Gaussian 16 GINC-GM-HPC2-COMP003 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 4-Dec-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 105 105 C1[X(C13H14ClNNaO6Rh)] C1[X(C13H14ClNNaO6Rh)] RwB97XD Gen FOpt #p opt freq wb97xd/gen scrf=(smd,solvent=1,4-dioxane) pseudo=read 427.49046999999985 0 1 AuxInfo=1/0/N:27,31,3,36,2,1,24,26,25,35,23;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4HOC3O1NCHHHCHHHOC3H/rB:;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s3;s1;s23;s24;s24;s26;s27;s27;s27;s26;s31;s31;s31;s1s2;s1s3;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/jc1351b/gaussian/202283/Gau-30447.inp" -scrdir="/scratch/jc1351b/gaussian/202283/" chk=c5a-iso-s5.chk mem=20GB #p opt freq wb97xd/gen scrf=(smd,solvent=1,4-dioxane) pseudo=read 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=31,74=-58/1,2,3 4//1 5/5=2,38=5,53=31/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=31,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 16 23 1 16 12 16 14 12 1 1 1 12 1 1 1 16 12 1 12.0000000 12.0000000 12.0000000 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 15.9949146 22.9897697 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 0 0 0 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 3 1 0 0 0 2 0 1 1 1 0 1 1 1 0 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 16 17 17 18 18 18 19 20 23 24 24 26 26 27 27 27 31 31 31 36 23 35 36 3 4 5 35 5 22 36 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 21 18 22 19 20 21 21 21 24 25 26 27 31 28 29 30 32 33 34 37 1.3461 1.3559 1.3479 1.378 1.0789 2.5165 1.3612 2.469 1.0789 1.4403 2.1482 2.132 2.1486 2.2022 2.2018 2.4585 2.046 1.4254 1.4241 1.0801 1.4445 1.0792 1.447 1.081 1.4075 1.0808 1.0812 2.8756 1.3417 2.3947 1.2751 1.263 2.3926 2.2661 2.2947 1.3923 1.2096 1.3484 1.4528 1.4519 1.0878 1.0967 1.0934 1.0944 1.0964 1.0884 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 23 23 35 3 3 4 4 5 2 2 5 5 22 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 5 5 5 18 17 17 17 19 16 16 16 19 3 1 23 23 25 24 24 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 3 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 16 17 17 17 18 18 18 18 21 21 21 21 22 23 24 24 24 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 35 36 36 4 35 5 35 35 22 36 22 36 36 6 7 8 10 12 16 17 6 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 21 18 22 22 19 20 21 20 18 19 20 20 17 24 25 26 26 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 2 3 37 37 115.891 131.5172 112.3157 132.417 110.151 98.2575 116.1997 113.1517 126.7483 105.9644 91.1458 110.8127 126.6577 140.109 143.3752 101.411 104.5348 83.9356 83.9549 104.8076 137.7966 108.489 136.2765 108.9013 86.3335 72.8078 64.4866 64.2686 133.3733 90.5378 65.251 64.1993 98.992 111.6369 64.3515 160.0648 106.4443 95.7406 150.4868 124.4802 144.9818 90.4081 118.3865 108.1753 124.7952 126.4649 120.1956 107.9767 125.2328 126.7736 123.4358 107.4223 126.4241 126.1347 123.0306 107.7468 125.908 126.2213 123.2078 108.5378 125.3536 126.0205 100.5587 113.2334 74.8907 121.0702 119.5249 116.834 134.2646 123.5126 75.5669 81.5467 93.0839 58.71 94.4107 115.5006 121.8376 110.7124 127.4487 124.1424 118.3251 116.5472 110.9147 111.2797 108.5612 109.0313 108.4786 108.5009 109.7453 110.621 109.3454 108.7339 109.2716 109.1007 106.304 105.2597 127.3287 127.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A99 A100 3 3 5 5 7 7 8 8 -1 -2 173.74 estimate D2E/DX2|estimate D2E/DX2 176.3826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 35 36 23 36 23 23 35 35 4 4 35 35 4 4 4 4 4 4 4 35 35 35 35 35 35 35 3 4 5 22 22 22 22 22 22 36 36 36 36 36 36 22 36 2 5 36 2 2 5 5 22 22 2 3 10 12 16 17 2 8 12 16 17 2 3 7 10 16 17 2 3 6 8 16 17 2 3 6 7 16 17 2 3 6 7 8 10 12 17 2 2 3 3 6 6 7 7 8 8 10 10 12 12 16 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 5 5 5 5 5 22 22 22 5 18 17 1 1 23 23 25 25 24 24 24 31 31 31 24 24 24 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 17 17 17 17 17 17 17 17 18 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 23 23 35 35 36 36 36 36 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 5 5 5 5 5 5 5 5 5 5 5 5 7 7 22 22 22 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 21 21 21 18 18 18 18 18 18 22 22 21 24 24 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 24 24 2 2 3 37 3 37 22 36 22 36 6 7 8 10 12 16 17 6 7 8 10 12 16 17 1 1 1 6 8 10 12 16 17 6 8 10 12 16 17 11 11 17 17 17 1 37 1 37 1 37 9 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 18 22 18 22 18 22 18 22 18 22 18 22 18 22 18 22 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 19 20 21 19 20 21 3 3 16 25 26 27 31 27 31 28 29 30 28 29 30 32 33 34 32 33 34 -80.1579 106.4336 -174.5429 0.1262 173.9159 -5.4272 0.3251 -179.0179 -4.1103 167.2315 -170.5944 0.7474 -122.5482 -57.6716 -121.2883 -55.1072 -86.4366 39.2775 128.0979 0.6309 65.5074 1.8908 68.0718 36.7424 162.4566 -108.7231 -0.5565 -169.4696 77.9183 119.2281 150.3513 -137.7505 -168.5633 -43.2762 48.288 -11.0457 20.0775 91.9757 61.1629 -173.55 -81.9858 -8.8761 -140.0096 -110.8132 -37.6701 79.5809 -0.6407 178.7016 -81.2558 98.0866 170.7114 -9.9463 -119.779 -70.1428 158.1168 -160.3638 85.48 -5.5896 127.164 -157.6083 159.2715 35.2067 -58.8375 -57.2361 -24.8039 158.8135 -158.0198 -161.205 52.1189 63.016 68.4876 -157.9987 158.884 -22.207 -123.2836 2.3924 22.8231 157.5844 -159.0131 -75.9866 109.6256 142.39 110.2856 -53.5834 -74.4482 -110.6608 -113.5464 -139.2409 37.542 -135.9665 -18.202 -138.1468 -20.3824 81.2706 -160.965 47.7327 165.4971 117.092 -125.1435 50.3409 168.1054 123.2643 -118.9712 -52.1117 65.6527 -3.8123 174.7722 -175.6536 2.9309 3.5723 -177.9356 175.2402 -6.2677 2.5686 178.7169 -175.988 0.1604 -1.9859 -178.7373 179.5165 2.7651 -0.3549 176.3692 -176.4878 0.2363 -20.2235 11.4887 -46.2458 -38.334 137.6907 49.9121 -124.1754 51.8492 -35.9294 49.7927 158.1149 -13.6436 -2.6638 176.9531 5.9881 174.219 -174.4219 -6.191 -29.144 92.4211 -148.2382 162.4344 -76.0005 43.3402 131.5397 -108.4825 11.6938 -59.3378 60.64 -179.