Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 23 23 (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 232.10939999999988 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;6;7;8;9;1;2;3;4;5;18;19;20;21;22;23/rA:23nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1954,-.5341,0;4.6583,-2.2743,.0007;3.6417,2.2009,-.0003;-5.6715,-.1748,.0007;-4.384,-1.9581,-.0009;2.3186,.2604,0;4.5207,.0464,-.0001;1.1101,.8415,.0003;-4.5196,-.6995,.0001;2.5006,-1.1629,-.0002;4.016,-1.2334,-.0004;3.5079,.985,-.0002;-1.2587,.431,.0002;.1288,-.0022,.0004;-1.7922,1.677,.0002;-3.3876,.1176,-.0003;-3.1936,1.4794,-.0002;2.1213,-1.6179,-.919;2.1216,-1.618,.9187;5.5088,.272,0;.2205,-1.1011,.0006;-1.2643,2.6199,.0005;-3.9616,2.2402,-.0003; g16 Output=mol.log NProcShared=64 Mem=64Gb 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 15 15 16 17 13 16 11 12 9 9 8 10 12 11 12 20 14 16 11 18 19 14 15 21 17 22 17 23 1.3449 1.3587 1.2231 1.2232 1.2658 1.2659 1.341 1.4349 1.3927 1.3757 1.3808 1.0135 1.2941 1.3961 1.517 1.0932 1.0932 1.4536 1.3554 1.1027 1.4153 1.0806 1.3755 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 18 2 2 7 3 3 6 1 1 14 8 8 13 13 13 17 1 1 9 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 10 12 12 12 20 20 14 5 16 16 11 18 19 18 19 19 7 10 10 6 7 7 14 15 15 13 21 21 17 22 22 9 17 17 16 23 23 105.4818 122.9673 122.9672 114.0656 111.3002 124.3834 124.3164 113.6315 120.6389 119.6878 119.6732 99.9506 111.6513 111.6441 109.095 109.0911 114.3871 126.8006 124.3408 108.8586 127.6322 126.5428 105.825 116.8052 112.6764 130.5184 121.9726 125.9181 112.1093 105.1533 127.5777 127.269 115.5149 110.5549 133.9302 106.1336 127.2439 126.6224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 20 20 11 11 20 20 6 6 4 4 5 5 6 6 18 18 19 19 1 1 15 15 1 1 14 14 13 13 22 22 1 1 9 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 13 13 16 16 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 16 16 16 16 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 14 15 9 17 14 14 11 18 19 11 18 19 3 7 3 7 2 10 2 10 3 6 3 6 13 21 1 17 1 17 2 7 2 7 2 7 8 21 8 21 17 22 17 22 16 23 16 23 15 23 15 23 -179.9938 0.0072 -179.9704 -0.0039 0.0004 179.9977 -179.9962 64.7274 -64.7269 0.0063 -115.2701 115.2756 -0.0095 179.9834 179.988 -0.0191 -179.9356 -0.0216 0.0754 179.9894 -179.9822 0.0248 0.0068 -179.9863 -179.9759 0.0217 179.9562 -0.0003 -0.0833 179.9602 179.9257 0.009 -62.8719 117.2114 62.7327 -117.184 179.9843 -0.0136 -0.0169 179.9852 -0.0075 179.9892 179.9936 -0.0097 0.0047 179.9987 -179.992 0.002 -0.0006 -179.9946 179.9575 -0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 23 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01001 0.01380 0.01495 0.01743 0.01771 0.01968 0.01977 0.02025 0.02074 0.02083 0.02101 0.02220 0.02284 0.02492 0.02897 0.03419 0.04625 0.05675 0.06550 0.08336 0.10295 0.11638 0.12198 0.15369 0.15692 0.16011 0.16922 0.22084 0.22506 0.23644 0.23779 0.24673 0.24882 0.24999 0.25076 0.26114 0.27286 0.28533 0.30878 0.32615 0.34000 0.34462 0.34715 0.35778 0.35904 0.36172 0.37968 0.39876 0.42186 0.44220 