415 7.570917 8.021531 7.968117 9.124497 7.263967 8.039337 4.544626 6.461323 6.803131 7.021394 3.520692 3.259238 4.322579 2.084879 2.724105 3.636911 3.255324 2.438947 1.094830 1.775880 0.000000 4.497426 5.258830 6.504680 5.750971 5.240690 7.189337 6.447259 7.361984 7.724965 6.150828 6.392533 6.768568 8.085551 5.803856 6.994809 3.034475 5.407240 6.038258 6.446638 3.344113 3.083325 4.125562 2.100642 2.732170 3.755545 2.671277 2.947407 1.095506 1.771243 1.784257 0.000000 1.335236 2.275207 2.220348 3.214140 4.268456 6.193107 6.262047 5.304123 6.901164 5.427263 7.033244 4.783125 5.396568 5.571461 4.326226 4.651863 5.138859 5.039687 4.272410 2.199044 3.396266 3.787274 4.414781 5.728730 5.812395 6.246856 6.411869 4.714007 3.966953 5.432854 5.375911 0.000000 2.172062 2.281588 1.343910 3.173065 4.240271 5.809832 6.078785 4.687810 6.531337 5.201532 6.989665 4.248708 4.587234 5.495773 3.641389 5.253836 5.309797 5.151393 4.203398 3.378768 4.463504 4.616796 5.601921 6.847768 6.847690 7.273158 7.619328 5.961616 5.218829 6.747887 6.518826 1.371852 0.000000 3.162556 3.353103 2.238245 4.176870 5.258423 6.697393 6.988952 5.478303 7.432450 6.027740 7.931834 4.996737 5.276584 6.273008 4.235106 6.266757 6.363666 6.147488 5.123180 4.258041 5.392006 5.565541 6.481235 7.759941 7.753861 8.248194 8.469284 6.762779 5.947437 7.467425 7.376180 2.078635 1.078317 0.000000 3.259449 2.271548 1.080983 2.693739 3.433732 4.265816 4.907400 2.962653 4.902527 4.270352 5.937083 2.993937 2.568207 4.924469 2.600426 5.331859 4.568029 4.436761 3.502915 4.580228 5.331346 5.153732 6.578858 7.611192 7.508009 7.795951 8.556169 7.115109 6.535520 8.058839 7.440447 3.261897 2.160265 2.735210 0.000000 5.171680 4.562573 5.578232 3.365522 4.367470 5.059593 5.740932 5.379043 4.660983 6.414642 6.005473 6.237742 5.372479 7.168021 6.877525 5.193940 2.371494 1.500571 2.379231 5.328913 4.446450 3.368200 5.286961 5.074575 4.394821 4.963428 6.077729 6.583273 6.924316 7.355566 6.718989 6.262110 6.463106 7.420233 5.815586 0.000000 5.074597 4.757379 5.860284 3.656918 4.830978 5.865967 6.386478 6.131319 5.578824 6.945444 6.608482 6.823011 6.177232 7.587805 7.386995 5.227946 2.893894 2.099379 2.816330 4.997641 3.932225 2.813331 4.643022 4.281288 3.476132 4.301339 5.217496 6.022233 6.461022 6.682344 6.246735 6.151194 6.559362 7.506477 6.266854 1.093993 0.000000 5.715460 5.040166 5.832899 3.747110 5.049406 5.532889 6.407313 5.719584 5.051145 7.067551 6.760370 6.713809 5.508428 7.896695 7.300377 6.153156 3.213162 2.142353 2.562738 6.019902 5.227476 4.077456 6.160548 5.986418 5.215446 5.970538 6.955425 7.492526 7.776441 8.240245 7.706937 6.666947 6.718388 7.592470 5.939581 1.091193 1.771265 0.000000 5.907359 5.239273 6.324324 4.130094 4.604006 4.993637 5.602902 5.590566 4.446083 6.482938 5.691514 6.492376 5.697432 7.232573 7.258499 5.294903 2.525286 2.148749 3.256052 5.990470 5.053145 4.093206 5.725258 5.348389 4.754067 5.021344 6.335246 6.947617 7.374650 7.730165 6.921736 7.081045 7.289315 8.282306 6.514506 1.090130 1.777929 1.796060 0.000000 C14H17ClNO5Rh C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.51199999999983 AuxInfo=1/1/N:36,24,28,3,33,18,2,1,21,23,17,22,32,20,19,4;6,7,8,10,12;16;5/E:(2,3);(1,2,3,4,5);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;;/rA:39C3CC3H2RhCCCHCHCHHHClOC3OOC3O1NCHHHCHHHOC3HHCHHH/rB:s1;s2;s2;s2;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s4s18;s1;s20;s21;s21;s23;s24;s24;s24;s23;s28;s28;s28;s1;s3s32;s33;s3;s18;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3334676 0.2073610 0.1969587 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 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1545.10227178658 -1545.10227179 1 1.468017575139e+03 -8.447217922242e+03 3.013290929881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710474812 LenY= 6710278120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-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 45. 