Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 322.23189999999977 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3961,4.7609,-3.6734;-.1941,5.7727,-3.3483;-.9696,3.7938,-4.8805;-7.2233,6.979,-6.7039;.8108,-.9627,1.0036;2.4965,-.2512,.0746;-1.7169,3.8163,-2.2757;-6.4213,7.8096,-4.7165;1.3456,-.113,.221;-2.874,5.6581,-4.0663;-.9011,2.8883,-1.7063;-3.9498,5.019,-4.7161;-3.0023,7.0061,-3.6791;-5.2855,7.0697,-4.5601;-5.1476,5.718,-4.9582;-4.2008,7.7006,-3.9152;.4816,2.7551,-1.9634;-1.5014,2.0078,-.786;.6393,.8558,-.394;1.2369,1.761,-1.3112;-.7482,1.0073,-.1485;-7.3506,7.7327,-5.7103;-8.543,8.5939,-5.6551;-2.5331,3.8044,-1.6809;-6.5968,8.504,-4.0045;-3.8551,3.9803,-5.0325;-2.1693,7.5147,-3.1938;-5.973,5.2097,-5.4567;-4.29,8.7387,-3.595;.9699,3.4251,-2.6711;-2.5644,2.1021,-.5639;2.3043,1.6907,-1.5201;-1.2493,.3364,.5492;-8.8061,8.7839,-4.6145;-8.3319,9.5393,-6.1549;-9.374,8.0963,-6.1549; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 1 1 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 24 14 22 25 19 12 13 17 18 15 26 16 27 15 16 28 29 20 30 21 31 20 21 32 33 23 34 35 36 1.6044 1.6045 1.7172 1.773 1.2536 1.2729 1.1684 1.3605 1.01 1.3645 1.3627 1.01 1.3475 1.41 1.4084 1.4127 1.4081 1.4078 1.09 1.4052 1.09 1.4159 1.4108 1.09 1.09 1.4086 1.09 1.4053 1.09 1.4204 1.4171 1.09 1.09 1.4719 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 11 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 34 34 35 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 24 24 22 25 25 6 19 19 12 13 13 17 18 18 15 26 26 16 27 27 15 16 16 14 28 28 14 29 29 20 30 30 21 31 31 20 21 21 19 32 32 19 33 33 8 23 23 34 35 36 35 36 36 109.4788 108.7773 110.5035 109.2942 111.0939 107.6387 127.1465 129.5543 103.2992 128.3644 115.894 115.7416 114.33 122.6999 122.9678 120.5831 119.9588 119.4051 125.1033 116.3856 118.5099 120.2271 119.9629 119.81 120.3065 119.9601 119.7335 124.5046 116.7358 118.7245 120.5632 119.4315 120.0053 120.7638 119.4154 119.8208 120.4666 119.9106 119.6229 120.8747 119.663 119.4623 122.163 120.7334 117.1033 121.5459 118.7991 119.655 121.4903 118.8268 119.6829 122.8653 117.6276 119.4796 109.4715 109.4715 109.4714 109.4705 109.471 109.4714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 24 24 22 22 25 25 14 14 25 25 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 26 26 10 10 27 27 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 9 9 21 21 9 9 20 20 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 11 24 11 24 11 24 12 13 12 13 12 13 17 18 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 26 15 26 16 27 16 27 20 30 20 30 21 31 21 31 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 34 35 36 34 35 36 -66.7192 113.2798 52.7651 -127.236 173.5248 -6.4762 163.3732 -19.2888 41.649 -141.013 -77.9728 99.3651 16.1559 -164.2558 -163.8433 15.7451 -32.6483 149.5405 147.3518 -30.4594 -4.6249 177.3314 175.3751 -2.6687 -177.1357 2.6451 2.28 -177.9391 176.4774 -3.5242 -0.8752 179.1232 -176.1681 3.8322 1.2013 -178.7984 179.629 -0.3703 0.0486 -179.9507 179.5982 -0.402 -0.7851 179.2148 0.324 -179.6749 -179.6744 0.3267 -0.9812 179.0193 179.0184 -0.9811 -177.8594 2.1395 -0.0885 179.9104 178.359 -1.6416 0.4158 -179.5847 0.7832 -179.2172 -179.2175 0.7821 0.7153 -179.2854 -179.2845 0.7147 178.9417 -1.0579 -0.8466 179.1537 -179.6876 0.3132 0.104 -179.8952 151.1149 -88.8857 31.1149 -30.7397 89.2598 -150.7397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 36 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00060 0.00228 0.00253 0.00401 0.00700 0.00943 0.00990 0.01453 0.01865 0.01882 0.01932 0.01941 0.01950 0.01966 0.01977 0.01989 0.01994 0.02003 0.02010 0.02018 0.02048 0.02073 0.02129 0.02223 0.02281 0.02567 0.04166 0.07437 0.07661 0.11443 0.11985 0.12680 0.13452 0.14756 0.15273 0.15795 0.15940 0.15974 0.15986 0.16007 0.16014 0.16023 0.16045 0.16058 0.16103 0.16511 0.18235 0.19215 0.21636 0.22012 0.22070 0.22596 0.22955 0.23325 0.23933 0.24588 0.24758 0.24978 0.25003 0.25195 0.25669 0.27062 0.27948 0.32074 0.33231 0.34581 0.34768 0.34793 0.34807 0.34813 0.34820 0.34823 0.34837 0.34863 0.34927 0.35200 0.35536 0.36856 0.39107 0.40219 0.40497 0.40898 0.42399 0.43111 0.43638 0.43853 0.44218 0.44569 0.45026 0.45971 0.46359 0.46556 0.47686 0.51078 0.51632 0.52254 0.59513 0.60444 0.73995 0.81512 1.02762 -4.80685078e-12 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 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 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 2.77956 2.77687 3.24480 3.35279 2.31638 2.33548 2.33529 2.66182 1.92220 2.64216 2.61307 1.91166 2.74834 2.64246 2.64203 2.66056 2.66078 2.62528 2.04913 2.62109 2.04779 2.66292 2.66151 2.03974 2.05161 2.62140 2.04431 2.61852 2.05091 2.63842 2.63924 2.04521 2.04502 2.86497 2.06573 2.07013 2.05936 2.06742 1.93089 1.90841 1.85999 1.92787 1.74070 2.14470 1.91494 1.98733 2.25442 2.00824 2.02039 2.15353 2.06459 2.06506 2.08561 2.08547 2.11184 2.13252 2.06086 2.08863 2.09317 2.10066 2.08935 2.07843 2.10057 2.10418 2.15192 2.04506 2.08619 2.08987 2.10743 2.08588 2.10684 2.08573 2.09060 2.09190 2.09704 2.09421 2.10264 2.09215 2.08840 2.08338 2.08227 2.11754 2.08763 2.10612 2.08938 2.07792 2.11116 2.09404 2.15517 2.14023 1.98755 1.96072 1.91123 1.89781 1.88438 1.91339 1.89534 -1.15130 1.25777 1.11817 -2.75595 3.12357 -0.75054 2.92891 -0.18845 0.62400 -2.49336 -1.32886 1.83697 -0.67436 2.51967 -3.05668 0.13735 -0.00703 3.13128 -3.12990 0.00841 0.02532 -3.09321 -3.13511 0.02955 -3.13117 0.00819 0.01042 -3.13341 -3.12631 0.01028 -0.00932 3.12726 3.12475 -0.01221 0.00776 -3.12920 -3.09856 0.03394 -0.01021 3.12228 3.08708 -0.05352 -0.00343 3.13915 0.00480 -3.14145 -3.13182 0.00511 -0.00178 -3.13929 3.13516 -0.00234 3.13929 0.00230 0.00105 -3.13593 -3.14101 -0.00352 -0.00257 3.13492 0.01389 -3.13946 -3.11862 0.01121 0.01305 -3.14089 -3.12953 -0.00028 3.13516 0.00522 -0.00416 -3.13410 3.13449 0.00512 -0.00938 -3.13875 2.47076 -1.71875 0.34970 -0.69368 1.39999 -2.81474 0.00000 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0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.77956 2.77687 3.24480 3.35279 2.31638 2.33548 2.33529 2.66182 1.92220 2.64216 2.61307 1.91166 2.74834 2.64246 2.64203 2.66056 2.66078 2.62528 2.04913 2.62109 2.04779 2.66292 