Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 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 208.1325999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;3;4;5;6;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.719,.929,.658;1.154,-2.191,.613;-2.384,-.242,-.474;-.037,-.522,-.466;2.188,.93,-.581;4.624,.028,.476;-2.317,.597,.731;-3.693,-.907,-.551;-3.463,1.605,.726;-4.806,.137,-.527;-1.302,-1.223,-.484;1.102,-1.079,.093;2.333,-.251,.017;3.501,-.714,.538;3.311,1.673,-.644;4.508,1.229,-.125;.018,.41,-.877;-1.324,1.092,.842;-2.46,-.07,1.613;-3.821,-1.674,.248;-3.746,-1.432,-1.533;-3.411,2.298,1.598;-3.363,2.221,-.198;-4.806,.766,-1.448;-5.778,-.409,-.494;-1.382,-1.936,-1.337;-1.374,-1.815,.458;3.529,-1.707,1.016;3.271,2.665,-1.125;5.398,1.876,-.204; g16 /usr/local/g16/l1.exe "/home/student/Silvia/morinamide_0/geom/Gau-1720584.inp" -scrdir="/home/student/Silvia/morinamide_0/geom/" NProcShared=48 Mem=54Gb 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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 9 10 12 7 8 11 11 12 17 13 15 14 16 9 18 19 10 20 21 22 23 24 25 26 27 13 14 28 16 29 30 1.428 1.428 1.2287 1.4698 1.4702 1.4605 1.4464 1.3857 1.0201 1.3317 1.348 1.3474 1.348 1.5262 1.1151 1.115 1.5262 1.1149 1.1148 1.1151 1.115 1.1153 1.1153 1.1146 1.1149 1.4855 1.3602 1.1024 1.3782 1.1032 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 11 11 12 13 14 3 3 3 9 9 18 3 3 3 10 10 20 1 1 1 7 7 22 1 1 1 8 8 24 3 3 3 4 4 26 2 2 4 5 5 12 6 6 13 5 5 16 6 6 15 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 11 11 12 17 17 15 16 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 26 27 26 27 27 4 13 13 12 14 14 13 28 28 16 29 29 15 30 30 110.8345 109.9804 110.8081 110.8188 121.946 119.0097 119.0443 114.7771 116.0675 109.8816 112.0609 107.529 112.0741 107.54 107.5186 109.8195 112.0761 107.5459 112.0608 107.5375 107.568 110.3612 111.8681 107.515 111.8938 107.4724 107.4892 110.3663 111.869 107.4611 111.8886 107.5259 107.4888 108.8027 112.4403 107.6391 112.478 107.657 107.596 124.7032 119.4088 115.8788 115.2811 124.5686 120.1503 120.7052 119.6572 119.6376 121.8972 119.0648 119.0379 121.9844 119.0158 118.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 17 17 17 11 11 17 17 15 15 13 13 16 16 14 14 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 4 4 5 5 12 12 5 5 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 7 22 23 8 24 25 9 18 19 9 18 19 10 20 21 10 20 21 4 26 27 4 26 27 3 26 27 3 26 27 2 13 2 13 12 14 16 29 13 28 15 30 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 5 14 5 14 6 28 6 28 6 30 6 30 -59.7364 174.9866 57.1966 59.8078 -65.467 176.7764 -56.6268 178.0807 60.1362 -179.4968 55.2107 -62.7338 56.6569 -68.5826 173.3932 179.5206 54.2811 -63.7431 -60.0916 174.6274 56.299 177.5254 52.2444 -66.084 151.4578 -83.2833 35.0787 -28.5389 96.72 -144.918 0.0951 178.9811 -179.9082 -1.0222 179.9808 -0.0032 0.023 -179.9895 -0.0655 179.93 0.086 -179.904 57.9633 -176.7743 -58.9961 -176.7517 -51.4894 66.2888 -58.7927 66.4696 -175.7522 -58.0609 67.2027 -174.9894 67.1874 -167.549 -49.7412 -174.8025 -49.5389 68.269 178.9972 -1.018 0.0486 -179.9667 0.0262 -179.9692 -179.957 0.0475 -0.0678 179.9221 179.9447 -0.0654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00342 0.00512 0.00669 0.01001 0.01009 0.01291 0.01929 0.02013 0.02090 0.02387 0.02406 0.02433 0.02499 0.02569 0.03316 0.03608 0.04598 0.05046 0.05266 0.05472 0.05612 0.05823 0.05987 0.06333 0.06539 0.06737 0.08450 0.08886 0.08984 0.09430 0.09917 0.10810 0.11640 0.11656 0.13290 0.13724 0.14978 0.15922 0.16001 0.16033 0.16090 0.16483 0.18247 0.21349 0.21605 0.22346 0.22981 0.24026 0.24532 0.24854 0.25733 0.28098 0.28456 0.29841 0.31070 0.31980 0.32034 0.32057 0.32078 0.32094 0.32113 0.32157 0.32375 0.32714 0.32845 0.33342 0.33366 0.33565 0.34673 0.35602 0.36622 0.38826 0.40124 0.41155 0.44545 0.46079 0.47309 0.51011 0.52166 0.54141 0.55707 0.57378 0.90468 -1.22251387e-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 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 2.69571 2.69494 2.33145 2.77316 2.77212 2.75662 2.73805 2.55725 1.91478 2.53390 2.52269 2.52942 2.52942 2.88224 2.06812 2.09045 2.88372 2.09016 2.07081 2.06612 2.08134 2.08134 2.06614 2.07026 2.07853 2.85371 2.64197 2.05058 2.64282 2.05318 2.05374 1.93138 1.92242 1.96811 1.95313 2.16953 2.07548 2.03693 2.03657 2.02869 1.91283 1.90679 1.94403 1.91053 1.90673 1.88252 1.91064 1.95325 1.90603 1.90199 1.91100 1.88044 1.94239 1.86236 1.91981 1.92930 1.91208 1.89693 1.94304 1.92004 1.86288 1.91023 1.92915 1.89761 1.94032 1.87905 