12232 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 1.28D+02 3.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.78D+01 9.01D-01. 117 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 7.71D-01 1.35D-01. 117 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 1.49D-02 1.46D-02. 117 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 1.78D-04 1.30D-03. 117 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 1.45D-06 9.24D-05. 115 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 8.95D-09 6.87D-06. 52 vectors produced by pass 7 Test12= 2.98D-14 1.00D-09 XBig12= 5.54D-11 6.24D-07. 3 vectors produced by pass 8 Test12= 2.98D-14 1.00D-09 XBig12= 3.04D-13 4.25D-08. 3 vectors produced by pass 9 Test12= 2.98D-14 1.00D-09 XBig12= 1.69D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 875 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.002 -1.078 237.832 5.021 -6.747 220.605 263.812 4.565 239.618 11.100 -4.909 232.742 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT15232.400S 2024-01-17T18:52:52.000 -101.61280 -19.34408 -19.32778 -19.26817 -19.25948 -19.23787 -14.47680 -10.44673 -10.42214 -10.41744 -10.34865 -10.34432 -10.34371 -10.34153 -10.34018 -10.33461 -10.31135 -10.31128 -10.29544 -10.28445 -10.28114 -9.49515 -7.24028 -7.23522 -7.23506 -3.37942 -2.14560 -2.11336 -2.11153 -1.25539 -1.20600 -1.18132 -1.12231 -1.08584 -1.04091 -1.02531 -0.89991 -0.86136 -0.84960 -0.84310 -0.83212 -0.81766 -0.81007 -0.79381 -0.72346 -0.69257 -0.66720 -0.66626 -0.66026 -0.65054 -0.62338 -0.61745 -0.59767 -0.58775 -0.57408 -0.56888 -0.55595 -0.54954 -0.53972 -0.53079 -0.52102 -0.52049 -0.51634 -0.50926 -0.49714 -0.49186 -0.49172 -0.48257 -0.47852 -0.47752 -0.47539 -0.46875 -0.46563 -0.45239 -0.44967 -0.42210 -0.41803 -0.41453 -0.40018 -0.39115 -0.38394 -0.37994 -0.36178 -0.35235 -0.34865 -0.33534 -0.32502 -0.31849 -0.31011 -0.29210 -0.28436 -0.00191 0.00187 0.05434 0.08485 0.08679 0.09254 0.09976 0.10394 0.11123 0.11338 0.12930 0.14039 0.17813 0.18415 0.19376 0.20074 0.20640 0.21900 0.22393 0.23301 0.23474 0.24386 0.24523 0.25030 0.25678 0.26141 0.26510 0.27222 0.27411 0.27559 0.27872 0.28014 0.28894 0.29057 0.29206 0.30712 0.31068 0.32182 0.32346 0.32556 0.33380 0.34429 0.35787 0.37576 0.38004 0.39166 0.39504 0.40583 0.41011 0.45356 0.46067 0.47423 0.47723 0.49459 0.50875 0.51905 0.52789 0.53537 0.56927 0.57275 0.58067 0.58727 0.60186 0.60676 0.62146 0.62991 0.63950 0.65024 0.65554 0.65691 0.67170 0.67571 0.68071 0.68221 0.69707 0.70056 0.71040 0.71657 0.72134 0.72655 0.73293 0.74130 0.75135 0.76031 0.76663 0.77845 0.79036 0.79869 0.81075 0.82020 0.82790 0.83713 0.85023 0.85194 0.85526 0.87143 0.87727 0.87898 0.89191 0.89986 0.90754 0.91660 0.91881 0.92245 0.92778 0.93717 0.94050 0.94444 0.95483 0.96585 0.97324 0.97621 0.98194 0.98796 0.99165 1.00452 1.01211 1.01407 1.03150 1.03491 1.03927 1.04190 1.04678 1.05467 1.06391 1.07363 1.07868 1.08146 1.08445 1.09622 1.10570 1.11367 1.12550 1.13237 1.15123 1.15729 1.18497 1.19825 1.20487 1.21593 1.23686 1.24751 1.26146 1.27050 1.27983 1.29570 1.30233 1.32179 1.32553 1.33145 1.35408 1.36309 1.37441 1.38205 1.39923 1.40244 1.41409 1.41701 1.43392 1.44690 1.45539 1.46293 1.47721 1.49871 1.50990 1.53093 1.53570 1.55010 1.55681 1.56019 1.58057 1.59041 1.60156 1.61049 1.66353 1.67538 1.69430 1.69553 1.70214 1.72528 