Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (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 288.2403999999998 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;2;3;1;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8022,-2.0277,-.544;3.0058,-2.7703,-.2194;1.2107,-2.1548,-1.8621;.6121,-2.3259,.6673;-1.0452,-1.0522,-.4388;-2.1711,-.3284,1.996;3.0337,3.7212,.3462;2.1685,-.3165,-.279;-.534,-1.4813,.7291;3.1782,.0275,.6014;1.4377,.6419,-.9575;-2.1272,-.2552,-.3935;-2.6974,.1112,.8394;3.4669,1.376,.8106;1.7265,1.9904,-.7483;2.7412,2.3575,.1357;-1.0889,-1.1246,1.9291;-2.6988,.219,-1.5718;-3.8182,.9384,.8483;-3.8203,1.0463,-1.552;-4.3824,1.4075,-.3366;3.9937,4.026,.4216;2.2832,4.3929,.4216;3.7368,-.7507,1.1214;.6478,.3397,-1.6452;4.2597,1.6628,1.5015;1.1592,2.7574,-1.2756;-.6551,-1.4862,2.8614;-2.2596,-.063,-2.5287;-4.2627,1.2244,1.8016;-4.2559,1.4092,-2.483;-5.2596,2.0541,-.3129; 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 2 3 4 8 9 9 12 13 17 16 22 23 10 11 17 14 24 15 25 13 18 19 16 26 16 27 28 20 29 21 30 21 31 32 1.451 1.4503 1.7241 1.7699 1.425 1.3452 1.3446 1.3446 1.3452 1.4105 1.01 1.01 1.3831 1.3831 1.3694 1.3948 1.09 1.3949 1.09 1.4069 1.3928 1.393 1.3948 1.09 1.3949 1.09 1.09 1.3938 1.09 1.3937 1.09 1.3869 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 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 2 2 2 3 3 4 1 9 13 16 16 22 1 1 10 4 4 5 8 8 14 8 8 15 5 5 13 6 6 12 10 10 16 11 11 16 7 7 14 6 6 9 12 12 20 13 13 21 18 18 21 19 19 20 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 9 12 17 22 23 23 10 11 11 5 17 17 14 24 24 15 25 25 13 18 18 12 19 19 16 26 26 16 27 27 14 15 15 9 28 28 20 29 29 21 30 30 21 31 31 20 32 32 119.7858 109.0799 106.8361 109.9891 107.7708 101.823 118.8893 117.7515 117.7503 119.9999 120.0001 120.0001 119.1345 119.1532 121.7123 117.1974 121.2182 121.5844 119.1454 120.0148 120.8398 119.1393 120.0176 120.8431 120.6649 120.2342 119.101 120.6643 120.2363 119.0993 120.0032 119.9994 119.9974 120.005 119.9949 120.0 120.015 119.9903 119.9947 121.5847 118.2955 120.1198 121.3516 119.29 119.3584 121.3425 119.3048 119.3527 119.5473 120.4674 119.9853 119.5583 120.4595 119.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 8 2 2 3 3 4 4 1 1 12 12 9 9 17 17 13 13 22 22 23 23 1 1 11 11 1 1 10 10 4 4 5 5 8 8 24 24 8 8 25 25 5 5 18 18 5 5 13 13 6 6 12 12 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 18 18 31 31 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 8 8 8 8 8 8 9 9 9 9 12 12 13 13 17 17 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 9 9 9 10 11 10 11 10 11 5 17 4 17 13 18 12 19 9 28 14 15 14 15 14 24 14 24 15 25 15 25 6 28 6 28 16 26 16 26 16 27 16 27 6 19 6 19 20 29 20 29 21 30 21 30 7 15 7 15 7 14 7 14 21 31 21 31 20 32 20 32 19 32 19 32 165.984 -60.7687 53.3081 -24.3496 155.6544 -154.2904 25.7136 89.998 -89.998 36.7899 -143.2478 179.9639 0.0017 -0.0071 179.9985 -0.0132 179.9977 0.0078 -179.9923 40.7175 -139.2412 -139.2831 40.7582 -179.9883 0.0121 0.0077 -179.992 179.9914 -0.0086 -0.0045 179.9955 -179.9627 0.0374 -0.002 179.9981 -0.0117 179.9883 179.988 -0.012 0.0055 -179.9942 -179.9945 0.0058 0.0133 -179.9975 -179.9923 -0.0031 -179.9999 0.0003 0.0057 -179.9942 179.9897 -0.0103 0.0004 -179.9996 -179.9459 0.0129 0.0541 -179.9871 179.949 -0.0097 -0.0513 179.99 -0.0055 179.9942 179.9944 -0.0059 -0.0002 179.9995 179.9998 -0.0005 0.0027 -179.997 -179.997 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00831 0.01172 0.01236 0.01599 