1.97972 1.90985 1.86450 1.88930 2.18393 2.10824 1.99101 2.07070 2.12232 2.09016 2.12706 2.06151 2.09461 2.12105 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2.69494 2.33145 2.77316 2.77212 2.75662 2.73805 2.55725 1.91478 2.53390 2.52269 2.52942 2.52942 2.88224 2.06812 2.09045 2.88372 2.09016 2.07081 2.06612 2.08134 2.08134 2.06614 2.07026 2.07853 2.85371 2.64197 2.05058 2.64282 2.05318 2.05374 1.93138 1.92242 1.96811 1.95313 2.16953 2.07548 2.03693 2.03657 2.02869 1.91283 1.90679 1.94403 1.91053 1.90673 1.88251 1.91064 1.95325 1.90603 1.90199 1.91100 1.88044 1.94239 1.86236 1.91981 1.92930 1.91208 1.89693 1.94304 1.92004 1.86289 1.91023 1.92915 1.89761 1.94032 1.87905 1.97972 1.90985 1.86450 1.88930 2.18393 2.10824 1.99101 2.07070 2.12232 2.09016 2.12706 2.06151 2.09461 2.12105 2.05173 2.11041 2.13068 2.04903 2.10347 -1.01474 -3.12087 1.10769 1.01674 -1.10394 3.12338 -0.99500 -3.08825 1.11705 3.09261 0.99935 -1.07853 0.99526 -1.11535 3.08730 -3.08388 1.08869 -0.99185 -1.25115 2.94037 0.85042 2.85312 0.76145 -1.32850 2.06363 -2.14629 -0.10472 -1.02280 1.05046 3.09203 0.03393 -3.11127 3.12148 -0.02372 3.13885 0.00004 -0.00010 -3.14141 -0.00005 -3.14125 -0.00000 -3.14149 1.00433 3.07062 -1.12260 3.09529 -1.12160 0.96836 -1.13012 0.93617 3.02614 -1.00717 1.11921 -3.07443 1.13426 -3.02255 -0.93300 -3.09615 -0.96977 1.11977 -3.13532 0.00354 0.00971 -3.13462 0.00003 3.14123 -3.13874 0.00245 0.00008 3.14157 3.14138 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.209929e-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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 9 10 12 7 8 11 11 12 17 13 15 14 16 9 18 19 10 20 21 22 23 24 25 26 27 13 14 28 16 29 30 1.4265 1.4261 1.2337 1.4675 1.4669 1.4587 1.4489 1.3532 1.0133 1.3409 1.3349 1.3385 1.3385 1.5252 1.0944 1.1062 1.526 1.1061 1.0958 1.0933 1.1014 1.1014 1.0934 1.0955 1.0999 1.5101 1.3981 1.0851 1.3985 1.0865 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 11 11 12 13 14 3 3 3 9 9 18 3 3 3 10 10 20 1 1 1 7 7 22 1 1 1 8 8 24 3 3 3 4 4 26 2 2 4 5 5 12 6 6 13 5 5 16 6 6 15 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 11 11 12 17 17 15 16 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 26 27 26 27 27 4 13 13 12 14 14 13 28 28 16 29 29 15 30 30 110.6599 110.1465 112.7647 111.9058 124.3052 118.9165 116.7078 116.6868 116.2354 109.597 109.2507 111.3848 109.4654 109.2476 107.8602 109.4713 111.9132 109.2076 108.9761 109.492 107.741 111.2908 106.7054 109.9972 110.5407 109.5542 108.686 111.328 110.0102 106.7354 109.4481 110.5319 108.7251 111.172 107.6614 113.4297 109.4264 106.8283 108.2488 125.1298 120.7933 114.0766 118.6423 121.5999 119.7576 121.8717 118.1161 120.0122 121.5271 117.5552 120.9177 122.079 117.401 120.52 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 17 17 17 11 11 17 17 15 15 13 13 16 16 14 14 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 4 4 5 5 12 12 5 5 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 7 22 23 8 24 25 9 18 19 9 18 19 10 20 21 10 20 21 4 26 27 4 26 27 3 26 27 3 26 27 2 13 2 13 12 14 16 29 13 28 15 30 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 5 14 5 14 6 28 6 28 6 30 6 -58.1405 -178.8125 63.4658 58.2548 -63.2511 178.9567 -57.0092 -176.9439 64.0021 177.1935 57.2588 -61.7952 57.0245 -63.9049 176.8891 -176.6933 62.3773 -56.8286 -71.6855 168.4709 48.7256 163.4717 43.6281 -76.1172 118.2368 -122.974 -6.0009 -58.6027 60.1865 177.1596 1.9441 -178.2624 178.8473 -1.3592 179.8427 0.0026 -0.0056 -179.9892 -0.003 -179.9806 -0.0001 -179.9942 57.5436 175.9336 -64.3202 177.347 -64.2631 55.4832 -64.7513 53.6386 173.3849 -57.7064 64.1262 -176.1519 64.9883 -173.1791 -53.4572 -177.3966 -55.5639 64.1579 -179.6404 0.2028 0.5562 -179.6006 0.0018 179.979 -179.8366 0.1406 0.0046 179.9986 179.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 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4.589426 5.533012 6.388157 7.254989 7.642701 8.378133 5.311196 2.522778 2.457622 4.050618 4.829603 0.000000 2.079087 5.730334 2.727299 4.396621 5.809587 7.879023 2.159597 3.247394 1.101398 2.633811 4.066647 5.206813 5.911945 7.004689 6.807412 7.773324 4.355388 2.455454 3.069574 3.958828 4.030938 1.783278 0.000000 2.078892 6.618832 2.722180 4.892873 6.802549 9.248294 3.241876 2.158928 2.632139 1.101399 4.054759 6.070188 6.999549 8.279696 7.925121 9.073775 4.817378 4.023928 3.952923 3.066432 2.456130 3.614263 2.437864 0.000000 2.031539 7.123106 3.396995 5.757565 8.048300 10.329227 3.800663 2.166667 3.272489 1.093352 4.578293 6.847187 8.015293 9.227089 9.266912 10.330582 5.942853 