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 40 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00138 0.00199 0.00563 0.00653 0.00901 0.01138 0.01211 0.01392 0.01634 0.01815 0.02155 0.02337 0.02535 0.02617 0.02813 0.02930 0.02968 0.03026 0.03059 0.03152 0.03251 0.03266 0.03357 0.03584 0.03617 0.03717 0.03814 0.03990 0.04088 0.04496 0.04746 0.05107 0.05202 0.05598 0.06307 0.06980 0.07254 0.07482 0.07578 0.07623 0.07706 0.07893 0.08026 0.09019 0.10024 0.10759 0.11680 0.11943 0.12519 0.13144 0.14172 0.15951 0.15984 0.16017 0.16046 0.16056 0.16114 0.16346 0.16636 0.17044 0.17685 0.18624 0.19450 0.20521 0.24700 0.25076 0.25356 0.25608 0.26759 0.28115 0.28755 0.30623 0.31284 0.32735 0.34034 0.34098 0.34249 0.34374 0.34413 0.34662 0.34970 0.35038 0.35422 0.35884 0.35927 0.36061 0.36139 0.36252 0.36291 0.36495 0.37881 0.38157 0.40084 0.45617 0.47931 0.49686 0.51677 0.54692 0.55412 0.59050 0.64633 0.67979 0.74836 1.00776 -3.72589433e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 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0.00006 -0.00014 -0.00014 -0.00013 0.00010 0.00010 0.00010 2.54390 2.56143 2.54760 2.60536 2.03806 4.78154 2.57159 4.65987 2.04167 2.72396 4.07131 4.03226 4.06761 4.14886 4.14174 4.65634 3.85892 2.69141 2.69298 2.04092 2.73077 2.03997 2.73071 2.04222 2.66256 2.04214 2.04391 5.44138 2.53588 4.18510 2.40874 2.38566 4.51718 4.28836 4.33578 2.63237 2.28534 2.54795 2.74519 2.74389 2.05552 2.07260 2.06622 2.06798 2.07190 2.05674 2.03766 2.02378 2.29501 1.95927 2.31402 1.92187 1.70304 2.02820 1.99178 2.20922 1.84867 1.56581 1.94763 2.21488 2.55622 2.48383 1.88291 1.80744 1.51933 1.41538 1.80719 2.36859 1.82298 2.30399 1.81020 1.61712 1.29302 1.12701 1.12226 2.26087 1.60407 1.13660 1.12174 1.68503 1.99025 1.12530 2.78963 1.85181 1.67827 2.66843 2.21604 2.51783 1.54693 2.06602 1.88709 2.17542 2.21037 2.09789 1.88786 2.18546 2.20945 2.15646 1.87433 2.20819 2.20045 2.14976 1.87581 2.20071 2.20492 2.13951 1.89764 2.19025 2.19354 1.76894 1.99044 1.36443 2.33604 2.08704 2.03628 2.33542 2.15751 1.30457 1.40907 1.61470 1.02408 1.87140 2.01867 2.12605 1.93156 2.22556 2.16737 2.06547 2.03418 1.93535 1.94176 1.89550 1.90313 1.89361 1.89342 1.91505 1.93079 1.90862 1.89778 1.90721 1.90419 1.85732 1.83758 2.21921 2.22639 2.95958 3.02387 -1.40785 1.85249 -3.04258 0.00299 3.03014 -0.11234 0.00390 -3.13858 -0.06442 2.93045 -2.98350 0.01138 -2.36932 -1.16115 -2.42159 -1.24920 -1.84093 0.39556 1.90373 -0.21892 0.98925 -0.27119 0.90120 0.30947 2.54596 -2.22906 -0.00910 -2.96858 1.35247 1.82204 2.29351 -2.79442 2.99325 -1.03627 0.49646 -0.44822 0.02325 1.21850 0.72298 2.97666 -1.77381 -0.51323 -2.79993 -1.73156 -0.45803 1.58675 -0.00914 3.13335 -1.43256 1.70993 2.98511 -0.15559 -2.20793 -1.34676 2.75442 -2.80081 1.42437 -0.14294 2.00728 -2.75173 2.77831 0.54302 -1.05264 -1.06457 -0.48559 2.77372 -2.75456 -3.05427 0.86302 0.96551 1.26060 -2.75926 2.77341 -0.47074 -2.20027 -0.07117 0.40961 2.75615 -2.77204 -1.40704 1.83583 2.47847 1.95590 -0.92982 -1.32588 -1.73899 -2.01029 -2.41807 0.66442 -2.33962 -0.01892 -2.56039 -0.23969 1.32594 -2.63655 0.75065 3.07135 1.96312 -1.99936 0.82616 -3.13632 2.12610 -1.83638 -0.93460 1.38611 -0.06117 3.05117 -3.05756 0.05478 0.05518 -3.10719 3.04785 -0.11452 0.04330 3.12461 -3.06853 0.01278 -0.02845 -3.10934 3.13380 0.05291 -0.00901 3.07174 -3.09013 -0.00938 -0.35844 0.19662 -0.81034 -0.63444 2.43608 0.90847 -2.32292 0.74759 -0.78001 0.57702 2.53341 -0.24729 -0.05901 3.07745 0.09590 3.03831 -3.05119 -0.10877 -0.48775 1.63355 -2.56688 2.84977 -1.31212 0.77063 2.30353 -1.88581 0.21186 -1.02208 1.07176 -3.11375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000972 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.862955e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 16 17 17 18 18 18 19 20 23 24 24 26 26 27 27 27 31 31 31 36 23 35 36 3 4 5 35 5 22 36 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 21 18 22 19 20 21 21 21 24 25 26 27 31 28 29 30 32 33 34 37 1.3462 1.3555 1.3481 1.3787 1.0785 2.5305 1.3608 2.4659 1.0804 1.4415 2.1544 2.1337 2.1525 2.1955 2.1917 2.464 2.042 1.4243 1.4251 1.08 1.4451 1.0795 1.445 1.0807 1.409 1.0807 1.0816 2.8795 1.3419 2.2147 1.2746 1.2624 2.3903 2.2693 2.2943 1.393 1.2094 1.3483 1.4527 1.452 1.0877 1.0968 1.0934 1.0943 1.0964 1.0884 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 23 23 35 3 3 4 4 5 2 2 5 5 22 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 5 5 5 18 17 17 17 19 16 16 16 19 3 1 23 23 25 24 24 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 3 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 16 17 17 17 18 18 18 18 21 21 21 21 22 23 24 24 24 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 35 36 36 4 35 5 35 35 22 36 22 36 36 6 7 8 10 12 16 17 6 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 21 18 22 22 19 20 21 20 18 19 20 20 17 24 25 26 26 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 2 3 37 37 115.9538 131.4962 112.2561 132.5834 110.1165 97.5823 116.2076 114.1155 126.5848 105.9204 89.7151 111.5818 126.8982 146.4583 142.3163 107.8804 103.5603 87.0515 81.0966 103.5428 135.7046 104.4444 132.0064 103.7129 92.6584 74.0873 64.5743 64.3007 129.5403 91.9064 65.1232 64.2721 96.5444 114.0312 64.4749 159.8326 106.1035 96.1556 152.8893 126.9668 144.2634 88.6326 118.3714 108.1225 124.6399 126.6472 120.2086 108.1659 125.2201 126.5907 123.5561 107.3918 126.5201 126.0764 123.1724 107.4764 126.092 126.332 122.5847 108.7269 125.4905 125.6823 101.3528 114.0462 78.1773 133.8527 119.5777 116.6705 133.8101 123.6167 74.7458 80.7336 92.5151 58.6769 107.2285 115.662 121.8143 110.6701 127.5149 124.181 118.342 116.5488 110.8887 111.2544 108.6043 109.0404 108.4952 108.4846 109.7242 110.6259 109.3559 108.7347 109.2752 109.1021 106.4167 105.2864 127.1529 127.5606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A99 3 5 7 8 -1 169.5676 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 35 36 23 36 23 23 35 35 4 4 35 35 4 4 4 4 4 4 4 35 35 35 35 35 35 35 3 4 5 22 22 22 22 22 22 36 36 36 36 36 36 22 36 2 5 36 2 2 5 5 22 22 2 3 10 12 16 17 2 8 12 16 17 2 3 7 10 16 17 2 3 6 8 16 17 2 3 6 7 16 17 2 3 6 7 8 10 12 17 2 2 3 3 6 6 7 7 8 8 10 10 12 12 16 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 5 5 5 5 5 22 22 22 5 18 17 1 1 23 23 25 25 24 24 24 31 31 31 24 24 24 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 17 17 17 17 17 17 17 17 18 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 23 23 35 35 36 36 36 36 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 5 5 5 5 5 5 5 5 5 5 5 5 7 7 22 22 22 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 21 21 21 18 18 18 18 18 18 22 22 21 24 24 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 24 24 2 2 3 37 3 37 22 36 22 36 6 7 8 10 12 16 17 6 7 8 10 12 16 17 1 1 1 6 8 10 12 16 17 6 8 10 12 16 17 11 11 17 17 17 1 37 1 37 1 37 9 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 18 22 18 22 18 22 18 22 18 22 18 22 18 22 18 22 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 19 20 21 19 20 21 3 3 16 25 26 27 31 27 31 28 29 30 28 29 30 32 33 34 32 33 -80.6752 106.1285 -174.3299 0.1684 173.6171 -6.4334 0.2262 -179.8244 -3.6848 167.9098 -170.943 0.6515 -135.7661 -66.5384 -138.7551 -71.5819 -105.4842 22.6542 109.0664 -12.5561 56.6716 -15.545 51.6282 17.7259 145.8642 -127.7236 -0.5196 -170.0915 77.4834 104.3893 131.4009 -160.1204 171.4918 -59.3847 28.433 -25.679 1.3326 69.8113 41.4235 170.5469 -101.6353 -29.4152 -160.4247 -99.2127 -26.2329 90.9112 -0.525 179.5259 -82.0898 97.9611 171.035 -8.9142 -126.4995 -77.1688 157.8147 -160.4772 81.6115 -8.189 115.0106 -157.6647 159.1839 31.1138 -60.3103 -60.991 -27.8221 158.9222 -157.8232 -174.9878 49.4501 55.3229 72.2323 -158.0951 158.9042 -26.9695 -126.0601 -4.0757 23.47 157.9127 -158.8275 -80.6178 105.1863 142.0012 112.0645 -53.278 -75.9689 -99.6467 -115.1835 -138.5475 38.0654 -134.0508 -1.0751 -146.703 -13.7274 75.9735 -151.0508 43.009 175.9847 112.4804 -114.544 47.3321 -179.6922 121.8168 -105.2076 -53.5474 79.4282 -3.5066 174.8309 -175.183 3.1545 3.1623 -178.0258 174.6254 -6.5627 2.4825 179.0279 -175.826 0.7194 -1.63 -178.1503 179.5514 3.031 -0.5172 175.9948 -177.0519 -0.54 -20.5354 11.2676 -46.4284 -36.3538 139.5745 52.0519 -133.105 42.8233 -44.6993 33.048 145.1462 -14.1697 -3.3644 176.3407 5.5097 174.0828 -174.8062 -6.2331 -27.9637 93.5777 -147.0896 163.2765 -75.1821 44.1507 131.9904 -108.0412 12.1466 -58.5667 61.