0.45462 0.45512 0.46048 0.48172 0.48393 0.51938 0.52908 0.57730 0.73209 0.75887 0.77636 0.92109 0.93922 -6.55440677e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.57858 2.55991 2.29127 2.28816 2.34332 2.33737 2.53608 2.76339 2.64101 2.60552 2.64296 1.91165 2.43939 2.66977 2.88763 2.06940 2.06940 2.72658 2.61317 2.05952 2.66782 2.03921 2.59511 2.03847 1.85115 2.23788 2.08304 1.96226 1.99113 2.16561 2.12644 2.07388 2.17931 2.03550 2.06838 1.78591 1.95720 1.95720 1.92766 1.92766 1.90592 2.21699 2.21701 1.84918 2.23118 2.21570 1.83630 2.02028 1.92272 2.34018 2.06943 2.17574 2.03802 1.86073 2.19578 2.22667 2.04840 1.95002 2.28477 1.84016 2.23996 2.20307 -3.14159 0.00000 3.14159 -0.00000 0.00001 3.14159 3.14159 1.07589 -1.07591 0.00001 -2.06568 2.06570 0.00002 -3.14159 -3.14159 -0.00001 3.14158 -0.00000 -0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -1.05508 2.08650 1.05509 -2.08651 3.14159 -0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.57858 2.55991 2.29127 2.28816 2.34332 2.33737 2.53607 2.76339 2.64101 2.60551 2.64296 1.91165 2.43939 2.66977 2.88762 2.06940 2.06940 2.72658 2.61317 2.05952 2.66783 2.03921 2.59511 2.03847 1.85115 2.23788 2.08304 1.96226 1.99113 2.16562 2.12644 2.07388 2.17931 2.03550 2.06838 1.78592 1.95721 1.95721 1.92766 1.92766 1.90592 2.21700 2.21701 1.84918 2.23118 2.21570 1.83630 2.02029 1.92272 2.34018 2.06943 2.17574 2.03802 1.86073 2.19578 2.22668 2.04840 1.95002 2.28477 1.84016 2.23996 2.20307 -3.14159 0.00000 3.14159 -0.00000 0.00001 3.14159 3.14158 1.07589 -1.07591 0.00000 -2.06569 2.06570 0.00001 -3.14159 3.14159 -0.00000 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -1.05508 2.08651 1.05508 -2.08651 -3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000029 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.343183e-11 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 15 15 16 17 13 16 11 12 9 9 8 10 12 11 12 20 14 16 11 18 19 14 15 21 17 22 17 23 1.3645 1.3546 1.2125 1.2108 1.24 1.2369 1.342 1.4623 1.3976 1.3788 1.3986 1.0116 1.2909 1.4128 1.5281 1.0951 1.0951 1.4428 1.3828 1.0899 1.4118 1.0791 1.3733 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 18 2 2 7 3 3 6 1 1 14 8 8 13 13 13 17 1 1 9 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 10 12 12 12 20 20 14 5 16 16 11 18 19 18 19 19 7 10 10 6 7 7 14 15 15 13 21 21 17 22 22 9 17 17 16 23 23 106.0632 128.2213 119.3495 112.4292 114.0831 124.0806 121.8363 118.8246 124.8654 116.6254 118.5092 102.3253 112.1395 112.1396 110.4468 110.4467 109.2011 127.0244 127.0256 105.95 127.8373 126.9504 105.2123 115.7537 110.1637 134.0826 118.5695 124.6607 116.7698 106.6121 125.8089 127.579 117.3647 111.7278 130.9074 105.4331 128.3401 126.