Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-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 218.1026999999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;6;7;8;1;2;3;4;5;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7706,-.3904,.291;1.9333,-.5355,.09;-3.9319,1.7184,.5958;5.3794,.0455,.0866;4.2033,-1.7834,.4178;-2.6168,-.0556,-.1588;-1.4478,.5914,-.2504;4.2621,-.5436,.1689;-2.7733,-1.4552,-.3477;-4.2767,-1.6021,-.3128;-3.77,.5513,.2684;.9402,.3466,-.121;-.4176,-.1688,-.0625;1.3966,1.6005,-.3586;3.0831,.1809,-.0158;2.8067,1.5,-.291;-2.3483,-2.0006,.5018;-2.3399,-1.805,-1.289;-4.7047,-1.6776,-1.318;-4.5986,-2.4668,.2749;-.4613,-1.2457,.1721;.8126,2.4878,-.5571;3.5266,2.2948,-.4272; 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 2 3 4 5 6 6 6 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 11 8 8 7 9 11 13 15 10 17 18 19 20 13 14 21 16 22 16 23 1.4411 1.3742 1.3449 1.3588 1.2229 1.2658 1.2659 1.3392 1.4209 1.3714 1.294 1.3961 1.511 1.0953 1.0937 1.0951 1.0939 1.4535 1.3554 1.103 1.4153 1.0806 1.3756 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 A39 10 12 7 7 9 6 4 4 5 6 6 6 10 10 17 1 1 1 9 9 19 1 1 3 2 2 13 7 7 12 12 12 16 2 2 8 14 14 15 1 2 6 6 6 7 8 8 8 9 9 9 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 11 15 9 11 11 13 5 15 15 10 17 18 17 18 18 9 19 20 19 20 20 3 6 6 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 108.6474 105.4743 124.2567 122.787 112.6249 113.6516 120.637 119.6909 119.6721 101.6703 110.1585 112.6929 108.6476 112.5234 110.7614 105.6014 107.9752 109.7964 111.9852 112.4602 108.8818 123.5856 108.3089 128.1025 116.8014 112.6824 130.5162 121.9745 124.9523 113.0642 105.1551 127.5784 127.2665 115.5112 110.5562 133.9326 106.132 127.2503 126.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 15 15 12 12 9 11 7 7 7 11 11 11 7 7 9 9 6 6 4 4 5 5 6 6 6 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 8 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 11 11 12 12 15 15 7 7 9 9 9 9 9 9 11 11 11 11 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 9 19 20 3 6 13 14 8 16 13 13 10 17 18 10 17 18 1 3 1 3 12 21 2 16 2 16 1 19 20 1 19 20 1 19 20 7 21 7 21 16 22 16 22 15 23 15 23 14 23 14 23 15.9487 -104.0002 137.4204 172.8071 -7.7759 -179.9928 0.0122 -179.9653 -0.0077 -22.8897 150.0084 -172.8826 72.0537 -52.1962 13.5829 -101.4808 134.2693 -177.9655 1.4173 -4.3216 175.0612 -179.9899 -1.156 179.9489 0.004 -0.0882 179.9668 -17.304 99.9716 -137.0351 98.8696 -143.8549 -20.8615 -138.109 -20.8335 102.1598 -179.9882 1.0506 0.0058 -178.9554 -0.0116 179.9933 179.9942 -0.0009 0.0062 179.9969 -179.9986 -0.008 0.0009 -179.9899 179.9478 -0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00348 0.00529 0.01658 0.01743 0.02056 0.02137 0.02190 0.02348 0.02501 0.02733 0.03422 0.04351 0.04514 0.04649 0.05037 0.05690 0.06060 0.06071 0.08359 0.09188 0.10925 0.11632 0.11732 0.15054 0.15912 0.16018 0.19254 0.21927 0.22807 0.22946 0.24266 0.24452 0.24872 0.24942 0.25251 0.25424 0.29395 0.31166 0.32864 0.33621 0.34197 0.34264 0.34368 0.34451 0.35812 0.35915 0.36288 0.37269 0.38505 0.41447 0.42484 0.43757 0.46560 0.47543 0.50421 0.52172 0.52900 0.57448 0.73399 0.75834 0.77701 0.93756 -1.71199707e-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 