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 5 sdd 1 2 3 6 7 8 10 12 18 24 27 31 36 4 9 11 13 14 15 22 28 29 30 32 33 34 37 17 19 20 23 25 35 26 16 21 6-31G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 11 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 7 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. 35 8 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 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 37 37 37 1.00e+00 60 F Grimme-D2 -0.0348690199 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:27,31,3,36,2,1,24,26,25,35,23;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4HOC3O1NCHHHCHHHOC3H/rB:;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s3;s1;s23;s24;s24;s26;s27;s27;s27;s26;s31;s31;s31;s1s2;s1s3;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.174271 0.000000 2.216584 1.377959 0.000000 3.166650 1.078852 2.251266 0.000000 3.639559 2.516480 2.469015 2.876880 0.000000 4.787454 4.386709 4.309174 4.824991 2.148231 0.000000 5.388264 4.414681 4.592177 4.528913 2.131956 1.425402 0.000000 3.654460 3.617794 3.751925 4.183245 2.148566 1.424114 2.307866 0.000000 5.327752 5.110964 4.769615 5.641095 2.826224 1.080054 2.226054 2.241187 0.000000 4.865189 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10.005475 10.862984 6.655521 2.254841 1.348319 2.294874 0.000000 4.005890 6.012917 6.195666 6.826401 7.080115 7.444844 8.016471 6.020279 8.129698 7.102296 9.087685 5.773082 5.435323 7.523213 4.899145 8.964760 8.120907 9.415248 9.830733 10.284450 11.143878 7.203159 2.660818 2.475701 3.616046 1.452691 0.000000 3.534919 5.431054 5.653774 6.243079 6.228537 6.459425 7.012173 5.040701 7.176772 6.108120 8.084884 4.774576 4.510483 6.561611 3.926752 8.197113 7.385563 8.641083 8.962273 9.584154 10.343896 6.674955 2.280146 2.650331 3.854533 2.102447 1.087733 0.000000 4.446527 6.570488 6.535745 7.472282 7.487521 7.712922 8.450780 6.308032 8.278300 7.682786 9.528698 6.300864 5.565851 8.217073 5.543554 9.502773 8.305108 9.606149 10.066018 10.442305 11.493532 7.472223 3.154224 3.038389 4.119226 2.113855 1.096776 1.778898 0.000000 4.939686 6.831751 7.146039 7.561823 7.909735 8.209001 8.695765 6.794963 8.940793 7.696502 9.758275 6.424293 6.276150 8.024835 5.493813 9.736104 9.081869 10.356132 10.706862 11.260669 12.009545 8.179064 3.610694 3.287447 4.337973 2.078293 1.093397 1.770098 1.777317 0.000000 4.717550 6.534985 6.796538 7.210954 8.289083 9.164034 9.600161 7.769864 9.873136 8.587571 10.626429 7.370025 7.271057 8.849374 6.423199 9.743784 9.203535 10.529090 11.140231 11.205027 12.092762 7.746949 3.611474 2.405228 2.794931 1.452006 2.470667 3.383179 2.880837 2.614273 0.000000 5.440278 7.161441 7.569347 7.758348 8.877012 9.677422 10.031042 8.274894 10.446115 8.929242 11.055509 7.752773 7.835606 9.106768 6.745624 10.301925 9.958967 11.267678 11.798470 12.002167 12.755835 8.562853 4.288410 3.188049 3.631302 2.092465 2.730872 3.626440 3.292514 2.418794 1.094328 0.000000 5.284394 7.234123 7.317404 7.991462 8.880370 9.649849 10.216668 8.251226 10.275203 9.299073 11.259536 8.017826 7.631710 9.651121 7.130951 10.454737 9.623922 10.963742 11.618780 11.607903 12.664298 8.213830 4.159146 3.059003 3.450901 2.105237 2.766384 3.796635 2.749510 2.942341 1.096402 1.780558 0.000000 4.716662 6.324965 6.622891 6.917800 8.325427 9.433871 9.792925 8.085994 10.151814 8.765569 10.779896 7.627128 7.657775 8.965920 6.691070 9.550058 9.180494 10.491110 11.175954 11.076180 11.939349 7.522215 3.843236 2.469101 2.348283 2.083375 3.387119 4.167733 3.827979 3.621763 1.088381 1.780019 1.779801 0.000000 1.355481 1.360803 2.245666 2.076345 3.327061 4.889722 4.926032 3.857432 5.720396 3.971903 5.798138 3.161965 4.003572 4.205222 2.572417 4.448766 4.605262 5.777684 6.289301 6.521889 6.941538 3.282983 2.290561 3.005167 3.081641 4.150686 4.752419 4.206734 5.407290 5.517920 5.302666 5.864254 6.059503 5.179443 0.000000 1.348118 2.251409 1.441477 3.312706 3.282325 4.584802 5.176184 3.610785 5.055852 4.784189 6.053067 3.796123 3.307451 5.420760 3.633533 4.902899 3.556743 4.887871 5.676995 5.505709 6.644418 2.261680 2.456516 3.373584 3.488462 4.541094 5.002625 4.544819 5.215399 6.019744 5.712034 6.547558 6.113862 5.665406 2.244762 0.000000 2.176229 3.300019 2.266182 4.344887 3.945472 4.924969 5.746075 3.990581 5.205609 5.537923 6.616173 4.487942 3.437176 6.282299 4.404328 5.687965 3.773954 5.088830 5.948610 5.628008 7.075875 2.750726 2.896990 3.740411 3.915563 4.774268 5.129615 4.761506 5.112324 6.204428 5.890577 6.805796 6.102525 5.910685 3.283661 1.078284 0.000000 C13H14ClNNaO6Rh C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:27,31,3,36,2,1,24,26,25,35,23;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4HOC3O1NCHHHCHHHOC3H/rB:;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s3;s1;s23;s24;s24;s26;s27;s27;s27;s26;s31;s31;s31;s1s2;s1s3;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5209322 0.1052953 0.0997222 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= 440 440 440 440 440 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 37 MxSgA2= 37. 1 -1.96774851e+00 2.87630479e+00 8.41423924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 1 45 6 6 6 1 6 1 6 1 1 1 17 8 6 8 8 11 1 8 6 8 7 6 1 1 1 6 1 1 1 8 6 1 0.000002729 -0.000001634 -0.000005489 0.000993784 -0.000694247 0.000833144 -0.001039910 0.000710286 -0.000848963 -0.000004215 -0.000002240 -0.000000484 -0.000645894 0.000392330 -0.000589473 -0.000000214 -0.000002568 0.000001638 0.000002437 -0.000010898 0.000005094 -0.000000619 0.000002338 0.000007938 0.000002720 0.000003865 0.000008227 0.000001709 -0.000001554 0.000010598 0.000000126 0.000005096 0.000011632 0.000000663 -0.000004709 0.000006531 0.000002717 0.000000068 0.000002503 -0.000001767 -0.000003094 0.000006451 -0.000002306 0.000000794 0.000000347 0.000002277 -0.000004786 -0.000001058 0.000670655 -0.000421860 0.000612369 0.000018408 0.000011478 -0.000004305 -0.000009486 -0.000003589 0.000003862 -0.000001694 0.000004257 0.000003989 0.000006119 -0.000011490 0.000019063 -0.000000555 -0.000000843 0.000002803 -0.000004584 0.000004721 0.000005408 0.000000970 0.000005562 -0.000014147 -0.000000746 -0.000005078 -0.000004206 -0.000002681 -0.000000739 -0.000004943 0.000002728 0.000001877 -0.000009779 0.000001418 0.000005090 -0.000001631 0.000006257 0.000005305 -0.000006691 0.000000900 0.000000168 -0.000006181 -0.000001097 0.000005771 -0.000005291 -0.000000906 0.000000609 -0.000007706 0.000000726 0.000004331 -0.000010382 -0.000001302 -0.000000308 -0.000011611 -0.000005873 0.000002480 -0.000007044 0.000007355 0.000001261 0.000001181 -0.000000849 0.000001951 -0.000003394 0.001039910 0.000240025 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1742.76159439677 -1742.76159735623 -0.000002959460 -1742.76159753718 -0.000000180945 -1742.76159754368 -0.000000006497 -1742.76159754918 -0.000000005507 -1742.76159754961 -0.000000000422 -1742.76159754982 -0.000000000216 -1742.76159754991 -0.000000000091 -1742.76159754995 -0.000000000033 -1742.76159754997 -0.000000000027 -1742.76159754999 -0.000000000014 -1742.76159755 11 1.664805440488e+03 -9.048430308359e+03 3.157499923458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2683947327 LenY= 2683747071 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) PT32768.900S Tue Dec 5 03:21:07 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C H Rh C C C H C H C H H H Cl O C O O Na H O C O N C H H H C H H H O C H 0.547792 0.115206 -0.181501 0.220217 0.104763 -0.092622 -0.116831 -0.169434 0.223171 -0.118552 0.211836 -0.127588 0.198335 0.204847 0.201446 -0.420202 -0.555796 0.773660 -0.596504 -0.596329 0.563760 0.245787 -0.547891 0.761212 -0.482469 -0.476155 -0.227156 0.169152 0.151958 0.148083 -0.233678 0.146742 0.147660 0.178407 -0.423572 -0.135916 0.188163 -0.00000 -101.63050 -38.58652 -19.35527 -19.34066 -19.25150 -19.21489 -19.17070 -19.16838 -14.49495 -10.45880 -10.42037 -10.37597 -10.37348 -10.35449 -10.34728 -10.34633 -10.34593 -10.34550 -10.33231 -10.32624 -10.31792 -10.30667 -9.51302 -7.25744 -7.25363 -7.25309 -3.38722 -2.30447 -2.15516 -2.12149 -2.11814 -1.26361 -1.22483 -1.22238 -1.22199 -1.21839 -1.13492 -1.12043 -1.05800 -1.03155 -1.00154 -0.99323 -0.92349 -0.87309 -0.85533 -0.84806 -0.83540 -0.82907 -0.81137 -0.72440 -0.72152 -0.67151 -0.66791 -0.65663 -0.65518 -0.63584 -0.61739 -0.59005 -0.58172 -0.57345 -0.56679 -0.54236 -0.53311 -0.52556 -0.52314 -0.51844 -0.50888 -0.50629 -0.49806 -0.49749 -0.49559 -0.49515 -0.49320 -0.48987 -0.48459 -0.48055 -0.47010 -0.46988 -0.42511 -0.42104 -0.41679 -0.40065 -0.39531 -0.38407 -0.37640 -0.37431 -0.36067 -0.35027 -0.33410 -0.33329 -0.32187 -0.31942 -0.30459 -0.30236 -0.29632 -0.25840 -0.01923 -0.00036 0.03572 0.05782 0.07136 0.07989 0.08300 0.09262 0.10241 0.10457 0.10771 0.11020 0.11548 0.12569 0.13425 0.17382 0.17611 0.18900 0.20225 0.20420 0.20948 0.21351 0.21368 0.22346 0.22608 0.23031 0.23696 0.24281 0.24595 0.25371 0.25479 0.25838 0.26274 0.26469 0.26617 0.27283 0.27383 0.28281 0.28941 0.30188 0.30575 0.31271 0.32138 0.32653 0.33128 0.34738 0.35014 0.35399 0.37319 0.37795 0.39236 0.41286 0.41870 0.42475 0.43147 0.44091 0.47148 0.47857 0.49012 0.49932 0.50722 0.51294 0.52152 0.54899 0.56283 0.56428 0.57056 0.58221 0.58941 0.59772 0.61591 0.62670 0.63059 0.63642 0.64180 0.64580 0.65454 0.65700 0.66283 0.66616 0.68224 0.69301 0.70440 0.70716 0.72256 0.73088 0.73630 0.74736 0.75397 0.76152 0.76705 0.77083 0.78275 0.78703 0.79809 0.80357 0.80683 0.82596 0.83123 0.84854 0.85072 0.85419 0.86504 0.87035 0.87473 0.88082 0.89756 0.90031 0.90315 0.91375 0.91710 0.92591 0.92660 0.93527 0.94043 0.95049 0.95334 0.95859 0.96195 0.96737 0.97754 0.99079 0.99444 1.00398 1.01664 1.02355 1.02912 1.03491 1.03757 1.05577 1.06207 1.06823 1.08637 1.09785 1.10785 1.11460 1.12208 1.12647 1.14170 1.15180 1.16033 1.17195 1.18896 1.20099 1.21504 1.23112 1.24900 1.25295 1.26104 1.26879 1.29482 1.29791 1.30325 1.31024 1.33853 1.35329 1.35824 1.36921 1.37781 1.38482 1.39145 1.40722 1.41781 1.42906 1.43938 1.45044 1.46375 1.47138 1.49066 1.49405 1.49904 1.51384 1.52011 1.54142 1.54426 1.56094 1.59109 1.60809 1.61128 1.61809 1.63955 1.66533 1.67960 1.70717 1.71771 1.72875 1.74666 1.77825 1.80805 1.81784 1.83316 1.83600 1.85735 1.86950 1.87823 1.88013 1.89880 1.91396 1.92022 1.92733 1.94012 1.94577 1.95212 1.96826 1.97141 1.97772 1.98423 1.99463 2.01805 2.02805 2.03439 2.03739 2.04508 2.05392 2.06312 2.06923 2.07119 2.09076 2.09511 2.10224 2.11253 2.11696 2.12463 2.12565 2.12830 2.13172 2.14244 2.15548 2.16604 2.17291 2.17417 2.18174 2.19141 2.20179 2.21433 2.22187 2.23197 2.25263 2.28900 2.29769 2.31214 2.33096 2.34065 2.34807 2.36937 2.39311 2.40940 2.42796 2.43660 2.44028 2.45623 2.49308 2.50315 2.51210 2.51525 2.52321 2.53131 2.53539 2.54809 2.55155 2.56481 2.57084 2.58281 2.58611 2.59978 2.60996 2.61866 2.62677 2.64967 2.65964 2.67239 2.68680 2.70271 2.74611 2.75007 2.76396 2.77249 2.77897 2.78570 2.79243 2.80029 2.82909 2.83944 2.84978 2.85459 2.86394 2.87202 2.90207 2.95252 2.95720 2.96232 2.97849 2.98408 3.01618 3.02569 3.03609 3.04605 3.06591 3.10819 3.14700 3.17509 3.19607 3.22997 3.25782 3.27643 3.29401 3.30293 3.33808 3.34763 3.35014 3.37316 3.38781 3.39212 3.40777 3.48916 3.51284 3.53783 3.58516 3.61554 3.87367 3.87982 3.95123 37.54085 37.71943 38.03569 49.61018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C H Rh C C C H C H C H H H Cl O C O O Na H O C O N C H H H C H H H O C H 0.544257 0.127065 -0.201923 0.219835 0.139087 -0.088807 -0.120760 -0.170810 0.224368 -0.122159 0.210609 -0.125690 0.199073 0.204765 0.194950 -0.424597 -0.562306 0.776522 -0.597268 -0.596097 0.565863 0.247547 -0.549303 0.760993 -0.481156 -0.475898 -0.227297 0.168958 0.151067 0.148932 -0.233771 0.147213 0.147564 0.179016 -0.420377 -0.144263 0.184799 -0.00000 -2.41130445e+00 2.91081501e+00 1.24296517e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1289 7.3986 3.1593 10.1135 -105.4497 -152.0123 -158.0835 -9.5725 29.6398 -4.1670 33.0654 -13.4971 -19.5683 -9.5725 29.6398 -4.1670 5.7451 26.1589 4.3569 44.8771 31.8163 84.5810 -15.6302 25.0925 14.7090 -30.8660 -6751.5055 -1730.3150 -994.1757 -613.2642 693.4959 -59.1876 -27.4484 37.5990 -8.8941 -1975.5034 -1981.1320 -438.4228 -119.8355 84.9923 61.4832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.7615975 3.2E-9 8.66E-6 24.2783195,-11.3554405,-12.922879,-2.8617178,23.2051653,-3.8523328 C01 [X(C13H14Cl1N1Na1O6Rh1)] -2.4001643 3.1081874 0.6407634 0.000007107 0.000008980 0.000024866 0.000010773 -0.000001805 0.000007805 -0.000012925 -0.000002360 -0.000033635 0.000004516 0.000002567 -0.000003484 -0.000021595 -0.000004285 0.000012132 0.000014898 -0.000008961 0.000014280 -0.000021208 0.000031240 0.000005598 -0.000001846 0.000002567 0.000010433 -0.000002801 0.000008955 0.000001850 0.000011111 -0.000000427 0.000003126 0.000002618 -0.000019575 0.000004562 0.000003405 -0.000010631 -0.000013326 0.000002125 0.000001875 0.000001045 -0.000002140 0.000002277 0.000002932 -0.000001711 0.000000820 