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 20 20 11 11 20 20 6 6 4 4 5 5 6 6 18 18 19 19 1 1 15 15 1 1 14 14 13 13 22 22 1 1 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 13 13 16 16 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 16 16 16 16 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 14 15 9 17 14 14 11 18 19 11 18 19 3 7 3 7 2 10 2 10 3 6 3 6 13 21 1 17 1 17 2 7 2 7 2 7 8 21 8 21 17 22 17 22 16 23 16 23 15 23 15 -180.0 0.0 179.9999 -0.0001 0.0005 179.9997 179.9996 61.6442 -61.645 0.0005 -118.355 118.3558 0.0009 -179.9998 180.0001 -0.0005 -180.0004 -0.0001 -0.0003 -179.9999 -180.0003 0.0004 -0.0004 -179.9998 180.0003 0.0 -180.0001 0.0 -0.0001 180.0 180.0001 -0.0002 -60.4518 119.5479 60.452 -119.5483 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6.212201 2.979067 4.640539 5.486421 6.603689 4.863970 2.196090 3.022281 1.079102 3.267797 2.239562 5.713402 5.713412 6.969206 4.061719 0.000000 3.292762 9.986333 7.318521 2.804730 4.144509 6.610356 8.726814 5.270373 2.942553 7.551988 8.883034 7.449143 3.293304 4.707209 2.246334 2.190983 1.078710 7.576719 7.576731 9.562727 5.424785 2.739017 0.000000 1.4560936 0.1664886 0.1495477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.003068600 -0.004459991 -0.000012758 -0.002940253 0.012745256 -0.000092888 -0.004275677 -0.014910439 0.000005409 0.031711255 0.002067977 0.000016394 0.008271187 0.030510720 0.000058060 -0.006217907 0.007415655 -0.000000161 -0.002671203 -0.010626406 -0.000062205 -0.008318355 -0.003011833 -0.000027474 -0.042014457 -0.030424086 -0.000118088 0.024361732 0.004466701 -0.000026053 0.019021790 -0.033293676 0.000208344 -0.002005033 0.033236996 0.000007582 0.039901684 -0.005008941 0.000027725 -0.019884041 -0.010028324 0.000005497 -0.022488991 0.016604850 -0.000017899 0.003269601 -0.000802230 0.000047081 -0.006912609 0.007324021 0.000019631 -0.003120069 -0.004714847 0.003061334 -0.003092193 -0.004723488 -0.003077750 -0.002539074 0.001012507 -0.000001958 0.003216198 0.010543606 -0.000012341 0.000192821 -0.001973801 -0.000008718 -0.000397808 -0.001950227 0.000001237 0.042014457 0.013106322 4 -903.487034443 PT12188.900S 2021-11-12T02:52:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N N C C C C C C C C H H H H H H -0.456696 -0.516462 -0.526896 -0.440390 -0.433797 -0.338335 -0.570975 -0.288756 0.264797 -0.116869 0.593222 0.818023 0.351435 0.089101 -0.118749 0.559983 -0.079670 0.203276 0.203290 0.322609 0.155764 0.159429 0.166667 -0.00000 -14.58472 -14.43463 -14.40673 -14.40197 -10.35035 -10.33147 -10.30545 -10.28684 -10.25946 -10.25764 -10.23338 -10.22011 -1.23249 -1.15612 -1.10446 -1.06802 -1.05553 -1.04010 -0.97579 -0.88289 -0.84898 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1.11543 1.16165 1.18093 1.19375 1.20974 1.22050 1.24539 1.27455 1.28815 1.29140 1.30155 1.30243 1.31586 1.31921 1.32938 1.35405 1.37907 1.39208 1.41405 1.43175 1.44990 1.46450 1.48462 1.53619 1.55427 1.58100 1.62917 1.63868 1.67017 1.68487 1.70710 1.71208 1.73932 1.74663 1.74961 1.77488 1.78253 1.79084 1.79559 1.80938 1.81457 1.82383 1.82874 1.83549 1.83608 1.87076 1.88505 1.89831 1.90275 1.92621 1.92758 1.94657 1.96662 2.00171 2.01814 2.03111 2.06166 2.06315 2.07352 2.07889 2.11061 2.11212 2.12210 2.14159 2.14745 2.17235 2.18920 2.22138 2.23390 2.26959 2.30450 2.30475 2.34146 2.36807 2.36818 2.39651 2.40256 2.40494 2.41381 2.43453 2.44180 2.47873 2.49257 2.50425 2.52571 2.55092 2.58052 2.58652 2.60089 2.62316 