Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (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 274.1890999999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9787,-1.0082,-.0347;3.6473,.7897,.9202;2.5323,2.6809,.268;-2.8983,-.521,.2725;-6.3585,-.5656,-.2309;-5.0322,-1.8973,.9032;1.5531,.5635,.2036;.3391,.9217,-.2342;-5.1982,-.8799,.1674;3.3991,-.6307,.8167;1.8991,-.7536,.6156;4.2035,-1.1803,-.3526;2.556,1.4698,.4344;-.6092,.1378,.1669;-1.9978,.3581,-.2021;6.5961,-1.7351,-1.5705;-2.5634,1.3251,-.9652;-4.0996,-.1033,-.2056;-3.9472,1.0284,-.9726;3.6955,-1.1137,1.7555;1.6138,-1.5119,-.1196;1.4357,-.9659,1.5856;3.9707,-.6315,-1.2715;3.9714,-2.2394,-.5046;-.4703,-.7375,.8236;7.6892,-1.7199,-1.5621;6.2477,-1.1594,-2.4319;6.2642,-2.7726,-1.6617;-2.0676,2.1466,-1.4622;-4.7311,1.5761,-1.4766; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 12 16 10 13 13 15 18 9 9 8 11 13 14 18 11 12 20 21 22 23 24 15 25 17 26 27 28 19 29 19 30 1.8116 1.8078 1.4456 1.3746 1.2227 1.345 1.3587 1.2664 1.2665 1.3393 1.4227 1.3713 1.2941 1.3961 1.5184 1.522 1.0966 1.094 1.0958 1.0953 1.0948 1.4536 1.103 1.3555 1.0932 1.0931 1.0931 1.4153 1.0806 1.3756 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 15 8 8 11 7 5 5 6 2 2 2 11 11 12 7 7 7 10 10 21 1 1 1 10 10 23 2 2 3 8 8 15 4 4 14 1 1 1 26 26 27 15 15 19 4 4 9 17 17 18 1 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 13 18 11 13 13 14 6 18 18 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 3 7 7 15 25 25 14 17 17 26 27 28 27 28 28 19 29 29 9 19 19 18 30 30 98.475 108.9367 105.477 124.2417 122.7638 112.6582 113.6347 120.1446 119.9268 119.9287 104.9881 108.6068 108.9699 113.0255 110.1668 110.8441 101.7514 112.5588 109.4422 113.7482 108.4342 110.5058 110.4125 107.9314 108.9044 110.5649 110.1173 108.8537 123.6114 108.2472 128.1376 121.9749 124.9556 113.06 116.8052 112.6794 130.5153 109.2295 110.4169 110.4148 108.5072 108.5075 109.7161 105.1518 127.577 127.2713 115.5122 110.558 133.9298 106.1338 127.2487 126.6175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 12 13 13 13 10 10 18 18 15 15 11 13 8 8 8 13 13 13 8 8 11 11 7 7 5 5 6 6 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 8 8 25 25 4 4 14 14 15 15 29 29 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 16 16 16 10 10 10 13 13 15 15 18 18 8 8 11 11 11 11 11 11 13 13 13 13 14 14 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 10 23 24 26 27 28 11 12 20 3 7 14 17 9 19 14 14 10 21 22 10 21 22 2 3 2 3 15 25 4 19 4 19 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 4 17 4 17 19 29 19 29 18 30 18 30 17 30 17 30 179.9988 -59.0462 58.9775 -179.9378 60.8165 -60.693 -16.7392 104.4176 -134.7359 -172.2299 8.4332 -179.9921 0.0085 -179.973 -0.0029 22.8491 -149.9986 172.5386 50.4089 -72.8825 -13.9759 -136.1056 100.603 177.7902 -1.5077 4.1939 -175.1039 -179.9789 1.2254 179.9515 -0.0096 -0.059 179.9798 17.9359 139.2426 -97.3864 -100.2729 21.0338 144.4048 135.1185 -103.5748 19.7962 64.2828 -55.0897 -175.4208 -179.6396 60.9879 -59.3432 -55.4005 -174.7731 64.8958 179.9827 -0.0181 -1.09 178.9092 -0.0105 179.9972 179.9903 -0.0021 0.0081 179.9942 -179.9995 -0.0135 -0.0033 -179.9895 179.9592 -0.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 29 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00234 0.00279 0.00402 0.00420 0.00607 0.01640 0.01733 0.02060 0.02123 0.02206 0.02348 0.02551 0.02738 0.03548 0.03838 0.04275 0.04355 0.04582 0.04667 0.04849 0.05651 0.05952 0.05984 0.08132 0.08514 0.09588 0.09730 0.10217 0.11095 0.11496 0.13498 0.14663 0.15871 0.15976 0.15995 0.16010 0.16030 0.16538 0.20467 0.21042 0.22164 0.22733 0.23230 0.23923 0.24097 0.24900 0.24973 0.25028 0.25171 0.25258 0.25330 0.25741 0.29087 0.30819 0.31450 0.33011 0.33851 0.34106 0.34263 0.34316 0.34394 0.34410 0.34459 0.34475 0.35002 0.35564 0.35906 0.35952 0.37970 0.38499 0.41412 0.43704 0.45501 0.46604 0.47080 0.50511 0.52385 0.53285 0.59318 0.74155 0.75479 0.77570 0.93845 -1.17694299e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.47370 3.45441 2.75385 2.55687 2.28131 2.57874 2.56029 2.34359 2.33770 2.53559 2.75923 2.63428 2.44064 2.66910 2.91678 2.86791 2.06604 2.07286 2.06507 2.06798 2.06896 2.72661 2.05908 2.61337 2.06267 2.06376 2.06411 2.66767 2.03921 2.59528 2.03846 1.73144 1.94229 1.85139 2.22881 2.07729 1.96508 2.07242 2.17888 2.03569 2.06861 1.83164 1.92002 1.86058 1.98143 1.93147 1.93233 1.76396 1.92939 1.94627 1.96761 1.95044 1.90370 1.94419 1.91991 1.89619 1.91812 1.88849 1.89590 2.16699 1.88779 2.22841 2.06971 2.17659 2.03689 2.01982 1.92247 2.34089 1.86136 1.93593 1.93615 1.90320 