Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 22-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (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 438.33049999999974 -2 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;10;11;12;13;14;3;4;5;6;7;8;9;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7269,4.1175,3.5617;5.8818,.4185,-.1219;.7951,4.8715,.1912;1.1257,7.6578,.5796;3.2026,8.1947,.1171;.0693,1.9658,.4372;.1809,-.6586,-.1275;-2.5106,-.8431,-1.1495;-2.0067,-3.0253,-.9915;2.1042,5.5178,2.0734;1.6804,2.5057,1.917;1.4311,-.3637,-.1415;4.04,1.9693,.5271;6.1668,3.0566,.7061;2.0297,4.6592,3.2052;1.0951,3.7326,2.367;1.2378,4.7837,1.359;2.9088,6.5695,1.7892;4.5851,5.7243,3.4722;4.1169,6.6574,2.4255;2.4477,7.4848,.8228;1.2094,1.7235,.9026;5.0089,7.6545,2.1602;1.9859,.6988,.3381;5.9929,7.5053,1.2618;3.3849,.8042,.2349;4.2534,-.2335,-.1718;5.3835,2.0074,.4239;-.166,-1.537,-1.2074;-1.6021,-1.8461,-1.1118;2.5156,2.1543,2.3631;7.163,2.929,.8125;5.7612,3.9755,.8125;1.5538,5.006,4.1225;.1546,3.3078,2.7177;4.3699,6.2988,4.3732;5.6175,5.5649,3.161;4.9324,8.6063,2.686;6.2513,6.5113,.8966;6.5344,8.3779,.8966;3.8192,-1.1987,-.4326;-.0138,-.9734,-2.1278;.3798,-2.4656,-1.0404; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 29 29 29 15 19 27 28 17 21 21 22 12 29 30 30 15 17 18 16 22 31 24 26 28 28 32 33 16 34 17 35 20 21 20 36 37 23 24 25 38 26 39 40 27 41 30 42 43 1.8168 1.8238 1.7548 1.7524 1.252 1.3553 1.2537 1.2551 1.2846 1.4346 1.3539 1.2525 1.4225 1.3416 1.3543 1.4319 1.3648 1.01 1.2911 1.3682 1.348 1.3394 1.01 1.01 1.5604 1.09 1.4633 1.09 1.3682 1.4087 1.4784 1.09 1.09 1.3639 1.4041 1.3408 1.09 1.4068 1.09 1.09 1.4129 1.09 1.4721 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 27 12 15 15 17 16 16 22 7 26 28 28 32 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 20 1 1 1 20 20 36 18 18 19 4 4 5 6 6 11 20 20 25 12 12 22 23 23 39 13 13 24 2 2 26 2 2 13 7 7 7 30 30 42 8 8 9 1 2 7 10 10 10 11 11 11 12 13 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106.5707 107.439 107.4389 120.0 118.9071 119.822 121.2706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 19 15 15 15 28 28 27 27 29 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 31 31 31 16 16 31 31 7 7 28 28 26 26 32 32 33 33 1 1 1 10 10 10 34 34 34 11 11 15 15 35 35 10 10 21 21 10 10 20 20 1 1 36 36 37 37 18 18 19 19 6 6 11 11 20 20 38 38 12 12 22 22 13 13 24 24 7 7 42 42 43 43 1 1 1 1 1 1 2 2 2 2 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 29 15 15 15 19 19 19 27 27 28 28 12 29 29 29 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 26 26 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 10 16 34 20 36 37 26 41 13 14 24 30 42 43 1 16 34 1 16 34 3 16 3 16 20 21 20 21 15 17 35 15 17 35 6 24 6 24 22 26 24 27 2 14 2 13 2 13 11 17 35 11 17 35 11 17 35 3 10 3 10 3 10 19 23 19 23 4 5 4 5 18 23 18 23 18 23 25 38 25 38 12 26 12 26 39 40 39 40 13 27 13 27 2 41 2 41 8 9 8 9 8 9 47.0518 144.094 -84.4385 -38.0129 75.3918 -151.4186 0.056 -179.9441 -0.5284 178.5976 153.8237 179.0649 -65.564 63.6939 123.4813 3.5875 -111.0479 -48.4303 -168.3241 77.0404 -177.5322 -3.8385 -5.9386 167.7551 23.0246 -158.5646 -145.6831 32.7278 -161.3856 -68.6301 64.1044 18.6143 111.3697 -115.8957 -11.2119 166.1954 168.7882 -13.8045 -3.094 178.8066 179.2926 -0.9572 0.9377 -178.2051 -13.6646 165.2978 166.3345 -14.7031 -1.0469 -111.2545 118.9881 106.9027 -3.3049 -133.0624 -131.3735 118.4189 -11.3385 62.4441 -111.4655 177.4256 3.516 -53.4396 132.6508 -3.8464 177.4201 177.8715 -0.8619 26.0235 -153.5693 -155.6714 24.7358 18.4148 -162.7493 -99.6865 79.1495 136.5171 -44.647 -93.7448 86.2554 87.388 -92.6118 -33.5334 144.486 149.0855 -32.8951 -14.7052 165.2948 165.2945 -14.7054 169.9887 -9.7299 -8.0937 172.1877 0.4437 -179.5562 -179.8168 0.1833 58.7267 -121.0619 -56.0774 124.134 173.5305 -6.2581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00219 0.00234 0.00472 0.00699 0.00883 0.01087 0.01340 0.01510 0.01609 0.01639 0.01840 0.01920 0.02029 0.02035 0.02115 0.02193 0.02233 0.02338 0.02386 0.02475 0.02659 0.02686 0.02853 0.02992 0.03031 0.03085 0.03694 0.03736 0.04250 0.04585 0.05083 0.05346 0.06206 0.06668 0.07389 0.07570 0.07675 0.07859 0.08141 0.09365 0.10646 0.11499 0.11695 0.11978 0.12757 0.13732 0.14452 0.15362 