Gaussian 16 GINC-GM-HPC2-COMP004 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 11-Mar-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RwB97XD Gen FOpt #p opt=calcfc freq wb97xd scrf=(smd,solvent=1,4-dioxane) gen pseudo=read nosymm 314.48569999999995 0 1 AuxInfo=1/1/N:15,19,31,23,27,4,2,6,3,5;11,9,8,10;7;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);;/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;;/rA:34RhCCCCCClOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s1;s8;s1s9;s9;s11;s11;s11;s4;s15;s15;s15;s2;s19;s19;s19;s3;s23;s23;s23;s5;s27;s27;s27;s6;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/af0193o/gaussian/219808/Gau-40581.inp" -scrdir="/scratch/af0193o/gaussian/219808/" chk=accl-ms.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=calcfc freq wb97xd scrf=(smd,solvent=1,4-dioxane) gen pseudo=re 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=31,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=31/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=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 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 103 12 12 12 12 12 35 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 3 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 (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 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 8 9 9 11 11 11 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 2 3 4 5 6 7 8 10 3 4 19 5 23 6 15 6 27 31 9 10 11 12 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 2.1461 2.1539 2.1451 2.1413 2.1493 2.407 2.1736 2.1708 1.4378 1.4426 1.497 1.4457 1.4915 1.4332 1.4969 1.4466 1.4943 1.4918 1.2794 1.2723 1.4988 1.0934 1.0957 1.0918 1.0961 1.0927 1.0951 1.1008 1.0962 1.0974 1.0991 1.0898 1.0988 1.0959 1.0938 1.085 1.0931 1.0913 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 8 8 10 1 9 9 9 12 12 13 4 4 4 16 16 17 2 2 2 20 20 21 3 3 3 24 24 25 5 5 5 28 28 29 6 6 6 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 5 6 7 8 10 4 6 7 8 5 7 8 10 7 10 7 8 10 8 10 10 19 4 19 19 23 5 23 23 15 6 15 15 27 6 27 27 31 5 31 31 9 10 11 11 9 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 65.7485 65.358 126.62 103.4573 142.14 65.9695 65.7046 96.4973 132.9932 66.1026 162.3966 104.2199 107.5398 99.6587 126.2383 133.7839 135.2777 100.6558 88.7627 89.1056 60.5472 123.7889 108.6874 125.3896 125.9085 126.3271 107.6239 127.0573 125.3067 126.18 107.5005 126.3642 126.0908 126.1857 107.6273 125.5211 126.7933 124.2597 108.5416 125.8959 125.543 90.2581 118.2556 120.5678 121.12 90.5692 107.7919 110.1341 110.9978 108.0482 108.9124 110.85 110.3328 111.6373 111.1192 107.7174 107.942 107.9432 109.5813 111.662 111.4308 108.1972 108.0017 107.8393 109.6636 110.6893 111.4064 108.8074 108.101 108.093 109.8854 111.235 110.7553 108.146 108.6137 108.1194 109.8345 110.7822 111.498 108.1304 108.3975 108.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 3 5 3 5 1 1 1 1 10 8 10 8 4 2 4 2 -1 -1 -2 -2 173.5093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2058 194.2244 182.579 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 5 6 7 8 10 4 6 7 8 23 3 5 7 8 10 2 4 7 10 27 2 3 7 8 10 2 3 4 6 7 10 2 4 5 6 7 8 4 4 19 19 3 3 19 19 1 1 1 3 3 3 4 4 4 2 2 23 23 1 1 1 2 2 2 5 5 5 2 2 15 15 1 1 1 2 2 2 6 6 6 3 3 27 27 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 8 11 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 3 3 3 3 10 4 4 4 4 4 5 5 5 5 8 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 4 4 4 4 19 19 19 19 19 19 19 19 19 5 5 5 5 23 23 23 23 23 23 23 23 23 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 9 9 10 10 11 11 11 11 11 11 19 19 19 19 19 23 23 23 23 9 15 15 15 15 15 27 27 27 27 9 31 31 31 31 31 9 9 9 9 9 9 9 9 9 9 9 9 5 23 5 23 6 15 6 15 20 21 22 20 21 22 20 21 22 6 27 6 27 24 25 26 24 25 26 24 25 26 5 31 5 31 16 17 18 16 17 18 16 17 18 4 31 4 31 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 10 11 1 1 12 13 14 12 13 14 158.0163 -158.5117 74.0746 -24.5627 -83.5007 -159.3226 157.7661 22.3133 -72.0721 -68.7265 158.3929 -158.3831 163.7746 27.3036 -35.8315 -157.9647 158.8261 -32.0218 64.0114 55.6748 158.7918 -158.1041 -83.2149 74.4925 15.8951 -146.3947 -176.1271 -105.8877 -77.9647 86.1371 -3.5343 76.6393 100.2952 173.132 139.9443 -85.5299 3.5542 0.2515 -178.5277 -178.4307 2.7901 0.6297 178.3139 179.3033 -3.0124 -174.543 -54.6799 65.9846 -85.177 34.6861 155.3506 96.3643 -143.7727 -23.1081 -1.028 -178.4017 177.7782 0.4045 -166.8707 -46.8111 73.4949 101.5397 -138.4006 -18.0947 -77.0345 43.0252 163.3311 -1.2711 -179.7323 -178.9635 2.5754 -175.8112 -56.0661 64.4986 -84.5355 35.2096 155.7743 92.7311 -147.5238 -26.9591 1.4302 179.8982 178.7608 -2.7712 178.3742 -61.8992 58.3703 87.1391 -153.1342 -32.8647 -89.7348 29.9919 150.2614 -175.5295 -56.1418 64.2938 -86.0659 33.3218 153.7574 95.7272 -144.8851 -24.4495 5.9684 -171.3253 -5.9761 171.302 89.9807 -152.3603 -29.2145 -87.2347 30.4243 153.5701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00043 0.00045 0.00057 0.00060 0.00075 0.00117 0.00660 0.01028 0.01063 0.01128 0.01315 0.01331 0.01429 0.01778 0.02056 0.02623 0.02742 0.02924 0.03323 0.03711 0.03775 0.03882 0.04027 0.04341 0.04365 0.04374 0.04397 0.04442 0.04506 0.04517 0.04552 0.04697 0.04768 0.04913 0.05262 0.05402 0.05733 0.05981 0.06483 0.07003 0.08519 0.09820 0.12420 0.12546 0.12700 0.12718 0.12754 0.12943 0.13021 0.14044 0.14703 0.14738 0.14956 0.14989 0.15122 0.15335 0.15497 0.15684 0.15792 0.15977 0.17873 0.18248 0.20554 0.22143 0.23845 0.25053 0.27921 0.28748 0.29699 0.31426 0.32968 0.33354 0.33540 0.33723 0.33840 0.33972 0.34079 0.34174 0.34392 0.34524 0.34541 0.34591 0.34676 0.34864 0.34937 0.35039 0.35082 0.35266 0.35376 0.35467 0.35585 0.35839 0.36692 0.48037 0.54188 -1.88840707e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 4.05638 4.04546 4.05542 4.05523 4.05363 4.52716 4.10100 4.10506 2.71190 2.71980 2.82015 2.73344 2.82135 2.72766 2.82395 2.70737 2.82042 2.81969 2.39751 2.39670 2.83029 2.06866 2.06197 2.06189 2.07043 2.06383 2.06325 2.07025 2.06364 2.06175 2.07054 2.06324 2.06278 2.07078 2.06265 2.06179 2.07040 2.06306 2.06209 1.14618 1.14277 2.29344 1.77446 2.39774 1.15182 1.14716 1.71991 2.23818 1.15096 2.83892 1.86427 1.83635 1.69740 2.28923 2.24289 2.45226 1.79348 1.54948 1.55238 1.05161 2.16494 1.89589 2.18870 2.19827 2.20634 1.88058 2.21117 2.19049 2.20847 1.87177 2.20749 2.20299 2.20595 1.88070 2.18964 2.21236 2.16855 1.89569 2.18708 2.20029 1.57988 2.06700 2.10758 2.10792 1.57837 1.88600 1.93112 1.93175 1.89176 1.89206 1.92972 1.92802 1.94182 1.93859 1.88721 1.88605 1.88009 1.91362 1.93929 1.94559 1.88898 1.89009 1.88463 1.91956 1.93409 1.94233 1.89496 1.88963 1.88184 1.91766 1.94441 1.93478 1.89196 1.89508 1.87851 1.91368 1.94173 1.94356 1.88886 1.89002 1.88434 2.98817 2.92065 3.27967 3.07972 2.75865 -2.77363 1.40342 -0.32107 -1.34058 -2.77490 2.75328 0.51001 -1.15185 -1.03163 2.76666 -2.75969 -3.02284 0.58544 -0.51301 -2.75247 2.77795 -0.44188 1.21565 1.13584 2.75773 -2.77273 -1.35304 1.39236 0.37444 -2.47606 -3.03846 -1.77547 -1.33409 1.50067 -0.06110 1.35123 1.82293 3.06450 2.52960 -1.49565 0.06112 -0.01517 -3.11189 -3.13023 0.05623 0.01637 3.11382 3.13125 -0.05449 -2.98588 -0.89852 1.20457 -1.43579 0.65157 2.75466 1.73686 -2.45897 -0.35588 0.00803 -3.10203 3.10542 -0.00463 -2.94735 -0.85200 1.24185 1.72856 -2.45927 -0.36543 -1.36053 0.73482 2.82866 -0.01135 -3.13709 -3.10895 0.04850 -3.06908 -0.97286 1.12145 -1.46891 0.62731 2.72162 1.62042 -2.56655 -0.47224 0.00209 3.12768 3.11162 -0.04598 3.11229 -1.07390 1.01759 1.53604 -2.65015 -0.55867 -1.56806 0.52894 2.62042 -3.03294 -0.94416 1.15885 -1.47770 0.61108 2.71409 1.68247 -2.51193 -0.40892 0.10344 -2.99875 -0.10334 2.99885 1.55420 -2.66043 -0.51509 -1.54707 0.52149 2.66683 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00003 -0.00003 -0.00042 -0.00015 -0.00015 0.00003 0.00002 -0.00009 -0.00004 -0.00010 -0.00004 -0.00005 -0.00014 -0.00016 -0.00015 -0.00003 0.00005 -0.00001 0.00004 0.00005 0.00005 -0.00009 -0.00016 -0.00014 -0.00017 -0.00007 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00038 0.00039 0.00040 0.00043 0.00043 0.00044 0.00040 0.00041 0.00041 -0.00003 -0.00005 -0.00002 -0.00004 0.00037 0.00037 0.00037 0.00037 0.00037 0.00037 0.00036 0.00036 0.00036 -0.00002 0.00008 -0.00002 0.00008 0.00074 0.00075 0.00074 0.00072 0.00073 0.00072 0.00073 0.00073 0.00072 0.00003 -0.00008 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00071 0.00072 0.00070 0.00062 0.00063 0.00061 