0.000006077 -0.000003472 -0.000006152 0.000005103 0.000005394 0.000002818 0.000000704 -0.000003674 -0.000000047 -0.000009753 0.000004071 0.000007429 0.000000181 -0.000000871 0.000002476 -0.000003461 0.000003562 -0.000000290 0.000012794 0.000010803 0.000001539 0.000007325 0.000002032 0.000003459 -0.000007001 -0.000005128 0.000002561 0.000002729 0.000000760 -0.000001990 -0.000002827 0.000001378 -0.000009017 -0.000013717 0.000001692 0.000004203 0.000001080 0.000001364 -0.000000911 -0.000000294 -0.000000038 0.000001770 -0.000001754 0.000000288 -0.000001723 0.000000792 -0.000001020 -0.000000901 -0.000003542 -0.000000609 -0.000002540 -0.000003711 0.000000779 -0.000000079 -0.000004960 -0.000000051 -0.000002067 -0.000005536 -0.000023941 -0.000000500 -0.000010591 0.000016962 -0.000011130 -0.000006864 -0.000002606 -0.000000146 -0.000000957 427.49046999999985 AuxInfo=1/0/N:27,31,3,36,2,1,24,26,25,35,23;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4HOC3O1NCHHHCHHHOC3H/rB:;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s3;s1;s23;s24;s24;s26;s27;s27;s27;s26;s31;s31;s31;s1s2;s1s3;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP003 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 105 C1[X(C13H14ClNNaO6Rh)] 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 0 0 0 427.49046999999985 AuxInfo=1/0/N:27,31,3,36,2,1,24,26,25,35,23;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4HOC3O1NCHHHCHHHOC3H/rB:;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s3;s1;s23;s24;s24;s26;s27;s27;s27;s26;s31;s31;s31;s1s2;s1s3;s36;/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 35 36 37 12 12 12 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 16 23 1 16 12 16 14 12 1 1 1 12 1 1 1 16 12 1 12.0000000 12.0000000 12.0000000 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 15.9949146 22.9897697 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 0 0 0 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 3 1 0 0 0 2 0 1 1 1 0 1 1 1 0 0 1 3.6000000 3.6000000 3.6000000 1.0000000 229.5000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 5.6000000 3.6000000 5.6000000 5.6000000 10.0400000 1.0000000 5.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "c5a-iso-s5.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 16 17 17 18 18 18 19 20 23 24 24 26 26 27 27 27 31 31 31 36 23 35 36 3 4 5 35 5 22 36 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 21 18 22 19 20 21 21 21 24 25 26 27 31 28 29 30 32 33 34 37 1.3462 1.3555 1.3481 1.3787 1.0785 2.5305 1.3608 2.4659 1.0804 1.4415 2.1544 2.1337 2.1525 2.1955 2.1917 2.464 2.042 1.4243 1.4251 1.08 1.4451 1.0795 1.445 1.0807 1.409 1.0807 1.0816 2.8795 1.3419 2.2147 1.2746 1.2624 2.3903 2.2693 2.2943 1.393 1.2094 1.3483 1.4527 1.452 1.0877 1.0968 1.0934 1.0943 1.0964 1.0884 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 23 23 35 3 3 4 4 5 2 2 5 5 22 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 5 5 5 18 17 17 17 19 16 16 16 19 3 1 23 23 25 24 24 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 3 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 16 17 17 17 18 18 18 18 21 21 21 21 22 23 24 24 24 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 35 36 36 4 35 5 35 35 22 36 22 36 36 6 7 8 10 12 16 17 6 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 21 18 22 22 19 20 21 20 18 19 20 20 17 24 25 26 26 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 2 3 37 37 115.9538 131.4962 112.2561 132.5834 110.1165 97.5823 116.2076 114.1155 126.5848 105.9204 89.7151 111.5818 126.8982 146.4583 142.3163 107.8804 103.5603 87.0515 81.0966 103.5428 135.7046 104.4444 132.0064 103.7129 92.6584 74.0873 64.5743 64.3007 129.5403 91.9064 65.1232 64.2721 96.5444 114.0312 64.4749 159.8326 106.1035 96.1556 152.8893 126.9668 144.2634 88.6326 118.3714 108.1225 124.6399 126.6472 120.2086 108.1659 125.2201 126.5907 123.5561 107.3918 126.5201 126.0764 123.1724 107.4764 126.092 126.332 122.5847 108.7269 125.4905 125.6823 101.3528 114.0462 78.1773 133.8527 119.5777 116.6705 133.8101 123.6167 74.7458 80.7336 92.5151 58.6769 107.2285 115.662 121.8143 110.6701 127.5149 124.181 118.342 116.5488 110.8887 111.2544 108.6043 109.0404 108.4952 108.4846 109.7242 110.6259 109.3559 108.7347 109.2752 109.1021 106.4167 105.2864 127.1529 127.5606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 3 3 5 5 7 7 8 8 -1 -2 169.5676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2557 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 35 36 23 36 23 23 35 35 4 4 35 35 4 4 4 4 4 4 4 35 35 35 35 35 35 35 3 4 5 22 22 22 22 22 22 36 36 36 36 36 36 22 36 2 5 36 2 2 5 5 22 22 2 3 10 12 16 17 2 8 12 16 17 2 3 7 10 16 17 2 3 6 8 16 17 2 3 6 7 16 17 2 3 6 7 8 10 12 17 2 2 3 3 6 6 7 7 8 8 10 10 12 12 16 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 5 5 5 5 5 22 22 22 5 18 17 1 1 23 23 25 25 24 24 24 31 31 31 24 24 24 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 17 17 17 17 17 17 17 17 18 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 23 23 35 35 36 36 36 36 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 5 5 5 5 5 5 5 5 5 5 5 5 7 7 22 22 22 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 21 21 21 18 18 18 18 18 18 22 22 21 24 24 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 24 24 2 2 3 37 3 37 22 36 22 36 6 7 8 10 12 16 17 6 7 8 10 12 16 17 1 1 1 6 8 10 12 16 17 6 8 10 12 16 17 11 11 17 17 17 1 37 1 37 1 37 9 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 18 22 18 22 18 22 18 22 18 22 18 22 18 22 18 22 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 19 20 21 19 20 21 3 3 16 25 26 27 31 27 31 28 29 30 28 29 30 32 33 34 32 33 34 -80.6752 106.1285 -174.3299 0.1684 173.6171 -6.4334 0.2262 -179.8244 -3.6848 167.9098 -170.943 0.6515 -135.7661 -66.5384 -138.7551 -71.5819 -105.4842 22.6542 109.0664 -12.5561 56.6716 -15.545 51.6282 17.7259 145.8642 -127.7236 -0.5196 -170.0915 77.4834 104.3893 131.4009 -160.1204 171.4918 -59.3847 28.433 -25.679 1.3326 69.8113 41.4235 170.5469 -101.6353 -29.4152 -160.4247 -99.2127 -26.2329 90.9112 -0.525 179.5259 -82.0898 97.9611 171.035 -8.9142 -126.4995 -77.1688 157.8147 -160.4772 81.6115 -8.189 115.0106 -157.6647 159.1839 31.1138 -60.3103 -60.991 -27.8221 158.9222 -157.8232 -174.9878 49.4501 55.3229 72.2323 -158.0951 158.9042 -26.9695 -126.0601 -4.0757 23.47 157.9127 -158.8275 -80.6178 105.1863 142.0012 112.0645 -53.278 -75.9689 -99.6467 -115.1835 -138.5475 38.0654 -134.0508 -1.0751 -146.703 -13.7274 75.9735 -151.0508 43.009 175.9847 112.4804 -114.544 47.3321 -179.6922 121.8168 -105.2076 -53.5474 79.4282 -3.5066 174.8309 -175.183 3.1545 3.1623 -178.0258 174.6254 -6.5627 2.4825 179.0279 -175.826 0.7194 -1.63 -178.1503 179.5514 3.031 -0.5172 175.9948 -177.0519 -0.54 -20.5354 11.2676 -46.4284 -36.3538 139.5745 52.0519 -133.105 42.8233 -44.6993 33.048 145.1462 -14.1697 -3.3644 176.3407 5.5097 174.0828 -174.8062 -6.2331 -27.9637 93.5777 -147.0896 163.2765 -75.1821 44.1507 131.9904 -108.0412 12.1466 -58.5667 61.4017 -178.4105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00062 0.00080 0.00127 0.00344 0.00410 0.00470 0.00508 0.00592 0.00602 0.00666 0.00703 0.00898 0.01103 0.01160 0.01189 0.01253 0.01264 0.01326 0.01376 0.01553 0.01605 0.01624 0.01644 0.01654 0.01741 0.01861 0.02097 0.02220 0.02248 0.02302 0.02575 0.02623 0.02842 0.02963 0.03606 0.03783 0.03931 0.04032 0.04115 0.04580 0.04788 0.05669 0.06126 0.06217 0.06276 0.06303 0.06414 0.06568 0.07770 0.08995 0.09566 0.10801 0.12426 0.13268 0.13421 0.13769 0.14845 0.16410 0.16429 0.17376 0.17752 0.18255 0.18352 0.18521 0.19147 0.19862 0.21915 0.22271 0.22396 0.23616 0.24420 0.25582 0.25900 0.26802 0.28631 0.29309 0.31997 0.33375 0.33584 0.33904 0.34424 0.34763 0.35332 0.36246 0.36618 0.38117 0.38216 0.38236 0.38588 0.38604 0.38659 0.38821 0.38982 0.39044 0.39944 0.40888 0.41214 0.44508 0.50809 0.52034 0.55614 0.58635 0.65607 0.90655 Angle between quadratic step and forces= 73.97 degrees. 1 2 0.00054973 0.00000045 0.00000041 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.54390 2.56149 2.54757 2.60531 2.03806 4.78202 2.57155 4.65994 2.04166 2.72400 4.07128 4.03214 4.06767 4.14882 4.14179 4.65623 3.85888 2.69146 2.69296 2.04093 2.73080 2.03996 2.73074 2.04222 2.66255 2.04214 2.04391 5.44149 2.53587 4.18517 2.40873 2.38567 4.51706 4.28836 4.33560 2.63235 2.28534 2.54795 2.74519 2.74389 2.05552 2.07261 2.06622 2.06798 2.07190 2.05674 2.03766 2.02378 2.29504 1.95924 2.31402 1.92190 1.70313 2.02820 1.99169 2.20932 1.84866 1.56582 1.94747 2.21479 2.55618 2.48389 1.88287 1.80747 1.51934 1.41540 1.80716 2.36849 1.82290 2.30395 1.81013 1.61719 1.29307 1.12703 1.12226 2.26090 1.60407 1.13661 1.12176 1.68502 1.99022 1.12530 2.78961 1.85186 1.67823 2.66842 2.21599 2.51787 1.54693 2.06597 1.88709 2.17538 2.21041 2.09804 1.88785 2.18550 2.20943 2.15646 1.87434 2.20819 2.20045 2.14976 1.87582 2.20072 2.20491 2.13951 1.89764 2.19022 2.19357 1.76894 1.99048 1.36445 2.33617 2.08702 2.03628 2.33543 2.15752 1.30456 1.40907 1.61469 1.02410 1.87149 2.01868 2.12606 1.93156 2.22555 2.16737 2.06546 2.03416 1.93537 1.94176 1.89550 1.90311 1.89360 1.89341 1.91505 1.93079 1.90862 1.89778 1.90721 1.90419 1.85732 1.83759 2.21924 2.22635 2.95951 3.02388 -1.40805 1.85229 -3.04263 0.00294 3.03019 -0.11228 0.00395 -3.13853 -0.06431 2.93058 -2.98352 0.01137 -2.36957 -1.16131 -2.42173 -1.24934 -1.84105 0.39539 1.90357 -0.21914 0.98911 -0.27131 0.90108 0.30937 2.54581 -2.22920 -0.00907 -2.96866 1.35234 1.82194 2.29338 -2.79463 2.99310 -1.03646 0.49625 -0.44818 0.02326 1.21844 0.72298 2.97661 -1.77387 -0.51339 -2.79994 -1.73159 -0.45785 1.58670 -0.00916 3.13332 -1.43274 1.70974 2.98512 -0.15558 -2.20783 -1.34685 2.75439 -2.80086 1.42439 -0.14293 2.00731 -2.75177 2.77828 0.54304 -1.05261 -1.06449 -0.48559 2.77372 -2.75454 -3.05411 0.86307 0.96557 1.26069 -2.75928 2.77340 -0.47071 -2.20016 -0.07113 0.40963 2.75610 -2.77206 -1.40705 1.83585 2.47839 1.95589 -0.92988 -1.32591 -1.73916 -2.01033 -2.41811 0.66437 -2.33963 -0.01876 -2.56045 -0.23959 1.32599 -2.63633 0.75065 3.07151 1.96315 -1.99917 0.82610 -3.13622 2.12610 -1.83622 -0.93458 1.38628 -0.06120 3.05137 -3.05752 0.05506 0.05519 -3.10714 3.04779 -0.11454 0.04333 3.12463 -3.06874 0.01256 -0.02845 -3.10931 3.13376 0.05290 -0.00903 3.07169 -3.09014 -0.00942 -0.35841 0.19666 -0.81033 -0.63449 2.43603 0.90848 -2.32312 0.74741 -0.78015 0.57680 2.53328 -0.24731 -0.05872 3.07773 0.09616 3.03832 -3.05094 -0.10879 -0.48806 1.63324 -2.56720 2.84971 -1.31217 0.77057 2.30367 -1.88567 0.21200 -1.02218 1.07166 -3.11385 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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4.06758 4.14890 4.14172 4.65635 3.85896 2.69141 2.69301 2.04092 2.73074 2.03997 2.73068 2.04222 2.66260 2.04213 2.04392 5.44116 2.53587 4.18522 2.40874 2.38566 4.51720 4.28854 4.33594 2.63237 2.28535 2.54792 2.74516 2.74387 2.05550 2.07260 2.06625 2.06800 2.07189 2.05674 2.03766 2.02378 2.29499 1.95929 2.31401 1.92187 1.70305 2.02821 1.99178 2.20919 1.84867 1.56586 1.94765 2.21490 2.55642 2.48379 1.88310 1.80743 1.51945 1.41534 1.80730 2.36880 1.82321 2.30407 1.81037 1.61696 1.29303 1.12701 1.12226 2.26073 1.60389 1.13660 1.12173 1.68499 1.99017 1.12531 2.78968 1.85160 1.67837 2.66832 2.21622 2.51762 1.54694 2.06605 1.88709 2.17543 2.21038 2.09768 1.88788 2.18542 2.20947 2.15645 1.87432 2.20817 2.20048 2.14988 1.87580 2.20074 2.20491 2.13951 1.89765 2.19026 2.19353 1.76896 1.99055 1.36434 2.33581 2.08705 2.03626 2.33522 2.15752 1.30469 1.40916 1.61485 1.02404 1.87124 2.01868 2.12603 1.93159 2.22555 2.16757 2.06556 2.03411 1.93538 1.94166 1.89557 1.90310 1.89365 1.89341 1.91511 1.93070 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-3.05758 0.05446 0.05514 -3.10722 3.04788 -0.11447 0.04326 3.12472 -3.06826 0.01320 -0.02844 -3.10935 3.13380 0.05289 -0.00899 3.07178 -3.09026 -0.00950 -0.35832 0.19672 -0.81017 -0.63437 2.43612 0.90854 -2.32269 0.74780 -0.77977 0.57729 2.53370 -0.24739 -0.05882 3.07774 0.09505 3.03873 -3.05192 -0.10825 -0.48534 1.63588 -2.56458 2.85093 -1.31104 0.77169 2.30188 -1.88749 0.21017 -1.02254 1.07128 -3.11425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.004132 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.018613e-08 Grimme-D2 -0.0347879536 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.175253 0.000000 2.218096 1.378671 0.000000 3.167773 1.078494 2.253026 0.000000 3.666029 2.530538 2.465935 2.878716 0.000000 4.917436 4.487010 4.281061 4.934713 2.154428 0.000000 5.328857 4.416172 4.573712 4.555901 2.133714 1.424258 0.000000 3.726771 3.792331 3.655435 4.443717 2.152517 1.425052 2.306929 0.000000 5.601865 5.220783 4.773886 5.704157 2.831840 1.080013 2.223428 2.243770 0.000000 4.589013 3.718731 4.259925 3.796983 2.195463 2.323810 1.445075 2.319626 3.361526 0.000000 6.283479 5.136295 5.289393 5.113808 2.834769 2.228729 1.079502 3.345392 2.661178 2.261269 0.000000 3.484950 3.261409 3.667017 3.706415 2.191743 2.313000 2.301372 1.445043 3.360046 1.408960 3.345066 0.000000 3.499579 4.116547 3.746017 4.948178 2.893594 2.243136 3.352976 1.080696 2.714641 3.360723 4.356957 2.257266 0.000000 5.073162 3.970232 4.780278 3.777445 2.929877 3.366932 2.257411 3.365469 4.368653 1.080652 2.725185 2.226464 4.372731 0.000000 2.952601 3.100593 3.721010 3.589753 2.920086 3.356111 3.347759 2.252284 4.370779 2.220987 4.358660 1.081592 2.709769 2.680113 0.000000 5.251620 3.247268 3.565895 2.741599 2.463970 4.179909 3.438356 4.545504 4.683225 3.471504 3.420561 4.167728 5.356179 3.489710 4.715329 0.000000 4.541515 3.604668 2.736700 4.049656 2.042029 3.017309 3.503048 3.352851 2.951661 4.119609 3.864495 4.029816 3.655207 4.886286 4.739517 3.162420 0.000000 5.843264 4.676326 3.955017 4.898811 2.864226 3.455047 