0.15874 0.15993 0.16005 0.16046 0.16183 0.17992 0.18930 0.20833 0.21766 0.22229 0.22443 0.23078 0.23746 0.23913 0.24200 0.24316 0.24637 0.24721 0.24789 0.24922 0.24991 0.25249 0.25276 0.25479 0.26199 0.26807 0.27088 0.27997 0.28969 0.29505 0.30578 0.31280 0.32070 0.33482 0.34387 0.34747 0.34777 0.34804 0.34813 0.34820 0.34835 0.34855 0.34893 0.35220 0.35427 0.36927 0.37697 0.38844 0.40564 0.41272 0.42362 0.43831 0.45090 0.45848 0.46028 0.46300 0.48236 0.49748 0.50877 0.51742 0.52094 0.53122 0.54282 0.54484 0.55473 0.57832 0.58528 0.65367 0.67314 0.81201 0.81924 0.82047 0.82367 0.87658 -3.25701327e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.45503 3.48686 3.29139 3.35512 2.28926 2.36983 2.37258 2.31754 2.62339 2.72383 2.36982 2.37792 2.76225 2.61682 2.64757 2.70958 2.57389 1.91064 2.43558 2.62279 2.46600 2.58368 1.90946 1.91263 2.95597 2.06499 2.93593 2.06241 2.57927 2.93293 2.87361 2.07061 2.06572 2.76836 2.87667 2.54025 2.05100 2.77613 2.05182 2.05141 2.58368 2.03912 2.93294 2.07121 2.07271 1.63100 1.54600 1.92322 1.66309 2.22496 2.33388 2.13733 2.07833 2.06750 1.95692 1.93444 2.05237 1.99406 1.98745 1.93076 2.06552 1.91318 1.53802 1.97169 2.01603 2.09615 2.02912 1.88194 1.48153 1.96191 1.99263 2.32800 2.35929 1.59456 2.07659 1.99789 2.20599 2.04011 1.88936 1.81438 1.93643 1.90908 1.86339 2.16157 2.09405 2.02675 2.25261 1.98532 2.04516 2.16657 2.11537 2.00117 2.21189 1.99422 2.07707 2.14798 2.08527 2.04798 2.15666 2.10097 2.02555 2.05773 2.02840 2.19695 1.91799 2.11997 2.24523 1.99794 2.11224 2.17113 1.94160 1.90378 1.91202 1.91007 1.91297 1.88242 2.25354 2.06502 1.96458 0.95090 2.68568 -1.23470 -0.81672 1.38435 -2.92205 0.00066 3.14155 -0.00110 -3.07976 -3.06606 -2.96196 -0.85331 1.20348 2.00819 -0.08071 -2.12288 -0.80221 -2.89111 1.34991 -3.00956 0.08124 -0.23308 2.85772 0.19394 -2.87368 -2.48310 0.73247 2.11422 -2.42623 -0.16322 -1.01960 0.72314 2.98614 -0.01328 3.11504 3.12059 -0.03428 -0.01383 -3.08640 3.12614 -0.00067 0.00119 3.07742 -0.49007 2.72094 -2.88841 0.32261 0.15889 -1.89167 2.40074 2.12246 0.07190 -1.91888 -2.15981 2.07282 0.08204 0.89884 -2.19038 3.01334 -0.07588 -1.30995 1.88401 0.03465 -3.06170 3.09258 -0.00377 0.79144 -2.36360 -2.26975 0.85840 0.40536 -2.77988 -1.77215 1.32579 2.45988 -0.72537 3.05137 -0.09345 -0.04837 3.09000 -1.74174 1.33221 1.41270 -1.79653 -0.00125 -3.13766 -3.13948 0.00729 -2.92900 0.19623 0.27771 -2.88026 -0.00016 -3.14099 -3.12563 0.01673 0.06584 -3.08528 -2.03910 1.09296 2.18303 -0.96809 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.45503 3.48686 3.29139 3.35512 2.28926 2.36983 2.37258 2.31754 2.62340 2.72383 2.36982 2.37792 2.76224 2.61682 2.64757 2.70958 2.57389 1.91065 2.43558 2.62279 2.46600 2.58368 1.90946 1.91263 2.95597 2.06499 2.93593 2.06241 2.57927 2.93294 2.87361 2.07061 2.06573 2.76836 2.87667 2.54025 2.05100 2.77613 2.05182 2.05141 2.58368 2.03912 2.93294 2.07121 2.07271 1.63101 1.54600 1.92322 1.66309 2.22496 2.33388 2.13734 2.07833 2.06750 1.95692 1.93444 2.05237 1.99406 1.98745 1.93076 2.06551 1.91318 1.53802 1.97169 2.01603 2.09615 2.02912 1.88194 1.48153 1.96191 1.99263 2.32800 2.35929 1.59456 2.07659 1.99789 2.20600 2.04011 1.88936 1.81438 1.93643 1.90908 1.86339 2.16157 2.09405 2.02674 2.25261 1.98532 2.04516 2.16657 2.11536 2.00117 2.21189 1.99422 2.07707 2.14798 2.08527 2.04798 2.15666 2.10097 2.02555 2.05773 2.02840 2.19695 1.91799 2.11997 2.24523 1.99794 2.11224 2.17113 1.94160 1.90378 1.91202 1.91007 1.91296 1.88242 2.25354 2.06502 1.96458 0.95090 2.68567 -1.23470 -0.81671 1.38436 -2.92205 0.00066 3.14155 -0.00110 -3.07976 -3.06606 -2.96194 -0.85330 1.20350 2.00818 -0.08071 -2.12288 -0.80221 -2.89111 1.34991 -3.00956 0.08124 -0.23308 2.85772 0.19395 -2.87367 -2.48309 0.73248 2.11423 -2.42622 -0.16322 -1.01959 0.72315 2.98615 -0.01328 3.11503 3.12058 -0.03429 -0.01384 -3.08641 3.12614 -0.00067 0.00119 3.07742 -0.49006 2.72096 -2.88840 0.32261 0.15889 -1.89167 2.40074 2.12246 0.07190 -1.91888 -2.15981 2.07282 0.08204 0.89884 -2.19039 3.01334 -0.07588 -1.30995 1.88401 0.03465 -3.06170 3.09257 -0.00377 0.79143 -2.36361 -2.26976 0.85839 0.40536 -2.77989 -1.77216 1.32578 2.45987 -0.72537 3.05137 -0.09344 -0.04837 3.09000 -1.74174 1.33221 1.41270 -1.79653 -0.00125 -3.13765 -3.13948 0.00729 -2.92899 0.19623 