0.01705 0.02070 0.02129 0.02139 0.02156 0.02167 0.02176 0.02178 0.02185 0.02201 0.02210 0.02211 0.02219 0.02226 0.02255 0.02304 0.02362 0.02437 0.02455 0.02521 0.02980 0.05082 0.12428 0.13495 0.13747 0.14821 0.15349 0.15424 0.15702 0.15975 0.16001 0.16020 0.16037 0.16080 0.16174 0.20001 0.20821 0.21698 0.22009 0.22277 0.22368 0.22733 0.23068 0.23477 0.24108 0.24964 0.25170 0.25280 0.25692 0.26628 0.29009 0.31825 0.34203 0.34665 0.34808 0.34811 0.34816 0.34820 0.34834 0.34891 0.34995 0.35092 0.36632 0.40012 0.41293 0.42048 0.42608 0.42882 0.44775 0.45705 0.45985 0.46632 0.46644 0.46765 0.47223 0.47459 0.47741 0.48350 0.48851 0.52455 0.55057 0.56830 0.62739 0.66643 0.91376 -2.35860630e-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 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 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 2.80688 2.81051 3.07250 3.39267 2.56618 2.52389 2.58397 2.60760 2.46184 2.62117 1.91101 1.91102 2.64510 2.64137 2.75351 2.62568 2.05000 2.62741 2.04632 2.69639 2.68140 2.66808 2.66492 2.05339 2.66337 2.05364 2.05872 2.61192 2.05225 2.61298 2.05287 2.67077 2.05307 2.05152 2.01103 1.83648 1.84311 1.99530 1.86455 1.90643 2.12474 2.04679 2.03565 2.02107 2.02082 1.95717 2.08518 2.11069 2.08731 2.20036 1.99506 2.08770 2.10066 2.08987 2.09248 2.09888 2.08315 2.10114 2.13191 2.08875 2.06253 2.09806 2.08694 2.09819 2.10480 2.09333 2.08503 2.10699 2.09241 2.08379 2.10659 2.10798 2.06770 2.16625 2.06397 2.05297 2.10583 2.06108 2.11628 2.10113 2.06071 2.12134 2.10868 2.08875 2.08576 2.09002 2.10008 2.09309 3.10941 -0.94988 1.13783 -0.57947 2.56663 -2.72872 0.41738 1.38777 -1.74932 -0.03069 3.12310 -3.12353 0.00528 -0.00460 3.13836 0.00258 -3.13931 -0.00185 3.14004 0.42216 -2.76597 2.76605 -0.42209 -3.13617 0.02562 0.00098 -3.12042 3.14076 -0.00747 0.00368 3.13863 3.12803 -0.01385 -0.00222 3.13908 -0.00125 -3.13566 3.12012 -0.01429 -0.00811 3.13300 3.14019 -0.00188 0.00060 -3.14069 3.14085 -0.00044 3.14139 -0.00129 0.00112 -3.14157 3.14151 0.00027 -0.00039 3.14156 3.09306 -0.00304 -0.05568 3.13140 -3.08835 0.00772 0.05372 -3.13340 -0.00097 3.14079 -3.14144 0.00032 0.00056 -3.14101 -3.14140 0.00021 0.00012 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0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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 2.80688 2.81051 3.07249 3.39267 2.56618 2.52389 2.58397 2.60760 2.46184 2.62117 1.91101 1.91102 2.64510 2.64137 2.75351 2.62568 2.05000 2.62741 2.04632 2.69639 2.68140 2.66808 2.66492 2.05339 2.66337 2.05365 2.05872 2.61192 2.05225 2.61298 2.05287 2.67077 2.05307 2.05152 2.01103 1.83648 1.84311 1.99531 1.86455 1.90643 2.12474 2.04679 2.03565 2.02106 2.02082 1.95717 2.08518 2.11069 2.08731 2.20036 1.99506 2.08770 2.10066 2.08987 2.09248 2.09888 2.08315 2.10114 2.13191 2.08875 2.06253 2.09806 2.08694 2.09819 2.10480 2.09333 2.08503 2.10699 2.09241 2.08379 2.10659 2.10798 2.06770 2.16625 2.06397 2.05297 2.10583 2.06107 2.11629 2.10113 2.06071 2.12134 2.10868 2.08875 2.08576 2.09002 2.10008 2.09309 3.10941 -0.94987 1.13783 -0.57947 2.56662 -2.72872 0.41738 1.38777 -1.74932 -0.03069 3.12310 -3.12354 0.00527 -0.00460 3.13836 0.00258 -3.13931 -0.00185 3.14004 0.42216 -2.76597 2.76604 -0.42209 -3.13617 0.02562 0.00099 -3.12042 3.14076 -0.00747 0.00367 3.13863 3.12804 -0.01384 -0.00222 3.13909 -0.00125 -3.13566 3.12012 -0.01429 -0.00811 3.13301 3.14019 -0.00188 0.00061 -3.14068 3.14085 -0.00044 3.14139 -0.00129 0.00111 -3.14157 3.14150 0.00027 -0.00039 