2.66151 2.03974 2.05161 2.62140 2.04431 2.61852 2.05091 2.63842 2.63924 2.04521 2.04502 2.86497 2.06573 2.07013 2.05936 2.06742 1.93089 1.90841 1.85999 1.92787 1.74070 2.14470 1.91494 1.98733 2.25442 2.00824 2.02039 2.15353 2.06459 2.06506 2.08561 2.08547 2.11184 2.13252 2.06086 2.08863 2.09317 2.10066 2.08935 2.07843 2.10057 2.10418 2.15192 2.04506 2.08619 2.08987 2.10743 2.08588 2.10684 2.08573 2.09060 2.09190 2.09704 2.09421 2.10264 2.09215 2.08840 2.08338 2.08227 2.11754 2.08763 2.10612 2.08938 2.07792 2.11116 2.09404 2.15517 2.14023 1.98754 1.96072 1.91123 1.89781 1.88438 1.91339 1.89534 -1.15130 1.25777 1.11816 -2.75595 3.12356 -0.75055 2.92892 -0.18844 0.62400 -2.49336 -1.32885 1.83698 -0.67435 2.51968 -3.05667 0.13736 -0.00702 3.13129 -3.12989 0.00842 0.02531 -3.09321 -3.13511 0.02955 -3.13116 0.00820 0.01043 -3.13340 -3.12631 0.01028 -0.00932 3.12726 3.12475 -0.01221 0.00776 -3.12920 -3.09856 0.03394 -0.01021 3.12228 3.08708 -0.05352 -0.00343 3.13915 0.00480 -3.14145 -3.13182 0.00511 -0.00178 -3.13929 3.13517 -0.00234 3.13929 0.00230 0.00105 -3.13594 -3.14101 -0.00352 -0.00257 3.13492 0.01389 -3.13946 -3.11862 0.01121 0.01305 -3.14089 -3.12953 -0.00028 3.13516 0.00522 -0.00416 -3.13410 3.13449 0.00512 -0.00938 -3.13875 2.47075 -1.71876 0.34969 -0.69369 1.39998 -2.81475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000042 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.585566e-12 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 1 1 1 1 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 24 14 22 25 19 12 13 17 18 15 26 16 27 15 16 28 29 20 30 21 31 20 21 32 33 23 34 35 36 1.4709 1.4695 1.7171 1.7742 1.2258 1.2359 1.2358 1.4086 1.0172 1.3982 1.3828 1.0116 1.4544 1.3983 1.3981 1.4079 1.408 1.3892 1.0844 1.387 1.0836 1.4092 1.4084 1.0794 1.0857 1.3872 1.0818 1.3857 1.0853 1.3962 1.3966 1.0823 1.0822 1.5161 1.0931 1.0955 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 11 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 34 34 35 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 24 24 22 25 25 6 19 19 12 13 13 17 18 18 15 26 26 16 27 27 15 16 16 14 28 28 14 29 29 20 30 30 21 31 31 20 21 21 19 32 32 19 33 33 8 23 23 34 35 36 35 36 36 118.4546 110.6319 109.3437 106.5698 110.4589 99.7346 122.882 109.7178 113.8658 129.1687 115.0639 115.7596 123.3882 118.2924 118.3194 119.4969 119.4889 120.9994 122.1843 118.0785 119.6695 119.9298 120.3588 119.7108 119.0851 120.3539 120.5605 123.2961 117.1735 119.5301 119.7406 120.7469 119.512 120.7131 119.5037 119.7828 119.8568 120.1516 119.9895 120.4721 119.8711 119.6567 119.3686 119.3054 121.3259 119.6123 120.6717 119.7126 119.056 120.9607 119.9795 123.4821 122.6262 113.8779 112.3407 109.5053 108.7362 107.9668 109.6294 108.5949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 24 24 22 22 25 25 14 14 25 25 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 26 26 10 10 27 27 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 9 9 21 21 9 9 20 20 4 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 11 24 11 24 11 24 12 13 12 13 12 13 17 18 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 