2.64853 2.67255 2.67709 2.68325 2.71339 2.71539 2.72889 2.73712 2.79096 2.81001 2.81122 2.84569 2.86703 2.87065 2.87369 2.91075 2.94376 2.95524 2.99532 3.03794 3.06509 3.07819 3.12178 3.18856 3.27445 3.28073 3.30604 3.35930 3.40849 3.49850 3.54761 3.67001 3.71187 3.82722 3.82973 3.97606 4.01374 4.05309 4.06747 4.11913 4.15798 4.25240 4.31860 4.40960 4.47820 4.63957 4.65878 4.74078 4.80878 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 O O O O O N N N N C C C C C C C C H H H H H H -0.467222 -0.504407 -0.513894 -0.437880 -0.434110 -0.347150 -0.583228 -0.269673 0.325624 -0.111905 0.602445 0.816580 0.345864 0.077029 -0.131818 0.535527 -0.079514 0.197086 0.197086 0.315924 0.151685 0.151981 0.163970 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7482 0.8493 0.0000 4.8235 -130.4587 -104.4096 -91.0808 -11.8297 -0.0002 -0.0003 -21.8090 4.2401 17.5689 -11.8297 -0.0002 -0.0003 226.5268 8.0138 -0.0059 -50.9997 109.0942 -0.0001 2.1011 -6.3768 -0.0018 -0.0011 -8218.9739 -936.2996 -84.4039 264.9307 -0.0037 8.4254 -0.0074 -0.0052 -0.0065 -1606.1388 -1126.6854 -158.4560 -0.0065 -0.0043 31.6253 0 -903.4870344 8.356E-9 8.966E-7 -16.2144523,3.1523958,13.0620565,-8.7950806,-0.0001564,-0.0002177 C01 [X(C8H6N4O5)] 1.8680712 0.3341484 0.0000165 -0.000000465 0.000000886 -0.000000089 0.000001187 -0.000001360 0.000000406 0.000000113 0.000001932 -0.000000620 -0.000000849 -0.000000451 -0.000000045 -0.000000325 0.000000360 -0.000000013 0.000000619 0.000000720 -0.000000455 0.000000501 -0.000001510 -0.000000211 0.000001425 0.000000208 -0.000000005 0.000000890 -0.000002406 0.000000127 0.000001715 0.000001075 0.000000370 -0.000001742 0.000002765 -0.000001015 -0.000002698 -0.000000858 0.000001658 0.000000892 -0.000001300 0.000000146 -0.000000721 0.000000369 -0.000000361 0.000000614 -0.000000155 0.000000198 -0.000000389 0.000000619 0.000000191 -0.000000625 -0.000000681 -0.000000300 0.000000259 -0.000000167 -0.000000034 0.000000005 -0.000000109 0.000000046 -0.000000423 0.000000791 -0.000000045 0.000000348 0.000000045 0.000000057 -0.000000163 -0.000000240 0.000000025 -0.000000168 -0.000000528 -0.000000030 232.10939999999988 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;6;7;8;9;1;2;3;4;5;18;19;20;21;22;23/rA:23nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2996,-.5499,0;5.0198,-2.0988,0;3.3736,2.2038,.0001;-5.7066,.1208,0;-4.6189,-1.7865,0;2.2961,.1219,0;4.5171,.1665,0;1.0526,.6267,0;-4.664,-.5505,0;2.7023,-1.2828,0;4.227,-1.1814,0;3.3889,.9931,0;-1.2839,.3614,0;.0506,-.1872,0;-1.7961,1.6459,0;-3.4479,.1687,0;-3.2022,1.5198,0;2.3542,-1.8131,-.8926;2.3542,-1.8131,.8926;5.4555,.5444,0;.1346,-1.2738,0;-1.217,2.5564,.0001;-3.9442,2.3027,0; Gaussian 16 GINC-DIZZY GMALLOCI 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 0 232.10939999999988 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;6;7;8;9;1;2;3;4;5;18;19;20;21;22;23/rA:23nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2996,-.5499,0;5.0198,-2.0988,0;3.3736,2.2038,.0001;-5.7066,.1208,0;-4.6189,-1.7865,0;2.2961,.1219,0;4.5171,.1665,0;1.0526,.6267,0;-4.664,-.5505,0;2.7023,-1.2828,0;4.227,-1.1814,0;3.3889,.9931,0;-1.2839,.3614,0;.0506,-.1872,0;-1.7961,1.6459,0;-3.4479,.1687,0;-3.2022,1.5198,0;2.3542,-1.8131,-.8926;2.3542,-1.8131,.8926;5.4555,.5444,0;.1346,-1.2738,0;-1.217,2.5564,.0001;-3.9442,2.3027,0; 