4.827234 4.048790 2.452757 2.523802 4.054598 3.614962 1.783725 0.000000 4.735083 3.650035 2.073116 2.086967 4.586597 6.756794 3.354647 2.520603 4.515452 3.950334 1.095534 3.195272 4.395053 5.620309 5.889260 6.849523 2.499554 3.694634 3.657827 2.867225 2.267053 5.436191 4.732746 4.170838 4.614558 0.000000 4.522822 2.430184 2.147950 2.057162 4.679278 6.279094 2.668115 2.860400 4.115050 4.239072 1.099913 2.533413 4.023322 4.993491 5.998211 6.684125 2.975846 2.922061 2.508555 2.733752 3.223566 4.768989 4.645991 4.757305 4.954779 1.778954 0.000000 8.292483 2.536183 6.071021 4.043894 3.364695 2.082796 5.855773 7.394135 7.168573 8.441643 5.147570 2.715859 2.156318 1.085118 3.757833 3.258371 4.457242 5.018569 5.888183 7.511961 7.784445 7.350889 7.342856 8.632416 9.401997 5.838400 4.923536 0.000000 8.703168 5.612154 6.486974 4.651038 2.074729 3.374269 6.777312 7.816794 7.564830 8.485084 6.028001 4.526733 3.259403 3.759413 1.086497 2.167434 3.934294 5.949055 7.540829 8.548034 7.856999 8.063326 7.035059 8.049359 9.515031 6.340245 6.686265 4.844312 0.000000 10.260302 5.972579 8.057351 5.967992 3.363990 2.076456 8.066163 9.480315 8.998776 10.254498 7.415185 5.264864 3.755154 3.255155 2.163492 1.086791 5.594275 7.090187 8.601879 10.023418 9.662584 9.283754 8.647523 9.992277 11.312385 7.884803 7.768357 4.147214 2.508686 0.000000 1.3898521 0.2134573 0.2072856 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003677555 0.005085625 0.004502989 -0.007747796 -0.007696923 0.002141455 0.003516935 0.002518027 -0.009119934 0.022965175 -0.010425134 0.005781435 0.020522768 0.020434543 -0.003981261 -0.000425525 0.001137052 -0.000815724 0.000359123 -0.005594888 0.015294562 0.005585929 -0.003160369 -0.020546978 0.007686621 0.010412056 -0.016215602 -0.011653501 -0.010560072 0.003658378 -0.006120111 -0.004818375 0.015189539 -0.022108218 0.003581624 -0.009777363 -0.037467709 0.009315820 -0.012781535 0.034979010 -0.009157302 0.013344644 -0.019864527 0.012572704 -0.011192680 0.018235014 -0.007056316 0.008078756 0.003161813 -0.008215876 0.000676716 -0.014143142 -0.004971164 -0.004512161 0.003720546 0.005744103 0.001127431 -0.001604423 0.007186023 -0.002115174 0.000512826 0.002178599 0.010540072 -0.006790820 -0.013437982 -0.007394241 0.000923778 -0.000415189 0.007906895 0.004174740 -0.003921035 0.008867254 0.009016410 0.009707457 0.001352569 -0.002511399 0.010957203 0.005475714 0.006331050 -0.002919338 -0.007620106 0.002477148 0.011024826 -0.004572101 -0.003775918 -0.010205180 0.003848348 -0.006278242 -0.009300520 0.002858103 0.037467709 0.010668569 4 -758.964729168 PT46582S Wed Dec 3 10:42:25 2025 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.505772 -0.566647 -0.473515 -0.578888 -0.508387 -0.445930 -0.042540 -0.043419 0.040630 0.041340 0.156240 0.586943 0.255782 0.104363 0.098322 0.094533 0.297315 0.118008 0.084101 0.094816 0.114548 0.117460 0.092908 0.102401 0.113910 0.126483 0.103344 0.143610 0.137904 0.140139 -0.00000 -14.33413 -10.30130 -10.25042 -10.24827 -10.24579 -10.24510 -10.24416 -10.23052 -10.23023 -10.21096 -10.20857 -1.04380 -1.03492 -0.99445 -0.95157 -0.92407 -0.90056 -0.79606 -0.77070 -0.73485 -0.68431 -0.67118 -0.65282 -0.64413 -0.59006 -0.56889 -0.55225 -0.53230 -0.51731 -0.50476 -0.48464 -0.47256 -0.46838 -0.46061 -0.45689 -0.44888 -0.42952 -0.42380 -0.42162 -0.40308 -0.39785 -0.39186 -0.38250 -0.35714 -0.34894 -0.34105 -0.32635 -0.30990 -0.28263 -0.28210 -0.26821 -0.25815 -0.25475 -0.22567 -0.07181 -0.04626 0.04419 0.09588 0.10696 0.11198 0.12319 0.12893 0.13141 0.14250 0.14712 0.14839 0.15749 0.16569 0.16730 0.17213 0.17417 0.17734 0.18716 0.19328 0.20549 0.21204 0.23834 0.24523 0.25517 0.26189 0.27196 0.28054 0.29198 0.31304 0.32866 0.35840 0.39030 0.42059 0.45319 0.49003 0.50086 0.50470 0.51018 0.52912 0.53705 0.54723 0.54855 0.55618 0.57122 0.57716 0.58537 0.59446 0.60227 0.60450 0.61654 0.61955 0.62681 0.63570 0.65333 0.65944 0.66838 0.67585 0.69394 0.71194 0.74377 0.75097 0.76148 0.77953 0.78327 0.79673 0.79992 0.80657 0.80868 0.82282 0.83090 0.83622 0.84245 0.85108 0.85921 0.86518 0.87700 0.88310 0.90590 0.90819 0.90954 0.91163 0.92902 0.94567 0.96889 0.97753 0.98614 0.99156 1.01482 1.03434 1.04874 1.06825 1.08558 1.09941 1.12071 1.14185 1.15897 1.21605 1.22482 1.23835 1.24804 1.26451 1.28261 1.29278 1.30339 1.33925 1.34992 1.38059 1.40003 1.41382 1.41971 1.42687 1.43936 1.44811 1.46380 1.47100 1.50349 1.53185 1.54467 1.55423 1.56552 1.62439 1.66584 1.68773 1.69094 1.70278 1.72955 1.73949 1.75188 1.75400 1.78551 1.80702 1.81866 1.82987 1.83589 1.84900 1.87903 1.88222 1.90991 