0.27771 -2.88025 -0.00016 -3.14099 -3.12563 0.01673 0.06584 -3.08528 -2.03910 1.09297 2.18304 -0.96808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000038 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.523271e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 29 29 29 15 19 27 28 17 21 21 22 12 29 30 30 15 17 18 16 22 31 24 26 28 28 32 33 16 34 17 35 20 21 20 36 37 23 24 25 38 26 39 40 27 41 30 42 43 1.8283 1.8452 1.7417 1.7755 1.2114 1.2541 1.2555 1.2264 1.3882 1.4414 1.2541 1.2583 1.4617 1.3848 1.401 1.4338 1.362 1.0111 1.2889 1.3879 1.305 1.3672 1.0104 1.0121 1.5642 1.0927 1.5536 1.0914 1.3649 1.552 1.5206 1.0957 1.0931 1.465 1.5223 1.3442 1.0853 1.4691 1.0858 1.0856 1.3672 1.0791 1.552 1.096 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 27 12 15 15 17 16 16 22 7 26 28 28 32 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 20 1 1 1 20 20 36 18 18 19 4 4 5 6 6 11 20 20 25 12 12 22 23 23 39 13 13 24 2 2 26 2 2 13 7 7 7 30 30 42 8 8 9 1 2 7 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 19 28 29 17 18 18 22 31 31 24 28 32 33 33 10 16 34 16 34 34 15 17 35 17 35 35 10 16 16 20 21 21 20 36 37 36 37 37 19 23 23 5 18 18 11 24 24 25 38 38 22 26 26 39 40 40 24 27 27 26 41 41 13 14 14 30 42 43 42 43 43 9 29 29 93.4497 88.5795 110.1925 95.288 127.481 133.7216 122.4603 119.0793 118.4589 112.1234 110.8354 117.5923 114.2511 113.8726 110.6243 118.3453 109.617 88.1219 112.9695 115.5101 120.1004 116.26 107.8271 84.8854 112.4092 114.1695 133.3848 135.1774 91.3616 118.98 114.4707 126.3942 116.8899 108.2525 103.9564 110.9491 109.3822 106.7646 123.849 119.98 116.124 129.065 113.7504 117.1792 124.1356 121.2015 114.6585 126.7321 114.2602 119.0074 123.0702 119.4772 117.3405 123.5673 120.3765 116.0556 117.8991 116.2188 125.876 109.8928 121.4651 128.6422 114.4735 121.0226 124.3967 111.2454 109.0785 109.5506 109.4388 109.6049 107.8547 129.1182 118.3168 112.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 19 15 15 15 28 28 27 27 29 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 31 31 31 16 16 31 31 7 7 28 28 26 26 32 32 33 33 1 1 1 10 10 10 34 34 34 11 11 15 15 35 35 10 10 21 21 10 10 20 20 1 1 36 36 37 37 18 18 19 19 6 6 11 11 20 20 38 38 12 12 22 22 13 13 24 24 7 7 42 42 43 1 1 1 1 1 1 2 2 2 2 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 15 15 15 19 19 19 27 27 28 28 12 29 29 29 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 26 26 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 10 16 34 20 36 37 26 41 13 14 24 30 42 43 1 16 34 1 16 34 3 16 3 16 20 21 20 21 15 17 35 15 17 35 6 24 6 24 22 26 24 27 2 14 2 13 2 13 11 17 35 11 17 35 11 17 35 3 10 3 10 3 10 19 23 19 23 4 5 4 5 18 23 18 23 18 23 25 38 25 38 12 26 12 26 39 40 39 40 13 27 13 27 2 41 2 41 8 9 8 9 8 54.4826 153.8779 -70.7431 -46.7945 79.3175 -167.4214 0.0379 179.9977 -0.0631 -176.4574 -175.6721 -169.7075 -48.8913 68.9544 115.0606 -4.6242 -121.632 -45.9633 -165.6481 77.3441 -172.4353 4.6547 -13.3545 163.7354 11.1121 -164.6495 -142.271 41.9675 121.1359 -139.0126 -9.3518 -58.4188 41.4327 171.0935 -0.7608 178.4786 178.7966 -1.964 -0.7922 -176.8375 179.1147 -0.0382 0.0682 176.3232 -28.0791 155.8986 -165.4938 18.484 9.1038 -108.3846 137.5522 121.608 4.1196 -109.9437 -123.7479 118.7637 4.7005 51.5 -125.4997 172.6519 -4.3478 -75.0545 107.9457 1.9854 -175.4223 177.1916 -0.216 45.3461 -135.424 -130.0469 49.1829 23.2256 -159.2754 -101.5369 75.9622 140.9405 -41.5604 174.8306 -5.354 -2.7716 177.0438 -99.7941 76.3303 80.9419 -102.9337 -0.0714 -179.7745 -179.8789 0.4179 -167.8191 11.2429 15.9114 -165.0266 -0.0094 -179.9655 -179.0854 0.9585 3.7723 -176.7735 -116.832 62.6222 125.