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 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 2.74294 2.55340 2.57859 2.56080 2.28276 2.34392 2.33806 2.53328 2.76290 2.63708 2.44113 2.66817 2.90669 2.07067 2.06529 2.06303 2.05834 2.72644 2.61386 2.05903 2.66730 2.03917 2.59547 2.03850 1.93500 1.85156 2.23018 2.07631 1.96365 2.07375 2.17851 2.03592 2.06875 1.75520 1.92850 1.94306 1.97282 1.95707 1.90406 1.84299 1.88375 1.88461 1.95742 1.97357 1.91657 2.16772 1.88900 2.22646 2.02082 1.92228 2.34009 2.06822 2.17661 2.03836 1.86101 2.19552 2.22665 2.04883 1.94941 2.28494 1.84051 2.23987 2.20280 0.22463 -1.87181 2.34045 3.05464 -0.09175 -3.13907 0.00055 3.14004 -0.00053 0.07812 3.03299 -3.10380 1.09117 -1.02749 0.21453 -1.87369 2.29083 -3.07241 0.06418 -0.09031 3.04627 3.13438 -0.00820 3.14154 -0.00132 -0.00022 3.14010 -0.25205 1.79532 -2.30907 1.80387 -2.43194 -0.25315 -2.31814 -0.27077 1.90802 3.12838 -0.01230 -0.01064 3.13187 -0.00037 3.14109 3.13875 -0.00298 0.00005 -3.14148 -3.14141 0.00025 0.00030 -3.14136 -3.14008 0.00145 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.74294 2.55340 2.57859 2.56080 2.28276 2.34392 2.33806 2.53328 2.76290 2.63708 2.44113 2.66817 2.90669 2.07067 2.06529 2.06303 2.05834 2.72644 2.61386 2.05903 2.66730 2.03917 2.59547 2.03850 1.93500 1.85156 2.23018 2.07631 1.96365 2.07375 2.17851 2.03592 2.06875 1.75520 1.92850 1.94306 1.97282 1.95707 1.90406 1.84299 1.88375 1.88461 1.95742 1.97357 1.91657 2.16772 1.88900 2.22646 2.02082 1.92228 2.34008 2.06822 2.17661 2.03836 1.86101 2.19552 2.22665 2.04883 1.94941 2.28494 1.84051 2.23987 2.20280 0.22464 -1.87181 2.34045 3.05464 -0.09175 -3.13907 0.00055 3.14003 -0.00053 0.07812 3.03299 -3.10379 1.09117 -1.02749 0.21453 -1.87369 2.29083 -3.07241 0.06418 -0.09031 3.04627 3.13438 -0.00820 3.14154 -0.00132 -0.00022 3.14010 -0.25205 1.79532 -2.30908 1.80387 -2.43194 -0.25315 -2.31814 -0.27077 1.90802 3.12837 -0.01231 -0.01065 3.13186 -0.00037 3.14109 3.13875 -0.00298 0.00005 -3.14148 -3.14141 0.00025 0.00030 -3.14136 -3.14008 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.038348e-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 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 11 8 8 7 9 11 13 15 10 17 18 19 20 13 14 21 16 22 16 23 1.4515 1.3512 1.3645 1.3551 1.208 1.2403 1.2372 1.3406 1.4621 1.3955 1.2918 1.4119 1.5382 1.0957 1.0929 1.0917 1.0892 1.4428 1.3832 1.0896 1.4115 1.0791 1.3735 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 A39 10 12 7 7 9 6 4 4 5 6 6 6 10 10 17 1 1 1 9 9 19 1 1 3 2 2 13 7 7 12 12 12 16 2 2 8 14 14 15 1 2 6 6 6 7 8 8 8 9 9 9 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 11 15 9 11 11 13 5 15 15 10 17 18 17 18 18 9 19 20 19 20 20 3 6 6 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 110.8671 106.0866 127.78 118.9637 112.5088 118.8171 124.8195 116.6496 118.5309 100.5656 110.4948 111.3291 113.0342 112.1319 109.0948 105.5953 107.9307 107.9805 112.1516 113.0773 109.8116 124.201 108.2315 127.5668 115.7842 110.1387 134.077 118.5 124.7105 116.7895 106.6281 125.794 127.5779 117.3891 111.6932 130.9177 105.4535 128.3353 126.