3.709830 4.226884 3.144990 4.634684 3.691201 4.885998 4.668115 5.314858 5.725999 3.222327 1.341923 0.000000 6.463944 5.269739 4.781145 5.401051 3.038807 3.027031 3.066057 4.147571 2.646427 4.252865 2.770617 4.769879 4.768170 4.908627 5.742364 3.367030 2.261430 1.274645 0.000000 6.573483 5.321454 4.504386 5.466958 3.932468 4.714331 4.924920 5.422182 4.352107 5.792893 4.813742 6.046747 5.782559 6.388072 6.819108 3.759687 2.217056 1.262440 2.236125 0.000000 7.401799 5.684145 5.399530 5.434033 4.141987 4.949967 4.503441 5.894005 4.829426 5.352344 3.978129 6.112276 6.602175 5.626171 6.942289 2.879513 3.457674 2.390325 2.269304 2.294302 0.000000 3.261605 2.200803 1.080400 2.753876 2.687304 4.501065 4.791923 4.180414 4.801459 4.752571 5.340500 4.374063 4.310712 5.284337 4.613825 3.338663 2.214696 3.289925 4.299679 3.610290 4.705311 0.000000 1.346173 3.426182 3.549865 4.332344 4.734548 5.611921 6.105931 4.258831 6.315555 5.263757 7.130796 3.997288 3.842094 5.734042 3.242212 6.474708 5.697488 7.008843 7.549221 7.799989 8.648903 4.574553 0.000000 2.318778 4.188728 4.408339 4.963641 5.930636 6.975307 7.393074 5.638042 7.684178 6.462104 8.394125 5.268475 5.230293 6.800349 4.419117 7.400627 6.828689 8.145352 8.770278 8.830062 9.690501 5.388863 1.392982 0.000000 2.620901 4.072641 4.310012 4.729394 6.177954 7.523485 7.848812 6.282012 8.216602 6.927392 8.784506 5.866754 5.961367 7.184770 5.069680 7.309971 6.938608 8.227420 8.963933 8.770737 9.627813 5.192385 2.275756 1.209351 0.000000 3.482925 5.414811 5.659202 6.169856 6.955242 7.730536 8.195701 6.329041 8.445905 7.220669 9.234992 5.963532 5.836283 7.552413 5.043569 8.564546 7.934171 9.253746 9.801549 10.005475 10.862984 6.655521 2.254841 1.348319 2.294874 0.000000 4.005890 6.012917 6.195666 6.826401 7.080115 7.444844 8.016471 6.020279 8.129698 7.102296 9.087685 5.773082 5.435323 7.523213 4.899145 8.964760 8.120907 9.415248 9.830733 10.284450 11.143878 7.203159 2.660818 2.475701 3.616046 1.452691 0.000000 3.534919 5.431054 5.653774 6.243079 6.228537 6.459425 7.012173 5.040701 7.176772 6.108120 8.084884 4.774576 4.510483 6.561611 3.926752 8.197113 7.385563 8.641083 8.962273 9.584154 10.343896 6.674955 2.280146 2.650331 3.854533 2.102447 1.087733 0.000000 4.446527 6.570488 6.535745 7.472282 7.487521 7.712922 8.450780 6.308032 8.278300 7.682786 9.528698 6.300864 5.565851 8.217073 5.543554 9.502773 8.305108 9.606149 10.066018 10.442305 11.493532 7.472223 3.154224 3.038389 4.119226 2.113855 1.096776 1.778898 0.000000 4.939686 6.831751 7.146039 7.561823 7.909735 8.209001 8.695765 6.794963 8.940793 7.696502 9.758275 6.424293 6.276150 8.024835 5.493813 9.736104 9.081869 10.356132 10.706862 11.260669 12.009545 8.179064 3.610694 3.287447 4.337973 2.078293 1.093397 1.770098 1.777317 0.000000 4.717550 6.534985 6.796538 7.210954 8.289083 9.164034 9.600161 7.769864 9.873136 8.587571 10.626429 7.370025 7.271057 8.849374 6.423199 9.743784 9.203535 10.529090 11.140231 11.205027 12.092762 7.746949 3.611474 2.405228 2.794931 1.452006 2.470667 3.383179 2.880837 2.614273 0.000000 5.440278 7.161441 7.569347 7.758348 8.877012 9.677422 10.031042 8.274894 10.446115 8.929242 11.055509 7.752773 7.835606 9.106768 6.745624 10.301925 9.958967 11.267678 11.798470 12.002167 12.755835 8.562853 4.288410 3.188049 3.631302 2.092465 2.730872 3.626440 3.292514 2.418794 1.094328 0.000000 5.284394 7.234123 7.317404 7.991462 8.880370 9.649849 10.216668 8.251226 10.275203 9.299073 11.259536 8.017826 7.631710 9.651121 7.130951 10.454737 9.623922 10.963742 11.618780 11.607903 12.664298 8.213830 4.159146 3.059003 3.450901 2.105237 2.766384 3.796635 2.749510 2.942341 1.096402 1.780558 0.000000 4.716662 6.324965 6.622891 6.917800 8.325427 9.433871 9.792925 8.085994 10.151814 8.765569 10.779896 7.627128 7.657775 8.965920 6.691070 9.550058 9.180494 10.491110 11.175954 11.076180 11.939349 7.522215 3.843236 2.469101 2.348283 2.083375 3.387119 4.167733 3.827979 3.621763 1.088381 1.780019 1.779801 0.000000 1.355481 1.360803 2.245666 2.076345 3.327061 4.889722 4.926032 3.857432 5.720396 3.971903 5.798138 3.161965 4.003572 4.205222 2.572417 4.448766 4.605262 5.777684 6.289301 6.521889 6.941538 3.282983 2.290561 3.005167 3.081641 4.150686 4.752419 4.206734 5.407290 5.517920 5.302666 5.864254 6.059503 5.179443 0.000000 1.348118 2.251409 1.441477 3.312706 3.282325 4.584802 5.176184 3.610785 5.055852 4.784189 6.053067 3.796123 3.307451 5.420760 3.633533 4.902899 3.556743 4.887871 5.676995 5.505709 6.644418 2.261680 2.456516 3.373584 3.488462 4.541094 5.002625 4.544819 5.215399 6.019744 5.712034 6.547558 6.113862 5.665406 2.244762 0.000000 2.176229 3.300019 2.266182 4.344887 3.945472 4.924969 5.746075 3.990581 5.205609 5.537923 6.616173 4.487942 3.437176 6.282299 4.404328 5.687965 3.773954 5.088830 5.948610 5.628008 7.075875 2.750726 2.896990 3.740411 3.915563 4.774268 5.129615 4.761506 5.112324 6.204428 5.890577 6.805796 6.102525 5.910685 3.283661 1.078284 0.000000 C13H14ClNNaO6Rh C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:27,31,3,36,2,1,24,26,25,35,23;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4HOC3O1NCHHHCHHHOC3H/rB:;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s3;s1;s23;s24;s24;s26;s27;s27;s27;s26;s31;s31;s31;s1s2;s1s3;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5209322 0.1052953 0.0997222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1742.76159754997 -1742.76159755 1 1.664805440753e+03 -9.048430308357e+03 3.157499923191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2683947327 LenY= 2683747071 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11573 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.13D-14 1.00D-09 XBig12= 1.19D+02 2.59D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.13D-14 1.00D-09 XBig12= 2.86D+01 1.39D+00. 111 vectors produced by pass 2 Test12= 3.13D-14 1.00D-09 XBig12= 1.54D+00 1.76D-01. 111 vectors produced by pass 3 Test12= 3.13D-14 1.00D-09 XBig12= 3.07D-02 2.46D-02. 111 vectors produced by pass 4 Test12= 3.13D-14 1.00D-09 XBig12= 3.46D-04 2.00D-03. 111 vectors produced by pass 5 Test12= 3.13D-14 1.00D-09 XBig12= 3.49D-06 1.64D-04. 108 vectors produced by pass 6 Test12= 3.13D-14 1.00D-09 XBig12= 2.89D-08 1.38D-05. 59 vectors produced by pass 7 Test12= 3.13D-14 1.00D-09 XBig12= 2.02D-10 1.02D-06. 5 vectors produced by pass 8 Test12= 3.13D-14 1.00D-09 XBig12= 1.24D-12 9.46D-08. 