1.92046 1.92786 1.94171 1.95705 1.96822 1.97243 1.97857 1.99119 1.99439 2.00514 2.01039 2.04156 2.05857 2.06414 2.07843 2.08403 2.09820 2.10596 2.11115 2.13699 2.15611 2.16386 2.17932 2.19268 2.21730 2.24399 2.25033 2.27005 2.27382 2.30726 2.32480 2.33153 2.34201 2.35060 2.35495 2.38924 2.39235 2.39870 2.42810 2.43751 2.45361 2.46471 2.47574 2.48761 2.49811 2.51147 2.53638 2.54438 2.57290 2.58024 2.60435 2.62349 2.63175 2.63476 2.65912 2.66825 2.67922 2.70182 2.70600 2.72148 2.73171 2.75742 2.77044 2.78053 2.78649 2.82056 2.82768 2.85683 2.86658 2.89417 2.91330 2.92919 2.93459 2.94471 2.96995 3.00482 3.01866 3.03094 3.07162 3.09149 3.22369 3.23861 3.24944 3.26645 3.27100 3.28149 3.30903 3.34967 3.42790 3.45654 3.47149 3.47510 3.49611 3.52347 3.54975 3.73190 3.94481 3.95529 4.04109 4.09086 4.14167 4.19015 4.27693 4.34664 4.37732 4.44198 4.46815 4.53235 4.56670 4.64994 4.69277 4.70021 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.508489 -0.575107 -0.450604 -0.538597 -0.502838 -0.436251 -0.044869 -0.046076 0.044316 0.044651 0.116040 0.587750 0.234143 0.102752 0.098145 0.092418 0.292524 0.115579 0.089799 0.091899 0.115772 0.113042 0.096270 0.096301 0.112818 0.125281 0.117707 0.138132 0.138695 0.138798 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5930 2.2527 -4.2740 4.8676 -96.0077 -92.2473 -92.5578 13.0932 -2.2204 3.0952 -2.4035 1.3570 1.0465 13.0932 -2.2204 3.0952 89.4417 4.8573 -13.5479 23.7255 3.2465 -78.4328 7.9731 4.1651 -15.2466 -13.0831 -6020.4924 -650.6035 -480.3162 214.9960 20.2446 -43.1735 24.1633 4.8216 22.9002 -987.7739 -1033.4774 -183.4443 -53.4329 -19.9115 -16.8434 0 -758.9647292 8.462E-9 1.099E-6 -1.786908,1.0088792,0.7780288,9.7344404,-1.6507942,2.3012017 C01 [X(C10H14N4O2)] 0.2332848 0.8862843 -1.6815094 0.000000281 0.000000117 0.000000978 0.000000734 0.000001147 0.000000623 -0.000000259 -0.000000358 0.000000906 -0.000000180 -0.000000349 0.000000266 -0.000000638 -0.000000532 -0.000001398 0.000000117 0.000000955 -0.000001968 0.000000364 0.000000478 0.000000375 -0.000000147 -0.000000827 0.000001761 0.000000038 0.000000428 0.000000152 -0.000000247 -0.000001028 0.000001306 0.000000174 -0.000000622 0.000001238 0.000000354 0.000000457 0.000000299 -0.000000195 0.000000540 -0.000001331 0.000000771 0.000001274 -0.000001089 -0.000000201 -0.000000140 -0.000002397 -0.000000425 0.000000639 -0.000003084 -0.000000511 -0.000000865 -0.000000266 0.000000396 0.000000823 -0.000000159 0.000000751 0.000001067 0.000001163 0.000000203 -0.000000455 0.000002497 -0.000000505 -0.000001646 0.000002057 0.000000623 0.000001202 -0.000000147 -0.000000079 -0.000000039 -0.000000609 -0.000000638 -0.000001432 0.000000710 -0.000000256 -0.000001201 0.000002000 -0.000000339 -0.000001162 0.000001687 0.000000385 0.000000170 0.000001758 0.000000814 0.000001805 -0.000000724 -0.000001017 -0.000000919 -0.000003082 -0.000000373 0.000000471 -0.000003522 208.1325999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;3;4;5;6;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.72,.8843,.7016;.9056,-1.7221,1.2172;-2.3525,-.2661,-.3964;.003,-.6654,-.6113;2.2891,.7353,-.9743;4.487,.375,.7349;-2.3666,.3029,.9562;-3.6808,-.7852,-.74;-3.431,1.3919,1.0421;-4.7122,.3324,-.6133;-1.312,-1.2728,-.5745;.9863,-.9209,.2825;2.251,-.129,.0501;3.3469,-.3066,.8999;3.4247,1.4169,-1.1418;4.5186,1.2362,-.2894;.2008,.0322,-1.319;-1.3851,.734,1.1765;-2.5754,-.472,1.7176;-3.9781,-1.625,-.0844;-3.6676,-1.1553,-1.7714;-3.5044,1.7769,2.0627;-3.1637,2.2224,.37;-4.4921,1.1198,-1.3513;-5.7187,-.0518,-.7995;-1.5037,-1.7845,-1.5241;-1.2919,-2.0274,.2255;3.2879,-1.0131,1.7214;3.4709,2.1214,-1.9676;5.4353,1.7998,-.4409; Gaussian 16 GINC-GECKO STUDENT 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 0 208.1325999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;3;4;5;6;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.72,.8843,.7016;.9056,-1.7221,1.2172;-2.3525,-.2661,-.3964;.003,-.6654,-.6113;2.2891,.7353,-.9743;4.487,.375,.7349;-2.3666,.3029,.9562;-3.6808,-.7852,-.74;-3.431,1.3919,1.0421;-4.7122,.3324,-.6133;-1.312,-1.2728,-.5745;.9863,-.9209,.2825;2.251,-.129,.0501;3.3469,-.3066,.8999;3.4247,1.4169,-1.1418;4.5186,1.2362,-.2894;.2008,.0322,-1.319;-1.3851,.734,1.1765;-2.5754,-.472,1.7176;-3.9781,-1.625,-.0844;-3.6676,-1.1553,-1.7714;-3.5044,1.7769,2.0627;-3.1637,2.2224,.37;-4.4921,1.1198,-1.3513;-5.7187,-.0518,-.7995;-1.5037,-1.7845,-1.5241;-1.2919,-2.0274,.2255;3.2879,-1.0131,1.7214;3.4709,2.1214,-1.9676;5.4353,1.7998,-.4409; 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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 