3.14156 3.09306 -0.00304 -0.05568 3.13140 -3.08835 0.00772 0.05372 -3.13340 -0.00097 3.14079 -3.14144 0.00032 0.00056 -3.14101 -3.14140 0.00021 0.00012 -3.14150 3.14154 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000032 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.860477e-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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 2 3 4 8 9 9 12 13 17 16 22 23 10 11 17 14 24 15 25 13 18 19 16 26 16 27 28 20 29 21 30 21 31 32 1.4853 1.4873 1.6259 1.7953 1.358 1.3356 1.3674 1.3799 1.3027 1.3871 1.0113 1.0113 1.3997 1.3978 1.4571 1.3895 1.0848 1.3904 1.0829 1.4269 1.4189 1.4119 1.4102 1.0866 1.4094 1.0867 1.0894 1.3822 1.086 1.3827 1.0863 1.4133 1.0864 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 9 13 16 16 22 1 1 10 4 4 5 8 8 14 8 8 15 5 5 13 6 6 12 10 10 16 11 11 16 7 7 14 6 6 9 12 12 20 13 13 21 18 18 21 19 19 20 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 9 12 17 22 23 23 10 11 11 5 17 17 14 24 24 15 25 25 13 18 18 12 19 19 16 26 26 16 27 27 14 15 15 9 28 28 20 29 29 21 30 30 21 31 31 20 32 32 115.2234 105.2226 105.6026 114.3226 106.8306 109.2304 121.7385 117.2725 116.6341 115.7985 115.7847 112.1376 119.4718 120.9335 119.5941 126.0714 114.3087 119.6163 120.3591 119.7407 119.8901 120.2568 119.3557 120.3864 122.1493 119.6765 118.1741 120.2099 119.5728 120.2173 120.5964 119.9391 119.4632 120.7214 119.8864 119.3923 120.6989 120.7783 118.4707 124.1171 118.2565 117.6264 120.6549 118.0909 121.2542 120.3861 118.0702 121.5437 120.8183 119.6766 119.5051 119.7491 120.3256 119.9253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 12 12 9 9 17 17 13 13 22 22 23 23 1 1 11 11 1 1 10 10 4 4 5 5 8 8 24 24 8 8 25 25 5 5 18 18 5 5 13 13 6 6 12 12 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 18 18 31 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 4 4 4 8 8 8 8 8 8 9 9 9 9 12 12 13 13 17 17 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 9 9 9 10 11 10 11 10 11 5 17 4 17 13 18 12 19 9 28 14 15 14 15 14 24 14 24 15 25 15 25 6 28 6 28 16 26 16 26 16 27 16 27 6 19 6 19 20 29 20 29 21 30 21 30 7 15 7 15 7 14 7 14 21 31 21 31 20 32 20 32 19 32 19 178.1558 -54.4239 65.1927 -33.2011 147.0571 -156.3439 23.9143 79.5134 -100.2284 -1.7585 178.9404 -178.965 0.3023 -0.2635 179.8149 0.1481 -179.8692 -0.1058 179.911 24.1882 -158.4784 158.483 -24.1837 -179.689 1.4681 0.0563 -178.7866 179.9523 -0.428 0.2108 179.8305 179.2231 -0.7936 -0.1271 179.8562 -0.0715 -179.6598 178.7697 -0.8186 -0.4647 179.5078 179.9196 -0.1079 0.0346 -179.948 179.9573 -0.0253 179.9886 -0.0739 0.0639 -179.9986 179.995 0.0156 -0.0222 179.9984 177.2195 -0.1743 -3.1903 179.416 -176.9494 0.4422 3.078 -179.5304 -0.0556 179.9539 -179.9911 0.0184 0.0321 -179.9666 -179.9892 0.0121 0.0067 -179.9946 179.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2403999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;2;3;1;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8022,-2.0277,-.544;3.0058,-2.7703,-.2194;1.2107,-2.1548,-1.8621;.6121,-2.3259,.6673;-1.0452,-1.0522,-.4388;-2.1711,-.3284,1.996;3.0337,3.7212,.3462;2.1685,-.3165,-.279;-.534,-1.4813,.7291;3.1782,.0275,.6014;1.4377,.6419,-.9575;-2.1272,-.2552,-.3935;-2.6974,.1112,.8394;3.4669,1.376,.8106;1.7265,1.9904,-.7483;2.7412,2.3575,.1357;-1.0889,-1.1246,1.9291;-2.6988,.219,-1.5718;-3.8182,.9384,.8483;-3.8203,1.0463,-1.552;-4.3824,1.4075,-.3366;3.9937,4.026,.4216;2.2832,4.3929,.4216;3.7368,-.7507,1.1214;.6478,.3397,-1.6452;4.2597,1.6628,1.5015;1.1592,2.7574,-1.2756;-.6551,-1.4862,2.8614;-2.2596,-.063,-2.5287;-4.2627,1.2244,1.8016;-4.2559,1.4092,-2.483;-5.2596,2.0541,-.3129; 