1.73461 1.75321 1.78040 1.79860 1.80804 1.81740 1.83735 1.85378 1.86166 1.86718 1.88692 1.89118 1.90528 1.91007 1.91695 1.92941 1.93489 1.95415 1.95974 1.96662 1.97389 1.98790 2.00624 2.01596 2.02663 2.03062 2.04138 2.05765 2.06640 2.06954 2.08318 2.09148 2.09669 2.11555 2.12846 2.13330 2.13631 2.13853 2.14155 2.15530 2.15898 2.16414 2.16703 2.17760 2.19295 2.19893 2.20456 2.20822 2.22080 2.22810 2.23529 2.25505 2.26064 2.26496 2.28250 2.31669 2.32487 2.35143 2.36994 2.37583 2.38157 2.40424 2.42685 2.44825 2.46074 2.47970 2.49244 2.49605 2.50308 2.51663 2.52161 2.52517 2.53137 2.53521 2.54567 2.54779 2.55383 2.57120 2.57542 2.59051 2.59316 2.60463 2.61705 2.63580 2.63983 2.64941 2.66993 2.68341 2.69636 2.71568 2.75367 2.76791 2.77236 2.78048 2.78754 2.79121 2.79519 2.80346 2.81416 2.81907 2.82478 2.85251 2.85616 2.86786 2.87988 2.89055 2.91078 2.93627 2.96275 2.96541 2.97483 3.00016 3.00876 3.01496 3.02683 3.05556 3.07445 3.11522 3.14842 3.17524 3.17928 3.21228 3.22709 3.25158 3.29826 3.32123 3.34333 3.34768 3.36796 3.37554 3.38050 3.38959 3.43095 3.47249 3.51387 3.52811 3.54193 3.55846 3.56129 3.60826 3.82632 3.85456 3.87701 3.88471 37.53340 37.79609 38.06728 49.64830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C H Rh C C C H C H C H H H Cl O C O O C O N C H H H C H H H O C H H C H H H 0.613027 -0.390702 -0.163950 0.426384 0.098340 -0.108683 -0.129457 -0.185551 0.199088 -0.125379 0.201408 -0.128867 0.191321 0.207303 0.192865 -0.394115 -0.478181 0.650487 -0.525184 -0.513371 0.799995 -0.485487 -0.458001 -0.227791 0.164253 0.159641 0.135937 -0.220252 0.173599 0.135036 0.154208 -0.416450 0.079569 0.171487 0.146426 -0.456885 0.188474 0.159403 0.160054 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 8 10 12 16 17 18 19 20 21 22 23 24 28 32 33 36 C C C Rh C C C C C Cl O C O O C O N C C O C C 0.613027 -0.390702 -0.017524 0.098340 0.090405 0.071951 0.005770 0.081923 0.063998 -0.394115 -0.478181 0.650487 -0.098800 -0.513371 0.799995 -0.485487 -0.458001 0.232040 0.242591 -0.416450 0.251056 0.051046 0.00000 1.65513044e+00 -3.13931953e-01 2.77357472e-02 2.81001832e+02 -1.07776205e+00 2.37831960e+02 5.02093825e+00 -6.74653104e+00 2.20605278e+02 -905.7441 -16.1948 -8.5163 0.0004 0.0010 0.0022 2.1669 29.5652 51.2088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -905.7430 29.0975 51.1088 56.6913 65.3316 70.0629 84.2716 88.1841 100.4909 117.1564 122.1108 123.7727 140.0625 147.0097 157.6982 180.7444 207.8243 213.1530 215.3895 252.8202 262.4002 272.3642 288.3153 297.9965 307.2479 356.2385 362.6683 376.4023 414.8746 424.5281 459.0975 495.9906 549.7916 592.4323 599.7146 613.5455 635.4124 657.8416 700.5758 732.2413 740.8861 778.3195 811.4665 836.5001 843.5836 861.2623 877.9237 878.3521 898.5943 904.6543 906.1326 958.7340 963.0822 970.0520 1022.5940 1030.0229 1046.6208 1053.7070 1071.3971 1073.3117 1086.6547 1088.3099 1092.3785 1094.7405 1119.3264 1140.9341 1150.0971 1182.6598 1192.1345 1202.3832 1244.4386 1297.4560 1301.3557 1328.7490 1384.6020 1402.0316 1413.0206 1421.7379 1436.4067 1455.9344 1471.1142 1474.3323 1476.6964 1484.0814 1490.6640 1493.0604 1498.7364 1511.4933 1521.8560 1545.3473 1565.0991 1609.5172 1641.6112 1730.6779 1873.3186 3057.7823 3066.3374 3090.4257 3132.6456 3138.1648 3178.4798 3204.4765 3204.7415 3225.1991 3282.6302 3285.0850 3292.8409 3300.9332 3304.9163 3313.6448 3328.0005 1.2524 5.8481 3.4763 3.6157 3.7408 2.3165 1.4381 2.9356 5.6632 4.1842 4.6843 1.8869 3.5090 11.2906 4.3429 9.1253 1.8596 3.6366 3.9979 4.9641 3.4876 4.5213 5.7380 7.8873 8.4564 6.5070 6.3228 3.1695 5.3833 5.6853 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