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 15 15 16 17 13 16 11 12 9 9 8 10 12 11 12 20 14 16 11 18 19 14 15 21 17 22 17 23 1.3645 1.3546 1.2125 1.2108 1.24 1.2369 1.342 1.4623 1.3976 1.3788 1.3986 1.0116 1.2909 1.4128 1.5281 1.0951 1.0951 1.4428 1.3828 1.0899 1.4118 1.0791 1.3733 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 18 2 2 7 3 3 6 1 1 14 8 8 13 13 13 17 1 1 9 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 10 12 12 12 20 20 14 5 16 16 11 18 19 18 19 19 7 10 10 6 7 7 14 15 15 13 21 21 17 22 22 9 17 17 16 23 23 106.0632 128.2213 119.3495 112.4292 114.0831 124.0806 121.8363 118.8246 124.8654 116.6254 118.5092 102.3253 112.1395 112.1396 110.4468 110.4467 109.2011 127.0244 127.0256 105.95 127.8373 126.9504 105.2123 115.7537 110.1637 134.0826 118.5695 124.6607 116.7698 106.6121 125.8089 127.579 117.3647 111.7278 130.9074 105.4331 128.3401 126.2268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 20 20 11 11 20 20 6 6 4 4 5 5 6 6 18 18 19 19 1 1 15 15 1 1 14 14 13 13 22 22 1 1 9 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 13 13 16 16 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 16 16 16 16 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 14 15 9 17 14 14 11 18 19 11 18 19 3 7 3 7 2 10 2 10 3 6 3 6 13 21 1 17 1 17 2 7 2 7 2 7 8 21 8 21 17 22 17 22 16 23 16 23 15 23 15 23 -180.0 0.0 179.9999 -0.0001 0.0005 179.9997 179.9996 61.6442 -61.645 0.0005 -118.355 118.3558 0.0009 -179.9998 -179.9999 -0.0005 179.9996 -0.0001 -0.0003 -179.9999 179.9997 0.0004 -0.0004 -179.9998 -179.9997 0.0 179.9999 0.0 -0.0001 180.0 -179.9999 -0.0002 -60.4518 119.5479 60.452 -119.5483 179.9996 -0.0001 -0.0004 179.9999 0.0001 -180.0 -179.9999 0.0 -0.0001 180.0 179.9999 0.0 0.0002 -179.9999 -179.9999 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00318 0.00421 0.00501 0.00657 0.00663 0.01231 0.01300 0.01394 0.01574 0.02199 0.02301 0.02652 0.03297 0.04188 0.04565 0.04757 0.05055 0.05231 0.05392 0.07435 0.09208 0.09512 0.09588 0.10123 0.11679 0.11975 0.15100 0.17261 0.17732 0.18971 0.20355 0.20844 0.21717 0.22423 0.23899 0.25051 0.25420 0.26184 0.27128 0.28058 0.29904 0.33056 0.33530 0.34342 0.34484 0.35045 0.35083 0.37185 0.37981 0.38227 0.39019 0.40279 0.41260 0.43871 0.44932 0.47202 0.51526 0.52242 0.58165 0.71418 0.73524 0.86035 0.87579 Angle between quadratic step and forces= 59.96 degrees. 1 2 0.00000753 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 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 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 2.57858 2.55991 2.29127 2.28816 2.34332 2.33737 2.53608 2.76339 2.64101 2.60552 2.64296 1.91165 2.43939 2.66977 2.88763 2.06940 2.06940 2.72658 2.61317 2.05952 2.66782 2.03921 2.59511 2.03847 1.85115 2.23788 2.08304 1.96226 1.99113 2.16561 2.12644 2.07388 2.17931 2.03550 2.06838 1.78591 1.95720 