0.000000 1.451025 0.000000 1.450315 2.509918 0.000000 1.724097 2.591048 2.604892 0.000000 3.011703 4.405747 2.886277 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2.44336 2.45539 2.46249 2.47399 2.47565 2.48073 2.48612 2.48972 2.49740 2.52084 2.52853 2.56143 2.57735 2.58876 2.59407 2.59563 2.60374 2.62006 2.62643 2.64634 2.66116 2.68645 2.69742 2.70833 2.71120 2.72125 2.72842 2.75906 2.76721 2.77208 2.77565 2.78573 2.84706 2.86226 2.86828 2.92784 2.97949 2.99399 2.99798 3.01608 3.06788 3.08129 3.15288 3.19257 3.20383 3.24423 3.25440 3.26097 3.27274 3.28684 3.34675 3.36490 3.36733 3.48377 3.51089 3.55398 3.60775 3.78557 3.83078 3.85818 3.99983 4.05054 4.06326 4.08518 4.11778 4.13254 4.14993 4.15887 4.16927 4.20000 4.22896 4.29883 4.43453 4.43595 4.44400 4.46300 4.55397 4.63817 4.80438 4.86719 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 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.109494 -0.623606 -0.626927 -0.699009 -0.610945 -0.508553 -0.670677 -0.191148 0.442509 -0.107469 -0.086768 0.271625 0.223970 -0.129124 -0.133508 0.272790 0.070890 -0.136779 -0.115221 -0.104423 -0.120414 0.283428 0.283442 0.113246 0.113243 0.100265 0.098952 0.100369 0.091238 0.093290 0.098948 0.096873 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2139 14.4282 -0.9741 14.5120 -134.4309 -143.3686 -134.0414 29.5989 7.4041 -7.4584 2.8494 -6.0883 3.2389 29.5989 7.4041 -7.4584 0.1848 147.5491 -21.6036 2.7252 160.3382 -10.6987 3.2949 41.0829 -27.7771 -9.1203 -5744.2678 -2371.4134 -916.6265 159.9638 235.7177 253.4836 98.3424 186.3202 170.0519 -1242.9508 -1182.1496 -549.0152 68.2628 15.5009 -40.5062 0 -1307.8693915 6.272E-9 2.948E-6 2.1184681,-4.5265301,2.408062,22.0060876,5.5047454,-5.5451448 C01 [X(C14H11N4O2S1)] -0.2280468 5.5365248 -0.3344843 0.000004010 0.000000903 0.000003388 0.000003157 0.000004577 0.000002474 0.000004036 0.000001059 0.000001164 0.000003491 0.000001230 0.000001002 0.000002040 -0.000001327 -0.000000202 0.000001406 -0.000002565 -0.000000582 -0.000004694 0.000004241 -0.000000091 -0.000000224 0.000003412 0.000000645 0.000002123 -0.000000235 0.000001316 0.000001155 0.000005662 0.000002280 0.000000243 0.000000972 0.000001048 0.000000233 -0.000003289 -0.000000458 0.000000957 -0.000004036 -0.000000918 -0.000002057 0.000004558 0.000000959 -0.000000582 0.000003564 0.000001184 -0.000003045 0.000004550 -0.000000039 0.000002016 -0.000001319 0.000000099 -0.000000119 -0.000003884 -0.000001374 -0.000000058 -0.000005187 -0.000002235 -0.000000463 -0.000005772 -0.000002445 -0.000000786 -0.000006659 -0.000002202 -0.000004792 0.000005868 0.000000437 -0.000004655 0.000004218 -0.000000474 0.000000225 0.000005206 0.000001946 0.000001075 0.000000617 0.000000338 -0.000002578 0.000006554 0.000001246 -0.000002373 0.000001572 -0.000000406 0.000002774 -0.000000394 0.000000882 0.000000232 -0.000003663 -0.000001168 -0.000000149 -0.000006030 -0.000002045 -0.000001238 -0.000006579 -0.000002648 -0.000001362 -0.000007825 -0.000003118 