0.00074 0.00075 0.00073 -0.00008 -0.00010 0.00008 0.00010 0.00029 0.00028 0.00028 0.00026 0.00026 0.00025 4.05636 4.04549 4.05538 4.05520 4.05360 4.52717 4.10101 4.10506 2.71188 2.71984 2.82014 2.73345 2.82136 2.72765 2.82395 2.70738 2.82042 2.81968 2.39751 2.39672 2.83029 2.06866 2.06197 2.06188 2.07043 2.06384 2.06325 2.07025 2.06364 2.06174 2.07054 2.06325 2.06277 2.07078 2.06264 2.06180 2.07040 2.06306 2.06209 1.14619 1.14278 2.29336 1.77447 2.39781 1.15183 1.14716 1.71988 2.23826 1.15098 2.83896 1.86416 1.83635 1.69745 2.28912 2.24299 2.45212 1.79341 1.54952 1.55240 1.05162 2.16496 1.89589 2.18870 2.19826 2.20636 1.88058 2.21118 2.19048 2.20846 1.87176 2.20748 2.20302 2.20592 1.88070 2.18962 2.21239 2.16848 1.89570 2.18703 2.20033 1.57987 2.06702 2.10758 2.10790 1.57837 1.88601 1.93112 1.93175 1.89176 1.89207 1.92972 1.92803 1.94181 1.93859 1.88721 1.88606 1.88009 1.91362 1.93930 1.94558 1.88899 1.89008 1.88464 1.91956 1.93409 1.94233 1.89496 1.88964 1.88184 1.91768 1.94441 1.93476 1.89197 1.89508 1.87850 1.91370 1.94170 1.94356 1.88888 1.89002 1.88435 2.98817 2.92066 3.27979 3.07987 2.75865 -2.77362 1.40330 -0.32122 -1.34072 -2.77491 2.75327 0.50988 -1.15203 -1.03189 2.76663 -2.75972 -3.02326 0.58528 -0.51316 -2.75243 2.77797 -0.44197 1.21561 1.13574 2.75769 -2.77278 -1.35319 1.39220 0.37429 -2.47609 -3.03842 -1.77548 -1.33405 1.50072 -0.06105 1.35114 1.82277 3.06436 2.52943 -1.49572 0.06107 -0.01515 -3.11189 -3.13023 0.05621 0.01637 3.11383 3.13127 -0.05446 -2.98549 -0.89812 1.20497 -1.43537 0.65200 2.75510 1.73726 -2.45856 -0.35546 0.00800 -3.10208 3.10541 -0.00467 -2.94698 -0.85163 1.24222 1.72893 -2.45890 -0.36506 -1.36018 0.73517 2.82902 -0.01137 -3.13701 -3.10897 0.04858 -3.06833 -0.97211 1.12219 -1.46819 0.62804 2.72234 1.62115 -2.56581 -0.47151 0.00212 3.12761 3.11167 -0.04603 3.11228 -1.07388 1.01757 1.53605 -2.65012 -0.55866 -1.56808 0.52894 2.62040 -3.03223 -0.94343 1.15956 -1.47709 0.61171 2.71470 1.68321 -2.51118 -0.40819 0.10337 -2.99885 -0.10326 2.99895 1.55448 -2.66015 -0.51481 -1.54681 0.52174 2.66709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001473 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.700022e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 8 9 9 11 11 11 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 2 3 4 5 6 7 8 10 3 4 19 5 23 6 15 6 27 31 9 10 11 12 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 2.1465 2.1408 2.146 2.1459 2.1451 2.3957 2.1702 2.1723 1.4351 1.4393 1.4924 1.4465 1.493 1.4434 1.4944 1.4327 1.4925 1.4921 1.2687 1.2683 1.4977 1.0947 1.0911 1.0911 1.0956 1.0921 1.0918 1.0955 1.092 1.091 1.0957 1.0918 1.0916 1.0958 1.0915 1.0911 1.0956 1.0917 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 8 8 10 1 9 9 9 12 12 13 4 4 4 16 16 17 2 2 2 20 20 21 3 3 3 24 24 25 5 5 5 28 28 29 6 6 6 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 5 6 7 8 10 4 6 7 8 5 7 8 10 7 10 7 8 10 8 10 10 19 4 19 19 23 5 23 23 15 6 15 15 27 6 27 27 31 5 31 31 9 10 11 11 9 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 65.6715 65.476 131.4043 101.6692 137.3806 65.9942 65.7275 98.5437 128.2382 65.9454 162.6583 106.8146 105.2152 97.2538 131.1634 128.5082 140.5039 102.759 88.7788 88.9451 60.2527 124.0422 108.6262 125.403 125.9515 126.4137 107.7494 126.6908 125.5057 126.5361 107.2445 126.4801 126.2222 126.3916 107.7562 125.4573 126.7589 124.2487 108.6152 125.3103 126.0675 90.5203 118.4304 120.7556 120.7749 90.4342 108.0598 110.6449 110.6809 108.3901 108.4072 110.565 110.4674 111.2581 111.0733 108.129 108.0629 107.7212 109.6425 111.1133 111.4742 108.2306 108.2942 107.9815 109.9828 110.8154 111.2876 108.5731 108.2679 107.8214 109.874 111.4065 110.8546 108.4016 108.5802 107.6308 109.646 111.253 111.3579 108.2235 108.29 107.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 3 5 3 1 1 1 10 8 10 4 2 4 -1 -1 -2 171.2094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3408 187.9113 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 5 6 7 8 10 4 6 7 8 23 3 5 7 8 10 2 4 7 10 27 2 3 7 8 10 2 3 4 6 7 10 2 4 5 6 7 8 4 4 19 19 3 3 19 19 1 1 1 3 3 3 4 4 4 2 2 23 23 1 1 1 2 2 2 5 5 5 2 2 15 15 1 1 1 2 2 2 6 6 6 3 3 27 27 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 8 11 8 8 8 10 10 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 9 9 9 9 2 2 2 2 2 3 3 3 3 10 4 4 4 4 4 5 5 5 5 8 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 4 4 4 4 19 19 19 19 19 19 19 19 19 5 5 5 5 23 23 23 23 23 23 23 23 23 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 9 9 10 10 11 11 11 11 11 19 19 19 19 19 23 23 23 23 9 15 15 15 15 15 27 27 27 27 9 31 31 31 31 31 9 9 9 9 9 9 9 9 9 9 9 9 5 23 5 23 6 15 6 15 20 21 22 20 21 22 20 21 22 6 27 6 27 24 25 26 24 25 26 24 25 26 5 31 5 31 16 17 18 16 17 18 16 17 18 4 31 4 31 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 10 11 1 1 12 13 14 12 13 158.0588 -158.9173 80.4103 -18.3961 -76.8095 -158.9902 157.7516 29.2216 -65.9963 -59.1078 158.5177 -158.1188 -173.1958 33.5431 -29.3935 -157.7048 159.1646 -25.3181 69.6518 65.0788 158.0063 -158.8657 -77.5237 79.7766 21.454 -141.8678 -174.0911 -101.7269 -76.4376 85.982 -3.5008 77.4195 104.4461 175.5832 144.9354 -85.6944 3.5019 -0.869 -178.2982 -179.3489 3.2219 0.9377 178.4087 179.4072 -3.1218 -171.0782 -51.4812 69.017 -82.2649 37.3321 157.8303 99.5147 -140.8884 -20.3902 0.4599 -177.733 177.9277 -0.2653 -168.8708 -48.8161 71.1525 99.0392 -140.906 -20.9374 -77.9528 42.1019 162.0705 -0.6501 -179.7419 -178.1295 2.7787 -175.8452 -55.7408 64.2544 -84.1624 35.942 155.9372 92.8433 -147.0523 -27.0571 0.1199 179.203 178.2826 -2.6343 178.3213 -61.5297 58.3034 88.0087 -151.8423 -32.0092 -89.843 30.3059 150.1391 -173.7747 -54.0962 66.3974 -84.6662 35.0123 155.5059 96.3986 -143.9229 -23.4293 5.9268 -171.8159 -5.9208 171.8214 89.049 -152.4314 -29.5122 -88.6406 29.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 sdd 2 3 4 5 6 9 11 15 19 23 27 31 12 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 8 10 7 6-31G(d,p) 1 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 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 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 34 34 34 1.00e+00 60 F Grimme-D2 -0.0325414242 PCM SMD-Coulomb. Total charges None Matrix inversion 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 0 314.48569999999995 AuxInfo=1/1/N:15,19,31,23,27,4,2,6,3,5;11,9,8,10;7;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);;/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;;/rA:34RhCCCCCClOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s1;s8;s1s9;s9;s11;s11;s11;s4;s15;s15;s15;s2;s19;s19;s19;s3;s23;s23;s23;s5;s27;s27;s27;s6;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.146116 0.000000 2.153868 1.437788 0.000000 2.145071 1.442629 2.340423 0.000000 2.141324 2.327213 1.445691 2.337757 0.000000 2.149251 2.319206 2.334340 1.433194 1.446560 0.000000 2.407032 4.069697 3.406795 4.498675 3.479742 4.191937 0.000000 2.173552 3.391355 3.968410 3.408263 4.294775 3.997758 3.208144 0.000000 2.527092 4.197249 4.631298 3.839361 4.567535 4.105441 3.396856 1.279377 0.000000 2.170846 4.083490 4.288768 3.481467 3.846258 3.325253 3.216093 2.190140 1.272297 0.000000 4.017941 5.633127 6.114224 5.242728 6.045152 5.533344 4.470274 2.415302 1.498829 2.415860 0.000000 4.396886 6.173724 6.458250 5.940780 6.403289 6.104502 4.237127 2.909421 2.107973 2.891956 1.093407 0.000000 4.550744 6.204387 6.688524 5.579328 6.412574 5.737965 5.157934 3.265458 2.139510 2.594427 1.095655 1.771531 0.000000 4.556816 5.861620 6.529574 5.555597 6.648467 6.091005 5.146895 2.597599 2.147380 3.271691 1.091787 1.778030 1.801107 0.000000 3.260816 2.623462 3.791924 1.496878 3.789693 2.611926 5.658037 3.750641 4.074682 3.905531 5.232335 6.126427 5.428322 5.356597 0.000000 4.181965 3.106185 4.265097 2.140637 4.291481 3.149662 6.576543 4.797544 5.170378 4.966587 6.306578 7.216375 6.468587 6.382492 1.096109 0.000000 3.477066 2.836161 4.173052 2.154235 4.451727 3.447781 5.748174 3.345118 3.850979 4.031125 4.865735 5.789150 5.180122 4.781749 1.092661 1.767575 0.000000 3.534086 3.478879 4.460969 2.149699 4.147872 2.785656 5.873101 3.925720 3.899928 3.574264 4.913613 5.860574 4.894565 5.130953 1.095117 1.772087 1.769312 0.000000 3.228082 1.497049 2.607967 2.618323 3.777703 3.771533 4.842403 3.657069 4.743259 4.996819 6.011872 6.560607 6.720072 5.979444 3.208796 3.545061 2.941386 4.214182 0.000000 4.159421 2.134866 3.086741 3.172555 4.262389 4.285735 5.770582 4.746818 5.804728 5.986233 7.077903 7.654165 7.749566 7.020110 3.656170 