9 10 12 7 8 11 11 12 17 13 15 14 16 9 18 19 10 20 21 22 23 24 25 26 27 13 14 28 16 29 30 1.4265 1.4261 1.2337 1.4675 1.4669 1.4587 1.4489 1.3532 1.0133 1.3409 1.3349 1.3385 1.3385 1.5252 1.0944 1.1062 1.526 1.1061 1.0958 1.0933 1.1014 1.1014 1.0934 1.0955 1.0999 1.5101 1.3981 1.0851 1.3985 1.0865 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 7 8 11 11 12 13 14 3 3 3 9 9 18 3 3 3 10 10 20 1 1 1 7 7 22 1 1 1 8 8 24 3 3 3 4 4 26 2 2 4 5 5 12 6 6 13 5 5 16 6 6 15 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 11 11 12 17 17 15 16 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 26 27 26 27 27 4 13 13 12 14 14 13 28 28 16 29 29 15 30 30 110.6599 110.1465 112.7647 111.9058 124.3052 118.9165 116.7078 116.6868 116.2354 109.597 109.2507 111.3848 109.4654 109.2476 107.8602 109.4713 111.9132 109.2076 108.9761 109.492 107.741 111.2908 106.7054 109.9972 110.5407 109.5542 108.686 111.328 110.0102 106.7354 109.4481 110.5319 108.7251 111.172 107.6614 113.4297 109.4264 106.8283 108.2488 125.1298 120.7933 114.0766 118.6423 121.5999 119.7576 121.8717 118.1161 120.0122 121.5271 117.5552 120.9177 122.079 117.401 120.52 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 17 17 17 11 11 17 17 15 15 13 13 16 16 14 14 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 4 4 5 5 12 12 5 5 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 7 22 23 8 24 25 9 18 19 9 18 19 10 20 21 10 20 21 4 26 27 4 26 27 3 26 27 3 26 27 2 13 2 13 12 14 16 29 13 28 15 30 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 5 14 5 14 6 28 6 28 6 30 6 30 -58.1405 -178.8125 63.4658 58.2548 -63.2511 178.9567 -57.0092 -176.9439 64.0021 177.1935 57.2588 -61.7952 57.0245 -63.9049 176.8891 -176.6933 62.3773 -56.8286 -71.6855 168.4709 48.7256 163.4717 43.6281 -76.1172 118.2368 -122.974 -6.0009 -58.6027 60.1865 177.1596 1.9441 -178.2624 178.8473 -1.3592 179.8427 0.0026 -0.0056 -179.9892 -0.003 -179.9806 -0.0001 -179.9942 57.5436 175.9336 -64.3202 177.347 -64.2631 55.4832 -64.7513 53.6386 173.3849 -57.7064 64.1262 -176.1519 64.9883 -173.1791 -53.4572 -177.3966 -55.5639 64.1579 -179.6404 0.2028 0.5562 -179.6006 0.0018 179.979 -179.8366 0.1406 0.0046 179.9986 179.9877 -0.0184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00335 0.00504 0.00596 0.00724 0.00775 0.01005 0.01347 0.01662 0.01991 0.02309 0.02645 0.02798 0.02903 0.03564 0.03747 0.04066 0.04157 0.04530 0.04716 0.04770 0.04963 0.05079 0.05376 0.06067 0.06594 0.06976 0.07567 0.07851 0.08895 0.09008 0.09571 0.10288 0.10455 0.10636 0.11292 0.12127 0.12170 0.12181 0.13203 0.13848 0.14768 0.18152 0.18767 0.19939 0.20738 0.21747 0.22497 0.22927 0.23174 0.23363 0.24785 0.24979 0.25561 0.27214 0.28035 0.28121 0.28531 0.30406 0.30574 0.31201 0.32251 0.32425 0.32595 0.33114 0.33529 0.33676 0.34164 0.34311 0.35445 0.35680 0.35995 0.36130 0.36234 0.37458 0.39155 0.44009 0.45637 0.46456 0.47208 0.48411 0.53613 0.58893 0.79204 Angle between quadratic step and forces= 77.30 degrees. 1 2 0.00000711 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 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 2.69571 2.69494 2.33145 2.77316 2.77212 2.75662 2.73805 2.55725 1.91478 2.53390 2.52269 2.52942 2.52942 2.88224 2.06812 2.09045 2.88372 2.09016 2.07081 2.06612 2.08134 2.08134 2.06614 2.07026 2.07853 2.85371 2.64197 2.05058 2.64282 2.05318 2.05374 1.93138 1.92242 1.96811 1.95313 2.16953 2.07548 2.03693 2.03657 2.02869 1.91283 1.90679 1.94403 1.91053 1.90673 1.88252 1.91064 1.95325 1.90603 1.90199 1.91100 1.88044 1.94239 1.86236 1.91981 1.92930 1.91208 1.89693 1.94304 1.92004 1.86288 1.91023 1.92915 1.89761 1.94032 1.87905 1.97972 1.90985 1.86450 1.88930 2.18393 2.10824 1.99101 2.07070 2.12232 2.09016 2.12706 2.06151 2.09461 2.12105 2.05173 2.11041 2.13068 2.04903 2.10347 -1.01474 -3.12087 1.10769 1.01674 -1.10394 3.12338 -0.99500 -3.08825 1.11705 3.09261 0.99935 -1.07853 0.99526 -1.11535 3.08730 -3.08388 1.08869 -0.99185 -1.25115 2.94037 0.85042 2.85312 0.76145 -1.32850 2.06362 -2.14630 -0.10474 -1.02281 1.05045 3.09202 0.03393 -3.11127 3.12147 -0.02372 3.13885 0.00004 -0.00010 -3.14140 -0.00005 -3.14125 -0.00000 -3.14149 1.00433 3.07062 -1.12260 3.09529 -1.12160 0.96836 -1.13012 0.93617 3.02614 -1.00717 1.11921 -3.07443 1.13426 -3.02255 -0.93300 -3.09615 -0.96977 1.11977 -3.13532 0.00354 0.00971 -3.13462 0.00003 3.14123 -3.13874 0.00245 0.00008 3.14157 3.14138 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.69571 2.69494 2.33145 2.77316 2.77212 2.75662 2.73805 2.55725 1.91478 2.53390 2.52269 2.52941 2.52942 2.88224 2.06812 2.09045 2.88372 