1.95720 1.92766 1.92766 1.90592 2.21699 2.21701 1.84918 2.23118 2.21570 1.83630 2.02028 1.92272 2.34018 2.06943 2.17574 2.03802 1.86073 2.19578 2.22667 2.04840 1.95002 2.28477 1.84016 2.23996 2.20307 -3.14159 0.00000 3.14159 -0.00000 0.00001 3.14159 3.14159 1.07589 -1.07591 0.00001 -2.06568 2.06570 0.00002 -3.14159 -3.14159 -0.00001 3.14158 -0.00000 -0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -1.05508 2.08650 1.05509 -2.08651 3.14159 -0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.57858 2.55991 2.29127 2.28817 2.34332 2.33737 2.53607 2.76339 2.64101 2.60551 2.64296 1.91165 2.43939 2.66977 2.88762 2.06940 2.06940 2.72658 2.61317 2.05952 2.66783 2.03921 2.59511 2.03847 1.85115 2.23789 2.08304 1.96226 1.99113 2.16562 2.12644 2.07388 2.17931 2.03550 2.06838 1.78592 1.95721 1.95721 1.92766 1.92766 1.90592 2.21700 2.21701 1.84918 2.23119 2.21570 1.83630 2.02029 1.92272 2.34018 2.06943 2.17574 2.03802 1.86073 2.19578 2.22667 2.04840 1.95002 2.28477 1.84016 2.23996 2.20307 -3.14159 0.00000 3.14159 -0.00000 -0.00000 -3.14159 -3.14159 1.07590 -1.07590 -0.00000 -2.06569 2.06569 -0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -1.05508 2.08651 1.05508 -2.08651 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000031 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.180386e-11 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 15 15 16 17 13 16 11 12 9 9 8 10 12 11 12 20 14 16 11 18 19 14 15 21 17 22 17 23 1.3645 1.3546 1.2125 1.2108 1.24 1.2369 1.342 1.4623 1.3976 1.3788 1.3986 1.0116 1.2909 1.4128 1.5281 1.0951 1.0951 1.4428 1.3828 1.0899 1.4118 1.0791 1.3733 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 18 2 2 7 3 3 6 1 1 14 8 8 13 13 13 17 1 1 9 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 10 12 12 12 20 20 14 5 16 16 11 18 19 18 19 19 7 10 10 6 7 7 14 15 15 13 21 21 17 22 22 9 17 17 16 23 23 106.0632 128.2213 119.3495 112.4292 114.0831 124.0806 121.8363 118.8246 124.8654 116.6254 118.5092 102.3253 112.1395 112.1396 110.4468 110.4467 109.2011 127.0244 127.0256 105.95 127.8373 126.9504 105.2123 115.7537 110.1637 134.0826 118.5695 124.6607 116.7698 106.6121 125.8089 127.579 117.3647 111.7278 130.9074 105.4331 128.3401 126.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 20 20 11 11 20 20 6 6 4 4 5 5 6 6 18 18 19 19 1 1 15 15 1 1 14 14 13 13 22 22 1 1 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 13 13 16 16 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 16 16 16 16 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 14 15 9 17 14 14 11 18 19 11 18 19 3 7 3 7 2 10 2 10 3 6 3 6 13 21 1 17 1 17 2 7 2 7 2 7 8 21 8 21 17 22 17 22 16 23 16 23 15 23 15 -180.0 0.0 179.9999 -0.0001 0.0005 -180.0003 -180.0004 61.6442 -61.645 0.0005 -118.355 118.3558 0.0009 180.0002 -179.9999 -0.0005 179.9996 -0.0001 -0.0003 -179.9999 179.9997 0.0004 -0.0004 180.0002 180.0003 0.0 -180.0001 0.0 -0.0001 180.0 -179.9999 -0.0002 -60.4518 119.5479 60.452 -119.5483 179.9996 -0.0001 -0.0004 179.9999 0.0001 180.0 180.0001 0.0 -0.0001 -180.0 -180.0001 0.0 0.0002 -179.9999 