3.666076 3.490378 4.735647 1.100841 0.000000 3.420291 2.157360 2.815067 3.445845 4.147618 4.424854 4.491666 3.645923 4.843022 5.228766 6.044642 6.435540 6.880546 5.989407 4.167129 4.609846 3.814905 5.101055 1.096157 1.779630 0.000000 3.507063 2.155476 3.471418 2.782679 4.446720 4.127913 5.276798 3.364344 4.444791 4.877135 5.559081 6.219757 6.241815 5.371617 2.862328 3.255797 2.254603 3.827157 1.097431 1.778460 1.772840 0.000000 3.266487 2.622297 1.491516 3.790755 2.609040 3.778229 3.577866 4.818936 5.605174 5.390617 7.018176 7.188711 7.715785 7.400405 5.187841 5.602985 5.436186 5.919270 3.204267 3.506437 2.951843 4.224370 0.000000 4.174136 3.209971 2.129795 4.307019 3.031271 4.215607 4.584007 5.834078 6.601679 6.302653 8.043464 8.250398 8.697134 8.427282 5.679784 5.909911 6.029345 6.451527 3.751385 3.743742 3.627381 4.831128 1.099141 0.000000 3.401034 3.410175 2.135593 4.419433 2.833375 4.157510 2.994117 4.966843 5.617661 5.340266 6.969476 6.986380 7.666654 7.456261 5.864931 6.394283 6.127725 6.468976 4.094878 4.531205 3.723121 5.037462 1.089779 1.779903 0.000000 3.617787 2.782731 2.151351 4.152207 3.491900 4.465151 3.848520 4.711550 5.684281 5.714398 7.015314 7.171746 7.821543 7.252914 5.395648 5.819867 5.430739 6.221606 2.821575 3.123278 2.251578 3.825890 1.098803 1.779312 1.771652 0.000000 3.255237 3.774510 2.614051 3.788716 1.494307 2.629599 3.738931 5.405052 5.496040 4.606371 6.892594 7.087870 7.189558 7.635881 5.185010 5.646117 5.903276 5.397270 5.166243 5.592093 5.396399 5.901587 3.175925 3.381148 2.972815 4.224999 0.000000 4.173146 4.248969 3.107023 4.273486 2.132630 3.140832 4.776049 6.345254 6.490658 5.594622 7.910468 8.153174 8.180987 8.623717 5.623653 5.892309 6.427171 5.888067 5.598439 5.826920 5.902054 6.403055 3.523410 3.376849 3.461258 4.615230 1.095939 0.000000 3.509800 4.443971 3.466902 4.156436 2.147859 2.817063 3.925982 5.558226 5.393262 4.334710 6.686871 6.863096 6.837186 7.532232 5.409264 5.936672 6.177502 5.399931 5.894956 6.408118 6.171930 6.502096 4.176020 4.465533 3.885967 5.180454 1.093786 1.773164 0.000000 3.472158 4.130379 2.792842 4.435461 2.135226 3.456619 3.254070 5.496739 5.660121 4.890745 7.011350 7.054293 7.416449 7.757175 5.891319 6.426413 6.478983 6.168113 5.373993 5.847695 5.383807 6.177007 2.875072 3.159105 2.326413 3.889555 1.084965 1.771241 1.763987 0.000000 3.233349 3.767684 3.779896 2.605102 2.612824 1.491783 5.069391 4.837650 4.567962 3.536544 5.810513 6.422736 5.732975 6.478635 3.190072 3.629669 4.152267 2.849297 5.164136 5.650562 5.866903 5.367504 5.164995 5.532700 5.412686 5.920981 3.209315 3.608396 2.897310 4.174898 0.000000 4.158768 4.248436 4.288179 3.089900 3.161263 2.127635 6.036964 5.787099 5.591979 4.605684 6.823925 7.482000 6.711004 7.438070 3.504654 3.616120 4.570046 3.214845 5.597802 5.894792 6.401974 5.831518 5.634910 5.811445 5.984265 6.428231 3.647547 3.728122 3.413934 4.705234 1.093087 0.000000 3.423193 4.128189 4.423790 2.793544 3.433520 2.138145 5.365151 4.568129 4.130961 3.154682 5.210577 5.930871 4.997682 5.840315 2.910508 3.465500 3.782238 2.231630 5.380325 5.951998 6.114684 5.363168 5.867537 6.347749 6.131099 6.501273 4.165926 4.667274 3.787663 5.050574 1.091313 1.768677 0.000000 3.499805 4.431893 4.134974 3.460094 2.777132 2.148914 4.860691 5.195743 4.772913 3.589112 5.953166 6.415779 5.828227 6.758807 4.199808 4.709878 5.094366 3.819145 5.888002 6.433713 6.459409 6.170571 5.369478 5.749992 5.404171 6.218902 2.869611 3.342447 2.218149 3.780883 1.093823 1.773696 1.768903 0.000000 0.5372664 0.4097103 0.3582801 -10.35396 -10.34714 -10.34529 -10.34490 -10.30538 -10.30510 -10.30432 -10.29797 -10.29750 -10.28570 -9.49048 -7.23521 -7.23069 -7.23056 -3.37785 -2.14912 -2.10927 -2.10865 -1.16928 -1.06063 -1.03303 -0.90731 -0.90433 -0.83486 -0.83103 -0.83004 -0.82899 -0.81181 -0.74318 -0.74179 -0.63309 -0.63175 -0.61646 -0.57813 -0.56379 -0.55037 -0.54728 -0.53725 -0.52982 -0.52905 -0.52623 -0.52416 -0.49933 -0.49550 -0.49080 -0.48928 -0.48553 -0.48363 -0.47149 -0.46696 -0.46152 -0.44515 -0.44271 -0.43832 -0.40891 -0.40047 -0.38638 -0.38528 -0.36676 -0.35592 -0.35140 -0.33288 -0.31966 -0.30734 -0.29436 -0.00244 0.01139 0.05169 0.08799 0.08854 0.09447 0.10650 0.11579 0.11649 0.18288 0.18538 0.19126 0.19430 0.21250 0.21378 0.22419 0.22847 0.23411 0.23992 0.24077 0.24399 0.24558 0.24750 0.25419 0.26552 0.26676 0.27702 0.28886 0.29533 0.29750 0.29986 0.30475 0.31487 0.31853 0.32686 0.33177 0.33985 0.35377 0.36484 0.36982 0.37177 0.38119 0.39812 0.40112 0.40411 0.47701 0.48514 0.49528 0.52305 0.54888 0.55355 0.55724 0.56106 0.58465 0.59235 0.61062 0.61096 0.63095 0.64791 0.67452 0.68491 0.69162 0.70402 0.70691 0.71394 0.72738 0.73029 0.74198 0.74775 0.75213 0.75832 0.76551 0.77586 0.78638 0.78981 0.80339 0.81687 0.82650 0.84068 0.84910 0.86288 0.86378 0.87785 0.89406 0.89547 0.90164 0.92496 0.94904 0.95469 0.96210 0.96407 0.96794 0.97646 0.97861 0.98593 0.99303 0.99699 1.00333 1.00621 1.00866 1.02548 1.02986 1.04210 1.05728 1.06482 1.07081 1.08518 1.09347 1.09550 1.10674 1.12021 1.13307 1.14060 1.15464 1.16191 1.18360 1.19907 1.21097 1.21834 1.26496 1.26985 1.27625 1.29321 1.30140 1.31918 1.33632 1.34773 1.36100 1.36564 1.39627 1.42872 1.43879 1.44882 1.47927 1.50117 1.54711 1.55035 1.58959 1.59468 1.60332 1.65035 1.66332 1.66857 1.67700 1.73891 1.75649 1.76845 1.78706 1.79654 1.80774 1.81242 1.81506 1.82157 1.83436 1.85985 1.89724 1.90376 1.90714 1.91385 1.93054 1.94422 1.94988 1.96378 1.99740 2.01314 2.03695 2.04117 2.06063 2.08713 2.10470 2.11517 2.12065 2.12328 2.12416 2.12537 2.12742 2.12866 2.13147 2.14152 2.14349 2.15575 2.15767 2.16074 2.19104 2.19690 2.20070 2.20374 2.20701 2.21460 2.22310 2.22545 2.23234 2.24544 2.25225 2.29744 2.31052 2.32222 2.33337 2.35619 2.38127 2.39484 2.41090 2.45034 2.46564 2.46899 2.47872 2.51277 2.52525 2.52993 2.54930 2.57425 2.57604 2.61686 2.63271 2.66530 2.67110 2.67423 2.68919 2.72132 2.72678 2.75759 2.79465 2.79790 2.80111 2.81227 2.81441 2.81604 2.85681 2.87758 2.90155 2.94121 2.94756 2.95463 2.95700 2.96481 2.97797 2.99188 3.02399 3.03679 3.08587 3.12130 3.13330 3.13521 3.14600 3.15251 3.21533 3.22323 3.30704 3.32123 3.32362 3.36664 3.37774 3.38555 3.39225 3.51515 3.51869 3.52198 3.52637 3.52800 3.53539 3.54610 3.54763 3.54880 3.55407 3.56245 3.59830 37.67582 37.76243 38.15240 49.65705 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 Rh C C C C C Cl O C O C H H H C H H H C H H H C H H H C H H H C H H H 0.218942 -0.002477 0.049942 -0.007953 0.006219 0.015564 -0.406138 -0.487982 0.646594 -0.484243 -0.472601 0.190443 0.160387 0.162490 -0.415115 0.160860 0.166762 0.159015 -0.419615 0.163209 0.177683 0.164095 -0.411587 0.156241 0.183670 0.155423 -0.410110 0.155314 0.161965 0.175796 -0.417660 0.165970 0.170728 0.168168 -0.00000 -5.5514 7.3963 -0.5429 9.2638 -102.8193 -122.2755 -110.5785 5.7239 -1.0412 0.7251 9.0718 -10.3844 1.3126 5.7239 -1.0412 0.7251 50.8216 48.3247 1.9087 -8.8389 -8.7022 -2.7549 -20.8315 7.5979 -2.9753 -0.2039 -2103.2498 -1630.8819 -1132.3308 20.8103 11.7993 23.5806 26.1966 24.7023 19.4933 -642.4175 -588.9607 -448.0308 5.0603 6.8057 2.1600 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 0 314.48569999999995 AuxInfo=1/1/N:15,19,31,23,27,4,2,6,3,5;11,9,8,10;7;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);;/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;;/rA:34RhCCCCCClOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s1;s8;s1s9;s9;s11;s11;s11;s4;s15;s15;s15;s2;s19;s19;s19;s3;s23;s23;s23;s5;s27;s27;s27;s6;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.146543 0.000000 2.140767 1.435075 0.000000 2.146038 1.439256 2.334582 0.000000 2.145933 2.327521 1.446474 2.335859 0.000000 2.145089 2.320909 2.325692 1.443413 1.432680 0.000000 2.395669 4.141126 3.441794 4.489956 3.412110 4.091442 0.000000 2.170154 3.346882 3.878571 3.465471 4.287923 4.061462 3.198000 0.000000 2.523725 4.131198 4.580083 3.839636 4.606909 4.169106 3.385235 1.268706 0.000000 2.172302 4.023575 4.291303 3.430937 3.931991 3.373208 3.204138 2.179515 1.268281 0.000000 4.014370 5.558345 6.058384 5.238898 6.088286 5.601002 4.466128 2.407531 1.497725 2.407399 0.000000 4.403051 6.132140 6.424389 5.945744 6.444299 6.155227 4.245410 2.900651 2.111414 2.897775 1.094687 0.000000 4.548980 6.114511 6.650579 5.550938 6.487983 5.818353 5.150511 3.257619 2.141533 2.590047 1.091148 1.772742 0.000000 4.548114 5.770424 6.438675 5.570643 6.671027 6.170786 5.144620 2.589189 2.141950 3.258698 1.091104 1.772898 1.793746 0.000000 3.264511 2.619555 3.784459 1.494370 