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.33049999999974 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2.94447 2.94822 2.95820 2.96320 2.98075 2.99844 3.00684 3.01476 3.04528 3.07939 3.09628 3.12104 3.13389 3.15389 3.17363 3.22931 3.26814 3.27082 3.29039 3.31013 3.31493 3.32361 3.33978 3.44069 3.44644 3.44868 3.45082 3.46778 3.50391 3.52571 3.70253 3.86145 3.90670 3.94071 3.94490 3.95648 4.02554 4.03504 4.08623 4.10613 4.12023 4.15678 4.16769 4.19272 4.21121 4.24080 4.24816 4.28509 4.29845 4.31061 4.35301 4.40196 4.40817 4.45118 4.51810 4.52687 4.61078 4.62396 4.65935 4.72265 4.95692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.067531 0.229299 -0.512006 -0.635135 -0.636774 -0.541035 -0.409524 -0.649296 -0.663969 -0.478892 -0.489743 -0.215088 -0.528259 -0.627271 -0.062918 -0.062234 0.580382 0.188482 -0.417204 0.043539 0.476409 0.580464 -0.052927 0.149314 -0.304242 0.317091 -0.342974 0.282586 -0.003532 0.481402 0.302672 0.307180 0.303261 0.167586 0.172580 0.163963 0.157375 0.100881 0.099150 0.102358 0.155955 0.103436 0.100127 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.6843 -38.2018 -20.6476 46.5195 -270.3330 -486.4084 -244.8518 -176.7824 -40.7761 -40.1218 63.5314 -152.5440 89.0126 -176.7824 -40.7761 -40.1218 -1899.5627 -4157.1000 -715.8384 -1951.0278 -1421.2111 -487.7318 -446.2316 -619.8121 -534.8820 -273.8711 -13027.8045 -42282.4820 -9342.0643 -9531.6204 -2086.0395 -17049.4008 -6953.6441 -581.1007 -3900.8323 -12561.9544 -3013.1302 -5905.1995 -2858.3893 -2078.8590 -2228.2328 0 -2214.4492948 6.592E-9 6.072E-6 47.2340196,-113.4127005,66.1786809,-131.4333474,-30.3160426,-29.8295903 C01 [X(C16H13N5O7S2)] 3.9370705 -3.6165272 -5.3285632 -0.000004769 0.000000473 -0.000002400 0.000005279 -0.000000568 0.000003428 0.000009222 -0.000002165 0.000006894 0.000011312 -0.000001695 0.000006980 0.000005436 -0.000005892 0.000011754 0.000005963 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0.000015159 -0.000001583 0.000007762 0.000003282 0.000003766 -0.000004864 0.000007997 0.000003979 -0.000002893 -0.000004831 0.000001288 -0.000003709 -0.000008852 -0.000002099 -0.000000026 -0.000000281 -0.000004894 0.000007744 -0.000009772 -0.000002938 0.000001016 -0.000007617 -0.000005330 0.000005705 -0.000002569 0.000000566 -0.000001727 -0.000011929 0.000003367 -0.000009796 -0.000013752 0.000000412 -0.000005235 438.33049999999974 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;10;11;12;13;14;3;4;5;6;7;8;9;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9026,3.9301,2.9617;4.852,-1.2428,-3.4042;4.4402,5.4471,-.4377;3.8124,8.4243,.7446;5.3292,8.0701,2.39;1.0669,2.246,-1.532;1.3146,.2752,1.1496;-.7324,.8796,2.7721;-.3335,-.9215,4.0929;2.8568,5.8512,1.3;2.6021,2.8613,.0486;2.2043,-.2831,.2419;3.9591,1.069,-2.6084;5.349,1.2154,-4.5149;1.7536,4.8997,1.4188;2.2395,4.2481,.0823;3.4119,5.2632,.1758;3.3549,6.7071,2.291;1.9966,5.4327,4.0284;2.9429,6.5358,3.5809;4.2674,7.8443,1.7591;1.9848,1.9639,-.7691;3.3703,7.4788,4.6173;2.5348,.5469,-.6871;2.9723,7.4972,5.9011;3.4163,.1013,-1.7746;3.773,-1.1921,-2.0378;4.731,.5254,-3.5093;1.0522,-.6505,2.2227;-.1249,-.1642,3.1098;3.3386,2.5311,.6575;6.1837,.811,-4.9157;5.4125,2.213,-4.3565;.7719,5.3781,1.3795;1.5524,4.434,-.7451;.9809,5.8199,4.1662;2.3215,5.0475,4.9985;4.0839,8.2224,4.2768;2.2644,6.7887,6.3204;3.3548,8.2497,6.5837;3.4727,-2.0919,-1.5236;.8082,-1.6312,1.7983;1.9534,-.7649,2.8374; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.33049999999974 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;10;11;12;13;14;3;4;5;6;7;8;9;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9026,3.9301,2.9617;4.852,-1.2428,-3.4042;4.4402,5.4471,-.4377;3.8124,8.4243,.7446;5.3292,8.0701,2.39;1.0669,2.246,-1.532;1.3146,.2752,1.1496;-.7324,.8796,2.7721;-.3335,-.9215,4.0929;2.8568,5.8512,1.3;2.6021,2.8613,.0486;2.2043,-.2831,.2419;3.9591,1.069,-2.6084;5.349,1.2154,-4.5149;1.7536,4.8997,1.4188;2.2395,4.2481,.0823;3.4119,5.2632,.1758;3.3549,6.7071,2.291;1.9966,5.4327,4.0284;2.9429,6.5358,3.5809;4.2674,7.8443,1.7591;1.9848,1.9639,-.7691;3.3703,7.4788,4.6173;2.5348,.5469,-.6871;2.9723,7.4972,5.9011;3.4163,.1013,-1.7746;3.773,-1.1921,-2.0378;4.731,.5254,-3.5093;1.0522,-.6505,2.2227;-.1249,-.1642,3.1098;3.3386,2.5311,.6575;6.1837,.811,-4.9157;5.4125,2.213,-4.3565;.7719,5.3781,1.3795;1.5524,4.434,-.7451;.9809,5.8199,4.1662;2.3215,5.0475,4.9985;4.0839,8.2224,4.2768;2.2644,6.7887,6.3204;3.3548,8.2497,6.5837;3.4727,-2.0919,-1.5236;.8082,-1.6312,1.7983;1.9534,-.7649,2.8374; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 29 29 29 15 19 27 28 17 21 21 22 12 29 30 30 15 17 18 16 22 31 24 26 28 28 32 33 16 34 17 35 20 21 20 36 37 23 24 25 38 26 39 40 27 41 30 42 43 1.8283 1.8452 1.7417 1.7755 1.2114 1.2541 1.2555 1.2264 1.3882 1.4414 1.2541 1.2583 1.4617 1.3848 1.401 1.4338 1.362 1.0111 1.2889 1.3879 1.305 1.3672 1.0104 1.0121 1.5642 1.0927 1.5536 1.0914 1.3649 1.552 