26 15 26 16 27 16 27 20 30 20 30 21 31 21 31 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 34 35 36 34 35 -65.9646 72.0651 64.0662 -157.9041 178.9672 -43.0031 167.814 -10.7975 35.7523 -142.8592 -76.138 105.2504 -38.638 144.3666 -175.1349 7.8698 -0.4027 179.4092 -179.3298 0.4821 1.4505 -177.2277 -179.6286 1.6932 -179.4027 0.4694 0.5968 -179.531 -179.1243 0.589 -0.5343 179.179 179.0348 -0.6997 0.4446 -179.2898 -177.5341 1.9448 -0.5852 178.8937 176.8768 -3.0666 -0.1966 179.8599 0.2751 -179.992 -179.4401 0.2928 -0.1022 -179.8679 179.6317 -0.134 179.868 0.1319 0.0604 -179.6758 -179.9668 -0.2018 -0.1475 179.6175 0.7961 -179.8781 -178.6837 0.6422 0.7478 -179.9599 -179.3086 -0.0163 179.6313 0.2989 -0.2382 -179.5706 179.5929 0.2935 -0.5375 -179.8369 141.564 -98.4774 20.0361 -39.7451 80.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3961,4.7609,-3.6734;-.1941,5.7727,-3.3483;-.9696,3.7938,-4.8805;-7.2233,6.979,-6.7039;.8108,-.9627,1.0036;2.4965,-.2512,.0746;-1.7169,3.8163,-2.2757;-6.4213,7.8096,-4.7165;1.3456,-.113,.221;-2.874,5.6581,-4.0663;-.9011,2.8883,-1.7063;-3.9498,5.019,-4.7161;-3.0023,7.0061,-3.6791;-5.2855,7.0697,-4.5601;-5.1476,5.718,-4.9582;-4.2008,7.7006,-3.9152;.4816,2.7551,-1.9634;-1.5014,2.0078,-.786;.6393,.8558,-.394;1.2369,1.761,-1.3112;-.7482,1.0073,-.1485;-7.3506,7.7327,-5.7103;-8.543,8.5939,-5.6551;-2.5331,3.8044,-1.6809;-6.5968,8.504,-4.0045;-3.8551,3.9803,-5.0325;-2.1693,7.5147,-3.1938;-5.973,5.2097,-5.4567;-4.29,8.7387,-3.595;.9699,3.4251,-2.6711;-2.5644,2.1021,-.5639;2.3043,1.6907,-1.5201;-1.2493,.3364,.5492;-8.8061,8.7839,-4.6145;-8.3319,9.5393,-6.1549;-9.374,8.0963,-6.1549; 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-0.133370 -0.113359 -0.133386 0.260210 -0.104535 -0.095959 0.572315 -0.406483 0.321015 0.302240 0.143638 0.146069 0.142237 0.132823 0.148466 0.135874 0.145693 0.146683 0.145356 0.164420 0.148219 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3482 9.8901 0.3985 15.0584 -94.7589 -48.9659 -158.1609 -82.1151 13.8904 -14.3965 5.8697 51.6627 -57.5324 -82.1151 13.8904 -14.3965 665.0174 -853.6487 1391.8337 -488.4689 -54.7434 303.8600 349.6404 -598.2727 101.0021 261.5765 -9940.2564 -12810.7705 -12223.9056 3508.5966 -4259.5237 -405.6819 3631.2009 -5722.0546 7810.7071 -265.6209 -3959.4409 -4474.6302 561.3784 1388.8297 1719.2813 0 -1479.7854261 6.285E-9 1.056E-6 4.3639633,38.4099478,-42.7739111,-61.0505341,10.3271904,-10.7034731 C01 [X(C14H13N3O5S1)] -4.4647233 3.8910676 0.1567801 -0.000000023 -0.000001070 -0.000000268 0.000000683 -0.000000339 -0.000001944 -0.000000512 -0.000002080 -0.000000778 -0.000000643 -0.000001104 0.000000072 -0.000000365 0.000001736 0.000002570 -0.000000664 0.000000171 0.000002122 0.000000105 0.000000480 -0.000000245 0.000000130 -0.000000162 -0.000001118 -0.000000679 0.000000869 0.000002280 -0.000000307 -0.000000542 -0.000001288 -0.000000118 0.000000176 0.000000696 -0.000000070 -0.000001119 0.000000037 0.000000753 0.000000059 -0.000001560 0.000000315 -0.000000415 -0.000001154 -0.000000460 -0.000000683 -0.000000154 0.000000940 0.000000172 -0.000001713 -0.000000759 -0.000000440 0.000000766 