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 23 23 23 1.00e+00 60 F 0.000000 7.481450 0.000000 6.306215 4.606811 0.000000 3.472410 10.953622 9.316075 0.000000 2.628379 9.643714 8.933259 2.195703 0.000000 4.644481 3.514328 2.344234 8.002643 7.173461 0.000000 6.854218 2.320447 2.336275 10.223789 9.342399 2.221490 0.000000 3.552603 4.813232 2.806234 6.778031 6.163474 1.342033 3.494978 0.000000 2.364402 9.806760 8.496427 1.240030 1.236883 6.992437 9.209028 5.836453 0.000000 5.055307 2.456926 3.550681 8.525257 7.338508 1.462323 2.322489 2.523454 7.402615 0.000000 6.557078 1.212488 3.491148 10.018605 8.866573 2.329668 1.378780 3.653272 8.913359 1.528068 0.000000 5.894024 3.495671 1.210844 9.137212 8.476475 1.397564 1.398593 2.364913 8.199468 2.377201 2.330422 0.000000 1.364525 6.766797 5.008762 4.429177 3.966763 3.588000 5.804318 2.351502 3.500862 4.312040 5.722845 4.715349 0.000000 2.377947 5.324246 4.093886 5.765370 4.935724 2.266688 4.480535 1.290870 4.728498 2.869196 4.293180 3.540852 1.442846 0.000000 2.252774 7.776794 5.199716 4.197376 4.444057 4.366670 6.484175 3.025455 3.612316 5.367745 6.653652 5.225890 1.382829 2.601947 0.000000 1.354644 8.766043 7.118667 2.259174 2.279021 5.744166 7.965020 4.523706 1.412781 6.319202 7.792784 6.886342 2.172536 3.516522 2.216022 0.000000 2.257939 8.983029 6.611286 2.868650 3.597038 5.673134 7.836993 4.347445 2.534319 6.535869 7.905020 6.612078 2.240869 3.673412 1.411752 1.373271 0.000000 4.904079 2.825557 4.239314 8.337447 7.030020 2.131801 3.064934 2.905766 7.186495 1.095080 2.168715 3.121228 4.331418 2.957558 5.475940 6.195864 6.540493 0.000000 4.904089 2.825556 4.239319 8.337460 7.030031 2.131802 3.064936 2.905772 7.186507 1.095080 2.168713 3.121234 4.331427 2.957562 5.475950 6.195875 6.540504 1.785273 0.000000 7.831871 2.678910 2.662276 11.170088 10.340486 3.187531 1.011603 4.403691 10.178500 3.304322 2.118378 2.114715 6.741899 5.454209 7.334705 8.911312 8.712407 3.996566 3.996568 0.000000 2.539543 4.954345 4.752388 6.005381 4.781059 2.572926 4.613103 2.110527 4.852799 2.567729 4.093456 3.965999 2.164740 1.089851 3.500288 3.862029 4.351806 2.452388 2.452388 5.622936 0.000000 3.289590 7.782592 4.604136 5.107713 5.516720 4.274134 6.212201 2.979067 4.640539 5.486421 6.603689 4.863970 2.196090 3.022281 1.079102 3.267797 2.239562 5.713402 5.713412 6.969206 4.061719 0.000000 3.292762 9.986333 7.318521 2.804730 4.144509 6.610356 8.726814 5.270373 2.942553 7.551988 8.883034 7.449143 3.293304 4.707209 2.246334 2.190983 1.078710 7.576719 7.576731 9.562727 5.424785 2.739017 0.000000 1.4560936 0.1664886 0.1495477 2 -903.487034443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=901736369. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 5.87D+02 2.17D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 8.93D+01 2.11D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 8.24D-01 1.48D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 7.91D-03 1.37D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 2.80D-05 6.05D-04. 66 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 3.02D-08 1.70D-05. 