1.5206 1.0957 1.0931 1.465 1.5223 1.3442 1.0853 1.4691 1.0858 1.0856 1.3672 1.0791 1.552 1.096 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 27 12 15 15 17 16 16 22 7 26 28 28 32 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 20 1 1 1 20 20 36 18 18 19 4 4 5 6 6 11 20 20 25 12 12 22 23 23 39 13 13 24 2 2 26 2 2 13 7 7 7 30 30 42 8 8 9 1 2 7 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 19 28 29 17 18 18 22 31 31 24 28 32 33 33 10 16 34 16 34 34 15 17 35 17 35 35 10 16 16 20 21 21 20 36 37 36 37 37 19 23 23 5 18 18 11 24 24 25 38 38 22 26 26 39 40 40 24 27 27 26 41 41 13 14 14 30 42 43 42 43 43 9 29 29 93.4497 88.5795 110.1925 95.288 127.481 133.7216 122.4603 119.0793 118.4589 112.1234 110.8354 117.5923 114.2511 113.8726 110.6243 118.3453 109.617 88.1219 112.9695 115.5101 120.1004 116.26 107.8271 84.8854 112.4092 114.1695 133.3848 135.1774 91.3616 118.98 114.4707 126.3942 116.8899 108.2525 103.9564 110.9491 109.3822 106.7646 123.849 119.98 116.124 129.065 113.7504 117.1792 124.1356 121.2015 114.6585 126.7321 114.2602 119.0074 123.0702 119.4772 117.3405 123.5673 120.3765 116.0556 117.8991 116.2188 125.876 109.8928 121.4651 128.6422 114.4735 121.0226 124.3967 111.2454 109.0785 109.5506 109.4388 109.6049 107.8547 129.1182 118.3168 112.5623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 19 15 15 15 28 28 27 27 29 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 31 31 31 16 16 31 31 7 7 28 28 26 26 32 32 33 33 1 1 1 10 10 10 34 34 34 11 11 15 15 35 35 10 10 21 21 10 10 20 20 1 1 36 36 37 37 18 18 19 19 6 6 11 11 20 20 38 38 12 12 22 22 13 13 24 24 7 7 42 42 43 43 1 1 1 1 1 1 2 2 2 2 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 29 15 15 15 19 19 19 27 27 28 28 12 29 29 29 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 26 26 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 10 16 34 20 36 37 26 41 13 14 24 30 42 43 1 16 34 1 16 34 3 16 3 16 20 21 20 21 15 17 35 15 17 35 6 24 6 24 22 26 24 27 2 14 2 13 2 13 11 17 35 11 17 35 11 17 35 3 10 3 10 3 10 19 23 19 23 4 5 4 5 18 23 18 23 18 23 25 38 25 38 12 26 12 26 39 40 39 40 13 27 13 27 2 41 2 41 8 9 8 9 8 9 54.4826 153.8779 -70.7431 -46.7945 79.3175 -167.4214 0.0379 179.9977 -0.0631 -176.4574 -175.6721 -169.7075 -48.8913 68.9544 115.0606 -4.6242 -121.632 -45.9633 -165.6481 77.3441 -172.4353 4.6547 -13.3545 163.7354 11.1121 -164.6495 -142.271 41.9675 121.1359 -139.0126 -9.3518 -58.4188 41.4327 171.0935 -0.7608 178.4786 178.7966 -1.964 -0.7922 -176.8375 179.1147 -0.0382 0.0682 176.3232 -28.0791 155.8986 -165.4938 18.484 9.1038 -108.3846 137.5522 121.608 4.1196 -109.9437 -123.7479 118.7637 4.7005 51.5 -125.4997 172.6519 -4.3478 -75.0545 107.9457 1.9854 -175.4223 177.1916 -0.216 45.3461 -135.424 -130.0469 49.1829 23.2256 -159.2754 -101.5369 75.9622 140.9405 -41.5604 174.8306 -5.354 -2.7716 177.0438 -99.7941 76.3303 80.9419 -102.9337 -0.0714 -179.7745 -179.8789 0.4179 -167.8191 11.2429 15.9114 -165.0266 -0.0094 -179.9655 -179.0854 0.9585 3.7723 -176.7735 -116.832 62.6222 125.0786 -55.4672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00175 0.00220 0.00266 0.00376 0.00430 0.00514 0.00602 0.00695 0.00848 0.00932 0.01237 0.01372 0.01374 0.01572 0.01650 0.01727 0.01853 0.02073 0.02208 0.02256 0.02464 0.02502 0.03001 0.03296 0.03317 0.03469 0.03546 0.03737 0.04315 0.04432 0.04923 0.05115 0.05541 0.05614 0.05810 0.05968 0.06193 0.06771 0.07240 0.08057 0.09049 0.09085 0.09155 0.09502 0.10627 0.10754 0.11537 0.12028 0.12190 0.12346 0.12504 0.13308 0.13526 0.15100 0.15325 0.15362 0.16148 0.16754 0.17015 0.17052 0.17472 0.17852 0.18162 0.18710 0.18885 0.19106 0.19226 0.19460 0.19689 0.19955 0.20339 0.21185 0.22027 0.22811 0.22891 0.23408 0.24259 0.24616 0.24666 0.24836 0.26870 0.27771 0.28514 0.29797 0.31289 0.32103 0.32794 0.32877 0.33178 0.33714 0.33737 0.34082 0.34266 0.34576 0.35019 0.35406 0.35606 0.36222 0.36433 0.37547 0.38148 0.38860 0.41040 0.42828 0.44029 0.45370 0.45841 0.46950 0.47026 0.47446 0.48981 0.57796 0.58334 0.58624 0.59508 0.60580 0.62494 0.76266 0.76477 0.81590 0.84885 0.86040 Angle between quadratic step and forces= 72.93 degrees. 