0.000000073 0.000001339 0.000001352 -0.000000456 0.000000888 0.000001528 -0.000000692 -0.000000730 0.000001294 -0.000000037 0.000001803 0.000001685 0.000000266 -0.000000362 0.000000090 0.000000247 -0.000000053 -0.000000835 0.000000308 0.000000960 0.000000379 0.000001000 0.000000377 -0.000001820 -0.000000943 -0.000001483 0.000000419 0.000001277 0.000000334 -0.000002305 -0.000000730 -0.000001275 0.000000374 0.000001343 0.000000591 -0.000002371 -0.000000818 -0.000001377 0.000000313 0.000000463 0.000002136 0.000001230 -0.000001047 -0.000000990 0.000001123 0.000000232 0.000002437 0.000002091 0.000000833 0.000000660 -0.000001082 0.000000344 -0.000000735 -0.000001608 0.000000009 -0.000000230 -0.000000179 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2703,5.0583,-3.3582;-.4679,5.9945,-2.5563;-.6519,4.4398,-4.5391;-7.3465,6.3632,-6.4154;.9994,-.5862,1.1792;2.3407,-.589,-.5343;-1.8552,3.7727,-2.3818;-6.3914,7.7226,-4.8265;1.344,-.1734,.0665;-2.8084,5.8273,-3.7948;-1.0077,2.8195,-1.7843;-3.6241,5.2343,-4.7635;-3.1727,7.0321,-3.1862;-5.2053,7.0502,-4.5171;-4.8217,5.8383,-5.1254;-4.3675,7.6363,-3.5485;.1237,2.3034,-2.4446;-1.3533,2.332,-.5094;.5347,.8547,-.5684;.8964,1.3284,-1.831;-.5907,1.3464,.0966;-7.377,7.382,-5.7346;-8.4936,8.4022,-5.8398;-2.5878,4.116,-1.7652;-6.5377,8.5875,-4.3226;-3.3251,4.3065,-5.2385;-2.5271,7.4883,-2.445;-5.4615,5.3921,-5.8715;-4.656,8.5731,-3.0818;.3862,2.6595,-3.4318;-2.2234,2.7291,.0035;1.7699,.9239,-2.3257;-.8496,.9656,1.0759;-8.7716,8.8157,-4.8668;-8.1726,9.2311,-6.48;-9.361,7.926,-6.2965; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2703,5.0583,-3.3582;-.4679,5.9945,-2.5563;-.6519,4.4398,-4.5391;-7.3465,6.3632,-6.4154;.9994,-.5862,1.1792;2.3407,-.589,-.5343;-1.8552,3.7727,-2.3818;-6.3914,7.7226,-4.8265;1.344,-.1734,.0665;-2.8084,5.8273,-3.7948;-1.0077,2.8195,-1.7843;-3.6241,5.2343,-4.7635;-3.1727,7.0321,-3.1862;-5.2053,7.0502,-4.5171;-4.8217,5.8383,-5.1254;-4.3675,7.6363,-3.5485;.1237,2.3034,-2.4446;-1.3533,2.332,-.5094;.5347,.8547,-.5684;.8964,1.3284,-1.831;-.5907,1.3464,.0966;-7.377,7.382,-5.7346;-8.4936,8.4022,-5.8398;-2.5878,4.116,-1.7652;-6.5377,8.5875,-4.3226;-3.3251,4.3065,-5.2385;-2.5271,7.4883,-2.445;-5.4615,5.3921,-5.8715;-4.656,8.5731,-3.0818;.3862,2.6595,-3.4318;-2.2234,2.7291,.0035;1.7699,.9239,-2.3257;-.8496,.9656,1.0759;-8.7716,8.8157,-4.8668;-8.1726,9.2311,-6.48;-9.361,7.926,-6.2965; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 24 14 22 25 19 12 13 17 18 15 26 16 27 15 16 28 29 20 30 21 31 20 21 32 33 23 34 35 36 1.4709 1.4695 1.7171 1.7742 1.2258 1.2359 1.2358 1.4086 1.0172 1.3982 1.3828 1.0116 1.4544 1.3983 1.3981 1.4079 1.408 1.3892 1.0844 1.387 1.0836 1.4092 1.4084 1.0794 1.0857 1.3872 1.0818 1.3857 1.0853 1.3962 1.3966 1.0823 1.0822 1.5161 1.0931 1.0955 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 7 1 1 11 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 34 34 35 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 24 24 22 25 25 6 19 19 12 13 13 17 18 18 15 26 26 16 27 27 15 16 16 14 28 28 14 29 29 20 30 30 21 31 31 20 21 21 19 32 32 19 33 33 8 23 23 34 35 36 35 36 36 118.4546 