2.09016 2.07081 2.06612 2.08134 2.08134 2.06614 2.07026 2.07853 2.85371 2.64197 2.05058 2.64282 2.05318 2.05374 1.93138 1.92242 1.96811 1.95312 2.16953 2.07548 2.03693 2.03657 2.02869 1.91283 1.90679 1.94403 1.91053 1.90673 1.88251 1.91064 1.95325 1.90603 1.90199 1.91100 1.88044 1.94239 1.86236 1.91981 1.92930 1.91208 1.89693 1.94304 1.92004 1.86289 1.91023 1.92915 1.89761 1.94032 1.87905 1.97972 1.90985 1.86450 1.88930 2.18393 2.10824 1.99101 2.07070 2.12232 2.09016 2.12706 2.06151 2.09461 2.12105 2.05172 2.11041 2.13068 2.04903 2.10347 -1.01474 -3.12087 1.10769 1.01674 -1.10394 3.12338 -0.99500 -3.08825 1.11705 3.09261 0.99936 -1.07853 0.99526 -1.11535 3.08730 -3.08388 1.08869 -0.99185 -1.25115 2.94037 0.85042 2.85312 0.76145 -1.32850 2.06361 -2.14631 -0.10474 -1.02282 1.05044 3.09201 0.03393 -3.11127 3.12147 -0.02372 3.13885 0.00004 -0.00010 -3.14141 -0.00005 -3.14125 -0.00000 -3.14149 1.00433 3.07062 -1.12260 3.09529 -1.12160 0.96836 -1.13012 0.93617 3.02614 -1.00717 1.11921 -3.07443 1.13426 -3.02254 -0.93300 -3.09615 -0.96977 1.11977 -3.13532 0.00353 0.00970 -3.13463 0.00003 3.14123 -3.13874 0.00246 0.00008 3.14157 3.14138 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.840693e-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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 9 10 12 7 8 11 11 12 17 13 15 14 16 9 18 19 10 20 21 22 23 24 25 26 27 13 14 28 16 29 30 1.4265 1.4261 1.2337 1.4675 1.4669 1.4587 1.4489 1.3532 1.0133 1.3409 1.3349 1.3385 1.3385 1.5252 1.0944 1.1062 1.526 1.1061 1.0958 1.0933 1.1014 1.1014 1.0934 1.0955 1.0999 1.5101 1.3981 1.0851 1.3985 1.0865 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 11 11 12 13 14 3 3 3 9 9 18 3 3 3 10 10 20 1 1 1 7 7 22 1 1 1 8 8 24 3 3 3 4 4 26 2 2 4 5 5 12 6 6 13 5 5 16 6 6 15 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 11 11 12 17 17 15 16 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 26 27 26 27 27 4 13 13 12 14 14 13 28 28 16 29 29 15 30 30 110.6599 110.1465 112.7647 111.9058 124.3052 118.9165 116.7078 116.6868 116.2354 109.597 109.2507 111.3848 109.4654 109.2476 107.8602 109.4713 111.9132 109.2076 108.9761 109.492 107.741 111.2908 106.7054 109.9972 110.5407 109.5542 108.686 111.328 110.0102 106.7354 109.4481 110.5319 108.7251 111.172 107.6614 113.4297 109.4264 106.8283 108.2488 125.1298 120.7933 114.0766 118.6423 121.5999 119.7576 121.8717 118.1161 120.0122 121.5271 117.5552 120.9177 122.079 117.401 120.52 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 17 17 17 11 11 17 17 15 15 13 13 16 16 14 14 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 4 4 5 5 12 12 5 5 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 7 22 23 8 24 25 9 18 19 9 18 19 10 20 21 10 20 21 4 26 27 4 26 27 3 26 27 3 26 27 2 13 2 13 12 14 16 29 13 28 15 30 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 5 14 5 14 6 28 6 28 6 30 6 -58.1405 -178.8125 63.4658 58.2548 -63.2511 178.9567 -57.0092 -176.9439 64.0021 177.1935 57.2588 -61.7952 57.0245 -63.9049 176.8891 -176.6933 62.3773 -56.8286 -71.6855 168.4709 48.7256 163.4717 43.6281 -76.1172 118.2368 -122.974 -6.0009 -58.6027 60.1865 177.1596 1.9441 -178.2624 178.8473 -1.3592 179.8427 0.0026 -0.0056 -179.9892 -0.003 -179.9806 -0.0001 -179.9942 57.5436 175.9336 -64.3202 177.347 -64.2631 55.4832 -64.7513 53.6386 173.3849 -57.7064 64.1262 -176.1519 64.9883 -173.1791 -53.4572 -177.3966 -55.5639 64.1579 -179.6404 0.2028 0.5562 -179.6006 0.0018 179.979 -179.8366 0.1406 0.0046 179.9986 179.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.221445 0.000000 2.851990 3.916532 0.000000 5.141152 2.296698 2.398749 0.000000 7.208167 3.571506 4.783458 2.705585 0.000000 9.221088 4.178176 6.962038 4.795959 2.807436 0.000000 2.437466 3.856946 1.467495 3.001582 5.058578 6.857538 0.000000 2.438331 5.073830 1.466942 3.687987 6.164977 8.380619 2.405900 0.000000 1.426511 5.341717 2.445660 4.331081 6.100515 7.988934 1.525216 2.824540 0.000000 1.426100 6.255462 2.443967 4.819525 7.022112 9.297504 2.822397 1.526000 2.346106 0.000000 4.230369 2.886146 1.458739 1.448915 4.142474 6.169115 2.436828 2.424158 3.768844 3.760208 0.000000 5.999692 1.233749 3.469559 1.353238 2.453499 3.760116 3.632301 4.779806 5.043683 5.903049 2.478052 0.000000 7.074336 2.389603 4.627217 2.403971 1.340885 2.392154 4.725473 6.020137 5.965135 7.009929 3.793885 1.510119 0.000000 8.156769 2.839809 5.845184 3.687089 2.391055 1.338509 5.746246 7.232425 6.988993 8.224791 4.981263 2.516112 1.398070 0.000000 8.367608 4.665173 6.063336 4.040463 1.334949 2.394951 6.259505 7.449749 7.195159 8.225768 