3.783935 2.620267 5.655331 3.875588 4.083815 3.801520 5.235905 6.137136 5.368914 5.415849 0.000000 4.184724 3.101854 4.259407 2.139755 4.283295 3.159640 6.574775 4.905919 5.176139 4.874347 6.306616 7.224376 6.409729 6.433279 1.095624 0.000000 3.474060 2.829967 4.161724 2.146942 4.444044 3.450603 5.783138 3.454853 3.800893 3.863982 4.801542 5.754900 5.024450 4.777017 1.092133 1.771380 0.000000 3.535447 3.471664 4.449498 2.144422 4.139887 2.790678 5.825241 4.100204 3.963598 3.486012 4.981307 5.910205 4.899822 5.280337 1.091827 1.770392 1.763732 0.000000 3.228210 1.492358 2.601535 2.611636 3.773550 3.770438 4.986943 3.572255 4.617532 4.882993 5.863565 6.470759 6.537157 5.799467 3.204568 3.538666 2.939157 4.206844 0.000000 4.151112 2.127552 3.058558 3.184300 4.242104 4.291079 5.882313 4.666816 5.691209 5.886417 6.940033 7.564849 7.582782 6.850741 3.689126 3.704595 3.531060 4.763266 1.095531 0.000000 3.387686 2.143302 2.809565 3.419638 4.140158 4.406233 4.660945 3.445273 4.637254 5.074221 5.807765 6.268091 6.621235 5.694696 4.138055 4.588547 3.779334 5.064467 1.092030 1.772360 0.000000 3.531338 2.146996 3.466149 2.767760 4.444107 4.125419 5.450842 3.363692 4.345699 4.750823 5.434567 6.165173 6.051237 5.232787 2.843692 3.219797 2.245365 3.812965 1.091031 1.772261 1.765926 0.000000 3.256757 2.617025 1.492995 3.784703 2.613392 3.770747 3.678588 4.667063 5.525048 5.402484 6.926858 7.129236 7.655680 7.246028 5.179507 5.594550 5.423798 5.908390 3.192472 3.451065 2.956515 4.218253 0.000000 4.166289 3.190904 2.132516 4.295892 3.044895 4.215392 4.668490 5.687455 6.530018 6.327943 7.959283 8.197366 8.649215 8.274540 5.661608 5.889631 6.003653 6.435520 3.712225 3.654948 3.614126 4.789417 1.095685 0.000000 3.409939 3.418730 2.140008 4.423797 2.837088 4.150204 3.100782 4.834703 5.577970 5.406295 6.923680 6.966571 7.665330 7.342869 5.869504 6.394713 6.132353 6.470861 4.103131 4.489488 3.745471 5.060938 1.091820 1.776138 0.000000 3.585585 2.777952 2.145670 4.141615 3.485612 4.450359 3.982762 4.499182 5.534427 5.659034 6.843506 7.042633 7.671086 7.009974 5.385810 5.816715 5.416243 6.204457 2.819957 3.084930 2.267059 3.829210 1.091574 1.772532 1.764400 0.000000 3.260833 3.771968 2.612382 3.786288 1.492500 2.615229 3.611689 5.393651 5.569912 4.759660 6.980084 7.163900 7.338604 7.690346 5.178750 5.635635 5.895154 5.390747 5.158810 5.559866 5.390489 5.898534 3.179380 3.404462 2.967427 4.215372 0.000000 4.177711 4.244886 3.110965 4.268570 2.130807 3.128021 4.666472 6.331769 6.559467 5.737989 7.993955 8.226234 8.327199 8.673678 5.611966 5.875490 6.414794 5.876046 5.587615 5.791046 5.901910 6.387877 3.533630 3.410330 3.456543 4.618392 1.095809 0.000000 3.514878 4.443808 3.461919 4.160313 2.146650 2.808751 3.725019 5.583423 5.510194 4.528285 6.826367 6.974484 7.051343 7.647816 5.411519 5.936206 6.175846 5.403282 5.890068 6.384988 6.159159 6.505264 4.173145 4.484687 3.873519 5.161200 1.091505 1.774071 0.000000 3.481534 4.131042 2.790856 4.437811 2.139476 3.447473 3.152572 5.449575 5.717538 5.050887 7.080891 7.119916 7.554671 7.777900 5.891845 6.422193 6.477080 6.169118 5.369745 5.808523 5.381735 6.184481 2.874061 3.177553 2.314082 3.872439 1.091051 1.775694 1.761582 0.000000 3.229621 3.766438 3.774926 2.607601 2.606931 1.492114 4.906633 4.953053 4.692357 3.626180 5.952198 6.521506 5.902894 6.650627 3.189477 3.632367 4.146211 2.846631 5.159380 5.659113 5.842990 5.358224 5.162996 5.543526 5.409579 5.907863 3.204822 3.604816 2.900581 4.175941 0.000000 4.154154 4.240366 4.287632 3.080238 3.159656 2.127441 5.888974 5.892630 5.701748 4.678741 6.953787 7.574263 6.867159 7.599048 3.481570 3.594418 4.544819 3.187608 5.582595 5.896595 6.376889 5.798898 5.639459 5.830075 5.986702 6.424376 3.653681 3.735543 3.431645 4.716983 1.095609 0.000000 3.412153 4.132271 4.417200 2.805279 3.426538 2.144580 5.192353 4.719672 4.262622 3.195360 5.361723 6.024515 5.161671 6.049424 2.928525 3.492721 3.789458 2.249209 5.383874 5.979503 6.087601 5.366457 5.862164 6.354642 6.125227 6.483553 4.156666 4.661650 3.782047 5.044910 1.091722 1.772094 0.000000 3.510513 4.434109 4.130464 3.466704 2.771906 2.145487 4.665987 5.320278 4.945489 3.765495 6.153655 6.565691 6.085296 6.975989 4.205391 4.712090 5.097139 3.826742 5.887583 6.434693 6.441726 6.173840 5.367848 5.761839 5.401030 6.204177 2.862733 3.330673 2.220175 3.782226 1.091213 1.772424 1.765640 0.000000 0.5390872 0.4101164 0.3591438 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= 357 357 357 357 357 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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= 357 357 357 357 357 MxSgAt= 34 MxSgA2= 34. 1 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. 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. 10588 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3397550026. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 8.04D-02 1.22D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 3.84D-02 7.64D-02. 99 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 4.52D-03 1.82D-02. 99 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 7.81D-05 1.26D-03. 99 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 6.61D-07 9.13D-05. 99 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 3.87D-09 5.64D-06. 98 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.25D-11 4.49D-07. 34 vectors produced by pass 7 Test12= 1.89D-14 1.00D-09 XBig12= 1.33D-13 4.23D-08. 3 vectors produced by pass 8 Test12= 1.89D-14 1.00D-09 XBig12= 7.35D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 729 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 219.220 -13.198 197.461 0.144 -0.376 184.735 -2.18410293e+00 2.90991909e+00 -2.13610761e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 45 6 6 6 6 6 17 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000978208 -0.001318641 -0.000570431 -0.000559551 -0.005242591 0.004043372 0.002782555 0.004523946 -0.000493521 0.001928600 0.003628817 0.000552294 0.003234641 0.004020827 -0.001358638 -0.004546273 -0.008115006 -0.000317781 -0.000471158 0.002179028 -0.000518766 0.005843534 -0.000478004 -0.012311248 -0.008105325 -0.000417331 0.008363462 0.003619174 0.000638232 0.005738738 -0.001318264 0.001896490 -0.004231331 0.000541805 -0.000678922 0.000668385 -0.000228812 -0.000641866 0.002787989 -0.000430301 -0.000500570 -0.000547606 -0.000244394 0.000485957 -0.000830614 -0.000032280 -0.000256197 -0.000307905 -0.000024354 -0.000979829 -0.000565407 -0.000920419 -0.000507788 0.001934656 -0.000106847 0.002711282 0.001017247 0.002696757 -0.001505619 -0.001060512 -0.000548370 0.001904773 -0.002484421 -0.002970958 -0.002671448 -0.000638763 -0.001275223 0.002303457 0.005199900 0.002185700 -0.000424011 -0.000120372 0.000185428 -0.001314913 -0.000051310 -0.001317438 -0.000592672 -0.004669785 0.000024736 0.005464424 -0.002562814 -0.000092737 -0.000264176 0.000011128 -0.000440532 -0.000501290 0.001471557 0.000512254 -0.003928094 0.001494148 0.002315847 -0.001481124 0.000307790 -0.001464958 0.000659450 -0.000257974 0.000248566 -0.000007853 -0.000881665 -0.000043193 0.001411262 0.001190199 0.012311248 0.002807144 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1189.28805855135 -1189.28810337289 -0.000044821539 -1189.28810667638 -0.000003303489 -1189.28810689373 -0.000000217353 -1189.28810710745 -0.000000213712 -1189.28810714165 -0.000000034207 -1189.28810717611 -0.000000034453 -1189.28810718442 -0.000000008315 -1189.28810718725 -0.000000002831 -1189.28810718762 -0.000000000367 -1189.28810718762 -0.000000000002 -1189.28810718766 -0.000000000039 -1189.28810719 12 1.114358273679e+03 -5.868783557666e+03 2.014666683998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710615334 LenY= 6710486729 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) PT15957.200S 2024-03-11T12:10:35.