1 2 0.00003053 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.45503 3.48686 3.29139 3.35512 2.28926 2.36983 2.37258 2.31754 2.62339 2.72383 2.36982 2.37792 2.76225 2.61682 2.64757 2.70958 2.57389 1.91064 2.43558 2.62279 2.46600 2.58368 1.90946 1.91263 2.95597 2.06499 2.93593 2.06241 2.57927 2.93293 2.87361 2.07061 2.06572 2.76836 2.87667 2.54025 2.05100 2.77613 2.05182 2.05141 2.58368 2.03912 2.93294 2.07121 2.07271 1.63100 1.54600 1.92322 1.66309 2.22496 2.33388 2.13733 2.07833 2.06750 1.95692 1.93444 2.05237 1.99406 1.98745 1.93076 2.06552 1.91318 1.53802 1.97169 2.01603 2.09615 2.02912 1.88194 1.48153 1.96191 1.99263 2.32800 2.35929 1.59456 2.07659 1.99789 2.20599 2.04011 1.88936 1.81438 1.93643 1.90908 1.86339 2.16157 2.09405 2.02675 2.25261 1.98532 2.04516 2.16657 2.11537 2.00117 2.21189 1.99422 2.07707 2.14798 2.08527 2.04798 2.15666 2.10097 2.02555 2.05773 2.02840 2.19695 1.91799 2.11997 2.24523 1.99794 2.11224 2.17113 1.94160 1.90378 1.91202 1.91007 1.91297 1.88242 2.25354 2.06502 1.96458 0.95090 2.68568 -1.23470 -0.81672 1.38435 -2.92205 0.00066 3.14155 -0.00110 -3.07976 -3.06606 -2.96196 -0.85331 1.20348 2.00819 -0.08071 -2.12288 -0.80221 -2.89111 1.34991 -3.00956 0.08124 -0.23308 2.85772 0.19394 -2.87368 -2.48310 0.73247 2.11422 -2.42623 -0.16322 -1.01960 0.72314 2.98614 -0.01328 3.11504 3.12059 -0.03428 -0.01383 -3.08640 3.12614 -0.00067 0.00119 3.07742 -0.49007 2.72094 -2.88841 0.32261 0.15889 -1.89167 2.40074 2.12246 0.07190 -1.91888 -2.15981 2.07282 0.08204 0.89884 -2.19038 3.01334 -0.07588 -1.30995 1.88401 0.03465 -3.06170 3.09258 -0.00377 0.79144 -2.36360 -2.26975 0.85840 0.40536 -2.77988 -1.77215 1.32579 2.45988 -0.72537 3.05137 -0.09345 -0.04837 3.09000 -1.74174 1.33221 1.41270 -1.79653 -0.00125 -3.13766 -3.13948 0.00729 -2.92900 0.19623 0.27771 -2.88026 -0.00016 -3.14099 -3.12563 0.01673 0.06584 -3.08528 -2.03910 1.09296 2.18303 -0.96809 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.09290 2.18297 -0.96815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000156 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.143906e-10 6-31G(d,p) (6D, 7F) 43 43 43 1.00e+00 60 F 0.000000 8.716761 0.000000 4.505124 7.329726 0.000000 5.362813 10.571014 3.264289 0.000000 5.404398 10.978632 3.958042 2.265720 0.000000 4.871126 5.477571 4.777419 7.133841 8.213965 0.000000 4.121620 5.962719 6.247979 8.532877 8.855252 3.337130 0.000000 4.035514 8.592860 7.610638 9.038188 9.412391 4.861153 2.681122 0.000000 5.460563 9.121314 9.158224 10.758340 10.761674 6.605604 3.579309 2.268770 0.000000 2.713319 8.742652 2.385306 2.800429 3.496327 4.921499 5.787241 6.306111 7.990431 0.000000 3.180791 5.816156 3.209590 5.735484 6.328538 2.287767 3.091542 4.739634 6.267639 3.251139 0.000000 5.023926 4.607046 6.188448 8.868924 9.173646 3.291962 1.388241 4.047046 4.655985 6.258985 3.175401 0.000000 6.590959 2.602839 4.910359 8.084868 8.710718 3.302879 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5.208228 6.726787 6.320992 5.411654 6.868715 3.425672 5.323142 7.358267 8.794082 10.753734 2.998654 4.553288 4.705612 3.152647 1.095720 2.168972 4.548989 6.343000 2.943596 7.333079 3.128729 8.598048 9.770037 10.050274 6.756397 6.176482 5.355921 11.603421 10.260854 2.829240 5.134931 0.000000 2.360621 10.797023 5.848120 5.632110 4.998664 7.215926 6.213071 5.626229 6.595230 3.822485 5.418403 7.145239 8.739253 10.693692 3.627470 4.981406 4.949100 3.339551 1.093134 2.147236 4.701314 6.548815 2.675211 7.254448 2.690649 8.458000 9.515705 9.931624 6.463993 6.059195 5.119639 11.452338 10.252055 3.950658 5.827172 1.756848 0.000000 4.991072 12.213799 5.482268 3.548326 2.265829 8.863478 8.978054 8.909412 10.156593 3.998710 6.986698 9.599842 9.929364 11.313361 4.963733 6.065488 5.101599 2.602055 3.492893 2.151895 2.552514 8.308779 1.085344 9.271112 2.097602 10.149731 11.340320 10.967471 9.598893 9.455727 6.785687 11.993336 10.602436 5.239662 6.780771 3.925863 3.702267 0.000000 4.425323 12.875106 7.225355 6.013358 5.146169 9.150441 8.370484 7.515915 8.435476 5.141466 7.407676 9.325399 10.738277 12.569028 5.277791 6.735648 6.434283 4.175138 2.676475 2.833572 5.092329 8.580105 2.144742 9.388241 1.085777 10.563017 11.654569 11.913700 8.579196 8.022474 7.165867 13.317086 12.035130 5.350723 7.481451 2.688220 2.186922 3.089059 0.000000 5.821222 13.860254 7.637566 5.859581 4.638712 10.351022 9.863273 9.249441 10.193979 5.823981 8.503434 10.693522 11.679991 13.290491 