5.476488 3.665936 2.277696 2.672996 0.000000 9.298187 4.906603 7.034216 4.910213 2.385458 1.338512 7.058893 8.456895 8.061811 9.280507 6.353847 4.178079 2.668454 2.273153 1.398519 0.000000 5.387284 3.163372 2.731237 1.013258 2.230297 4.765242 3.441136 4.008796 4.540198 4.972428 2.132094 2.022492 2.470660 3.864798 3.513123 4.599212 0.000000 3.371834 3.358847 2.100068 2.661119 4.257439 5.899634 1.094402 3.354326 2.153248 3.799203 2.664377 3.026846 3.903248 4.853055 5.382845 6.103654 3.038981 0.000000 2.733295 3.732386 2.135680 3.479828 5.689214 7.180581 1.106221 2.712912 2.159258 3.262789 2.737041 3.866138 5.117880 5.980840 6.909769 7.567711 4.145187 1.778775 0.000000 2.732155 5.055100 2.141577 4.128832 6.755781 8.736644 2.719626 1.106063 3.266432 2.156326 2.733577 5.027537 6.407662 7.507537 8.072907 8.967792 4.661943 3.725357 2.558128 0.000000 3.373917 5.492393 2.100110 3.880519 6.300125 8.667167 3.355368 1.095823 3.802581 2.155334 2.644787 5.092370 6.277016 7.553740 7.570479 8.656090 4.071727 4.179612 3.719208 1.778444 0.000000 2.031497 5.692693 3.398272 5.041551 6.623672 8.221379 2.166079 3.801473 1.093341 3.272104 4.589426 5.533012 6.388157 7.254989 7.642701 8.378133 5.311196 2.522778 2.457622 4.050618 4.829603 0.000000 2.079087 5.730334 2.727299 4.396621 5.809587 7.879023 2.159597 3.247394 1.101398 2.633811 4.066647 5.206813 5.911945 7.004689 6.807412 7.773324 4.355388 2.455454 3.069574 3.958828 4.030938 1.783278 0.000000 2.078892 6.618832 2.722180 4.892873 6.802549 9.248294 3.241876 2.158928 2.632139 1.101399 4.054759 6.070188 6.999549 8.279696 7.925121 9.073775 4.817378 4.023928 3.952923 3.066432 2.456130 3.614263 2.437864 0.000000 2.031539 7.123106 3.396995 5.757565 8.048300 10.329227 3.800663 2.166667 3.272489 1.093352 4.578293 6.847187 8.015293 9.227089 9.266912 10.330582 5.942853 4.827234 4.048790 2.452757 2.523802 4.054598 3.614962 1.783725 0.000000 4.735083 3.650035 2.073116 2.086967 4.586597 6.756794 3.354647 2.520603 4.515452 3.950334 1.095534 3.195272 4.395053 5.620309 5.889260 6.849523 2.499554 3.694634 3.657827 2.867225 2.267053 5.436191 4.732746 4.170838 4.614558 0.000000 4.522822 2.430184 2.147950 2.057162 4.679278 6.279094 2.668115 2.860400 4.115050 4.239072 1.099913 2.533413 4.023322 4.993491 5.998211 6.684125 2.975846 2.922061 2.508555 2.733752 3.223566 4.768989 4.645991 4.757305 4.954779 1.778954 0.000000 8.292483 2.536183 6.071021 4.043894 3.364695 2.082796 5.855773 7.394135 7.168573 8.441643 5.147570 2.715859 2.156318 1.085118 3.757833 3.258371 4.457242 5.018569 5.888183 7.511961 7.784445 7.350889 7.342856 8.632416 9.401997 5.838400 4.923536 0.000000 8.703168 5.612154 6.486974 4.651038 2.074729 3.374269 6.777312 7.816794 7.564830 8.485084 6.028001 4.526733 3.259403 3.759413 1.086497 2.167434 3.934294 5.949055 7.540829 8.548034 7.856999 8.063326 7.035059 8.049359 9.515031 6.340245 6.686265 4.844312 0.000000 10.260302 5.972579 8.057351 5.967992 3.363990 2.076456 8.066163 9.480315 8.998776 10.254498 7.415185 5.264864 3.755154 3.255155 2.163492 1.086791 5.594275 7.090187 8.601879 10.023418 9.662584 9.283754 8.647523 9.992277 11.312385 7.884803 7.768357 4.147214 2.508686 0.000000 1.3898521 0.2134573 0.2072856 1 -758.964729168 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. Keep R1 ints in memory in canonical form, NReq=1216534883. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.59D-14 1.08D-09 XBig12= 1.45D+02 6.05D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.59D-14 1.08D-09 XBig12= 2.94D+01 1.26D+00. 90 vectors produced by pass 2 Test12= 1.59D-14 1.08D-09 XBig12= 2.08D-01 5.29D-02. 90 vectors produced by pass 3 Test12= 1.59D-14 1.08D-09 XBig12= 9.11D-04 3.17D-03. 90 vectors produced by pass 4 Test12= 1.59D-14 1.08D-09 XBig12= 1.78D-06 1.78D-04. 62 vectors produced by pass 5 Test12= 1.59D-14 1.08D-09 XBig12= 1.89D-09 4.39D-06. 16 vectors produced by pass 6 Test12= 1.59D-14 1.08D-09 XBig12= 2.17D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 1.59D-14 1.08D-09 XBig12= 2.34D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 531 with 93 vectors. Isotropic polarizability for W= 0.000000 171.