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 15 19 23 27 31 Rh C C C C C Cl O C O C C C C C C 0.218942 -0.002477 0.049942 -0.007953 0.006219 0.015564 -0.406138 -0.487982 0.646594 -0.484243 0.040720 0.071522 0.085372 0.083746 0.082965 0.087207 -0.00000 -10.35328 -10.34565 -10.34441 -10.34437 -10.30423 -10.30400 -10.30362 -10.29722 -10.29716 -10.28420 -9.49074 -7.23549 -7.23094 -7.23080 -3.37796 -2.14929 -2.10942 -2.10880 -1.17301 -1.06308 -1.03375 -0.90809 -0.90438 -0.83546 -0.83113 -0.83012 -0.82898 -0.81254 -0.74384 -0.74164 -0.63288 -0.63252 -0.61619 -0.57854 -0.56416 -0.55114 -0.54845 -0.53851 -0.53010 -0.52883 -0.52708 -0.52422 -0.49999 -0.49585 -0.49056 -0.48948 -0.48522 -0.48443 -0.47153 -0.46685 -0.46164 -0.44563 -0.44167 -0.43902 -0.40875 -0.40098 -0.38650 -0.38569 -0.36780 -0.35582 -0.35185 -0.33345 -0.31916 -0.30700 -0.29441 -0.00239 0.01283 0.05178 0.08811 0.08848 0.09483 0.10869 0.11658 0.11732 0.18353 0.18584 0.19205 0.19417 0.21243 0.21515 0.22437 0.22811 0.23703 0.23779 0.24262 0.24542 0.24633 0.24911 0.25444 0.26619 0.26702 0.27805 0.28951 0.29590 0.29749 0.30145 0.30491 0.31563 0.31901 0.32882 0.33208 0.34033 0.35501 0.36641 0.37120 0.37276 0.38175 0.39834 0.40225 0.40474 0.47853 0.48455 0.50026 0.52896 0.55181 0.55421 0.55672 0.56000 0.58420 0.59253 0.61011 0.61274 0.63124 0.64736 0.67541 0.68386 0.69253 0.70530 0.70682 0.71421 0.72622 0.73183 0.74195 0.74713 0.75145 0.75776 0.76907 0.77379 0.78518 0.79144 0.80507 0.82164 0.82916 0.84088 0.84716 0.86248 0.86598 0.87863 0.89350 0.89910 0.90514 0.92491 0.94955 0.95517 0.96221 0.96653 0.96930 0.97802 0.98001 0.98596 0.99350 0.99655 1.00305 1.00700 1.00878 1.02710 1.03247 1.04339 1.05749 1.06573 1.07256 1.08659 1.09560 1.09842 1.10293 1.11846 1.13433 1.14212 1.15166 1.16155 1.18649 1.20090 1.21135 1.21931 1.26540 1.27300 1.27831 1.29384 1.29869 1.31910 1.33807 1.34819 1.36212 1.36596 1.39632 1.43252 1.44451 1.45152 1.48097 1.50419 1.55041 1.55223 1.59031 1.59713 1.60590 1.65025 1.66088 1.67073 1.68215 1.74091 1.75770 1.76899 1.78659 1.79698 1.81181 1.81296 1.81588 1.82314 1.83762 1.86096 1.89895 1.90733 1.90848 1.91484 1.93280 1.94746 1.95162 1.96544 2.00124 2.01568 2.03896 2.04063 2.06425 2.09136 2.10593 2.11851 2.12310 2.12522 2.12669 2.12808 2.12865 2.13079 2.13284 2.14118 2.14511 2.15714 2.16074 2.16374 2.19401 2.20002 2.20317 2.20524 2.21010 2.21844 2.22339 2.23058 2.23220 2.24974 2.25206 2.30018 2.31393 2.32711 2.33491 2.35868 2.38670 2.38999 2.41410 2.45629 2.46726 2.46907 2.47848 2.51626 2.52804 2.53189 2.55408 2.57590 2.58155 2.62072 2.63719 2.66948 2.67629 2.67727 2.69797 2.72442 2.73091 2.76418 2.79757 2.79903 2.81117 2.81382 2.81555 2.82007 2.85944 2.88173 2.90317 2.94921 2.95043 2.96036 2.96336 2.97067 2.98165 2.99562 3.02687 3.04331 3.09282 3.12872 3.13449 3.14159 3.15403 3.15979 3.22119 3.23071 3.31824 3.32190 3.32666 3.37126 3.38231 3.39100 3.39454 3.51901 3.52183 3.52420 3.52965 3.53155 3.53733 3.55113 3.55182 3.55411 3.55697 3.56470 3.60256 37.67713 37.76272 38.15876 49.66008 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 Rh C C C C C Cl O C O C H H H C H H H C H H H C H H H C H H H C H H H 0.214579 0.011896 0.019516 -0.009829 0.038402 0.001334 -0.401788 -0.483466 0.646926 -0.483603 -0.473693 0.188905 0.160888 0.160740 -0.415746 0.160784 0.164929 0.160669 -0.418718 0.164851 0.178625 0.162460 -0.411959 0.155832 0.181468 0.156001 -0.410490 0.155967 0.163905 0.174532 -0.418770 0.164358 0.172855 0.167638 -0.00000 -2.18606794e+00 2.90223844e+00 1.07169215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5564 7.3768 0.2724 9.2393 -102.9618 -122.2556 -110.5184 5.6242 0.5725 -0.7821 8.9501 -10.3436 1.3935 5.6242 0.5725 -0.7821 50.0731 48.2687 16.8007 -8.3874 -8.4559 4.8090 -20.9121 7.3765 7.0935 0.0999 -2105.7627 -1628.0404 -1127.4078 20.3584 -2.5992 23.3217 -12.6298 1.6372 -6.9804 -641.5105 -588.2419 -446.2456 -0.9129 1.2048 2.0875 0 -1189.2881072 4.171E-9 3.491E-6 6.6541864,-7.6902501,1.0360637,4.1814744,0.4256575,-0.5814644 C01 [X(C12H18Cl1O2Rh1)] -2.1860679 2.9022384 0.1071692 -0.000005138 0.000001281 0.000001161 -0.000001934 -0.000005104 0.000007110 0.000001674 -0.000000712 0.000004279 0.000006025 0.000005753 -0.000010795 0.000000102 0.000001119 -0.000002967 -0.000000822 -0.000003744 -0.000001992 -0.000001792 0.000002744 0.000005969 0.000001909 0.000002822 0.000009403 -0.000001593 0.000001030 0.000004086 0.000003864 -0.000004225 -0.000009181 0.000000348 0.000003644 0.000001997 0.000000392 0.000001284 0.000004883 0.000000080 0.000000060 0.000003034 -0.000000728 0.000002670 0.000002210 -0.000001965 0.000000260 -0.000005603 -0.000001354 0.000000491 -0.000005662 -0.000000184 0.000000387 -0.000004993 -0.000001447 -0.000001309 -0.000004586 -0.000002159 0.000002526 -0.000001816 -0.000001284 0.000004647 -0.000003711 -0.000000832 0.000006967 -0.000001042 -0.000004065 0.000003405 -0.000002414 -0.000002883 0.000001854 0.000002653 0.000000522 0.000001634 0.000000932 0.000001273 0.000000675 0.000004068 -0.000001267 0.000003145 0.000000575 0.000001248 -0.000000637 0.000000609 0.000001465 -0.000004388 0.000000645 0.000002133 -0.000005151 0.000002858 0.000002272 -0.000004513 0.000004046 0.000003796 -0.000002568 0.000000036 -0.000000331 -0.000004948 -0.000004603 0.000002069 -0.000005049 -0.000001358 0.000000605 -0.000006051 0.000000166 314.48569999999995 AuxInfo=1/1/N:15,19,31,23,27,4,2,6,3,5;11,9,8,10;7;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);;/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;;/rA:34RhCCCCCClOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s1;s8;s1s9;s9;s11;s11;s11;s4;s15;s15;s15;s2;s19;s19;s19;s3;s23;s23;s23;s5;s27;s27;s27;s6;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP004 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.48569999999995 AuxInfo=1/1/N:15,19,31,23,27,4,2,6,3,5;11,9,8,10;7;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);;/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;;/rA:34RhCCCCCClOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s1;s8;s1s9;s9;s11;s11;s11;s4;s15;s15;s15;s2;s19;s19;s19;s3;s23;s23;s23;s5;s27;s27;s27;s6;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 103 12 12 12 12 12 35 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 3 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 229.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 14.2400000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 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: "accl-ms.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 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 8 9 9 11 11 11 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 2 3 4 5 6 7 8 10 3 4 19 5 23 6 15 6 27 31 9 10 11 12 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 2.1465 2.1408 2.146 2.1459 2.1451 2.3957 2.1702 2.1723 1.4351 1.4393 1.4924 1.4465 1.493 1.4434 1.4944 1.4327 1.4925 1.4921 1.2687 1.2683 1.4977 1.0947 1.0911 1.0911 1.0956 1.0921 1.0918 1.0955 1.092 1.091 1.0957 1.0918 1.0916 1.0958 1.0915 1.0911 1.0956 1.0917 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 8 8 10 1 9 9 9 12 12 13 4 4 4 16 16 17 2 2 2 20 20 21 3 3 3 24 24 25 5 5 5 28 28 29 6 6 6 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 5 6 7 8 10 4 6 7 8 5 7 8 10 7 10 7 8 10 8 10 10 19 4 19 19 23 5 23 23 15 6 15 15 27 6 27 27 31 5 31 31 9 10 11 11 9 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 65.6715 65.476 131.4043 101.6692 137.3806 65.9942 65.7275 98.5437 128.2382 65.9454 162.6583 106.8146 105.2152 97.2538 131.1634 128.5082 140.5039 102.759 88.7788 88.9451 60.2527 124.0422 108.6262 125.403 125.9515 126.4137 107.7494 126.6908 125.5057 126.5361 107.2445 126.4801 126.2222 126.3916 107.7562 125.4573 126.7589 124.2487 108.6152 125.3103 126.0675 90.5203 118.4304 120.7556 120.7749 90.4342 108.0598 110.6449 110.6809 108.3901 108.4072 110.565 110.4674 111.2581 111.0733 108.129 108.0629 107.7212 109.6425 111.1133 111.4742 108.2306 108.2942 107.9815 109.9828 110.8154 111.2876 108.5731 108.2679 107.8214 109.874 111.4065 110.8546 108.4016 108.5802 107.6308 109.646 111.253 111.3579 108.2235 108.29 107.