288.2403999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;2;3;1;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7342,-1.8728,-.1996;2.8753,-2.6583,.3363;1.3346,-2.2055,-1.593;.5458,-2.0439,.8968;-.9985,-.5992,-.2397;-2.8071,-1.2036,1.8771;3.5507,3.8411,-.1486;2.2867,-.1647,-.2111;-.6535,-1.4233,.7531;3.1642,.2819,.7838;1.8489,.7255,-1.1957;-2.252,-.0547,-.1949;-3.1698,-.3472,.8577;3.5985,1.6017,.7963;2.2851,2.0457,-1.1906;3.1644,2.5096,-.1916;-1.6075,-1.7082,1.817;-2.6703,.8309,-1.2216;-4.4549,.2373,.8629;-3.9329,1.3927,-1.1966;-4.8359,1.0979,-.1502;4.4083,4.0346,.3511;3.4988,4.3427,-1.0251;3.521,-.4118,1.5377;1.1723,.3751,-1.9652;4.284,1.9397,1.5687;1.9472,2.7306,-1.9637;-1.293,-2.3866,2.6092;-1.9707,1.0526,-2.0222;-5.1256,-.0096,1.681;-4.2364,2.0693,-1.9906;-5.8242,1.5472,-.145; 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 0 288.2403999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;2;3;1;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7342,-1.8728,-.1996;2.8753,-2.6583,.3363;1.3346,-2.2055,-1.593;.5458,-2.0439,.8968;-.9985,-.5992,-.2397;-2.8071,-1.2036,1.8771;3.5507,3.8411,-.1486;2.2867,-.1647,-.2111;-.6535,-1.4233,.7531;3.1642,.2819,.7838;1.8489,.7255,-1.1957;-2.252,-.0547,-.1949;-3.1698,-.3472,.8577;3.5985,1.6017,.7963;2.2851,2.0457,-1.1906;3.1644,2.5096,-.1916;-1.6075,-1.7082,1.817;-2.6703,.8309,-1.2216;-4.4549,.2373,.8629;-3.9329,1.3927,-1.1966;-4.8359,1.0979,-.1502;4.4083,4.0346,.3511;3.4988,4.3427,-1.0251;3.521,-.4118,1.5377;1.1723,.3751,-1.9652;4.284,1.9397,1.5687;1.9472,2.7306,-1.9637;-1.293,-2.3866,2.6092;-1.9707,1.0526,-2.0222;-5.1256,-.0096,1.681;-4.2364,2.0693,-1.9906;-5.8242,1.5472,-.145; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 2 3 4 8 9 9 12 13 17 16 22 23 10 11 17 14 24 15 25 13 18 19 16 26 16 27 28 20 29 21 30 21 31 32 1.4853 1.4873 1.6259 1.7953 1.358 1.3356 1.3674 1.3799 1.3027 1.3871 1.0113 1.0113 1.3997 1.3978 1.4571 1.3895 1.0848 1.3904 1.0829 1.4269 1.4189 1.4119 1.4102 1.0866 1.4094 1.0867 1.0894 1.3822 1.086 1.3827 1.0863 1.4133 1.0864 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 9 13 16 16 22 1 1 10 4 4 5 8 8 14 8 8 15 5 5 13 6 6 12 10 10 16 11 11 16 7 7 14 6 6 9 12 12 20 13 13 21 18 18 21 19 19 20 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 9 12 17 22 23 23 10 11 11 5 17 17 14 24 24 15 25 25 13 18 18 12 19 19 16 26 26 16 27 27 14 15 15 9 28 28 20 29 29 21 30 30 21 31 31 20 32 32 115.2234 105.2226 105.6026 114.3226 106.8306 109.2304 121.7385 117.2725 116.6341 115.7985 115.7847 112.1376 119.4718 120.9335 119.5941 126.0714 114.3087 119.6163 120.3591 119.7407 119.8901 120.2568 119.3557 120.3864 122.1493 119.6765 118.1741 120.2099 119.5728 120.2173 120.5964 119.9391 119.4632 120.7214 119.8864 119.3923 120.6989 120.7783 118.4707 124.1171 118.2565 117.6264 120.6549 118.0909 121.2542 120.3861 118.0702 121.5437 120.8183 119.6766 119.5051 119.7491 120.3256 119.9253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 8 2 2 3 3 4 4 1 1 12 12 9 9 17 17 13 13 22 22 23 23 1 1 11 11 1 1 10 10 4 4 5 5 8 8 24 24 8 8 25 25 5 5 18 18 5 5 13 13 6 6 12 12 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 18 18 31 31 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 8 8 8 8 8 8 9 9 9 9 12 12 13 13 17 17 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 9 9 9 10 11 10 11 10 11 5 17 4 17 13 18 12 19 9 28 14 15 14 15 14 24 14 24 15 25 15 25 6 28 6 28 16 26 16 26 16 27 16 27 6 19 6 19 20 29 20 29 21 30 21 30 7 15 7 15 7 14 7 14 21 31 21 31 20 32 20 32 19 32 19 32 178.1558 -54.4239 65.1927 -33.2011 147.0571 -156.3439 23.9143 79.5134 -100.2284 -1.7585 178.9404 -178.965 0.3023 -0.2635 179.8149 0.1481 -179.8692 -0.1058 179.911 24.1882 -158.4784 158.483 -24.1837 -179.689 1.4681 0.0563 -178.7866 179.9523 -0.428 0.2108 179.8305 179.2231 -0.7936 -0.1271 179.8562 -0.0715 -179.6598 178.7697 -0.8186 -0.4647 179.5078 179.9196 -0.1079 