1.90542 1.92045 1.86089 2.19568 2.22661 2.04859 1.94970 2.28490 1.84033 2.23987 2.20298 2.95409 -1.19774 0.87549 3.13822 1.06799 -1.07193 0.20635 2.34391 -1.84327 3.06232 -0.08168 -3.13975 0.00007 -3.14154 -0.00005 0.07849 3.04107 -3.10664 1.08922 -1.03177 0.20440 -1.88292 2.27927 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-0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 3.47370 3.45441 2.75385 2.55687 2.28131 2.57874 2.56029 2.34359 2.33770 2.53559 2.75923 2.63428 2.44064 2.66910 2.91678 2.86791 2.06604 2.07286 2.06507 2.06798 2.06896 2.72661 2.05908 2.61337 2.06267 2.06376 2.06411 2.66767 2.03921 2.59528 2.03846 1.73144 1.94229 1.85139 2.22881 2.07729 1.96508 2.07243 2.17888 2.03569 2.06861 1.83164 1.92002 1.86058 1.98143 1.93147 1.93233 1.76395 1.92939 1.94627 1.96761 1.95044 1.90370 1.94419 1.91991 1.89619 1.91812 1.88849 1.89590 2.16699 1.88779 2.22841 2.06971 2.17659 2.03689 2.01982 1.92247 2.34089 1.86136 1.93593 1.93615 1.90320 1.90542 1.92045 1.86089 2.19568 2.22661 2.04859 1.94970 2.28490 1.84033 2.23987 2.20298 2.95408 -1.19774 0.87549 3.13822 1.06798 -1.07193 0.20636 2.34392 -1.84327 3.06231 -0.08169 -3.13975 0.00006 -3.14154 -0.00005 0.07849 3.04107 -3.10663 1.08923 -1.03177 0.20441 -1.88291 2.27927 -3.07772 0.06136 -0.08931 3.04976 3.13514 -0.00634 3.14157 0.00011 0.00005 -3.14141 -0.23502 1.82473 -2.30687 -2.33227 -0.27252 1.87907 1.76566 -2.45778 -0.30619 1.10300 -1.02940 -3.09701 -3.13377 1.01702 -1.05059 -0.94898 -3.08137 1.13420 3.13673 -0.00254 -0.00498 3.13895 -0.00005 3.14150 3.13930 -0.00232 0.00002 3.14159 -3.14154 0.00003 0.00002 -3.14155 3.14149 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.704188e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 12 16 10 13 13 15 18 9 9 8 11 13 14 18 11 12 20 21 22 23 24 15 25 17 26 27 28 19 29 19 30 1.8382 1.828 1.4573 1.353 1.2072 1.3646 1.3548 1.2402 1.2371 1.3418 1.4601 1.394 1.2915 1.4124 1.5435 1.5176 1.0933 1.0969 1.0928 1.0943 1.0948 1.4429 1.0896 1.3829 1.0915 1.0921 1.0923 1.4117 1.0791 1.3734 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 15 8 8 11 7 5 5 6 2 2 2 11 11 12 7 7 7 10 10 21 1 1 1 10 10 23 2 2 3 8 8 15 4 4 14 1 1 1 26 26 27 15 15 19 4 4 9 17 17 18 1 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 13 18 11 13 13 14 6 18 18 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 3 7 7 15 25 25 14 17 17 26 27 28 27 28 28 19 29 29 9 19 19 18 30 30 99.2041 111.2852 106.0768 127.7015 119.02 112.5906 118.7412 124.8409 116.6365 118.5226 104.945 110.0088 106.6035 113.5276 110.6648 110.7145 101.0672 110.546 111.5129 112.7356 111.7521 109.0742 111.394 110.003 108.6439 109.9004 108.2024 108.6273 124.1593 108.1622 127.6783 118.5854 124.7097 116.7049 115.7273 110.1492 134.1234 106.6479 110.9204 110.933 109.0452 109.1725 110.0335 106.6213 125.8031 127.5756 117.3756 111.7094 130.915 105.4433 128.3351 126.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 12 13 13 13 10 10 18 18 15 15 11 13 8 8 8 13 13 13 8 8 11 11 7 7 5 5 6 6 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 8 8 25 25 4 4 14 14 15 15 29 29 4 4 9 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 12 12 12 16 16 16 10 10 10 13 13 15 15 18 18 8 8 11 11 11 11 11 11 13 13 13 13 14 14 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 10 23 24 26 27 28 11 12 20 3 7 14 17 9 19 14 14 10 21 22 10 21 22 2 3 2 3 15 25 4 19 4 19 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 4 17 4 17 19 29 19 29 18 30 18 30 17 30 17 169.2567 -68.6254 50.1621 179.807 61.1912 -61.4169 11.8229 134.2961 -105.6118 175.4577 -4.68 -179.8942 0.0037 -179.9971 -0.003 4.4971 174.2406 -177.9971 62.408 -59.1163 11.7115 -107.8833 130.5923 -176.3405 3.5155 -5.1173 174.7387 179.6302 -0.3629 179.9988 0.0061 0.0031 -179.9896 -13.4652 104.5497 -132.1734 -133.6285 -15.6136 107.6633 101.1652 -140.82 -17.5431 63.197 -58.9802 -177.4455 -179.5522 58.2706 -60.1947 -54.3724 -176.5497 64.9851 179.7213 -0.1453 -0.2851 179.8483 -0.0031 179.9949 179.8689 -0.1331 0.0012 179.9999 -179.9968 0.0019 0.0011 -179.9976 179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1890999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9787,-1.0082,-.0347;3.6473,.7897,.9202;2.5323,2.6809,.268;-2.8983,-.521,.2725;-6.3585,-.5656,-.2309;-5.0322,-1.8973,.9032;1.5531,.5635,.2036;.3391,.9217,-.2342;-5.1982,-.8799,.1674;3.3991,-.6307,.8167;1.8991,-.7536,.6156;4.2035,-1.1803,-.3526;2.556,1.4698,.4344;-.6092,.1378,.1669;-1.9978,.3581,-.2021;6.5961,-1.7351,-1.5705;-2.5634,1.3251,-.9652;-4.0996,-.1033,-.2056;-3.9472,1.0284,-.9726;3.6955,-1.1137,1.7555;1.6138,-1.5119,-.1196;1.4357,-.9659,1.5856;3.9707,-.6315,-1.2715;3.9714,-2.2394,-.5046;-.4703,-.7375,.8236;7.6892,-1.7199,-1.5621;6.2477,-1.1594,-2.4319;6.2642,-2.7726,-1.6617;-2.0676,2.1466,-1.4622;-4.7311,1.5761,-1.4766; 