6.361036 7.715223 7.069905 4.561438 4.038479 3.481940 4.926863 9.769957 2.112170 10.624065 1.085559 11.673101 12.792676 12.783866 10.175161 9.745274 8.235441 13.984766 12.663494 6.480892 8.456876 4.169369 3.719516 2.419540 1.841956 0.000000 7.671214 2.481934 7.678038 10.763391 11.046680 4.960378 4.172090 6.705671 6.884896 8.452455 5.269173 2.827953 3.377034 4.838051 7.777894 6.655516 7.549098 9.591024 9.466985 10.038600 10.494566 4.385530 11.371886 2.922750 12.137896 2.208208 1.079053 3.518030 4.687361 6.174671 5.113422 5.223335 5.506446 8.457095 6.846987 10.058797 9.738252 11.849153 11.910234 13.141183 0.000000 5.786116 6.600698 8.263989 10.547394 10.719330 5.117696 2.076455 3.102512 2.659347 7.773709 5.144129 2.487750 6.052943 8.281232 6.609852 6.289636 7.546125 8.732429 7.502296 8.627486 10.087237 4.571748 9.874357 3.728593 10.239331 4.750695 4.868190 6.943345 1.096038 2.177703 5.002851 8.940875 8.594184 7.021811 6.618854 7.820180 7.558791 10.675446 9.667675 11.270147 4.283343 0.000000 4.696998 6.898363 7.449851 9.606120 9.468589 5.379938 2.082962 3.149975 2.613518 6.852209 4.620385 2.651768 6.086260 8.337165 5.843012 5.727431 6.749048 7.621965 6.311237 7.404893 8.979788 4.522704 8.551924 3.805408 8.870637 4.915352 5.221251 7.047024 1.096828 2.180423 4.187397 8.971644 8.519774 6.423238 6.326463 6.787629 6.212093 9.347874 8.323809 9.862164 4.804933 1.772430 0.000000 0.1675148 0.0816458 0.0586697 1 -2214.44929476 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.75D-14 1.00D-09 XBig12= 4.16D+02 1.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.75D-14 1.00D-09 XBig12= 8.19D+01 1.24D+00. 129 vectors produced by pass 2 Test12= 4.75D-14 1.00D-09 XBig12= 9.49D-01 8.99D-02. 129 vectors produced by pass 3 Test12= 4.75D-14 1.00D-09 XBig12= 6.09D-03 8.61D-03. 129 vectors produced by pass 4 Test12= 4.75D-14 1.00D-09 XBig12= 1.68D-05 5.41D-04. 125 vectors produced by pass 5 Test12= 4.75D-14 1.00D-09 XBig12= 2.52D-08 1.28D-05. 53 vectors produced by pass 6 Test12= 4.75D-14 1.00D-09 XBig12= 2.73D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 4.75D-14 1.00D-09 XBig12= 2.78D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 826 with 132 vectors. Isotropic polarizability for W= 0.000000 359.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18413.400S 2019-05-22T16:14:32.000 -19.06335 -19.06313 -19.05467 -19.05144 -14.39126 -14.38091 -14.37934 -14.36182 -14.33011 -10.30836 -10.30108 -10.29328 -10.26093 -10.25492 -10.24970 -10.24208 -10.24047 -10.23498 -10.22189 -10.22078 -10.21660 -10.21212 -10.19767 -10.18275 -10.17319 -7.97815 -7.94140 -5.94226 -5.93872 -5.93471 -5.90619 -5.90333 -5.89594 -1.08776 -1.05640 -1.04826 -1.00001 -0.98582 -0.98399 -0.98286 -0.93766 -0.91162 -0.91077 -0.90024 -0.87463 -0.83012 -0.80084 -0.79712 -0.76290 -0.74373 -0.71188 -0.68582 -0.67750 -0.65843 -0.62553 -0.61174 -0.60111 -0.59269 -0.57286 -0.55015 -0.54430 -0.52649 -0.52125 -0.50419 -0.50281 -0.49489 -0.48776 -0.47618 -0.46767 -0.46455 -0.45139 -0.44943 -0.44056 -0.43688 -0.43258 -0.42912 -0.42597 -0.41470 -0.40891 -0.40627 -0.40166 -0.39386 -0.38925 -0.38630 -0.37958 -0.37728 -0.37080 -0.36584 -0.36537 -0.36165 -0.35277 -0.33984 -0.32775 -0.32346 -0.30866 -0.30002 -0.29284 -0.28638 -0.28513 -0.28218 -0.26346 -0.25695 -0.24995 -0.23748 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1.91480 1.91587 1.92749 1.93275 1.93662 1.94980 1.95610 1.96067 1.96630 1.97316 1.97452 1.98177 1.99297 1.99430 1.99944 2.00671 2.00967 2.02608 2.03611 2.05191 2.06293 2.06872 2.07223 2.07465 2.08712 2.10562 2.11498 2.12056 2.13173 2.13877 2.14651 2.14797 2.15994 2.16167 2.16578 2.18781 2.19173 2.21101 2.21610 2.22928 2.24700 2.25398 2.26912 2.27810 2.28246 2.29159 2.30516 2.32024 2.33688 2.34059 2.36497 2.36748 2.39364 2.39819 2.40950 2.41623 2.42726 2.42965 2.44032 2.44888 2.44940 2.46166 2.46846 2.48318 2.48747 2.50470 2.51688 2.52575 2.52990 2.54881 2.55879 2.55927 2.57903 2.58962 2.59164 2.59524 2.60442 2.62460 2.64104 2.65087 2.66306 2.67203 2.67769 2.68649 2.69963 2.70754 2.71917 2.72155 2.73295 2.74547 2.75699 2.76460 2.77645 2.78909 2.80866 2.82031 2.82164 2.83424 2.85379 2.86117 2.87685 2.89409 2.90482 2.91485 2.92986 2.94447 2.94822 2.95820 2.96320 2.98075 2.99844 3.00684 3.01476 3.04528 3.07939 3.09628 