0.0346 -179.948 179.9573 -0.0253 179.9886 -0.0739 0.0639 -179.9986 179.995 0.0156 -0.0222 179.9984 177.2195 -0.1743 -3.1903 179.416 -176.9494 0.4422 3.078 -179.5304 -0.0556 179.9539 -179.9911 0.0184 0.0321 -179.9666 -179.9892 0.0121 0.0067 -179.9946 179.9972 -0.0041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00404 0.00656 0.00705 0.01041 0.01163 0.01380 0.01631 0.01661 0.01737 0.01802 0.01872 0.01935 0.02147 0.02159 0.02212 0.02223 0.02443 0.02563 0.02628 0.02700 0.02770 0.02786 0.02831 0.02954 0.03022 0.03542 0.04661 0.10647 0.10722 0.11142 0.11352 0.11802 0.11952 0.12304 0.12336 0.12561 0.13089 0.13151 0.13756 0.14927 0.16411 0.17206 0.17824 0.18427 0.18725 0.18899 0.19170 0.19587 0.19907 0.20411 0.21043 0.21398 0.21663 0.22529 0.23176 0.25121 0.27070 0.28319 0.31455 0.31628 0.33566 0.35184 0.35531 0.35707 0.35846 0.35945 0.36093 0.36223 0.36501 0.36952 0.37019 0.37711 0.38803 0.40856 0.41833 0.42578 0.43832 0.44668 0.46066 0.46802 0.47164 0.47933 0.47957 0.48778 0.50706 0.51318 0.52729 0.54222 0.56162 0.61041 Angle between quadratic step and forces= 65.43 degrees. 1 2 0.00001758 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 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 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 2.80688 2.81051 3.07250 3.39267 2.56618 2.52389 2.58397 2.60760 2.46184 2.62117 1.91101 1.91102 2.64510 2.64137 2.75351 2.62568 2.05000 2.62741 2.04632 2.69639 2.68140 2.66808 2.66492 2.05339 2.66337 2.05364 2.05872 2.61192 2.05225 2.61298 2.05287 2.67077 2.05307 2.05152 2.01103 1.83648 1.84311 1.99530 1.86455 1.90643 2.12474 2.04679 2.03565 2.02107 2.02082 1.95717 2.08518 2.11069 2.08731 2.20036 1.99506 2.08770 2.10066 2.08987 2.09248 2.09888 2.08315 2.10114 2.13191 2.08875 2.06253 2.09806 2.08694 2.09819 2.10480 2.09333 2.08503 2.10699 2.09241 2.08379 2.10659 2.10798 2.06770 2.16625 2.06397 2.05297 2.10583 2.06108 2.11628 2.10113 2.06071 2.12134 2.10868 2.08875 2.08576 2.09002 2.10008 2.09309 3.10941 -0.94988 1.13783 -0.57947 2.56663 -2.72872 0.41738 1.38777 -1.74932 -0.03069 3.12310 -3.12353 0.00528 -0.00460 3.13836 0.00258 -3.13931 -0.00185 3.14004 0.42216 -2.76597 2.76605 -0.42209 -3.13617 0.02562 0.00098 -3.12042 3.14076 -0.00747 0.00368 3.13863 3.12803 -0.01385 -0.00222 3.13908 -0.00125 -3.13566 3.12012 -0.01429 -0.00811 3.13300 3.14019 -0.00188 0.00060 -3.14069 3.14085 -0.00044 3.14139 -0.00129 0.00112 -3.14157 3.14151 0.00027 -0.00039 3.14156 3.09306 -0.00304 -0.05568 3.13140 -3.08835 0.00772 0.05372 -3.13340 -0.00097 3.14079 -3.14144 0.00032 0.00056 -3.14101 -3.14140 0.00021 0.00012 -3.14150 3.14154 -0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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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9.651420 8.289888 6.030514 9.124403 7.788194 3.915261 3.411796 9.469729 8.191583 9.040047 5.676909 3.408736 2.146247 2.169533 1.085619 10.542191 9.772789 9.695472 7.323780 10.259945 8.068585 6.602436 4.314851 2.499210 2.489971 0.000000 0.4253138 0.1980661 0.1563334 1 -1307.86939155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.33D-14 1.01D-09 XBig12= 3.52D+02 8.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.33D-14 1.01D-09 XBig12= 4.82D+01 9.82D-01. 96 vectors produced by pass 2 Test12= 2.33D-14 1.01D-09 XBig12= 4.46D-01 1.00D-01. 96 vectors produced by pass 3 Test12= 2.33D-14 1.01D-09 XBig12= 3.01D-03 6.75D-03. 96 vectors produced by pass 4 Test12= 2.33D-14 1.01D-09 XBig12= 7.37D-06 2.74D-04. 