0.000000 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3.579898 2.404117 3.451338 5.580520 4.134046 6.391044 4.730550 1.453583 0.000000 1.807830 4.612334 6.276592 9.747529 13.076082 11.889611 5.819179 6.927794 11.952287 4.139956 5.272967 2.741463 5.532939 7.644780 8.950370 0.000000 8.903796 6.512617 5.415269 2.247698 4.303107 4.468753 4.346458 3.020198 3.617593 6.523169 5.170477 7.241771 5.309244 2.551515 1.355476 9.676138 0.000000 10.120286 7.879044 7.208201 1.358740 2.305860 2.305996 5.706583 4.555601 1.396123 7.586419 6.089471 8.373948 6.868861 3.518491 2.151852 10.905215 2.230970 0.000000 10.175996 7.830460 6.801012 2.247466 2.984179 3.640820 5.643835 4.350746 2.550727 7.740952 6.314834 8.467388 6.668290 3.637839 2.200712 10.915841 1.415270 1.375594 0.000000 2.903265 2.079178 4.238476 6.784451 10.262997 8.804158 3.132295 4.400816 9.037401 1.096580 2.157799 2.169467 3.117409 4.756085 6.197746 4.456669 7.247329 8.101259 8.392972 0.000000 4.394687 3.242479 4.309692 4.636235 8.029037 6.735278 2.101292 2.749619 6.847272 2.200106 1.094045 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-0.001090487 0.001162848 0.000400090 -0.002292640 -0.006551770 -0.001174243 -0.003831639 -0.000814872 0.000440025 -0.001684713 0.000312619 0.000793760 0.001977995 0.007111373 -0.007217034 -0.001165593 0.001173802 0.002380527 0.000181348 -0.000576681 -0.000493267 0.000251206 -0.000019620 -0.000988594 0.000276157 -0.001632252 0.001042268 -0.000340374 -0.001572395 0.001082865 0.044284732 0.011557418 4 -1326.13617267 PT40118.100S 2021-11-12T00:14:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.053047 -0.487660 -0.529904 -0.455565 -0.437798 -0.431362 -0.308111 -0.285129 0.263911 0.098392 -0.064512 -0.321972 0.801892 0.099684 0.347284 -0.468055 -0.117260 0.560855 -0.077164 0.159032 0.173183 0.167359 0.155404 0.162375 0.152627 0.156028 0.152126 0.151447 0.161570 0.168278 -0.00000 -19.14642 -14.58434 -14.43168 -14.40512 -10.35687 -10.30498 -10.28638 -10.28011 -10.25633 -10.25370 -10.23308 -10.22904 -10.21962 -10.21155 -7.94139 -5.90662 -5.90299 -5.89583 -1.23204 -1.15560 -1.13702 -1.05507 -1.04913 -1.03711 -0.89016 -0.84875 -0.83312 -0.82667 -0.78161 -0.74809 -0.71523 -0.66808 -0.65125 -0.64169 -0.61251 -0.58388 -0.58005 -0.56740 -0.54859 -0.54802 -0.53361 -0.51499 -0.51073 -0.49635 -0.48294 -0.47648 -0.46003 -0.44514 -0.44481 -0.44083 -0.43569 -0.43323 -0.42492 -0.41672 -0.41017 -0.39107 -0.38208 -0.36413 -0.32468 -0.32158 -0.32090 -0.31432 -0.31267 -0.30991 -0.30209 -0.30084 -0.29778 -0.23393 -0.23209 -0.10572 -0.05042 0.02754 0.03154 0.04474 0.05839 0.08159 0.08374 0.08993 0.10408 0.11213 0.11661 0.12031 0.13431 0.14049 0.15140 0.15734 0.15900 0.16897 0.17290 0.18114 0.19608 0.20180 0.21029 0.22297 0.23692 0.24751 0.26770 0.29063 0.29834 0.32776 0.34546 0.35249 0.36182 0.37727 0.38874 0.38974 0.40156 0.42704 0.43458 0.45723 0.48190 0.49177 0.49632 0.51161 0.51868 0.52778 0.53054 0.53643 0.54015 0.55585 0.56917 0.57069 0.58035 0.58630 0.59270 0.59434 0.60195 0.60504 0.61241 0.63389 0.63934 0.66288 0.66799 0.69808 0.70017 0.72727 0.74726 0.75364 0.76878 0.77425 0.78217 0.79535 0.80329 0.80615 0.81221 0.81728 0.81936 0.83224 0.84096 0.84336 0.85371 0.85628 0.87392 0.87994 0.88752 0.89347 0.89988 0.90594 0.90935 0.91329 0.92546 0.94115 0.97124 0.97324 0.97428 0.98328 0.99042 0.99169 1.00663 1.01421 1.01832 1.02721 1.04439 1.05654 1.07378 1.09843 1.12883 1.13656 1.15995 1.17253 1.19875 1.21120 1.21945 1.25821 1.27084 1.29072 1.29680 1.29931 1.31142 1.31634 1.31815 1.34650 1.36839 1.37916 1.39221 1.42749 1.44518 1.45682 1.45840 1.46192 1.48258 1.49498 1.52917 1.54394 1.55272 1.58172 1.60626 1.63252 1.65852 1.67065 1.70843 1.72794 1.73571 1.75981 1.76309 1.77739 1.79048 1.79578 1.80518 1.81404 1.82036 1.83243 1.83983 1.84272 1.86246 1.87240 1.88779 1.89858 1.90023 1.91083 1.94670 1.95840 1.96755 1.97921 1.99139 2.01834 2.02661 2.03129 2.04917 2.05603 2.06421 2.06803 2.07575 2.07746 2.08884 2.11338 2.12870 2.13303 2.14431 2.14698 2.15533 2.17239 2.18987 2.21435 2.23411 2.24337 2.27110 2.30297 2.32076 2.33658 2.34238 2.34958 2.36664 2.37199 2.38794 2.40685 2.42050 2.43681 2.44170 2.47384 2.49210 2.51497 2.53427 2.54230 2.55639 2.57269 2.59780 2.61021 2.61680 2.62692 2.64449 2.65139 2.66816 2.68168 2.69160 2.71802 2.72263 2.74137 2.75128 2.80288 2.80997 2.81153 2.81229 2.82120 2.83209 2.86081 2.87051 2.87125 