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 3 5 3 5 1 1 1 1 10 8 10 8 4 2 4 2 -1 -1 -2 -2 171.2094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3408 187.9113 176.4548 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 5 6 7 8 10 4 6 7 8 23 3 5 7 8 10 2 4 7 10 27 2 3 7 8 10 2 3 4 6 7 10 2 4 5 6 7 8 4 4 19 19 3 3 19 19 1 1 1 3 3 3 4 4 4 2 2 23 23 1 1 1 2 2 2 5 5 5 2 2 15 15 1 1 1 2 2 2 6 6 6 3 3 27 27 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 8 11 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 3 3 3 3 10 4 4 4 4 4 5 5 5 5 8 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 4 4 4 4 19 19 19 19 19 19 19 19 19 5 5 5 5 23 23 23 23 23 23 23 23 23 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 9 9 10 10 11 11 11 11 11 11 19 19 19 19 19 23 23 23 23 9 15 15 15 15 15 27 27 27 27 9 31 31 31 31 31 9 9 9 9 9 9 9 9 9 9 9 9 5 23 5 23 6 15 6 15 20 21 22 20 21 22 20 21 22 6 27 6 27 24 25 26 24 25 26 24 25 26 5 31 5 31 16 17 18 16 17 18 16 17 18 4 31 4 31 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 10 11 1 1 12 13 14 12 13 14 158.0588 -158.9173 80.4103 -18.3961 -76.8095 -158.9902 157.7516 29.2216 -65.9963 -59.1078 158.5177 -158.1188 -173.1958 33.5431 -29.3935 -157.7048 159.1646 -25.3181 69.6518 65.0788 158.0063 -158.8657 -77.5237 79.7766 21.454 -141.8678 -174.0911 -101.7269 -76.4376 85.982 -3.5008 77.4195 104.4461 175.5832 144.9354 -85.6944 3.5019 -0.869 -178.2982 -179.3489 3.2219 0.9377 178.4087 179.4072 -3.1218 -171.0782 -51.4812 69.017 -82.2649 37.3321 157.8303 99.5147 -140.8884 -20.3902 0.4599 -177.733 177.9277 -0.2653 -168.8708 -48.8161 71.1525 99.0392 -140.906 -20.9374 -77.9528 42.1019 162.0705 -0.6501 -179.7419 -178.1295 2.7787 -175.8452 -55.7408 64.2544 -84.1624 35.942 155.9372 92.8433 -147.0523 -27.0571 0.1199 179.203 178.2826 -2.6343 178.3213 -61.5297 58.3034 88.0087 -151.8423 -32.0092 -89.843 30.3059 150.1391 -173.7747 -54.0962 66.3974 -84.6662 35.0123 155.5059 96.3986 -143.9229 -23.4293 5.9268 -171.8159 -5.9208 171.8214 89.049 -152.4314 -29.5122 -88.6406 29.879 152.7982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00040 0.00053 0.00057 0.00064 0.00089 0.00098 0.00658 0.01079 0.01114 0.01165 0.01333 0.01373 0.01438 0.01889 0.02058 0.02767 0.02863 0.02943 0.03318 0.03752 0.03811 0.03918 0.03997 0.04357 0.04365 0.04396 0.04410 0.04498 0.04522 0.04539 0.04557 0.04679 0.04773 0.05014 0.05365 0.05432 0.05735 0.06174 0.06544 0.06782 0.08624 0.09737 0.12520 0.12553 0.12704 0.12717 0.12804 0.12923 0.13069 0.14037 0.14708 0.14829 0.14973 0.15046 0.15141 0.15316 0.15526 0.15752 0.16010 0.16128 0.18135 0.18278 0.20785 0.22250 0.24097 0.24976 0.28481 0.28967 0.30215 0.31770 0.33740 0.33771 0.33881 0.34000 0.34079 0.34553 0.34592 0.34701 0.34797 0.34895 0.35084 0.35107 0.35235 0.35281 0.35302 0.35460 0.35528 0.35564 0.35610 0.35623 0.35662 0.35704 0.35714 0.50749 0.55274 Angle between quadratic step and forces= 78.36 degrees. 1 2 0.00027473 0.00000006 0.00000005 0.00000001 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 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 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 4.05638 4.04546 4.05542 4.05523 4.05363 4.52716 4.10100 4.10506 2.71190 2.71980 2.82015 2.73344 2.82135 2.72766 2.82395 2.70737 2.82042 2.81969 2.39751 2.39670 2.83029 2.06866 2.06197 2.06189 2.07043 2.06383 2.06325 2.07025 2.06364 2.06175 2.07054 2.06324 2.06278 2.07078 2.06265 2.06179 2.07040 2.06306 2.06209 1.14618 1.14277 2.29344 1.77446 2.39774 1.15182 1.14716 1.71991 2.23818 1.15096 2.83892 1.86427 1.83635 1.69740 2.28923 2.24289 2.45226 1.79348 1.54948 1.55238 1.05161 2.16494 1.89589 2.18870 2.19827 2.20634 1.88058 2.21117 2.19049 2.20847 1.87177 2.20749 2.20299 2.20595 1.88070 2.18964 2.21236 2.16855 1.89569 2.18708 2.20029 1.57988 2.06700 2.10758 2.10792 1.57837 1.88600 1.93112 1.93175 1.89176 1.89206 1.92972 1.92802 1.94182 1.93859 1.88721 1.88605 1.88009 1.91362 1.93929 1.94559 1.88898 1.89009 1.88463 1.91956 1.93409 1.94233 1.89496 1.88963 1.88184 1.91766 1.94441 1.93478 1.89196 1.89508 1.87851 1.91368 1.94173 1.94356 1.88886 1.89002 1.88434 2.98817 2.92065 3.27967 3.07972 2.75865 -2.77363 1.40342 -0.32107 -1.34058 -2.77490 2.75328 0.51001 -1.15185 -1.03163 2.76666 -2.75969 -3.02284 0.58544 -0.51301 -2.75247 2.77795 -0.44188 1.21565 1.13584 2.75773 -2.77273 -1.35304 1.39236 0.37444 -2.47606 -3.03846 -1.77547 -1.33409 1.50067 -0.06110 1.35123 1.82293 3.06450 2.52960 -1.49565 0.06112 -0.01517 -3.11189 -3.13023 0.05623 0.01637 3.11382 3.13125 -0.05449 -2.98588 -0.89852 1.20457 -1.43579 0.65157 2.75466 1.73686 -2.45897 -0.35588 0.00803 -3.10203 3.10542 -0.00463 -2.94735 -0.85200 1.24185 1.72856 -2.45927 -0.36543 -1.36053 0.73482 2.82866 -0.01135 -3.13709 -3.10895 0.04850 -3.06908 -0.97286 1.12145 -1.46891 0.62731 2.72162 1.62042 -2.56655 -0.47224 0.00209 3.12768 3.11162 -0.04598 3.11229 -1.07390 1.01759 1.53604 -2.65015 -0.55867 -1.56806 0.52894 2.62042 -3.03294 -0.94416 1.15885 -1.47770 0.61108 2.71409 1.68247 -2.51193 -0.40892 0.10344 -2.99875 -0.10334 2.99885 1.55420 -2.66043 -0.51509 -1.54707 0.52149 2.66683 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00006 -0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00002 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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00020 0.00001 0.00018 0.00001 0.00000 -0.00009 0.00016 0.00001 0.00004 -0.00016 0.00008 0.00009 -0.00018 0.00020 -0.00024 -0.00008 0.00004 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00008 0.00003 0.00022 0.00027 0.00001 0.00002 -0.00026 -0.00026 -0.00020 -0.00002 -0.00001 -0.00028 -0.00029 -0.00049 -0.00002 -0.00002 -0.00092 -0.00025 -0.00024 0.00003 0.00001 -0.00024 -0.00018 -0.00030 -0.00002 -0.00002 -0.00027 -0.00023 -0.00025 -0.00015 -0.00002 -0.00012 -0.00004 0.00005 0.00006 -0.00020 -0.00029 -0.00021 -0.00030 -0.00010 -0.00006 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00028 0.00030 0.00030 0.00033 0.00034 0.00034 0.00030 0.00031 0.00031 -0.00006 -0.00006 -0.00001 -0.00000 0.00037 0.00037 0.00037 0.00039 0.00039 0.00039 0.00033 0.00033 0.00033 -0.00003 0.00006 -0.00003 0.00006 0.00060 0.00061 0.00060 0.00057 0.00058 0.00057 0.00057 0.00058 0.00057 0.00006 -0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00045 0.00046 0.00045 0.00038 0.00040 0.00039 0.00049 0.00051 0.00050 -0.00010 -0.00012 0.00010 0.00012 0.00035 0.00034 0.00034 0.00033 0.00031 0.00031 -0.00004 0.00002 -0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00006 -0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00002 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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00020 0.00001 0.00018 0.00001 0.00000 -0.00009 0.00016 0.00001 0.00004 -0.00016 0.00008 0.00009 -0.00018 0.00020 -0.00024 -0.00008 0.00004 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00008 0.00003 0.00022 0.00027 0.00001 0.00002 -0.00026 -0.00026 -0.00020 -0.00002 -0.00001 -0.00028 -0.00029 -0.00049 -0.00002 -0.00002 -0.00092 -0.00025 -0.00024 0.00003 0.00001 -0.00024 -0.00018 -0.00030 -0.00002 -0.00002 -0.00027 -0.00023 -0.00025 -0.00015 -0.00002 -0.00012 -0.00004 0.00005 0.00006 -0.00020 -0.00029 -0.00021 -0.00030 -0.00010 -0.00006 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00028 0.00030 0.00030 0.00033 0.00034 0.00034 0.00030 0.00031 0.00031 -0.00006 -0.00006 -0.00001 -0.00000 0.00037 0.00037 0.00037 0.00039 0.00039 0.00039 0.00033 0.00033 0.00033 -0.00003 0.00006 -0.00003 0.00006 0.00060 0.00061 0.00060 0.00057 0.00058 0.00057 0.00057 0.00058 0.00057 0.00006 -0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00045 0.00046 0.00045 0.00038 0.00040 0.00039 0.00049 0.00051 0.00050 -0.00010 -0.00012 0.00010 0.00012 0.00035 0.00034 0.00034 0.00033 0.00031 0.00031 4.05634 4.04548 4.05539 4.05519 4.05364 4.52715 4.10104 4.10508 2.71187 2.71986 2.82015 2.73345 2.82135 2.72763 2.82395 2.70739 2.82042 2.81968 2.39751 2.39672 2.83029 2.06866 2.06197 2.06188 2.07043 2.06384 2.06325 2.07025 2.06364 2.06174 2.07054 2.06324 2.06277 2.07078 2.06264 2.06180 2.07040 2.06306 2.06209 1.14620 1.14278 2.29324 1.77448 2.39792 1.15182 1.14716 1.71982 2.23834 1.15098 2.83896 1.86410 1.83643 1.69749 2.28905 2.24309 2.45202 1.79341 1.54952 1.55240 1.05161 2.16495 1.89588 2.18871 2.19826 2.20633 1.88058 2.21118 2.19048 2.20846 1.87176 2.20749 2.20301 2.20592 1.88070 2.18962 2.21238 2.16851 1.89570 2.18705 2.20031 1.57987 2.06702 2.10758 2.10790 1.57837 1.88601 1.93111 1.93175 1.89175 1.89207 1.92972 1.92803 1.94181 1.93858 1.88721 1.88606 1.88009 1.91362 1.93930 1.94558 1.88899 1.89008 1.88464 1.91956 1.93409 1.94233 1.89497 1.88964 1.88184 1.91769 1.94441 1.93476 1.89197 1.89508 1.87850 1.91370 1.94171 1.94356 1.88887 1.89001 1.88435 2.98825 2.92067 3.27989 3.07999 2.75866 -2.77361 1.40317 -0.32133 -1.34078 -2.77492 2.75327 0.50973 -1.15215 -1.03211 2.76663 -2.75971 -3.02376 0.58519 -0.51326 -2.75244 2.77796 -0.44213 1.21547 1.13553 2.75771 -2.77275 -1.35332 1.39214 0.37420 -2.47621 -3.03848 -1.77559 -1.33413 1.50072 -0.06104 1.35103 1.82264 3.06430 2.52930 -1.49575 0.06106 -0.01512 -3.11190 -3.13021 0.05619 0.01636 3.11382 3.13127 -0.05446 -2.98559 -0.89822 1.20487 -1.43546 0.65191 2.75500 1.73715 -2.45866 -0.35557 0.00796 -3.10208 3.10541 -0.00463 -2.94698 -0.85163 1.24221 1.72895 -2.45888 -0.36504 -1.36021 0.73515 2.82899 -0.01138 -3.13703 -3.10898 0.04856 -3.06847 -0.97225 1.12205 -1.46834 0.62788 2.72219 1.62099 -2.56597 -0.47167 0.00215 3.12765 3.11167 -0.04602 3.11228 -1.07389 1.01756 1.53603 -2.65014 -0.55868 -1.56806 0.52896 2.62041 -3.03249 -0.94369 1.15931 -1.47732 0.61148 2.71448 1.68297 -2.51142 -0.40842 0.10334 -2.99887 -0.10324 2.99897 1.55455 -2.66009 -0.51475 -1.54674 0.52180 2.66714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001552 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.192278e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 8 9 9 11 11 11 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 2 3 4 5 6 7 8 10 3 4 19 5 23 6 15 6 27 31 9 10 11 12 13 14 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 2.1465 2.1408 2.146 2.1459 2.1451 2.3957 2.1702 2.1723 1.4351 1.4393 1.4924 1.4465 1.493 1.4434 1.4944 1.4327 1.4925 1.4921 1.2687 1.2683 1.4977 1.0947 1.0911 1.0911 1.0956 1.0921 1.0918 1.0955 1.092 1.091 1.0957 1.0918 1.0916 1.0958 1.0915 1.0911 1.0956 1.0917 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 8 8 10 1 9 9 9 12 12 13 4 4 4 16 16 17 2 2 2 20 20 21 3 3 3 24 24 25 5 5 5 28 28 29 6 6 6 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 5 6 7 8 10 4 6 7 8 5 7 8 10 7 10 7 8 10 8 10 10 19 4 19 19 23 5 23 23 15 6 15 15 27 6 27 27 31 5 31 31 9 10 11 11 9 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 65.6715 65.476 131.4043 101.6692 137.3806 65.9942 65.7275 98.5437 128.2382 65.9454 162.6583 106.8146 105.2152 97.2538 131.1634 128.5082 140.5039 102.759 88.7788 88.9451 60.2527 124.0422 108.6262 125.403 125.9515 126.4137 107.7494 126.6908 125.5057 126.5361 107.2445 126.4801 126.2222 126.3916 107.7562 125.4573 126.7589 124.2487 108.6152 125.3103 126.0675 90.5203 118.4304 120.7556 120.7749 90.4342 108.0598 110.6449 110.6809 108.3901 108.4072 110.565 110.4674 111.2581 111.0733 108.129 108.0629 107.7212 109.6425 111.1133 111.4742 108.2306 108.2942 107.9815 109.9828 110.8154 111.2876 108.5731 108.2679 107.8214 109.874 111.4065 110.8546 108.4016 108.5802 107.6308 109.646 111.253 111.3579 108.2235 108.29 107.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 3 5 3 1 1 1 10 8 10 4 2 4 -1 -1 -2 171.2094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3408 187.9113 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 5 6 7 8 10 4 6 7 8 23 3 5 7 8 10 2 4 7 10 27 2 3 7 8 10 2 3 4 6 7 10 2 4 5 6 7 8 4 4 19 19 3 3 19 19 1 1 1 3 3 3 4 4 4 2 2 23 23 1 1 1 2 2 2 5 5 5 2 2 15 15 1 1 1 2 2 2 6 6 6 3 3 27 27 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 8 11 8 8 8 10 10 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 9 9 9 9 2 2 2 2 2 3 3 3 3 10 4 4 4 4 4 5 5 5 5 8 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 4 4 4 4 19 19 19 19 19 19 19 19 19 5 5 5 5 23 23 23 23 23 23 23 23 23 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 9 9 10 10 11 11 11 11 11 19 19 19 19 19 23 23 23 23 9 15 15 15 15 15 27 27 27 27 9 31 31 31 31 31 9 9 9 9 9 9 9 9 9 9 9 9 5 23 5 23 6 15 6 15 20 21 22 20 21 22 20 21 22 6 27 6 27 24 25 26 24 25 26 24 25 26 5 31 5 31 16 17 18 16 17 18 16 17 18 4 31 4 31 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 10 11 1 1 12 13 14 12 13 158.0588 -158.9173 80.4103 -18.3961 -76.8095 -158.9902 157.7516 29.2216 -65.9963 -59.1078 158.5177 -158.1188 -173.1958 33.5431 -29.3935 -157.7048 159.1646 -25.3181 69.6518 65.0788 158.0063 -158.8657 -77.5237 79.7766 21.454 -141.8678 -174.0911 -101.7269 -76.4376 85.982 -3.5008 77.4195 104.4461 175.5832 144.9354 -85.6944 3.5019 -0.869 -178.2982 -179.3489 3.2219 0.9377 178.4087 179.4072 -3.1218 -171.0782 -51.4812 69.017 -82.2649 37.3321 157.8303 99.5147 -140.8884 -20.3902 0.4599 -177.733 177.9277 -0.2653 -168.8708 -48.8161 71.1525 99.0392 -140.906 -20.9374 -77.9528 42.1019 162.0705 -0.6501 -179.7419 -178.1295 2.7787 -175.8452 -55.7408 64.2544 -84.1624 35.942 155.9372 92.8433 -147.0523 -27.0571 0.1199 179.203 178.2826 -2.6343 178.3213 -61.5297 58.3034 88.0087 -151.8423 -32.0092 -89.843 30.3059 150.1391 -173.7747 -54.0962 66.3974 -84.6662 35.0123 155.5059 96.3986 -143.9229 -23.4293 5.9268 -171.8159 -5.9208 171.8214 89.049 -152.4314 -29.5122 -88.6406 29.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0325734815 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.146543 0.000000 2.140767 1.435075 0.000000 2.146038 1.439256 2.334582 0.000000 2.145933 2.327521 1.446474 2.335859 0.000000 2.145089 2.320909 2.325692 1.443413 1.432680 0.000000 2.395669 4.141126 3.441794 4.489956 3.412110 4.091442 0.000000 2.170154 3.346882 3.878571 3.465471 4.287923 4.061462 3.198000 0.000000 2.523725 4.131198 4.580083 3.839636 4.606909 4.169106 3.385235 1.268706 0.000000 2.172302 4.023575 4.291303 3.430937 3.931991 3.373208 3.204138 2.179515 1.268281 0.000000 4.014370 5.558345 6.058384 5.238898 6.088286 5.601002 4.466128 2.407531 1.497725 2.407399 0.000000 4.403051 6.132140 6.424389 5.945744 6.444299 6.155227 4.245410 2.900651 2.111414 2.897775 1.094687 0.000000 4.548980 6.114511 6.650579 5.550938 6.487983 5.818353 5.150511 3.257619 2.141533 2.590047 1.091148 1.772742 0.000000 4.548114 5.770424 6.438675 5.570643 6.671027 6.170786 5.144620 2.589189 2.141950 3.258698 1.091104 1.772898 1.793746 0.000000 3.264511 2.619555 3.784459 1.494370 3.783935 2.620267 5.655331 3.875588 4.083815 3.801520 5.235905 6.137136 5.368914 5.415849 0.000000 4.184724 3.101854 4.259407 2.139755 4.283295 3.159640 6.574775 4.905919 5.176139 4.874347 6.306616 7.224376 6.409729 6.433279 1.095624 0.000000 3.474060 2.829967 4.161724 2.146942 4.444044 3.450603 5.783138 3.454853 3.800893 3.863982 4.801542 5.754900 5.024450 4.777017 1.092133 1.771380 0.000000 3.535447 3.471664 4.449498 2.144422 4.139887 2.790678 5.825241 4.100204 3.963598 3.486012 4.981307 5.910205 4.899822 5.280337 1.091827 1.770392 1.763732 0.000000 3.228210 1.492358 2.601535 2.611636 3.773550 3.770438 4.986943 3.572255 4.617532 4.882993 5.863565 6.470759 6.537157 5.799467 3.204568 3.538666 2.939157 4.206844 0.000000 4.151112 2.127552 3.058558 3.184300 4.242104 4.291079 5.882313 4.666816 5.691209 5.886417 6.940033 7.564849 7.582782 6.850741 3.689126 3.704595 3.531060 4.763266 1.095531 0.000000 3.387686 2.143302 2.809565 3.419638 4.140158 4.406233 4.660945 3.445273 4.637254 5.074221 5.807765 6.268091 6.621235 5.694696 4.138055 4.588547 3.779334 5.064467 1.092030 1.772360 0.000000 3.531338 2.146996 3.466149 2.767760 4.444107 4.125419 5.450842 3.363692 4.345699 4.750823 5.434567 6.165173 6.051237 5.232787 2.843692 3.219797 2.245365 3.812965 1.091031 1.772261 1.765926 0.000000 3.256757 2.617025 1.492995 3.784703 2.613392 3.770747 3.678588 4.667063 5.525048 5.402484 6.926858 7.129236 7.655680 7.246028 5.179507 5.594550 5.423798 5.908390 3.192472 3.451065 2.956515 4.218253 0.000000 4.166289 3.190904 2.132516 4.295892 3.044895 4.215392 4.668490 5.687455 6.530018 6.327943 7.959283 8.197366 8.649215 8.274540 5.661608 5.889631 6.003653 6.435520 3.712225 3.654948 3.614126 4.789417 1.095685 0.000000 3.409939 3.418730 2.140008 4.423797 2.837088 4.150204 3.100782 4.834703 5.577970 5.406295 6.923680 6.966571 7.665330 7.342869 5.869504 6.394713 6.132353 6.470861 4.103131 4.489488 3.745471 5.060938 1.091820 1.776138 0.000000 3.585585 2.777952 2.145670 4.141615 3.485612 4.450359 3.982762 4.499182 5.534427 5.659034 6.843506 7.042633 7.671086 7.009974 5.385810 5.816715 5.416243 6.204457 2.819957 3.084930 2.267059 3.829210 1.091574 1.772532 1.764400 0.000000 3.260833 3.771968 2.612382 3.786288 1.492500 2.615229 3.611689 5.393651 5.569912 4.759660 6.980084 7.163900 7.338604 7.690346 5.178750 5.635635 5.895154 5.390747 5.158810 5.559866 5.390489 5.898534 3.179380 3.404462 2.967427 4.215372 0.000000 4.177711 4.244886 3.110965 4.268570 2.130807 3.128021 4.666472 6.331769 6.559467 5.737989 7.993955 8.226234 8.327199 8.673678 5.611966 5.875490 6.414794 5.876046 5.587615 5.791046 5.901910 6.387877 3.533630 3.410330 3.456543 4.618392 1.095809 0.000000 3.514878 4.443808 3.461919 4.160313 2.146650 2.808751 3.725019 5.583423 5.510194 4.528285 6.826367 6.974484 7.051343 7.647816 5.411519 5.936206 6.175846 5.403282 5.890068 6.384988 6.159159 6.505264 4.173145 4.484687 3.873519 5.161200 1.091505 1.774071 0.000000 3.481534 4.131042 2.790856 4.437811 2.139476 3.447473 3.152572 5.449575 5.717538 5.050887 7.080891 7.119916 7.554671 7.777900 5.891845 6.422193 6.477080 6.169118 5.369745 5.808523 5.381735 6.184481 2.874061 3.177553 2.314082 3.872439 1.091051 1.775694 1.761582 0.000000 3.229621 3.766438 3.774926 2.607601 2.606931 1.492114 4.906633 4.953053 4.692357 3.626180 5.952198 6.521506 5.902894 6.650627 3.189477 3.632367 4.146211 2.846631 5.159380 5.659113 5.842990 5.358224 5.162996 5.543526 5.409579 5.907863 3.204822 3.604816 2.900581 4.175941 0.000000 4.154154 4.240366 4.287632 3.080238 3.159656 2.127441 5.888974 5.892630 5.701748 4.678741 6.953787 7.574263 6.867159 7.599048 3.481570 3.594418 4.544819 3.187608 5.582595 5.896595 6.376889 5.798898 5.639459 5.830075 5.986702 6.424376 3.653681 3.735543 3.431645 4.716983 1.095609 0.000000 3.412153 4.132271 4.417200 2.805279 3.426538 2.144580 5.192353 4.719672 4.262622 3.195360 5.361723 6.024515 5.161671 6.049424 2.928525 3.492721 3.789458 2.249209 5.383874 5.979503 6.087601 5.366457 5.862164 6.354642 6.125227 6.483553 4.156666 4.661650 3.782047 5.044910 1.091722 1.772094 0.000000 3.510513 4.434109 4.130464 3.466704 2.771906 2.145487 4.665987 5.320278 4.945489 3.765495 6.153655 6.565691 6.085296 6.975989 4.205391 4.712090 5.097139 3.826742 5.887583 6.434693 6.441726 6.173840 5.367848 5.761839 5.401030 6.204177 2.862733 3.330673 2.220175 3.782226 1.091213 1.772424 1.765640 0.000000 0.5390872 0.4101164 0.3591438 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1189.28810718766 -1189.28810719 1 1.114358275046e+03 -5.868783561574e+03 2.014666686539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710615334 LenY= 6710486729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 10588 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3397550026. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 1.04D+02 3.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 3.45D+01 2.14D+00. 102 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.64D+00 3.31D-01. 102 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.47D-02 3.37D-02. 102 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.28D-04 2.46D-03. 102 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.52D-06 1.39D-04. 99 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 7.91D-09 9.38D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.00D-09 XBig12= 4.30D-11 5.37D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.00D-09 XBig12= 2.29D-13 4.96D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.00D-09 XBig12= 1.16D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.75D-15 Solved reduced A of dimension 755 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.949 -5.313 201.120 -0.212 0.460 178.820 218.350 -13.409 197.208 -0.656 0.054 183.730 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT6775.600S 2024-03-11T12:14:11.000 -10.35328 -10.34565 -10.34441 -10.34437 -10.30423 -10.30400 -10.30362 -10.29722 -10.29716 -10.28420 -9.49074 -7.23549 -7.23094 -7.23080 -3.37796 -2.14929 -2.10942 -2.10880 -1.17301 -1.06308 -1.03375 -0.90809 -0.90438 -0.83546 -0.83113 -0.83012 -0.82898 -0.81254 -0.74384 -0.74164 -0.63288 -0.63252 -0.61619 -0.57854 -0.56416 -0.55114 -0.54845 -0.53851 -0.53010 -0.52883 -0.52708 -0.52422 -0.49999 -0.49585 -0.49056 -0.48948 -0.48522 -0.48443 -0.47153 -0.46685 -0.46164 -0.44563 -0.44167 -0.43902 -0.40875 -0.40098 -0.38650 -0.38569 -0.36780 -0.35582 -0.35185 -0.33345 -0.31916 -0.30700 -0.29441 -0.00239 0.01283 0.05178 0.08811 0.08848 0.09483 0.10869 0.11658 0.11732 0.18353 0.18584 0.19205 0.19417 0.21243 0.21515 0.22437 0.22811 0.23703 0.23779 0.24262 0.24542 0.24633 0.24911 0.25444 0.26619 0.26702 0.27805 0.28951 0.29590 0.29749 0.30145 0.30491 0.31563 0.31901 0.32882 0.33208 0.34033 0.35501 0.36641 0.37120 0.37276 0.38175 0.39834 0.40225 0.40474 0.47853 0.48455 0.50026 0.52896 0.55181 0.55421 0.55672 0.56000 0.58420 0.59253 0.61011 0.61274 0.63124 0.64736 0.67541 0.68386 0.69253 0.70530 0.70682 0.71421 0.72622 0.73183 0.74195 0.74713 0.75145 0.75776 0.76907 0.77379 0.78518 0.79144 0.80507 0.82164 0.82916 0.84088 0.84716 0.86248 0.86598 0.87863 0.89350 0.89910 0.90514 0.92491 0.94955 0.95517 0.96221 0.96653 0.96930 0.97802 0.98001 0.98596 0.99350 0.99655 1.00305 1.00700 1.00878 1.02710 1.03247 1.04339 1.05749 1.06573 1.07256 1.08659 1.09560 1.09842 1.10293 1.11846 1.13433 1.14212 1.15166 1.16155 1.18649 1.20090 1.21135 1.21931 1.26540 1.27300 1.27831 1.29384 1.29869 1.31910 1.33807 1.34819 1.36212 1.36596 1.39632 1.43252 1.44451 1.45152 1.48097 1.50419 1.55041 1.55223 1.59031 1.59713 1.60590 1.65025 1.66088 1.67073 1.68215 1.74091 1.75770 1.76899 1.78659 1.79698 1.81181 1.81296 1.81588 1.82314 1.83762 1.86096 1.89895 1.90733 1.90848 1.91484 1.93280 1.94746 1.95162 1.96544 2.00124 2.01568 2.03896 2.04063 2.06425 2.09136 2.10593 2.11851 2.12310 2.12522 2.12669 2.12808 2.12865 2.13079 2.13284 2.14118 2.14511 2.15714 2.16074 2.16374 2.19401 2.20002 2.20317 2.20524 2.21010 2.21844 2.22339 2.23058 2.23220 2.24974 2.25206 2.30018 2.31393 2.32711 2.33491 2.35868 2.38670 2.38999 2.41410 2.45629 2.46726 2.46907 2.47848 2.51626 2.52804 2.53189 2.55408 2.57590 2.58155 2.62072 2.63719 2.66948 2.67629 2.67727 2.69797 2.72442 2.73091 2.76418 2.79757 2.79903 2.81117 2.81382 2.81555 2.82007 2.85944 2.88173 2.90317 2.94921 2.95043 2.96036 2.96336 2.97067 2.98165 2.99562 3.02687 3.04331 3.09282 3.12872 3.13449 3.14159 3.15403 3.15979 3.22119 3.23071 3.31824 3.32190 3.32666 3.37126 3.38231 3.39100 3.39454 3.51901 3.52183 3.52420 3.52965 3.53155 3.53733 3.55113 3.55182 3.55411 3.55697 3.56470 3.60256 37.67713 37.76272 38.15876 49.66008 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 Rh C C C C C Cl O C O C H H H C H H H C H H H C H H H C H H H C H H H 0.214579 0.011896 0.019516 -0.009829 0.038402 0.001334 -0.401788 -0.483466 0.646926 -0.483604 -0.473693 0.188905 0.160888 0.160740 -0.415746 0.160784 0.164929 0.160669 -0.418718 0.164851 0.178625 0.162460 -0.411959 0.155832 0.181468 0.156001 -0.410490 0.155967 0.163905 0.174532 -0.418770 0.164358 0.172855 0.167638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 15 19 23 27 31 Rh C C C C C Cl O C O C C C C C C 0.214579 0.011896 0.019516 -0.009829 0.038402 0.001334 -0.401788 -0.483466 0.646926 -0.483604 0.036841 0.070636 0.087219 0.081342 0.083915 0.086080 -0.00000 -2.18606800e+00 2.90223811e+00 1.07169305e-01 2.26948763e+02 -5.31253013e+00 2.01120200e+02 -2.12055603e-01 4.60062448e-01 1.78820273e+02 -18.4645 -0.0015 -0.0013 0.0012 1.1983 14.2623 28.4274 58.0122 82.3177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1057 57.9967 82.2852 89.6297 92.0068 94.2646 104.0376 117.2138 119.4531 139.7987 152.8434 160.8635 164.4969 168.8833 187.6751 206.4924 226.0805 272.5341 287.2620 307.7743 310.6858 323.0312 332.9843 339.7668 458.6140 463.6161 464.9780 488.0027 544.3697 546.3426 564.0314 603.9712 622.9749 635.6536 638.3716 700.1771 821.4271 823.3998 978.5738 979.5442 987.6194 1038.1365 1056.9781 1059.9283 1060.6782 1067.5991 1069.9293 1076.3320 1109.2085 1112.2951 1133.4054 1194.1839 1196.8718 1398.8479 1411.0962 1411.6643 1428.4183 1432.4585 1434.0371 1461.4641 1464.1729 1470.5575 1471.9562 1472.6940 1480.4565 1484.9119 1485.4125 1488.4224 1491.7500 1499.8475 1504.7658 1517.0600 1520.2266 1528.8856 1537.5126 1546.7482 1550.2900 1623.6373 3072.6303 3073.4796 3074.7142 3076.3801 3077.7941 3085.7464 3152.6098 3156.3563 3158.7464 3158.9163 3160.3899 3171.1975 3178.5886 3183.4700 3186.0941 3187.5971 3189.4466 3198.8019 6.3039 3.4142 1.9374 1.0498 1.0988 1.4177 1.1060 1.0881 4.9811 1.1648 2.8785 2.7110 3.0215 7.8158 4.9438 3.7795 4.7135 4.0312 6.9698 2.9592 7.2189 2.4191 3.3478 2.9257 5.2940 4.4998 4.5012 4.1584 4.3309 4.3655 2.4856 4.0063 2.8177 3.9560 3.9568 6.1357 2.3929 2.3968 1.7184 4.2137 1.4746 1.4696 1.4716 1.4562 1.4361 1.5312 1.4982 1.8301 1.8440 1.8343 1.7310 3.5623 3.5967 1.2883 1.4499 1.4587 1.2261 1.2478 1.2272 1.7960 1.7828 1.3538 1.1892 1.1911 1.0975 2.3422 1.2276 1.1048 1.0719 1.0946 1.1805 1.2639 1.5643 1.3518 2.5826 2.6408 6.9092 7.1145 1.0409 1.0412 1.0421 1.0414 1.0410 1.0372 1.0978 1.0973 1.0969 1.0974 1.0962 1.0996 1.1030 1.1033 1.1032 1.1026 1.1023 1.1063 0.0018 0.0068 0.0077 0.0050 0.0055 0.0074 0.0071 0.0088 0.0419 0.0134 0.0396 0.0413 0.0482 0.1313 0.1026 0.0949 0.1419 0.1764 0.3389 0.1652 0.4106 0.1487 0.2187 0.1990 0.6560 0.5699 0.5734 0.5835 0.7562 0.7677 0.4659 0.8611 0.6443 0.9418 0.9500 1.7723 0.9513 0.9574 0.9695 2.3821 0.8475 0.9332 0.9687 0.9639 0.9519 1.0283 1.0105 1.2491 1.3367 1.3371 1.3101 2.9931 3.0356 1.4853 1.7010 1.7126 1.4740 1.5085 1.4869 2.2601 2.2518 1.7249 1.5180 1.5220 1.4172 3.0428 1.5959 1.4420 1.4054 1.4507 1.5749 1.7138 2.1301 1.8618 3.5971 3.7224 9.7837 11.0503 5.7903 5.7951 5.8047 5.8069 5.8099 5.8190 6.4286 6.4409 6.4485 6.4522 6.4511 6.5151 6.5661 6.5878 6.5981 6.6010 6.6067 6.6695 2.4542 3.7004 0.2009 0.5007 0.1448 0.5042 0.6067 0.6748 3.0496 0.5569 4.6107 0.8137 4.3604 0.7615 6.3298 13.0080 12.6003 1.9875 34.1062 6.4151 51.2997 0.2914 4.3758 0.2480 21.7191 11.6092 13.4280 2.4771 0.9582 0.2311 0.0662 5.4206 9.8721 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