90 vectors produced by pass 5 Test12= 2.33D-14 1.01D-09 XBig12= 9.85D-09 6.21D-06. 25 vectors produced by pass 6 Test12= 2.33D-14 1.01D-09 XBig12= 1.01D-11 2.85D-07. 4 vectors produced by pass 7 Test12= 2.33D-14 1.01D-09 XBig12= 1.02D-14 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 599 with 99 vectors. Isotropic polarizability for W= 0.000000 282.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4002.800S 2019-06-11T23:32:49.000 -14.31072 -14.29545 -10.24899 -10.23483 -10.22017 -10.21789 -10.21204 -10.19759 -10.19588 -10.19368 -10.18972 -10.18717 -10.18636 -10.18550 -10.18529 -10.18247 -8.10301 -6.06785 -6.06700 -6.06669 -1.07018 -0.96427 -0.95690 -0.92003 -0.90334 -0.86365 -0.84187 -0.82867 -0.74713 -0.74570 -0.73980 -0.72894 -0.66856 -0.63522 -0.61514 -0.61388 -0.59440 -0.56753 -0.53455 -0.52509 -0.51521 -0.50886 -0.49925 -0.46838 -0.45409 -0.45126 -0.44007 -0.43572 -0.42527 -0.42227 -0.41972 -0.41544 -0.41489 -0.39586 -0.38200 -0.35954 -0.35353 -0.35199 -0.34240 -0.33194 -0.32849 -0.31239 -0.30305 -0.29333 -0.27970 -0.27771 -0.26948 -0.25433 -0.24741 -0.23633 -0.22888 -0.20999 -0.19164 -0.04755 -0.00480 -0.00261 0.00343 0.02216 0.08637 0.09460 0.09966 0.10844 0.12171 0.13096 0.13950 0.14844 0.15075 0.15891 0.16562 0.17331 0.18227 0.18699 0.19528 0.20457 0.20587 0.21737 0.23545 0.24877 0.25736 0.29279 0.29957 0.31616 0.32001 0.32558 0.33017 0.33864 0.34698 0.35451 0.37404 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1.81354 1.81982 1.82948 1.83334 1.83617 1.84960 1.85201 1.85994 1.86606 1.87858 1.89055 1.89543 1.91146 1.92622 1.93076 1.93733 1.94242 1.95865 1.96109 1.96818 1.97336 1.97790 1.98612 1.99082 1.99915 2.00063 2.04765 2.06030 2.07206 2.08228 2.09797 2.11831 2.13815 2.14423 2.17372 2.17474 2.17976 2.20622 2.23545 2.24974 2.26534 2.27637 2.28237 2.29138 2.31848 2.33021 2.33674 2.34183 2.35232 2.35253 2.37466 2.39294 2.40213 2.41048 2.41560 2.44336 2.45539 2.46249 2.47399 2.47565 2.48073 2.48612 2.48972 2.49740 2.52084 2.52853 2.56143 2.57735 2.58876 2.59407 2.59563 2.60374 2.62006 2.62643 2.64634 2.66116 2.68645 2.69742 2.70833 2.71120 2.72125 2.72842 2.75906 2.76721 2.77208 2.77565 2.78573 2.84706 2.86226 2.86828 2.92784 2.97949 2.99399 2.99798 3.01608 3.06788 3.08129 3.15288 3.19257 3.20383 3.24423 3.25440 3.26097 3.27274 3.28684 3.34675 3.36490 3.36733 3.48377 3.51089 3.55398 3.60775 3.78557 3.83078 3.85818 3.99983 4.05054 4.06326 4.08518 4.11778 4.13254 4.14993 4.15887 4.16927 4.20000 4.22896 4.29883 4.43453 4.43595 4.44400 4.46300 4.55397 4.63817 4.80438 4.86719 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 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.109495 -0.623608 -0.626927 -0.699010 -0.610944 -0.508554 -0.670676 -0.191147 0.442509 -0.107469 -0.086767 0.271625 0.223969 -0.129125 -0.133508 0.272789 0.070891 -0.136778 -0.115222 -0.104423 -0.120414 0.283428 0.283442 0.113246 0.113243 0.100265 0.098951 0.100369 0.091238 0.093290 0.098948 0.096873 -1.00000 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 S O O N N N N C C C C C C C C C C C C C C 1.109495 -0.623608 -0.626927 -0.699010 -0.610944 -0.508554 -0.103806 -0.191147 0.442509 0.005777 0.026476 0.271625 0.223969 -0.028861 -0.034556 0.272789 0.171260 -0.045540 -0.021932 -0.005475 -0.023541 -1.00000 344.602 -40.510 279.544 29.535 -66.594 224.653 385.154 -62.575 345.589 43.264 -87.586 299.730 -10.1817 -2.0365 -0.0019 -0.0014 -0.0013 8.0242 23.3981 32.2100 51.2737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2426 32.0638 