2.91249 2.92010 2.92652 2.96366 3.03575 3.03902 3.07161 3.13455 3.15941 3.16663 3.24441 3.25769 3.27790 3.30214 3.35158 3.36362 3.40159 3.41792 3.42432 3.48195 3.54512 3.66902 3.71198 3.82737 3.83147 3.94006 4.00140 4.01644 4.05659 4.10181 4.15888 4.27147 4.32722 4.34725 4.41156 4.42299 4.52853 4.57588 4.64603 4.73341 4.75382 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 S O O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.048344 -0.493024 -0.515934 -0.467605 -0.438576 -0.434989 -0.341174 -0.268522 0.325338 0.123496 -0.053117 -0.340611 0.816693 0.073545 0.346436 -0.466075 -0.132803 0.535098 -0.079442 0.162514 0.165904 0.174117 0.160871 0.167602 0.150298 0.157550 0.154901 0.153983 0.151544 0.163637 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0913 -4.8452 -0.2642 7.0333 -152.6325 -124.5211 -110.6808 -48.6699 -5.6569 2.7141 -23.3543 4.7570 18.5974 -48.6699 -5.6569 2.7141 140.8998 -6.4725 43.2996 -39.8063 -6.1146 -24.9821 -47.5994 2.1187 12.0535 24.0061 -14015.7241 -1356.1306 -215.4101 -984.2196 -269.4928 -28.3706 -46.2881 117.7069 -48.8396 -2263.2682 -2034.9438 -242.2662 96.5481 30.4160 83.6076 0 -1326.1361727 3.075E-9 1.089E-6 -17.3633841,3.5367009,13.8266832,-36.1848616,-4.2057821,2.0178843 C01 [X(C10H11N3O5S1)] 2.0030825 -1.9062384 -0.103946 -0.000000222 -0.000001664 -0.000001386 0.000000358 -0.000000978 -0.000001198 0.000000976 -0.000000445 -0.000001417 -0.000000055 0.000001296 0.000001287 0.000000055 0.000002272 0.000002258 -0.000000545 0.000001992 0.000002404 0.000000560 -0.000000375 -0.000000386 0.000000277 0.000000391 -0.000000213 -0.000000298 0.000002172 0.000002042 0.000000278 -0.000000261 -0.000000754 -0.000000044 -0.000000101 -0.000000188 -0.000000263 -0.000001267 -0.000000735 0.000000960 -0.000000107 -0.000001130 0.000000152 0.000000623 0.000000393 0.000000192 0.000001049 0.000000688 -0.000000884 -0.000002233 -0.000001161 0.000000589 0.000001201 0.000000442 0.000000079 0.000001635 0.000001481 0.000000530 0.000001608 0.000000954 0.000000421 -0.000000395 -0.000000755 -0.000000443 -0.000000441 0.000000052 0.000000107 0.000000203 0.000000137 -0.000000597 -0.000001478 -0.000000708 -0.000000661 -0.000001073 -0.000000336 -0.000000129 0.000000603 0.000000605 -0.000000766 -0.000002558 -0.000001518 -0.000001148 -0.000002515 -0.000001112 -0.000001036 -0.000002036 -0.000000749 0.000000895 0.000001037 0.000000006 0.000000662 0.000001846 0.000000997 274.1890999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1765,-.7518,-.1919;3.6082,1.0437,.1076;2.2141,2.8068,-.157;-3.0339,-.6577,-.0233;-6.4916,-.4645,-.28;-5.1647,-2.1969,-.0365;1.4224,.6334,.1703;.1276,.9627,.0463;-5.3719,-.9833,-.157;3.4959,-.3728,.4311;1.9998,-.7055,.2481;4.4112,-1.1847,-.4668;2.3899,1.6259,.0216;-.7576,.0225,.0727;-2.1495,.3812,-.0528;6.9601,-2.1029,-1.1417;-2.8255,1.5781,-.2042;-4.2644,-.1067,-.1569;-4.1992,1.2603,-.2717;3.7892,-.4782,1.479;1.7996,-1.2652,-.6737;1.6023,-1.2645,1.0988;4.1447,-1.0215,-1.5156;4.2698,-2.2444,-.2308;-.5333,-1.0379,.1842;8.0388,-1.9573,-1.0606;6.6725,-2.0574,-2.1943;6.6972,-3.0772,-.7237;-2.3729,2.5563,-.2582;-5.0362,1.9308,-.3884; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1890999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1765,-.7518,-.1919;3.6082,1.0436,.1076;2.2141,2.8068,-.157;-3.0339,-.6577,-.0233;-6.4916,-.4645,-.28;-5.1647,-2.1969,-.0365;1.4224,.6334,.1703;.1276,.9627,.0463;-5.3719,-.9833,-.157;3.4959,-.3728,.4311;1.9998,-.7055,.2481;4.4112,-1.1847,-.4668;2.3899,1.6259,.0216;-.7576,.0225,.0727;-2.1495,.3812,-.0528;6.9601,-2.1029,-1.1417;-2.8255,1.5781,-.2042;-4.2644,-.1067,-.1569;-4.1992,1.2603,-.2717;3.7892,-.4782,1.479;1.7996,-1.2652,-.6737;1.6023,-1.2645,1.0988;4.1447,-1.0215,-1.5156;4.2698,-2.2444,-.2308;-.5333,-1.0379,.1842;8.0388,-1.9573,-1.0606;6.6725,-2.0574,-2.1943;6.6972,-3.0772,-.7237;-2.3729,2.5563,-.2582;-5.0362,1.9308,-.3884; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 12 16 10 13 13 15 18 9 9 8 11 13 14 18 11 12 20 21 22 23 24 15 25 17 26 27 28 19 29 19 30 1.8382 1.828 1.4573 1.353 1.2072 1.3646 1.3548 1.2402 1.2371 1.3418 1.4601 1.394 1.2915 1.4124 1.5435 1.5176 1.0933 1.0969 1.0928 1.0943 1.0948 1.4429 1.0896 1.3829 1.0915 1.0921 1.0923 1.4117 1.0791 1.3734 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 10 15 8 8 11 7 5 5 6 2 2 2 11 11 12 7 7 7 10 10 21 1 1 1 10 10 23 2 2 3 8 8 15 4 4 14 1 1 1 26 26 27 15 15 19 4 4 9 17 17 18 1 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 13 18 11 13 13 14 6 18 18 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 3 7 7 15 25 25 14 17 17 26 27 28 27 28 28 19 