3.12104 3.13389 3.15389 3.17363 3.22931 3.26814 3.27082 3.29039 3.31013 3.31493 3.32361 3.33978 3.44069 3.44644 3.44868 3.45082 3.46778 3.50391 3.52571 3.70253 3.86145 3.90670 3.94071 3.94490 3.95648 4.02554 4.03504 4.08623 4.10613 4.12023 4.15678 4.16769 4.19272 4.21121 4.24080 4.24816 4.28509 4.29845 4.31061 4.35301 4.40196 4.40817 4.45118 4.51810 4.52687 4.61078 4.62396 4.65935 4.72265 4.95692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.067531 0.229299 -0.512005 -0.635135 -0.636773 -0.541035 -0.409524 -0.649296 -0.663969 -0.478892 -0.489743 -0.215088 -0.528259 -0.627272 -0.062919 -0.062234 0.580382 0.188481 -0.417203 0.043538 0.476408 0.580464 -0.052927 0.149315 -0.304241 0.317091 -0.342974 0.282587 -0.003532 0.481402 0.302672 0.307181 0.303261 0.167586 0.172580 0.163963 0.157375 0.100881 0.099150 0.102358 0.155955 0.103436 0.100127 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S O O O O O O O N N N N N C C C C C C C C C C C C C C C C 0.067531 0.229299 -0.512005 -0.635135 -0.636773 -0.541035 -0.409524 -0.649296 -0.663969 -0.478892 -0.187071 -0.215088 -0.528259 -0.016830 0.104667 0.110346 0.580382 0.188481 -0.095865 0.043538 0.476408 0.580464 0.047954 0.149315 -0.102733 0.317091 -0.187020 0.282587 0.200030 0.481402 -2.00000 269.500 17.884 341.180 -91.587 32.980 466.415 329.877 4.861 394.660 -92.139 11.367 548.543 -4.1602 -0.0023 -0.0022 -0.0020 6.3191 8.8766 13.0136 22.0826 25.2433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8048 21.2823 25.0416 26.1728 38.8498 46.6127 58.0542 60.6534 70.5665 79.3029 88.4596 96.7940 109.0860 120.1870 133.6592 144.2866 156.9456 167.5628 176.5312 194.2773 212.5487 235.2546 250.5871 256.3980 266.8968 282.2213 289.1267 300.7849 306.5219 316.2479 352.9276 369.3329 378.5370 399.0004 420.9276 467.3135 474.6469 487.6053 492.7350 506.4898 555.6351 562.3265 577.5553 587.1787 596.3888 605.3497 627.3521 641.4082 665.8021 684.0605 689.8276 695.7705 705.2337 726.3387 745.0786 758.5244 766.6116 787.0741 791.9712 815.6315 826.2707 858.7435 895.3138 898.6865 909.8950 916.5863 938.8337 979.3006 992.1535 998.1370 1018.6683 1042.4665 1049.9232 1054.6013 1068.6034 1072.6382 1134.7305 1145.0109 1173.1319 1193.7138 1211.2070 1224.4101 1232.5528 1236.7910 1266.1935 1287.1884 1303.4519 1318.3046 1328.4275 1331.5677 1334.7879 1351.9066 1367.5351 1372.3422 1386.7592 1403.6550 1464.7365 1466.8608 1486.6844 1549.7478 1556.1133 1580.0547 1623.2761 1645.1355 1659.2198 1680.7410 1720.2962 1723.9879 1749.2408 1834.8219 3034.2574 3053.6797 3082.1348 3097.0328 3112.3825 3134.7844 3159.7416 3198.4589 3240.7647 3289.8869 3575.3600 3626.1549 3689.8218 7.9787 9.8304 6.3716 7.9734 9.2154 8.3177 10.3484 7.6548 6.2468 5.9899 8.5044 8.4333 7.0939 5.7905 7.4072 5.4390 2.9036 5.5367 6.0144 6.7696 6.2670 6.6128 6.3517 5.6383 8.1546 8.2321 4.9860 9.2217 5.0395 1.1336 6.4312 7.1388 4.5187 5.7090 5.2983 2.7749 6.3069 4.1248 1.5579 2.3026 4.0607 5.2421 3.6869 3.8338 3.9024 4.3652 7.2536 9.0563 5.5653 5.6137 2.1000 2.7379 2.8316 3.4149 4.7667 5.7326 4.7884 6.4450 7.5590 8.1267 7.2853 6.1575 1.9212 2.9101 1.9179 4.6397 4.6522 3.7723 5.2638 3.6117 2.3848 2.0883 6.8136 1.1930 3.6078 2.9412 1.7975 2.6179 2.7801 1.3335 1.6237 2.4035 1.1285 1.6038 1.5270 1.8069 1.4009 3.1334 2.7765 1.5584 1.3223 2.1857 6.7690 6.2084 4.3598 6.0862 1.2163 1.1675 1.0783 2.3126 5.4206 3.2583 7.5459 1.5020 9.5936 4.1521 11.5718 11.9839 10.0373 12.9127 1.0564 1.0643 1.1073 1.0875 1.0992 1.0845 1.0591 1.0916 1.1143 1.0951 1.0477 1.0787 1.1008 0.0008 0.0026 0.0024 0.0032 0.0082 0.0106 0.0205 0.0166 0.0183 0.0222 0.0392 0.0466 0.0497 0.0493 0.0780 0.0667 0.0421 0.0916 0.1104 0.1505 0.1668 0.2156 0.2350 0.2184 0.3422 0.3863 0.2456 0.4916 0.2790 0.0668 0.4720 0.5737 0.3815 0.5355 0.5531 0.3570 0.8372 0.5778 0.2229 0.3480 0.7386 0.9766 0.7246 0.7788 0.8178 0.9425 1.6820 2.1952 1.4535 1.5477 0.5888 0.7809 0.8298 1.0615 1.5591 1.9433 1.6580 2.3524 2.7934 3.1853 2.9305 2.6753 0.9073 1.3848 0.9355 2.2966 2.4160 2.1315 3.0529 2.1200 1.4580 1.3371 4.4253 0.7817 2.4273 1.9938 1.3636 2.0222 2.2543 1.1195 1.4035 2.1230 1.0101 1.4454 1.4424 1.7638 1.4023 3.2085 2.8868 1.6280 1.3881 2.3536 7.4585 6.8889 4.9399 7.0651 1.5375 1.4801 1.4042 3.2724 7.7335 4.7927 11.7150 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