30 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 2.97D-11 7.52D-07. 2 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 3.01D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 443 with 72 vectors. Isotropic polarizability for W= 0.000000 209.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5468.300S 2021-11-12T02:54:09.000 -14.58472 -14.43463 -14.40673 -14.40197 -10.35035 -10.33147 -10.30545 -10.28684 -10.25946 -10.25764 -10.23338 -10.22011 -1.23249 -1.15612 -1.10446 -1.06802 -1.05553 -1.04010 -0.97579 -0.88289 -0.84898 -0.82991 -0.77693 -0.73595 -0.67167 -0.64947 -0.64532 -0.59407 -0.58434 -0.56969 -0.55034 -0.54856 -0.53444 -0.52832 -0.51528 -0.49889 -0.48320 -0.47916 -0.46458 -0.44537 -0.44432 -0.43931 -0.43443 -0.43177 -0.41605 -0.38266 -0.32444 -0.32126 -0.32083 -0.31309 -0.30978 -0.30617 -0.30125 -0.29910 -0.28206 -0.23486 -0.10632 -0.05355 -0.02143 0.03770 0.05341 0.08196 0.08605 0.09300 0.10671 0.11855 0.13001 0.14585 0.15714 0.16719 0.17363 0.18388 0.20958 0.21206 0.23201 0.24668 0.27041 0.28866 0.29228 0.30632 0.33608 0.35449 0.36297 0.41768 0.42807 0.43769 0.48042 0.48432 0.49593 0.49631 0.51234 0.52313 0.52718 0.54963 0.55594 0.56910 0.57197 0.58055 0.58765 0.60076 0.60217 0.60488 0.63124 0.65453 0.66084 0.66641 0.69124 0.69783 0.73154 0.74795 0.75308 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2.71539 2.72889 2.73712 2.79096 2.81001 2.81122 2.84569 2.86703 2.87065 2.87369 2.91075 2.94376 2.95524 2.99532 3.03794 3.06509 3.07819 3.12178 3.18856 3.27445 3.28073 3.30604 3.35930 3.40849 3.49850 3.54761 3.67001 3.71187 3.82722 3.82973 3.97606 4.01374 4.05309 4.06747 4.11913 4.15798 4.25240 4.31860 4.40960 4.47820 4.63957 4.65878 4.74078 4.80878 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 O O O O O N N N N C C C C C C C C H H H H H H -0.467222 -0.504407 -0.513894 -0.437879 -0.434110 -0.347149 -0.583229 -0.269674 0.325623 -0.111906 0.602445 0.816579 0.345865 0.077029 -0.131818 0.535527 -0.079513 0.197086 0.197086 0.315924 0.151685 0.151981 0.163970 -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 O O O O O N N N N C C C C C C C C -0.467222 -0.504407 -0.513894 -0.437879 -0.434110 -0.347149 -0.267305 -0.269674 0.325623 0.282267 0.602445 0.816579 0.345865 0.228715 0.020163 0.535527 0.084457 -0.00000 383.103 11.731 181.567 0.001 0.002 63.281 424.238 19.963 258.278 0.001 0.003 80.918 -4.8426 -0.0006 0.0012 0.0014 4.1004 9.2007 32.2349 42.6169 53.5002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2212 42.5755 53.4467 84.3956 124.5521 153.8288 156.5475 189.0055 198.3515 210.7048 279.0489 290.3236 373.1790 395.9380 445.8731 479.5905 549.1595 560.1668 591.5372 601.4429 614.3912 621.5087 685.7261 693.4035 734.0124 743.5920 784.3107 814.7989 827.6259 879.6837 897.4228 922.5082 932.0112 987.9348 1005.9278 1014.8967 1042.5636 1133.4269 1203.9058 1214.6853 1224.9586 1232.6280 1279.6107 1290.7657 1335.9162 1358.0504 1374.5738 1388.3651 1418.5259 1446.5101 1479.6631 1534.9418 1581.2454 1617.4651 1661.1456 1817.4280 1866.5054 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