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 15 15 12 12 9 11 7 7 7 11 11 11 7 7 9 9 6 6 4 4 5 5 6 6 6 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 10 10 10 11 11 12 12 15 15 7 7 9 9 9 9 9 9 11 11 11 11 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 9 19 20 3 6 13 14 8 16 13 13 10 17 18 10 17 18 1 3 1 3 12 21 2 16 2 16 1 19 20 1 19 20 1 19 20 7 21 7 21 16 22 16 22 15 23 15 23 14 23 14 12.8705 -107.2469 134.0978 175.018 -5.2568 -179.8555 0.0315 179.9108 -0.0301 4.4761 173.7775 -177.8344 62.5194 -58.8711 12.2918 -107.3545 131.2551 -176.0359 3.6773 -5.1746 174.5386 179.5868 -0.47 179.9972 -0.0755 -0.0126 179.9147 -14.4415 102.8642 -132.3001 103.3544 -139.34 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1.29620 1.30275 1.31466 1.31646 1.31794 1.35138 1.37723 1.39237 1.39772 1.43567 1.44724 1.45700 1.46537 1.50697 1.54896 1.56304 1.58118 1.61360 1.62932 1.66081 1.70863 1.71076 1.73212 1.75721 1.77501 1.78502 1.79021 1.79637 1.80929 1.81709 1.82476 1.83418 1.84159 1.85567 1.87055 1.88451 1.89889 1.90205 1.90451 1.93125 1.94620 1.95138 1.96012 1.96851 1.99185 2.00954 2.05298 2.06502 2.06874 2.07784 2.10948 2.13145 2.14327 2.14417 2.15739 2.17263 2.20323 2.22269 2.25378 2.27119 2.30316 2.33993 2.34969 2.35767 2.37091 2.40621 2.41906 2.43089 2.46230 2.47019 2.48898 2.49169 2.51558 2.53314 2.54505 2.56276 2.58867 2.60345 2.62734 2.63305 2.64874 2.68226 2.68674 2.71280 2.72170 2.72626 2.74163 2.77605 2.81191 2.81867 2.84183 2.86815 2.87103 2.89609 2.92651 2.93093 2.97045 3.03768 3.04369 3.07130 3.13467 3.15847 3.22023 3.27310 3.29290 3.31426 3.36241 3.36814 3.48873 3.54505 3.66905 3.71221 3.82741 3.82948 3.99643 4.01412 4.05681 4.09911 4.15817 4.23247 4.32518 4.40271 4.43663 4.55122 4.64201 4.65829 4.74818 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 C C C C C C C C H H H H H H H -0.489448 -0.467927 -0.517642 -0.439401 -0.435829 -0.334418 -0.268216 0.324884 -0.067811 0.019588 0.812731 0.346449 0.071887 -0.133447 0.534209 -0.079416 0.168238 0.170665 0.160918 0.160662 0.149056 0.150980 0.163288 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1884 -4.1959 -0.6231 6.7017 -126.7007 -86.1320 -86.0650 37.8997 2.2052 0.5611 -27.0681 13.5006 13.5676 37.8997 2.2052 0.5611 -173.7075 -3.7526 23.2289 -7.3868 -57.4986 -2.4190 -3.3130 -4.2417 6.1456 -2.7468 -7476.2393 -711.1454 -94.1317 475.0223 12.0555 87.3571 -10.3258 -25.3168 -8.3793 -1162.2450 -977.4368 -135.9876 2.7848 -4.7046 -25.6399 0 -849.3127876 4.513E-9 2.434E-6 -20.1244941,10.037336,10.0871582,28.1774857,1.6394988,0.4171667 C01 [X(C8H7N3O5)] -2.0412769 -1.6507918 -0.2451642 0.000000115 0.000001977 0.000004002 -0.000000376 -0.000001328 -0.000003065 0.000001216 0.000001455 0.000007582 0.000000592 -0.000003481 -0.000004023 -0.000000675 -0.000002939 -0.000007654 -0.000000268 0.000001616 0.000001916 0.000000553 0.000000352 0.000002302 -0.000000213 -0.000003054 -0.000004933 -0.000000746 0.000001221 -0.000001016 -0.000001000 0.000003107 0.000000546 0.000000778 0.000001750 0.000004761 0.000000365 -0.000001034 -0.000000087 -0.000000227 0.000000264 -0.000000518 0.000000945 -0.000001004 0.000002354 0.000000337 -0.000002239 -0.000002234 0.000001037 -0.000001839 0.000001119 -0.000000254 -0.000000984 -0.000002328 -0.000001731 0.000003112 -0.000002654 -0.000002043 0.000005010 0.000000081 -0.000000642 0.000001181 -0.000000578 -0.000000778 0.000000038 -0.000002973 0.000001487 -0.000000731 0.000005035 0.000001529 -0.000002452 0.000002365 218.1026999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;6;7;8;1;2;3;4;5;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8083,-.1649,-.0347;2.038,-.5714,-.0884;-3.7646,1.8417,.0285;5.3989,.2993,-.0017;4.4261,-1.6691,-.0347;-2.5876,-.1664,-.1825;-1.377,.4081,-.145;4.3975,-.4322,-.0297;-2.9042,-1.5928,-.1299;-4.4351,-1.5473,-.2724;-3.7213,.6375,-.0559;.9705,.2783,-.1086;-.3292,-.3474,-.1399;1.4063,1.5909,-.091;3.1422,.2135,-.0575;2.8167,1.5478,-.0578;-2.5748,-2.0241,.822;-2.4302,-2.1357,-.9515;-4.7631,-1.8158,-1.2784;-4.9507,-2.1657,.4613;-.3496,-1.4366,-.1567;.7747,2.4658,-.1013;3.511,2.3732,-.0367; 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 0 218.1026999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;6;7;8;1;2;3;4;5;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8083,-.1649,-.0347;2.038,-.5714,-.0884;-3.7646,1.8417,.0285;5.3989,.2993,-.0017;4.4261,-1.6691,-.0347;-2.5876,-.1664,-.1825;-1.377,.4081,-.145;4.3975,-.4322,-.0297;-2.9042,-1.5928,-.1299;-4.4351,-1.5473,-.2724;-3.7213,.6375,-.0559;.9705,.2783,-.1086;-.3292,-.3474,-.1399;1.4063,1.5909,-.091;3.1422,.2135,-.0575;2.8167,1.5478,-.0578;-2.5748,-2.0241,.822;-2.4302,-2.1357,-.9515;-4.7631,-1.8158,-1.2784;-4.9507,-2.1657,.4613;-.3496,-1.4366,-.1567;.7747,2.4658,-.1013;3.511,2.3732,-.0367; 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 2 3 4 5 6 6 6 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 11 8 8 7 9 11 13 15 10 17 18 19 20 13 14 21 16 22 16 23 1.4515 1.3512 1.3645 1.3551 1.208 1.2403 1.2372 1.3406 1.4621 1.3955 1.2918 1.4119 1.5382 1.0957 1.0929 1.0917 1.0892 1.4428 1.3832 1.0896 1.4115 1.0791 1.3735 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 A39 10 12 7 7 9 6 4 4 5 6 6 6 10 10 17 1 1 1 9 9 19 1 1 3 2 2 13 7 7 12 12 12 16 2 2 8 14 14 15 1 2 6 6 6 7 8 8 8 9 9 9 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 11 15 9 11 11 13 5 15 15 10 17 18 17 18 18 9 19 20 19 20 20 3 6 6 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 110.8671 106.0866 127.78 118.9637 112.5088 118.8171 124.8195 116.6496 118.5309 100.5656 110.4948 111.3291 113.0342 112.1319 109.0948 105.5953 107.9307 107.9805 112.1516 113.0773 109.8116 124.201 108.2315 127.5668 115.7842 110.1387 134.077 118.5 124.7105 116.7895 106.6281 125.794 127.5779 117.3891 111.6932 130.9177 105.4535 128.3353 126.2112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 15 15 12 12 9 11 7 7 7 11 11 11 7 7 9 9 6 6 4 4 5 5 6 6 6 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 8 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 11 11 12 12 15 15 7 7 9 9 9 9 9 9 11 11 11 11 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 9 19 20 3 6 13 14 8 16 13 13 10 17 18 10 17 18 1 3 1 3 12 21 2 16 2 16 1 19 20 1 19 20 1 19 20 7 21 7 21 16 22 16 22 15 23 15 23 14 23 14 23 12.8705 -107.2469 134.0978 175.018 -5.2568 -179.8555 0.0315 179.9108 -0.0301 4.4761 173.7775 -177.8344 62.5194 -58.8711 12.2918 -107.3545 131.2551 -176.0359 3.6773 -5.1746 174.5386 179.5868 -0.47 179.9972 -0.0755 -0.0126 179.9147 -14.4415 102.8642 -132.3001 103.3544 -139.34 -14.5043 -132.8196 -15.514 109.3217 179.2427 -0.7049 -0.6097 179.4427 -0.0215 179.971 179.8369 -0.1706 0.0028 -179.9934 -179.9895 0.0144 0.0171 -179.9866 -179.9135 0.