29 29 9 19 19 18 30 30 99.2041 111.2852 106.0768 127.7015 119.02 112.5906 118.7412 124.8409 116.6365 118.5226 104.945 110.0088 106.6035 113.5276 110.6648 110.7145 101.0672 110.546 111.5129 112.7356 111.7521 109.0742 111.394 110.003 108.6439 109.9004 108.2024 108.6273 124.1593 108.1622 127.6783 118.5854 124.7097 116.7049 115.7273 110.1492 134.1234 106.6479 110.9204 110.933 109.0452 109.1725 110.0335 106.6213 125.8031 127.5756 117.3756 111.7094 130.915 105.4433 128.3351 126.2215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 12 12 12 13 13 13 10 10 18 18 15 15 11 13 8 8 8 13 13 13 8 8 11 11 7 7 5 5 6 6 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 8 8 25 25 4 4 14 14 15 15 29 29 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 16 16 16 10 10 10 13 13 15 15 18 18 8 8 11 11 11 11 11 11 13 13 13 13 14 14 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 10 23 24 26 27 28 11 12 20 3 7 14 17 9 19 14 14 10 21 22 10 21 22 2 3 2 3 15 25 4 19 4 19 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 4 17 4 17 19 29 19 29 18 30 18 30 17 30 17 30 169.2567 -68.6254 50.1621 179.807 61.1912 -61.4169 11.8229 134.2961 -105.6118 175.4577 -4.68 -179.8942 0.0037 -179.9971 -0.003 4.4971 174.2406 -177.9971 62.408 -59.1163 11.7115 -107.8833 130.5923 -176.3405 3.5155 -5.1173 174.7387 179.6302 -0.3629 179.9988 0.0061 0.0031 -179.9896 -13.4652 104.5497 -132.1734 -133.6285 -15.6136 107.6633 101.1652 -140.82 -17.5431 63.197 -58.9802 -177.4455 -179.5522 58.2706 -60.1947 -54.3724 -176.5497 64.9851 179.7213 -0.1453 -0.2851 179.8483 -0.0031 179.9949 179.8689 -0.1331 0.0012 179.9999 -179.9968 0.0019 0.0011 -179.9976 179.9942 -0.0046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00216 0.00390 0.00421 0.00423 0.00491 0.00676 0.01072 0.01231 0.01304 0.01590 0.02210 0.02373 0.03294 0.03734 0.04149 0.04202 0.04357 0.04593 0.04757 0.04785 0.04878 0.05262 0.06080 0.07003 0.07222 0.07895 0.08084 0.09062 0.09244 0.09527 0.10156 0.10830 0.11666 0.11877 0.12002 0.12609 0.13867 0.14596 0.14999 0.16709 0.17806 0.18691 0.19221 0.19811 0.20818 0.21496 0.21906 0.22211 0.22735 0.23943 0.24568 0.25688 0.26482 0.27463 0.27859 0.28554 0.31143 0.32731 0.33127 0.33439 0.33647 0.34044 0.34224 0.34265 0.34509 0.34577 0.35039 0.35136 0.35179 0.37459 0.37957 0.38215 0.38878 0.39703 0.41321 0.43917 0.44929 0.51065 0.52192 0.58155 0.70880 0.73455 0.88236 Angle between quadratic step and forces= 77.11 degrees. 1 2 0.00000509 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 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 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 3.47370 3.45441 2.75385 2.55687 2.28131 2.57874 2.56029 2.34359 2.33770 2.53559 2.75923 2.63428 2.44064 2.66910 2.91678 2.86791 2.06604 2.07286 2.06507 2.06798 2.06896 2.72661 2.05908 2.61337 2.06267 2.06376 2.06411 2.66767 2.03921 2.59528 2.03846 1.73144 1.94229 1.85139 2.22881 2.07729 1.96508 2.07242 2.17888 2.03569 2.06861 1.83164 1.92002 1.86058 1.98143 1.93147 1.93233 1.76396 1.92939 1.94627 1.96761 1.95044 1.90370 1.94419 1.91991 1.89619 1.91812 1.88849 1.89590 2.16699 1.88779 2.22841 2.06971 2.17659 2.03689 2.01982 1.92247 2.34089 1.86136 1.93593 1.93615 1.90320 1.90542 1.92045 1.86089 2.19568 2.22661 2.04859 1.94970 2.28490 1.84033 2.23987 2.20298 2.95409 -1.19774 0.87549 3.13822 1.06799 -1.07193 0.20635 2.34391 -1.84327 3.06232 -0.08168 -3.13975 0.00007 -3.14154 -0.00005 0.07849 3.04107 -3.10664 1.08922 -1.03177 0.20440 -1.88292 2.27927 -3.07772 0.06136 -0.08931 3.04977 3.13514 -0.00633 3.14157 0.00011 0.00005 -3.14141 -0.23501 1.82474 -2.30686 -2.33226 -0.27251 1.87908 1.76566 -2.45777 -0.30618 1.10300 -1.02940 -3.09701 -3.13378 1.01701 -1.05060 -0.94898 -3.08137 1.13420 3.13673 -0.00254 -0.00498 3.13894 -0.00005 3.14150 3.13930 -0.00232 0.00002 3.14159 -3.14154 0.00003 0.00002 -3.14155 3.14149 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.47370 3.45441 2.75385 2.55687 2.28131 2.57874 2.56029 2.34359 2.33770 2.53559 2.75923 2.63428 2.44064 2.66910 2.91678 2.86791 2.06604 2.07286 2.06507 2.06798 2.06896 2.72661 2.05908 2.61337 2.06267 2.06376 2.06411 2.66767 2.03921 2.59528 2.03846 1.73144 1.94229 1.85139 2.22881 2.07729 1.96508 2.07243 2.17888 2.03569 2.06861 1.83164 1.92002 1.86058 1.98143 1.93147 1.93233 1.76395 1.92939 1.94627 1.96761 1.95044 1.90370 1.94419 1.91991 1.89619 1.91812 1.88849 1.89590 2.16699 1.88779 2.22841 2.06971 2.17659 2.03688 2.01982 1.92247 2.34089 1.86136 1.93593 1.93615 1.90320 1.90542 1.92045 1.86089 2.19568 2.22661 2.04859 1.94970 2.28490 1.84033 2.23987 2.20298 2.95408 -1.19774 0.87549 3.13822 