110.6319 109.3437 106.5698 110.4589 99.7346 122.882 109.7178 113.8658 129.1687 115.0639 115.7596 123.3882 118.2924 118.3194 119.4969 119.4889 120.9994 122.1843 118.0785 119.6695 119.9298 120.3588 119.7108 119.0851 120.3539 120.5605 123.2961 117.1735 119.5301 119.7406 120.7469 119.512 120.7131 119.5037 119.7828 119.8568 120.1516 119.9895 120.4721 119.8711 119.6567 119.3686 119.3054 121.3259 119.6123 120.6717 119.7126 119.056 120.9607 119.9795 123.4821 122.6262 113.8779 112.3407 109.5053 108.7362 107.9668 109.6294 108.5949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 24 24 22 22 25 25 14 14 25 25 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 26 26 10 10 27 27 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 9 9 21 21 9 9 20 20 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 11 24 11 24 11 24 12 13 12 13 12 13 17 18 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 26 15 26 16 27 16 27 20 30 20 30 21 31 21 31 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 34 35 36 34 35 36 -65.9646 72.0651 64.0662 -157.9041 178.9672 -43.0031 167.814 -10.7975 35.7523 -142.8592 -76.138 105.2504 -38.638 144.3666 -175.1349 7.8698 -0.4027 179.4092 -179.3298 0.4821 1.4505 -177.2277 -179.6286 1.6932 -179.4027 0.4694 0.5968 -179.531 -179.1243 0.589 -0.5343 179.179 179.0348 -0.6997 0.4446 -179.2898 -177.5341 1.9448 -0.5852 178.8937 176.8768 -3.0666 -0.1966 179.8599 0.2751 -179.992 -179.4401 0.2928 -0.1022 -179.8679 179.6317 -0.134 179.868 0.1319 0.0604 -179.6758 -179.9668 -0.2018 -0.1475 179.6175 0.7961 -179.8781 -178.6837 0.6422 0.7478 -179.9599 -179.3086 -0.0163 179.6313 0.2989 -0.2382 -179.5706 179.5929 0.2935 -0.5375 -179.8369 141.564 -98.4774 20.0361 -39.7451 80.2136 -161.2729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00053 0.00186 0.00236 0.00366 0.00393 0.00793 0.00905 0.01153 0.01204 0.01612 0.01658 0.01732 0.01812 0.01845 0.01994 0.02005 0.02180 0.02238 0.02331 0.02346 0.02683 0.02765 0.02778 0.02808 0.02871 0.02879 0.03886 0.05475 0.05721 0.10246 0.10853 0.11021 0.11168 0.11346 0.11402 0.11823 0.11918 0.11972 0.12303 0.12324 0.12630 0.12864 0.13153 0.13619 0.14110 0.14662 0.15280 0.16470 0.17002 0.17195 0.17784 0.18494 0.18967 0.19276 0.20006 0.20425 0.22116 0.22283 0.22700 0.23032 0.23330 0.24970 0.26514 0.27749 0.28601 0.31260 0.32440 0.33954 0.34528 0.34933 0.35309 0.35600 0.35640 0.36202 0.36353 0.36589 0.36886 0.37005 0.37061 0.37898 0.38256 0.39521 0.41457 0.41967 0.42686 0.43254 0.44961 0.46062 0.46543 0.46646 0.46957 0.47089 0.48098 0.51109 0.52372 0.56694 0.57528 0.57914 0.58121 0.75449 0.81323 Angle between quadratic step and forces= 75.14 degrees. 1 2 0.00001849 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.77956 2.77687 3.24480 3.35279 2.31638 2.33548 2.33529 2.66182 1.92220 2.64216 2.61307 1.91166 2.74834 2.64246 2.64203 2.66056 2.66078 2.62528 2.04913 2.62109 2.04779 2.66292 2.66151 2.03974 2.05161 2.62140 2.04431 2.61852 2.05091 2.63842 2.63924 2.04521 2.04502 2.86497 2.06573 2.07013 2.05936 2.06742 1.93089 1.90841 1.85999 1.92787 1.74070 2.14470 1.91494 1.98733 2.25442 2.00824 2.02039 2.15353 2.06459 2.06506 