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00378 0.00504 0.00659 0.01112 0.01226 0.01306 0.01584 0.02201 0.02491 0.03352 0.03975 0.04194 0.04568 0.04660 0.04761 0.05082 0.05393 0.06242 0.07128 0.09233 0.09286 0.09726 0.10150 0.11273 0.11675 0.12062 0.15046 0.17803 0.18823 0.19418 0.20915 0.21851 0.22775 0.23940 0.25166 0.25497 0.25859 0.27214 0.27923 0.28660 0.33097 0.33145 0.33673 0.34320 0.34497 0.34823 0.35210 0.35828 0.37932 0.38172 0.38230 0.38914 0.39836 0.41287 0.43881 0.44908 0.50994 0.52166 0.58121 0.70793 0.73408 0.87964 Angle between quadratic step and forces= 74.30 degrees. 1 2 0.00001089 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 A39 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 2.74294 2.55340 2.57859 2.56080 2.28276 2.34392 2.33806 2.53328 2.76290 2.63708 2.44113 2.66817 2.90669 2.07067 2.06529 2.06303 2.05834 2.72644 2.61386 2.05903 2.66730 2.03917 2.59547 2.03850 1.93500 1.85156 2.23018 2.07631 1.96365 2.07375 2.17851 2.03592 2.06875 1.75520 1.92850 1.94306 1.97282 1.95707 1.90406 1.84299 1.88375 1.88461 1.95742 1.97357 1.91657 2.16772 1.88900 2.22646 2.02082 1.92228 2.34009 2.06822 2.17661 2.03836 1.86101 2.19552 2.22665 2.04883 1.94941 2.28494 1.84051 2.23987 2.20280 0.22463 -1.87181 2.34045 3.05464 -0.09175 -3.13907 0.00055 3.14004 -0.00053 0.07812 3.03299 -3.10380 1.09117 -1.02749 0.21453 -1.87369 2.29083 -3.07241 0.06418 -0.09031 3.04627 3.13438 -0.00820 3.14154 -0.00132 -0.00022 3.14010 -0.25205 1.79532 -2.30907 1.80387 -2.43194 -0.25315 -2.31814 -0.27077 1.90802 3.12838 -0.01230 -0.01064 3.13187 -0.00037 3.14109 3.13875 -0.00298 0.00005 -3.14148 -3.14141 0.00025 0.00030 -3.14136 -3.14008 0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.74294 2.55340 2.57859 2.56081 2.28276 2.34392 2.33806 2.53328 2.76290 2.63708 2.44113 2.66817 2.90669 2.07067 2.06529 2.06303 2.05834 2.72644 2.61386 2.05903 2.66730 2.03917 2.59547 2.03850 1.93500 1.85156 2.23018 2.07631 1.96365 2.07375 2.17851 2.03592 2.06875 1.75520 1.92850 1.94306 1.97282 1.95707 1.90406 1.84299 1.88375 1.88461 1.95742 1.97357 1.91657 2.16772 1.88900 2.22646 2.02082 1.92228 2.34008 2.06821 2.17661 2.03836 1.86101 2.19552 2.22666 2.04883 1.94941 2.28494 1.84051 2.23987 2.20280 0.22464 -1.87181 2.34045 3.05464 -0.09175 -3.13907 0.00055 3.14003 -0.00053 0.07812 3.03299 -3.10379 1.09117 -1.02749 0.21453 -1.87369 2.29084 -3.07241 0.06418 -0.09031 3.04627 3.13438 -0.00821 3.14154 -0.00132 -0.00022 3.14010 -0.25206 1.79532 -2.30908 1.80387 -2.43194 -0.25315 -2.31814 -0.27077 1.90802 3.12836 -0.01232 -0.01066 3.13185 -0.00038 3.14109 3.13875 -0.00298 0.00005 -3.14148 -3.14141 0.00025 0.00030 -3.14136 -3.14008 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000049 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.766989e-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 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 11 8 8 7 9 11 13 15 10 17 18 19 20 13 14 21 16 22 16 23 1.4515 1.3512 1.3645 1.3551 1.208 1.2403 1.2372 1.3406 1.4621 1.3955 1.2918 1.4119 1.5382 1.0957 1.0929 1.0917 1.0892 1.4428 1.3832 1.0896 1.4115 1.0791 1.3735 