1.06799 -1.07193 0.20635 2.34391 -1.84327 3.06231 -0.08168 -3.13975 0.00007 -3.14154 -0.00005 0.07849 3.04107 -3.10663 1.08923 -1.03177 0.20441 -1.88292 2.27927 -3.07772 0.06136 -0.08931 3.04976 3.13514 -0.00633 3.14157 0.00011 0.00005 -3.14141 -0.23502 1.82473 -2.30686 -2.33226 -0.27251 1.87907 1.76566 -2.45777 -0.30619 1.10300 -1.02940 -3.09701 -3.13378 1.01702 -1.05059 -0.94898 -3.08137 1.13420 3.13673 -0.00253 -0.00497 3.13895 -0.00005 3.14150 3.13930 -0.00232 0.00002 3.14159 -3.14154 0.00003 0.00002 -3.14155 3.14149 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.185547e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 12 16 10 13 13 15 18 9 9 8 11 13 14 18 11 12 20 21 22 23 24 15 25 17 26 27 28 19 29 19 30 1.8382 1.828 1.4573 1.353 1.2072 1.3646 1.3548 1.2402 1.2371 1.3418 1.4601 1.394 1.2915 1.4124 1.5435 1.5176 1.0933 1.0969 1.0928 1.0943 1.0948 1.4429 1.0896 1.3829 1.0915 1.0921 1.0923 1.4117 1.0791 1.3734 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 15 8 8 11 7 5 5 6 2 2 2 11 11 12 7 7 7 10 10 21 1 1 1 10 10 23 2 2 3 8 8 15 4 4 14 1 1 1 26 26 27 15 15 19 4 4 9 17 17 18 1 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 13 18 11 13 13 14 6 18 18 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 3 7 7 15 25 25 14 17 17 26 27 28 27 28 28 19 29 29 9 19 19 18 30 30 99.2041 111.2852 106.0768 127.7015 119.02 112.5906 118.7412 124.8409 116.6365 118.5226 104.945 110.0088 106.6035 113.5276 110.6648 110.7145 101.0672 110.546 111.5129 112.7356 111.7521 109.0742 111.394 110.003 108.6439 109.9004 108.2024 108.6273 124.1593 108.1622 127.6783 118.5854 124.7097 116.7049 115.7273 110.1492 134.1234 106.6479 110.9204 110.933 109.0452 109.1725 110.0335 106.6213 125.8031 127.5756 117.3756 111.7094 130.915 105.4433 128.3351 126.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 12 13 13 13 10 10 18 18 15 15 11 13 8 8 8 13 13 13 8 8 11 11 7 7 5 5 6 6 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 8 8 25 25 4 4 14 14 15 15 29 29 4 4 9 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 12 12 12 16 16 16 10 10 10 13 13 15 15 18 18 8 8 11 11 11 11 11 11 13 13 13 13 14 14 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 10 23 24 26 27 28 11 12 20 3 7 14 17 9 19 14 14 10 21 22 10 21 22 2 3 2 3 15 25 4 19 4 19 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 4 17 4 17 19 29 19 29 18 30 18 30 17 30 17 169.2567 -68.6254 50.1621 179.807 61.1912 -61.4169 11.8229 134.2961 -105.6118 175.4577 -4.68 -179.8942 0.0037 -179.9971 -0.003 4.4971 174.2406 -177.9971 62.408 -59.1163 11.7115 -107.8833 130.5923 -176.3405 3.5155 -5.1173 174.7387 179.6302 -0.3629 179.9988 0.0061 0.0031 -179.9896 -13.4652 104.5497 -132.1734 -133.6285 -15.6136 107.6633 101.1652 -140.82 -17.5431 63.197 -58.9802 -177.4455 -179.5522 58.2706 -60.1947 -54.3724 -176.5497 64.9851 179.7213 -0.1453 -0.2851 179.8483 -0.0031 179.9949 179.8689 -0.1331 0.0012 179.9999 -179.9968 0.0019 0.0011 -179.9976 179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 3.147962 0.000000 5.325980 2.263269 0.000000 9.212357 6.857716 6.289782 0.000000 12.671655 10.219134 9.300849 3.472650 0.000000 11.433929 9.353370 8.916188 2.628685 2.195743 0.000000 4.964971 2.224810 2.336201 4.643565 8.002511 7.172412 0.000000 6.291662 3.482054 2.792072 3.553186 6.779189 6.164276 1.341779 0.000000 11.550756 9.209811 8.480113 2.364404 1.240177 1.237056 6.991693 5.837192 0.000000 2.778031 1.457275 3.478377 6.551713 10.013187 8.862922 2.319389 3.643726 8.908199 0.000000 4.200051 2.380373 3.542114 5.041197 8.511236 7.323617 1.460122 2.515665 7.388056 1.543494 0.000000 1.838204 2.437277 4.566805 7.476881 10.928202 9.638897 3.555853 4.819099 9.790114 1.517631 2.560419 0.000000 4.476339 1.353035 1.207219 5.885027 9.129162 8.466934 1.393999 2.357617 8.190553 2.320751 2.374652 3.496251 0.000000 6.982169 4.483709 4.078691 2.377686 5.765496 4.935661 2.266055 1.291529 4.728282 4.286778 2.857252 5.335258 3.532675 0.000000 8.403862 5.797881 4.993532 1.364611 4.429542 3.967160 3.587757 2.352260 3.500952 5.716012 4.299776 6.757698 4.707518 1.442857 0.000000 1.827995 4.764166 6.899310 10.159688 13.578523 12.175464 6.314637 7.582373 12.421845 4.179466 5.337531 2.792045 6.012033 8.096621 9.504829 0.000000 9.298600 6.463346 5.187394 2.252733 4.197450 4.444203 4.367783 3.026923 3.612120 6.645989 5.357498 7.750606 5.220453 2.602447 1.382935 10.496997 0.000000 10.460852 7.960589 7.103490 1.354845 2.259121 2.279014 5.744116 4.524894 1.412427 7.787064 6.305776 8.747841 6.878468 3.516723 2.172959 11.443114 2.216179 0.000000 10.569315 7.819635 6.598156 2.257933 2.868773 