51.1293 68.8648 89.1706 126.6586 165.8311 185.1266 197.9409 266.4065 274.0987 292.7343 313.4993 347.8395 361.8930 377.0711 419.2013 421.1539 427.1695 450.3874 492.2054 496.9745 523.0134 538.2350 548.2277 561.0656 575.0627 588.9356 619.6906 647.4715 657.8049 697.5707 715.4559 729.3421 774.7073 784.4682 796.7125 826.1398 831.9564 841.1869 858.7586 878.3862 937.7261 939.3957 953.5492 962.4305 963.2456 991.5345 1016.9782 1025.7337 1042.7705 1065.7579 1087.2896 1119.4317 1141.3189 1152.2039 1163.5950 1204.3749 1217.4771 1225.6235 1264.8986 1308.0786 1324.4817 1328.7555 1330.5868 1371.5449 1385.7783 1416.8717 1447.0439 1469.3637 1509.7030 1522.1310 1539.4786 1582.7336 1620.2715 1626.2243 1647.2653 1661.0822 1664.1797 3154.2450 3180.5883 3183.3429 3184.0639 3188.6886 3197.8499 3207.6978 3213.7715 3237.7603 3571.8839 3677.8119 5.9370 5.5047 3.7777 6.6712 7.1091 6.4989 6.8236 4.6317 6.1581 7.5688 8.3011 9.4788 6.6723 1.2366 3.3458 5.6664 4.3091 3.3080 4.1220 5.4118 2.8132 3.6246 4.9072 7.1020 5.7059 2.3107 3.3567 6.4065 9.5947 6.9653 7.0487 3.4338 4.1866 9.2302 1.4150 6.2277 3.4078 1.3056 1.8691 3.6948 8.1888 1.6093 1.4941 5.8686 1.2410 1.3452 1.3283 1.2561 5.1728 3.9168 2.0346 7.0320 1.4468 3.6346 1.4915 1.1987 1.2207 1.1791 16.0906 2.2786 2.3596 1.9507 3.1209 4.0837 1.5494 4.2646 5.0177 2.7156 3.9805 2.8984 3.2963 3.5829 2.5129 6.5503 6.3720 7.9732 2.9087 6.0871 1.4213 1.0906 1.0854 1.0900 1.0893 1.0884 1.0941 1.0979 1.0926 1.0917 1.0481 1.0994 0.0019 0.0033 0.0058 0.0186 0.0333 0.0614 0.1106 0.0935 0.1422 0.3165 0.3675 0.4786 0.3864 0.0882 0.2582 0.4747 0.4461 0.3457 0.4432 0.6468 0.4015 0.5274 0.7909 1.2122 1.0104 0.4286 0.6540 1.3092 2.1709 1.7204 1.7970 0.9845 1.2626 2.8928 0.5004 2.2580 1.2745 0.5250 0.7622 1.5404 3.5581 0.7316 0.7741 3.0513 0.6648 0.7342 0.7262 0.7276 3.1521 2.4280 1.3035 4.7060 1.0077 2.6835 1.1447 0.9376 0.9738 1.0077 14.0522 2.0166 2.2243 1.9665 3.2257 4.2481 1.6163 4.7266 5.6773 3.2121 4.9108 3.6869 4.4265 4.8910 3.5090 9.6678 9.8561 12.4234 4.6502 9.8957 2.3191 6.3932 6.4692 6.5079 6.5067 6.5205 6.5921 6.6556 6.6486 6.7425 7.8786 8.7617 2.4456 0.7329 2.6469 0.1810 0.8238 1.9440 0.4930 1.4551 7.3900 2.1461 2.9110 0.9193 5.0465 24.7659 11.5322 2.4838 6.2662 0.8826 10.3039 10.1560 125.5318 57.5407 383.7718 38.9017 148.9401 174.8177 19.3860 70.1261 145.2241 1.5507 77.2794 32.5086 24.3154 209.0563 61.4039 30.1960 2.1797 3.1730 61.1686 7.0089 337.6192 1.0029 8.4567 24.1702 2.8007 5.1405 0.7587 0.0342 35.4035 40.1452 40.3626 633.4272 5.5847 291.1034 4.8487 28.1861 9.2287 23.9729 309.9508 16.4701 143.1062 103.9472 161.0466 123.8424 14.3842 7.8498 60.4736 190.5089 865.4972 6.2737 186.4710 97.8011 85.1234 322.4780 17.0613 119.5989 99.8606 3.6304 287.6810 54.1478 4.2724 21.3912 27.9667 6.3690 48.1876 49.9356 9.2463 2.5943 56.4537 30.4630 -0.03 0.06 0.01 -0.05 0.01 -0.03 -0.08 0.09 0.02 -0.01 0.10 0.04 -0.04 0.06 0.03 -0.05 -0.03 0.01 0.27 -0.03 -0.01 0.04 0.04 0.01 -0.02 0.06 0.03 0.15 -0.03 -0.05 0.01 0.08 0.06 -0.07 -0.01 0.01 -0.08 -0.06 -0.01 0.22 -0.06 -0.06 0.08 0.06 0.06 0.19 -0.01 -0.00 -0.02 0.03 0.03 -0.10 -0.04 -0.00 -0.11 -0.14 -0.04 -0.14 -0.12 -0.04 -0.14 -0.17 -0.06 0.32 -0.09 -0.07 0.23 -0.01 0.01 0.17 -0.07 -0.10 -0.07 0.13 0.11 0.30 -0.11 -0.11 0.06 0.09 0.10 0.01 0.06 0.04 -0.10 0.00 0.01 -0.12 -0.18 -0.06 -0.16 -0.14 -0.05 -0.17 -0.23 -0.08 -0.00 -0.02 -0.05 -0.01 -0.05 -0.09 -0.03 0.01 -0.05 0.02 0.02 -0.02 -0.03 -0.07 -0.07 0.11 0.22 0.13 -0.06 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