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 A39 10 12 7 7 9 6 4 4 5 6 6 6 10 10 17 1 1 1 9 9 19 1 1 3 2 2 13 7 7 12 12 12 16 2 2 8 14 14 15 1 2 6 6 6 7 8 8 8 9 9 9 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 11 15 9 11 11 13 5 15 15 10 17 18 17 18 18 9 19 20 19 20 20 3 6 6 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 110.8671 106.0866 127.78 118.9637 112.5088 118.8171 124.8195 116.6496 118.5309 100.5656 110.4948 111.3291 113.0342 112.1319 109.0948 105.5953 107.9307 107.9805 112.1516 113.0773 109.8116 124.201 108.2315 127.5668 115.7842 110.1387 134.077 118.5 124.7105 116.7895 106.6281 125.794 127.5779 117.3891 111.6932 130.9177 105.4535 128.3353 126.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 15 15 12 12 9 11 7 7 7 11 11 11 7 7 9 9 6 6 4 4 5 5 6 6 6 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 10 10 10 11 11 12 12 15 15 7 7 9 9 9 9 9 9 11 11 11 11 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 9 19 20 3 6 13 14 8 16 13 13 10 17 18 10 17 18 1 3 1 3 12 21 2 16 2 16 1 19 20 1 19 20 1 19 20 7 21 7 21 16 22 16 22 15 23 15 23 14 23 14 12.8705 -107.2469 134.0978 175.018 -5.2568 -179.8555 0.0315 179.9108 -0.0301 4.4761 173.7775 -177.8344 62.5194 -58.8711 12.2918 -107.3545 131.2551 -176.0359 3.6773 -5.1746 174.5386 179.5868 -0.47 179.9972 -0.0755 -0.0126 179.9147 -14.4415 102.8642 -132.3001 103.3544 -139.34 -14.5043 -132.8196 -15.514 109.3217 179.2427 -0.7049 -0.6097 179.4427 -0.0215 179.971 179.8369 -0.1706 0.0028 -179.9934 -179.9895 0.0144 0.0171 -179.9866 -179.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.858494 0.000000 2.262723 6.285416 0.000000 10.217713 3.472917 9.292389 0.000000 9.356048 2.628853 8.911607 2.195851 0.000000 2.225523 4.644269 2.337119 8.002105 7.174431 0.000000 3.480518 3.553135 2.790304 6.778251 6.164647 1.340555 0.000000 9.209655 2.364382 8.473121 1.240348 1.237249 6.991889 5.836483 0.000000 2.381851 5.046793 3.544174 8.516881 7.331321 1.462063 2.517181 7.394078 0.000000 1.451502 6.548798 3.467853 10.009480 8.865198 2.308300 3.632075 8.906033 1.538152 0.000000 1.351201 5.884875 1.207985 9.126591 8.467627 1.395484 2.357176 8.189027 2.376373 2.308640 0.000000 5.796194 1.364531 4.988380 4.429700 3.967232 3.586579 2.351369 3.500786 4.302883 5.707904 4.705823 0.000000 4.484026 2.378285 4.077060 5.766072 4.936656 2.266108 1.291793 4.728741 2.860417 4.279722 3.533199 1.442771 0.000000 6.458078 2.252737 5.178318 4.197261 4.444112 4.364401 3.024682 3.611679 5.358921 6.633509 5.215607 1.383196 2.602162 0.000000 7.959470 1.355120 7.096599 2.258994 2.278840 5.743763 4.524221 1.411936 6.310851 7.782145 6.876569 2.173252 3.517341 2.216248 0.000000 7.815002 2.258027 6.588407 2.868727 3.597127 5.671081 4.346706 2.533823 6.526698 7.887644 6.601096 2.241170 3.673581 1.411472 1.373462 0.000000 3.029636 4.921031 4.121838 8.345966 7.062022 2.111901 2.878403 7.202260 1.095750 2.210323 3.028024 4.328494 2.962982 5.454427 6.201931 6.526935 0.000000 3.221749 4.812107 4.308237 8.253803 6.933029 2.120013 2.868921 7.097136 1.092904 2.197042 3.187410 4.254718 2.875960 5.417274 6.113049 6.472807 1.782869 0.000000 2.067459 7.015595 4.010329 10.457922 9.274089 2.941805 4.206656 9.348253 2.196375 1.091708 2.932323 6.215102 4.807485 7.146800 8.252366 8.381947 