3.597162 5.673765 4.348721 2.534154 7.897828 6.524003 8.952989 6.605767 3.673654 2.241024 11.687572 1.411672 1.373361 0.000000 2.926781 2.056573 3.993615 6.988804 10.430226 9.242458 2.924022 4.187598 9.319746 1.093303 2.183742 2.161549 2.917117 4.785551 6.192984 4.422965 7.128508 8.226463 8.360782 0.000000 4.433111 3.035195 4.125616 4.914755 8.339124 7.055218 2.111726 2.877093 7.195658 2.212300 1.096912 2.621022 3.031601 2.958869 4.323420 5.248942 5.449476 6.195313 6.521218 3.035162 0.000000 4.780408 3.214625 4.304332 4.808433 8.249363 6.924587 2.120471 2.871003 7.091908 2.196980 1.092789 3.216806 3.183612 2.877176 4.255602 5.867663 5.420631 6.110232 6.473822 2.354909 1.783495 0.000000 2.439827 2.680998 4.497756 7.341076 10.722351 9.499207 3.604420 4.744872 9.613201 2.152062 2.794869 1.094327 3.528645 5.257892 6.612472 3.039016 7.553922 8.567185 8.739317 3.064191 2.503515 3.654888 0.000000 2.421664 3.371002 5.454056 7.476965 10.907781 9.436678 4.068196 5.245968 9.724165 2.130719 2.784017 1.094849 4.310141 5.523238 6.937828 2.843812 8.059530 8.798222 9.165693 2.504810 2.693865 3.137535 1.778097 0.000000 6.726367 4.635763 4.737750 2.537835 6.003850 4.779354 2.572551 2.111390 4.850966 4.091111 2.555581 4.989340 3.958164 1.089618 2.163828 7.683972 3.499797 3.860674 4.350725 4.546804 2.496052 2.334146 4.977290 4.969703 0.000000 2.382484 5.477364 7.579047 11.196870 14.627790 13.245379 7.211367 8.505250 13.476409 5.037306 6.304758 3.756221 6.776550 9.087427 10.501751 1.091517 11.457154 12.474438 12.678568 5.166914 6.289394 6.824417 4.030740 3.869915 8.710697 0.000000 2.441291 4.930072 6.905757 10.044210 13.397623 12.033102 6.355704 7.548307 12.262645 4.452127 5.443096 2.976441 6.067777 8.041879 9.400046 1.092093 10.362891 11.294809 11.528158 4.929549 5.165714 6.097581 2.814852 3.108508 7.656386 1.778211 0.000000 2.441593 5.216792 7.419031 10.051803 13.452458 11.914384 6.510845 7.750699 12.262526 4.346951 5.351198 2.978840 6.420913 8.112755 9.522352 1.092280 10.612437 11.371124 11.736736 4.479239 5.222273 5.706673 3.371654 2.613169 7.567252 1.779771 1.789700 0.000000 9.167339 6.180246 4.594954 3.289558 5.107739 5.516860 4.276197 2.980764 4.640323 6.595254 5.478697 7.750021 4.860871 3.023006 2.196136 10.468730 1.079106 3.267938 2.239460 7.085029 5.673336 5.678192 7.540655 8.195945 4.061766 11.376351 10.337047 10.687389 0.000000 11.530759 8.703900 7.306654 3.292777 2.804861 4.144629 6.611273 5.271702 2.942441 8.875459 7.540550 9.948141 7.443601 4.707477 3.293431 12.678694 2.246211 2.191012 1.078706 9.336888 7.551429 7.516000 9.709568 10.200925 5.423733 13.657429 12.500419 12.761851 2.738813 0.000000 0.9846381 0.0991026 0.0910704 1 -1326.13617267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.15D-14 1.08D-09 XBig12= 5.80D+02 2.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.15D-14 1.08D-09 XBig12= 1.06D+02 2.69D+00. 90 vectors produced by pass 2 Test12= 2.15D-14 1.08D-09 XBig12= 9.44D-01 1.32D-01. 90 vectors produced by pass 3 Test12= 2.15D-14 1.08D-09 XBig12= 9.07D-03 1.44D-02. 90 vectors produced by pass 4 Test12= 2.15D-14 1.08D-09 XBig12= 2.94D-05 6.53D-04. 78 vectors produced by pass 5 Test12= 2.15D-14 1.08D-09 XBig12= 3.23D-08 1.33D-05. 27 vectors produced by pass 6 Test12= 2.15D-14 1.08D-09 XBig12= 2.77D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 2.15D-14 1.08D-09 XBig12= 2.57D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 558 with 93 vectors. Isotropic polarizability for W= 0.000000 252.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8624.800S 2021-11-12T00:16:21.000 -19.14642 -14.58434 -14.43168 -14.40512 -10.35687 -10.30498 -10.28638 -10.28011 -10.25633 -10.25370 -10.23308 -10.22904 -10.21962 -10.21154 -7.94139 -5.90662 -5.90299 -5.89583 -1.23204 -1.15560 -1.13702 -1.05507 -1.04913 -1.03711 -0.89016 -0.84875 -0.83312 -0.82667 -0.78161 -0.74809 -0.71523 -0.66808 -0.65125 -0.64169 -0.61251 -0.58388 -0.58005 -0.56740 -0.54859 -0.54802 -0.53361 -0.51499 -0.51073 -0.49635 -0.48294 -0.47648 -0.46003 -0.44514 -0.44481 -0.44083 -0.43569 -0.43323 -0.42492 -0.41672 -0.41017 -0.39107 -0.38208 -0.36413 -0.32468 -0.32158 -0.32090 -0.31432 -0.31267 -0.30991 -0.30209 -0.30084 -0.29778 -0.23393 -0.23209 -0.10572 -0.05042 0.02754 0.03154 0.04474 0.05839 0.08159 0.08374 0.08993 0.10408 0.11213 0.11661 0.12031 0.13431 0.14049 0.15140 0.15734 0.15900 0.16897 0.17290 0.18114 0.19608 0.20180 0.21029 0.22297 0.23692 0.24751 0.26770 0.29063 0.29834 0.32776 0.34546 0.35249 0.36182 0.37727 0.38874 0.38974 0.40156 0.42704 0.43458 0.45723 0.48190 0.49177 0.49632 0.51161 0.51868 