2.08561 2.08547 2.11184 2.13252 2.06086 2.08863 2.09317 2.10066 2.08935 2.07843 2.10057 2.10418 2.15192 2.04506 2.08619 2.08987 2.10743 2.08588 2.10684 2.08573 2.09060 2.09190 2.09704 2.09421 2.10264 2.09215 2.08840 2.08338 2.08227 2.11754 2.08763 2.10612 2.08938 2.07792 2.11116 2.09404 2.15517 2.14023 1.98755 1.96072 1.91123 1.89781 1.88438 1.91339 1.89534 -1.15130 1.25777 1.11817 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1.095467 8.920981 2.782370 7.020805 7.154763 4.739108 4.934374 11.212969 10.940981 13.605970 13.380527 1.770246 0.000000 9.072813 9.839028 9.544108 2.552397 15.351884 15.576881 9.429218 3.319679 14.855469 7.321092 10.780259 6.519705 6.983369 4.604691 5.131737 5.707023 11.679430 11.353664 13.443879 12.987794 12.691686 2.132482 1.089768 8.995777 3.507744 7.117014 7.856641 4.669863 5.734986 11.443287 10.846288 13.736557 13.237973 1.784074 1.774539 0.000000 0.7640046 0.0747293 0.0728439 1 -1479.78542607 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 3.00D+02 8.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 6.30D+01 2.06D+00. 108 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 4.61D-01 7.49D-02. 108 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 2.29D-03 5.80D-03. 108 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.24D-06 2.34D-04. 98 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.91D-09 8.43D-06. 29 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.29D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.64D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 670 with 111 vectors. Isotropic polarizability for W= 0.000000 283.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.86925 2.87221 2.88357 2.89422 2.90683 2.96088 3.02603 3.03561 3.04435 3.05764 3.07758 3.12424 3.17873 3.18773 3.20161 3.24334 3.24627 3.27570 3.30497 3.34530 3.35282 3.41058 3.41418 3.43926 3.50368 3.51768 3.57811 3.71914 3.78930 3.80023 3.88247 3.92392 3.95196 3.97562 4.04457 4.07502 4.09789 4.11312 4.12954 4.13890 4.14299 4.18597 4.21560 4.25735 4.28353 4.41433 4.41841 4.43336 4.43948 4.58089 4.80327 4.80841 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 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.219709 -0.529094 -0.565096 -0.521874 -0.431804 -0.431879 -0.716656 -0.610823 0.377789 -0.225948 0.295607 -0.083410 -0.075141 0.325968 -0.095511 -0.133371 -0.113359 -0.133386 0.260209 -0.104534 -0.095960 0.572314 -0.406483 0.321015 0.302241 0.143638 0.146069 0.142237 0.132823 0.148466 0.135874 0.145692 0.146683 0.145356 0.164420 0.148219 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O N N N C C C C C C C C C C C C C C 1.219709 -0.529094 -0.565096 -0.521874 -0.431804 -0.431879 -0.395641 -0.308582 0.377789 -0.225948 0.295607 0.060228 0.070928 0.325968 0.046726 -0.000548 0.035107 0.002488 0.260209 0.041158 0.050723 0.572314 0.051512 0.00000 317.114 -119.536 284.392 58.058 -45.107 249.099 363.229 -110.532 328.957 36.459 -20.874 319.374 -5.9222 -0.0006 0.0019 0.0020 1.5911 4.6549 9.6757 18.0273 21.8275 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 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