3.040326 2.377272 0.000000 2.066246 7.189224 4.201610 10.649078 9.402986 3.161583 4.445572 9.520227 2.205844 1.089228 3.104275 6.431019 5.002588 7.404605 8.451267 8.625081 2.407268 2.889590 1.784460 0.000000 4.638119 2.540383 4.737542 6.006797 4.782856 2.573572 2.111613 4.853842 2.559569 4.088666 3.959897 2.164686 1.089590 3.500500 3.863294 4.352262 2.500926 2.334394 4.569564 4.699333 0.000000 6.172083 3.289500 4.583811 5.107513 5.516746 4.270872 2.977560 4.639860 5.477906 6.578503 4.853759 2.196267 3.022253 1.079082 3.267990 2.239276 5.677193 5.671696 7.098225 7.385605 4.061543 0.000000 8.697830 3.292892 7.295267 2.804681 4.144535 6.607889 5.269339 2.942090 7.542724 8.863783 7.437711 3.293612 4.707340 2.246046 2.191025 1.078728 7.557119 7.514301 9.356804 9.615059 5.425221 2.738649 0.000000 1.8563959 0.1897036 0.1725877 1 -849.312787618 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=790564467. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.75D-14 1.39D-09 XBig12= 5.87D+02 2.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.75D-14 1.39D-09 XBig12= 8.72D+01 2.38D+00. 69 vectors produced by pass 2 Test12= 1.75D-14 1.39D-09 XBig12= 7.69D-01 1.40D-01. 69 vectors produced by pass 3 Test12= 1.75D-14 1.39D-09 XBig12= 7.70D-03 1.48D-02. 69 vectors produced by pass 4 Test12= 1.75D-14 1.39D-09 XBig12= 2.65D-05 6.68D-04. 59 vectors produced by pass 5 Test12= 1.75D-14 1.39D-09 XBig12= 2.92D-08 1.54D-05. 23 vectors produced by pass 6 Test12= 1.75D-14 1.39D-09 XBig12= 2.66D-11 4.51D-07. 2 vectors produced by pass 7 Test12= 1.75D-14 1.39D-09 XBig12= 2.37D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.86D-15 Solved reduced A of dimension 429 with 72 vectors. Isotropic polarizability for W= 0.000000 200.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4901.300S 2021-11-11T22:42:28.000 -14.58386 -14.42995 -14.40414 -10.35492 -10.30445 -10.28597 -10.26604 -10.25509 -10.25110 -10.23276 -10.21907 -1.23150 -1.15508 -1.13495 -1.05450 -1.04726 -1.03495 -0.88829 -0.84833 -0.82930 -0.78646 -0.74176 -0.68813 -0.65352 -0.64049 -0.58348 -0.58054 -0.56671 -0.54777 -0.54351 -0.53734 -0.51535 -0.51291 -0.49562 -0.48274 -0.46763 -0.44985 -0.44444 -0.44083 -0.43620 -0.43458 -0.41602 -0.38230 -0.37748 -0.32133 -0.32051 -0.31290 -0.31220 -0.31065 -0.30060 -0.30005 -0.29668 -0.23270 -0.10524 -0.04963 0.03272 0.04578 0.07539 0.08290 0.08983 0.10056 0.11592 0.12027 0.13849 0.15487 0.15960 0.16620 0.18180 0.20069 0.20759 0.21242 0.22424 0.24578 0.26001 0.29034 0.29585 0.32890 0.34596 0.36143 0.38737 0.42691 0.43236 0.47609 0.47927 0.49560 0.49750 0.50748 0.52799 0.53145 0.53744 0.55555 0.56568 0.57529 0.58111 0.58987 0.59307 0.60337 0.61077 0.61868 0.63822 0.66437 0.66663 0.69347 0.69859 0.74533 0.75385 0.76930 0.77358 0.78386 0.79992 0.80527 0.80700 0.81205 0.81972 0.82745 0.84240 0.84882 0.87736 0.88788 0.89915 0.90847 0.91235 0.92521 0.95238 0.97414 0.97680 0.98011 0.99321 1.00243 1.01850 1.02929 1.03181 1.04886 1.06756 1.08988 1.11833 1.15395 1.16970 1.17786 1.21103 1.21890 1.25750 1.29109 1.29620 1.30275 1.31466 1.31646 1.31794 1.35138 1.37723 1.39237 1.39772 1.43567 1.44724 1.45700 1.46537 1.50697 1.54896 1.56304 1.58118 1.61360 1.62932 1.66081 1.70863 1.71076 1.73212 1.75721 1.77501 1.78502 