3 vectors produced by pass 9 Test12= 3.13D-14 1.00D-09 XBig12= 7.86D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 841 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.575 -20.932 233.763 2.304 -0.514 188.775 252.392 -22.566 253.627 0.662 2.596 212.439 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT6582.600S Tue Dec 5 05:11:10 2023 -101.63050 -38.58652 -19.35527 -19.34066 -19.25150 -19.21488 -19.17070 -19.16838 -14.49495 -10.45880 -10.42037 -10.37597 -10.37348 -10.35449 -10.34728 -10.34633 -10.34593 -10.34550 -10.33231 -10.32624 -10.31792 -10.30667 -9.51302 -7.25744 -7.25363 -7.25309 -3.38722 -2.30447 -2.15516 -2.12149 -2.11814 -1.26361 -1.22483 -1.22238 -1.22199 -1.21839 -1.13492 -1.12043 -1.05800 -1.03155 -1.00154 -0.99323 -0.92349 -0.87309 -0.85533 -0.84806 -0.83540 -0.82907 -0.81137 -0.72440 -0.72152 -0.67151 -0.66791 -0.65663 -0.65518 -0.63584 -0.61739 -0.59005 -0.58172 -0.57345 -0.56679 -0.54236 -0.53311 -0.52556 -0.52314 -0.51844 -0.50888 -0.50629 -0.49806 -0.49749 -0.49559 -0.49515 -0.49320 -0.48987 -0.48459 -0.48055 -0.47010 -0.46988 -0.42511 -0.42104 -0.41679 -0.40065 -0.39531 -0.38407 -0.37640 -0.37431 -0.36067 -0.35027 -0.33410 -0.33329 -0.32187 -0.31942 -0.30459 -0.30236 -0.29632 -0.25840 -0.01923 -0.00036 0.03572 0.05782 0.07136 0.07989 0.08300 0.09262 0.10241 0.10457 0.10771 0.11020 0.11548 0.12569 0.13425 0.17382 0.17611 0.18900 0.20225 0.20420 0.20948 0.21351 0.21368 0.22346 0.22608 0.23031 0.23696 0.24281 0.24595 0.25371 0.25479 0.25838 0.26274 0.26469 0.26617 0.27283 0.27383 0.28281 0.28941 0.30188 0.30575 0.31271 0.32138 0.32653 0.33128 0.34738 0.35014 0.35399 0.37319 0.37795 0.39236 0.41286 0.41870 0.42475 0.43147 0.44091 0.47148 0.47857 0.49012 0.49932 0.50722 0.51294 0.52152 0.54899 0.56283 0.56428 0.57056 0.58221 0.58941 0.59772 0.61591 0.62670 0.63059 0.63642 0.64180 0.64580 0.65454 0.65700 0.66283 0.66616 0.68224 0.69301 0.70440 0.70716 0.72256 0.73088 0.73630 0.74736 0.75397 0.76152 0.76705 0.77083 0.78275 0.78703 0.79809 0.80357 0.80683 0.82596 0.83123 0.84854 0.85072 0.85419 0.86504 0.87035 0.87473 0.88082 0.89756 0.90031 0.90315 0.91375 0.91710 0.92591 0.92660 0.93527 0.94043 0.95049 0.95334 0.95859 0.96195 0.96737 0.97754 0.99079 0.99444 1.00398 1.01664 1.02355 1.02912 1.03491 1.03757 1.05577 1.06207 1.06823 1.08637 1.09785 1.10785 1.11460 1.12208 1.12647 1.14170 1.15180 1.16033 1.17195 1.18896 1.20099 1.21504 1.23112 1.24900 1.25295 1.26104 1.26879 1.29482 1.29791 1.30325 1.31024 1.33853 1.35329 1.35824 1.36921 1.37781 1.38482 1.39145 1.40722 1.41781 1.42906 1.43938 1.45044 1.46375 1.47138 1.49066 1.49405 1.49904 1.51384 1.52011 1.54142 1.54426 1.56094 1.59109 1.60809 1.61128 1.61809 1.63955 1.66533 1.67960 1.70717 1.71771 1.72875 1.74666 1.77825 1.80805 1.81784 1.83316 1.83600 1.85735 1.86950 1.87823 1.88013 1.89880 1.91396 1.92022 1.92733 1.94012 1.94577 1.95212 1.96826 1.97141 1.97772 1.98423 1.99463 2.01805 2.02805 2.03439 2.03739 2.04508 2.05392 2.06312 2.06923 2.07119 2.09076 2.09511 2.10224 2.11253 2.11696 2.12463 2.12565 2.12830 2.13172 2.14244 2.15548 2.16604 2.17291 2.17417 2.18174 2.19141 2.20179 2.21433 2.22187 2.23197 2.25263 2.28900 2.29769 2.31214 2.33096 2.34065 2.34807 2.36937 2.39311 2.40940 2.42796 2.43660 2.44028 2.45623 2.49308 2.50315 2.51210 2.51525 2.52321 2.53131 2.53539 2.54809 2.55155 2.56481 2.57084 2.58281 2.58611 2.59978 2.60996 2.61866 2.62677 2.64967 2.65964 2.67239 2.68680 2.70271 2.74611 2.75007 2.76396 2.77249 2.77897 2.78570 2.79243 2.80029 2.82909 2.83944 2.84978 2.85459 2.86394 2.87202 2.90207 2.95252 2.95720 2.96232 2.97849 2.98408 3.01618 3.02569 3.03609 3.04605 3.06591 3.10819 3.14700 3.17509 3.19607 3.22997 3.25782 3.27643 3.29401 3.30293 3.33808 3.34763 3.35014 3.37316 3.38781 3.39212 3.40777 3.48916 3.51284 3.53783 3.58516 3.61554 3.87367 3.87982 3.95123 37.54085 37.71943 38.03569 49.61018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C H Rh C C C H C H C H H H Cl O C O O Na H O C O N C H H H C H H H O C H 0.544258 0.127065 -0.201923 0.219835 0.139087 -0.088807 -0.120760 -0.170810 0.224368 -0.122159 0.210609 -0.125690 0.199073 0.204765 0.194950 -0.424597 -0.562306 0.776522 -0.597268 -0.596097 0.565863 0.247547 -0.549303 0.760993 -0.481156 -0.475898 -0.227297 0.168958 0.151067 0.148932 -0.233771 0.147213 0.147564 0.179016 -0.420377 -0.144264 0.184799 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 8 10 12 16 17 18 19 20 21 23 24 25 26 27 31 35 36 C C C Rh C C C C C Cl O C O O Na O C O N C C O C 0.544258 0.346900 0.045624 0.139087 0.135561 0.089849 0.028263 0.082605 0.069260 -0.424597 -0.562306 0.776522 -0.597268 -0.596097 0.565863 -0.549303 0.760993 -0.481156 -0.475898 0.241659 0.240022 -0.420377 0.040535 -0.00000 -2.41130406e+00 2.91081530e+00 1.24296464e+00 2.97574723e+02 -2.09320145e+01 2.33763196e+02 2.30444387e+00 -5.13882213e-01 1.88775280e+02 -11.3197 -0.0017 -0.0015 0.0009 5.6748 9.6777 22.1551 27.4693 32.3242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8078 27.2831 31.0434 49.1977 61.8600 71.0973 84.2681 86.3668 90.5587 96.8539 98.6538 99.7410 126.4257 134.7453 140.5191 150.2687 169.4739 182.2261 189.3559 193.3634 208.2942 229.5838 246.0815 274.5421 311.9949 356.1738 363.7570 373.8391 388.9921 400.4236 419.6046 452.7493 481.9129 585.4466 593.4435 620.2867 628.9255 686.6112 697.9833 721.9497 755.9746 785.4060 811.0439 828.1360 833.4468 840.1642 863.6873 880.6362 884.0046 885.3134 893.9192 895.0736 906.4912 965.3729 973.4676 987.5635 1022.1579 1041.9444 1044.4609 1055.6191 1070.3548 1083.8157 1087.6040 1105.7476 1122.8489 1142.4147 1149.2401 1182.9278 1193.8490 1213.0407 1270.3408 1294.2266 1303.7251 1336.0640 1404.5919 1411.6567 1422.6369 1435.0147 1460.8685 1464.9712 1471.3570 1494.9444 1495.3549 1504.4014 1513.8971 1518.4154 1538.8780 1562.8053 1647.0188 1716.8049 1882.8715 3057.4145 3062.3370 3128.3665 3139.0247 3214.5718 3216.4832 3287.6261 3294.8504 3297.9878 3304.4232 3314.0543 3319.9841 3323.8509 3330.6454 5.5098 6.1258 4.4337 5.7659 3.8924 6.1669 4.1959 2.8759 3.6320 3.3363 8.8236 2.2469 3.4789 2.8729 8.0678 10.0036 7.1775 13.6476 9.7266 9.9773 12.3948 2.5015 22.0601 4.1142 18.8636 5.6927 7.1754 5.5742 4.9911 5.8502 5.6150 6.7273 3.5121 3.6444 3.5592 5.2891 4.7656 5.7729 14.6207 15.1804 10.7287 3.2603 1.4463 1.5614 3.8299 4.7301 1.2664 2.1874 2.8502 2.7826 1.4642 4.1974 1.2415 1.2708 1.2759 3.1292 1.5263 1.5793 1.4123 2.1153 11.2949 1.2793 1.1665 1.3406 2.5459 1.2294 4.1573 1.9065 1.5603 2.0455 1.7777 1.2794 6.2188 6.0129 8.3012 4.3528 5.3888 2.8394 1.6950 2.5073 1.4473 2.7120 1.2406 1.0524 1.0424 1.0518 3.3415 1.5876 12.8373 8.5049 11.3057 1.0397 1.0433 1.1033 1.1001 1.0997 1.0999 1.0916 1.0958 1.0946 1.1009 1.0950 1.1007 1.1037 1.1031 0.0010 0.0027 0.0025 0.0082 0.0088 0.0184 0.0176 0.0126 0.0175 0.0184 0.0506 0.0132 0.0328 0.0307 0.0939 0.1331 0.1215 0.2670 0.2055 0.2198 0.3168 0.0777 0.7871 0.1827 1.0819 0.4255 0.5594 0.4590 0.4450 0.5527 0.5825 0.8125 0.4806 0.7360 0.7385 1.1990 1.1106 1.6035 4.1967 4.6617 3.6125 1.1849 0.5605 0.6309 1.5674 1.9672 0.5566 0.9995 1.3123 1.2850 0.6894 1.9813 0.6011 0.6978 0.7124 1.7981 0.9396 1.0102 0.9078 1.3888 7.6241 0.8854 0.8129 0.9658 1.8912 0.9454 3.2351 1.5718 1.3103 1.7734 1.6902 1.2626 6.2277 6.3240 9.6492 5.1107 6.4259 3.4450 2.1313 3.1704 1.8461 3.5710 1.6344 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