0.52778 0.53054 0.53643 0.54015 0.55585 0.56917 0.57069 0.58035 0.58630 0.59270 0.59434 0.60195 0.60504 0.61241 0.63389 0.63934 0.66288 0.66799 0.69808 0.70017 0.72727 0.74726 0.75364 0.76878 0.77425 0.78217 0.79535 0.80329 0.80615 0.81221 0.81728 0.81936 0.83224 0.84096 0.84336 0.85371 0.85628 0.87392 0.87994 0.88752 0.89347 0.89988 0.90594 0.90935 0.91329 0.92546 0.94115 0.97124 0.97324 0.97428 0.98328 0.99042 0.99169 1.00663 1.01421 1.01832 1.02721 1.04439 1.05654 1.07378 1.09843 1.12883 1.13656 1.15995 1.17253 1.19875 1.21119 1.21945 1.25821 1.27084 1.29072 1.29680 1.29931 1.31142 1.31634 1.31815 1.34650 1.36839 1.37916 1.39221 1.42749 1.44518 1.45682 1.45840 1.46192 1.48258 1.49498 1.52917 1.54394 1.55272 1.58172 1.60626 1.63252 1.65852 1.67065 1.70843 1.72794 1.73571 1.75981 1.76309 1.77739 1.79048 1.79578 1.80518 1.81404 1.82036 1.83243 1.83983 1.84272 1.86246 1.87240 1.88779 1.89858 1.90023 1.91083 1.94670 1.95840 1.96755 1.97921 1.99139 2.01834 2.02661 2.03129 2.04917 2.05603 2.06421 2.06803 2.07575 2.07746 2.08884 2.11338 2.12870 2.13303 2.14431 2.14698 2.15533 2.17239 2.18987 2.21435 2.23411 2.24337 2.27110 2.30297 2.32076 2.33658 2.34238 2.34958 2.36664 2.37199 2.38794 2.40685 2.42050 2.43681 2.44170 2.47384 2.49210 2.51497 2.53427 2.54230 2.55639 2.57269 2.59780 2.61021 2.61680 2.62692 2.64449 2.65139 2.66816 2.68168 2.69160 2.71802 2.72263 2.74137 2.75128 2.80288 2.80997 2.81153 2.81229 2.82120 2.83209 2.86081 2.87051 2.87125 2.91249 2.92010 2.92652 2.96366 3.03575 3.03902 3.07161 3.13455 3.15941 3.16663 3.24441 3.25769 3.27790 3.30214 3.35158 3.36362 3.40159 3.41792 3.42432 3.48195 3.54512 3.66902 3.71198 3.82737 3.83147 3.94006 4.00140 4.01644 4.05659 4.10181 4.15888 4.27147 4.32722 4.34725 4.41156 4.42299 4.52853 4.57588 4.64603 4.73341 4.75382 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 S O O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.048344 -0.493025 -0.515934 -0.467605 -0.438575 -0.434989 -0.341173 -0.268522 0.325337 0.123496 -0.053117 -0.340611 0.816694 0.073544 0.346436 -0.466074 -0.132803 0.535098 -0.079442 0.162514 0.165904 0.174117 0.160871 0.167602 0.150298 0.157550 0.154900 0.153983 0.151544 0.163637 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O N N N C C C C C C C C C C 0.048344 -0.493025 -0.515934 -0.467605 -0.438575 -0.434989 -0.341173 -0.268522 0.325337 0.286009 0.286905 -0.012137 0.816694 0.223842 0.346436 0.000359 0.018741 0.535098 0.084195 0.00000 429.994 32.461 218.614 7.639 -2.223 109.123 462.315 46.961 292.538 12.096 -6.861 132.315 -9.7134 -1.2644 -0.0002 0.0007 0.0026 4.8427 19.8137 29.2646 38.5011 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 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 19.6620 29.0618 38.4370 40.9925 56.4756 78.0830 91.6914 122.0758 144.5610 153.8445 176.3385 177.7179 187.7377 212.7266 242.6008 282.0431 300.3358 334.6332 377.9914 426.1502 456.8494 486.2713 570.7658 591.6318 594.7813 667.1038 680.2501 686.9567 709.1942 735.2925 744.0472 762.4025 771.9872 814.5873 827.3697 857.5172 898.5806 919.0928 923.5585 934.6192 985.9531 987.9383 995.7378 1006.2472 1043.7853 1048.8708 1073.0294 1106.7006 1144.7276 1195.1977 1218.2072 1226.0940 1241.1018 1252.7806 1285.1956 1286.9576 1295.3193 1366.7749 1370.0862 1379.3825 1388.3832 1411.4544 1424.9340 1444.9456 1471.9837 1475.9395 1486.3810 1519.2203 1535.0724 1580.4392 1617.3872 1657.7888 1849.8302 3048.4035 3059.1741 3062.8275 3092.8103 3116.0845 3121.7082 3150.2609 3154.1316 3162.2538 3289.0625 3302.5779 5.1180 5.9132 7.1826 4.1170 7.9243 5.7217 7.1401 3.8695 3.4135 8.4622 2.2030 8.8766 1.5606 6.3243 3.9595 9.3498 3.0788 6.0792 6.8339 6.2646 3.1018 8.8947 7.1877 5.2221 5.8500 4.0591 9.3211 5.2092 5.6148 12.1037 8.9088 4.5909 5.9152 12.2059 1.3116 4.1218 2.4654 1.7214 1.4546 1.5555 1.1937 5.4335 1.4153 4.3719 1.2523 2.0718 2.6702 2.4932 4.4390 1.1767 2.1233 3.8645 2.4648 1.4829 5.1376 1.4207 3.5537 2.4640 1.1828 1.4428 1.6158 2.1697 2.4178 3.7028 1.0552 1.1032 1.0517 1.2063 4.7131 12.8005 6.8593 6.9455 12.7127 1.0632 1.0358 1.0513 1.0888 1.1042 1.1062 1.1085 1.0895 1.1050 1.0950 1.1024 0.0012 0.0029 0.0063 0.0041 0.0149 0.0206 0.0354 0.0340 0.0420 0.1180 0.0404 0.1652 0.0324 0.1686 0.1373 0.4382 0.1636 0.4011 0.5753 0.6703 0.3814 1.2392 1.3796 1.0770 1.2193 1.0643 2.5413 1.4484 1.6639 3.8556 2.9058 1.5722 2.0770 4.7720 0.5290 1.7857 1.1729 0.8567 0.7310 0.8005 0.6837 3.1246 0.8268 2.6081 0.8039 1.3429 1.8114 1.7992 3.4272 0.9904 1.8566 3.4229 2.2369 1.3713 4.9998 1.3864 3.5131 2.7120 1.3082 1.6175 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