1.79021 1.79637 1.80929 1.81709 1.82476 1.83418 1.84159 1.85567 1.87055 1.88451 1.89889 1.90205 1.90451 1.93125 1.94620 1.95138 1.96012 1.96851 1.99185 2.00954 2.05298 2.06502 2.06874 2.07784 2.10948 2.13145 2.14327 2.14417 2.15739 2.17263 2.20323 2.22269 2.25378 2.27119 2.30316 2.33993 2.34969 2.35767 2.37091 2.40621 2.41906 2.43089 2.46230 2.47019 2.48898 2.49169 2.51558 2.53314 2.54505 2.56276 2.58867 2.60345 2.62734 2.63305 2.64874 2.68226 2.68674 2.71280 2.72170 2.72626 2.74163 2.77605 2.81191 2.81867 2.84183 2.86815 2.87103 2.89609 2.92651 2.93093 2.97045 3.03768 3.04369 3.07130 3.13467 3.15847 3.22023 3.27310 3.29290 3.31426 3.36241 3.36814 3.48873 3.54505 3.66905 3.71221 3.82741 3.82948 3.99643 4.01412 4.05681 4.09911 4.15817 4.23247 4.32518 4.40271 4.43663 4.55122 4.64201 4.65829 4.74818 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 C C C C C C C C H H H H H H H -0.489448 -0.467928 -0.517642 -0.439399 -0.435832 -0.334418 -0.268215 0.324884 -0.067811 0.019588 0.812731 0.346449 0.071887 -0.133447 0.534210 -0.079416 0.168238 0.170665 0.160918 0.160662 0.149056 0.150980 0.163288 -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 O O O O O N N N C C C C C C C C -0.489448 -0.467928 -0.517642 -0.439399 -0.435832 -0.334418 -0.268215 0.324884 0.271091 0.341168 0.812731 0.346449 0.220943 0.017532 0.534210 0.083872 -0.00000 367.547 -3.502 165.776 3.947 1.986 67.721 414.093 -16.795 229.699 4.417 2.701 84.247 -9.2500 -0.0008 -0.0007 0.0006 3.3347 4.8582 33.5221 46.3505 58.1015 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 33.3750 46.2304 58.0959 87.8746 99.4119 132.3932 163.7151 188.5929 212.2874 217.6763 282.0016 302.5154 377.3804 429.8677 483.8775 567.4479 578.7556 591.1966 676.1193 687.1391 709.1912 735.9030 743.1257 773.1611 814.3130 827.2396 859.5075 889.1660 922.7725 932.5337 986.5560 991.2144 1005.6501 1043.3770 1053.7373 1125.1773 1134.7619 1217.5036 1225.3396 1228.1244 1243.1378 1265.6285 1285.6006 1295.5334 1366.6915 1386.5636 1413.7568 1423.9029 1444.9140 1521.5144 1531.4118 1536.4304 1579.7501 1616.9712 1656.4068 1847.6562 3057.7046 3101.3711 3116.1029 3156.1881 3168.7879 3289.3314 3302.4885 6.9947 7.3856 7.6721 6.6968 2.1371 7.1933 10.0357 5.4392 6.4552 6.3610 8.9776 3.0489 6.7664 8.7693 9.9417 6.3345 8.3229 5.2112 7.7133 5.2625 5.5168 11.5054 9.0283 6.0227 12.1642 1.3104 3.2199 1.5708 1.3672 1.4804 4.5250 3.1084 4.4588 1.2507 4.8911 5.6470 1.6047 2.1300 2.9926 1.5376 1.7384 1.4491 5.0519 5.1623 2.6104 1.7549 1.9852 2.5600 3.7489 1.2301 1.3869 2.3754 12.7303 6.8558 6.9249 12.6614 1.0614 1.0645 1.1026 1.0894 1.1099 1.0949 1.1024 0.0046 0.0093 0.0153 0.0305 0.0124 0.0743 0.1585 0.1140 0.1714 0.1776 0.4206 0.1644 0.5678 0.9547 1.3715 1.2017 1.6425 1.0731 2.0775 1.4640 1.6348 3.6711 2.9375 2.1212 4.7524 0.5284 1.4015 0.7317 0.6859 0.7585 2.5948 1.7994 2.6568 0.8022 3.1998 4.2122 1.2175 1.8602 2.6473 1.3664 1.5829 1.3676 4.9195 5.1050 2.8728 1.9879 2.3378 3.0580 4.6115 1.6777 1.9164 3.3038 18.7183 10.5612 11.1943 25.4667 5.8468 6.0329 6.3077 6.3940 6.5663 6.9798 7.0841 20.1569 0.2725 17.1813 0.6258 1.6592 0.1551 2.6177 3.3949 0.1087 3.0593 1.8062 11.6007 2.5186 1.6448 15.0092 31.5759 1.2112 1.4035 13.4903 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