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6970.600S Wed Dec 3 10:49:42 2025 -14.33413 -10.30130 -10.25042 -10.24827 -10.24579 -10.24510 -10.24416 -10.23052 -10.23023 -10.21096 -10.20857 -1.04380 -1.03492 -0.99445 -0.95157 -0.92407 -0.90056 -0.79606 -0.77070 -0.73485 -0.68431 -0.67118 -0.65282 -0.64413 -0.59006 -0.56889 -0.55225 -0.53230 -0.51731 -0.50476 -0.48464 -0.47256 -0.46838 -0.46061 -0.45689 -0.44888 -0.42952 -0.42380 -0.42162 -0.40308 -0.39785 -0.39186 -0.38250 -0.35714 -0.34894 -0.34105 -0.32635 -0.30990 -0.28263 -0.28210 -0.26821 -0.25815 -0.25475 -0.22567 -0.07181 -0.04626 0.04419 0.09588 0.10696 0.11198 0.12319 0.12893 0.13141 0.14250 0.14712 0.14839 0.15749 0.16569 0.16730 0.17213 0.17417 0.17734 0.18716 0.19328 0.20549 0.21204 0.23834 0.24523 0.25517 0.26189 0.27196 0.28054 0.29198 0.31304 0.32866 0.35840 0.39030 0.42059 0.45319 0.49003 0.50086 0.50470 0.51018 0.52912 0.53705 0.54723 0.54855 0.55618 0.57122 0.57716 0.58537 0.59446 0.60227 0.60450 0.61654 0.61955 0.62681 0.63570 0.65333 0.65944 0.66838 0.67585 0.69394 0.71194 0.74377 0.75097 0.76148 0.77953 0.78327 0.79673 0.79992 0.80657 0.80868 0.82282 0.83090 0.83622 0.84245 0.85108 0.85921 0.86518 0.87700 0.88310 0.90590 0.90819 0.90954 0.91163 0.92902 0.94567 0.96889 0.97753 0.98614 0.99156 1.01482 1.03434 1.04874 1.06825 1.08558 1.09941 1.12071 1.14185 1.15897 1.21605 1.22482 1.23835 1.24804 1.26451 1.28261 1.29278 1.30339 1.33925 1.34992 1.38059 1.40003 1.41382 1.41971 1.42687 1.43936 1.44811 1.46380 1.47100 1.50349 1.53185 1.54467 1.55423 1.56552 1.62439 1.66584 1.68773 1.69094 1.70278 1.72955 1.73949 1.75188 1.75400 1.78551 1.80702 1.81866 1.82987 1.83589 1.84900 1.87903 1.88222 1.90991 1.92046 1.92786 1.94171 1.95705 1.96822 1.97243 1.97857 1.99119 1.99439 2.00514 2.01039 2.04156 2.05857 2.06414 2.07843 2.08403 2.09820 2.10596 2.11115 2.13699 2.15611 2.16386 2.17932 2.19268 2.21730 2.24399 2.25033 2.27005 2.27382 2.30726 2.32480 2.33153 2.34201 2.35060 2.35495 2.38924 2.39235 2.39870 2.42810 2.43751 2.45361 2.46471 2.47574 2.48761 2.49811 2.51147 2.53638 2.54438 2.57290 2.58024 2.60435 2.62349 2.63175 2.63476 2.65912 2.66825 2.67922 2.70182 2.70600 2.72148 2.73171 2.75742 2.77044 2.78053 2.78649 2.82056 2.82768 2.85683 2.86658 2.89417 2.91330 2.92919 2.93459 2.94471 2.96995 3.00482 3.01866 3.03094 3.07162 3.09149 3.22369 3.23861 3.24944 3.26645 3.27100 3.28149 3.30903 3.34967 3.42790 3.45654 3.47149 3.47510 3.49611 3.52347 3.54975 3.73190 3.94481 3.95529 4.04109 4.09086 4.14167 4.19015 4.27693 4.34664 4.37732 4.44198 4.46815 4.53235 4.56670 4.64994 4.69277 4.70021 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.508489 -0.575106 -0.450604 -0.538597 -0.502838 -0.436251 -0.044869 -0.046076 0.044316 0.044651 0.116040 0.587749 0.234143 0.102752 0.098145 0.092418 0.292524 0.115579 0.089799 0.091899 0.115772 0.113042 0.096270 0.096301 0.112818 0.125281 0.117707 0.138132 0.138695 0.138798 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C C C C C -0.508489 -0.575106 -0.450604 -0.246073 -0.502838 -0.436251 0.160508 0.161594 0.253628 0.253770 0.359028 0.587749 0.234143 0.240884 0.236840 0.231216 0.00000 209.730 28.604 149.889 15.961 -27.248 156.055 226.307 30.539 177.648 20.946 -44.014 197.362 -3.8672 -0.0006 -0.0005 0.0005 1.6255 4.3249 21.2656 31.2352 45.9425 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 21.2373 31.2168 45.9135 66.4906 123.3920 146.9926 190.6641 229.3223 260.4731 271.5150 314.1797 341.3959 394.5707 415.8576 434.8275 452.4862 475.4907 495.2019 553.9171 613.8990 626.7915 631.4217 730.3089 738.5473 787.2749 804.4738 856.2684 870.0688 877.7927 882.8663 928.3480 977.8664 1000.8801 1015.4080 1036.9823 1040.7900 1042.9136 1081.5285 1097.3415 1099.9683 1133.5502 1151.1804 1157.0409 1192.4869 1196.6373 1206.3160 1235.3412 1248.7886 1278.2671 1295.3973 1312.8466 1319.8559 1337.1900 1341.6529 1368.9365 1398.8849 1411.0626 1432.2063 1437.1402 1443.0063 1490.4735 1493.3898 1498.7346 1506.6269 1508.1332 1515.8505 1564.1846 1589.0138 1631.1758 1744.5403 2939.1671 2944.4213 2995.4165 2999.3901 3013.5958 3075.2890 3077.2093 3094.9994 3107.8570 3109.9375 3187.9262 3203.1342 3215.7760 3591.6251 5.2208 6.2225 3.3378 7.9913 4.7795 4.4993 3.6850 3.9454 4.2578 2.1701 4.5968 2.2167 3.1150 2.6947 2.8008 8.3326 6.8533 2.8056 3.6787 1.4294 2.0168 4.2480 4.9652 5.8867 2.7045 3.5259 3.4207 1.8050 2.8438 1.5171 2.5017 1.3670 1.4939 2.7467 3.9901 3.3540 2.3133 2.4469 1.7795 2.5245 5.7426 2.3200 2.9015 2.5310 1.7763 2.7167 1.0808 9.3228 1.2238 1.9000 1.3421 1.4223 1.3453 1.2493 1.2615 1.3045 1.4092 1.3467 1.8767 1.5112 1.0809 1.0867 1.0978 1.1348 2.1220 1.1201 2.2598 8.5201 5.3112 10.4745 1.0720 1.0715 1.0686 1.0696 1.0619 1.0998 1.0916 1.0896 1.0951 1.0957 1.0884 1.0963 1.0928 1.0775 0.0014 0.0036 0.0041 0.0208 0.0429 0.0573 0.0789 0.1222 0.1702 0.0943 0.2673 0.1522 0.2857 0.2746 0.3120 1.0052 0.9129 0.4054 0.6650 0.3174 0.4668 0.9979 1.5603 1.8918 0.9876 1.3445 1.4777 0.8051 1.2910 0.6967 1.2703 0.7701 0.8817 1.6686 2.5280 2.1406 1.4824 1.6863 1.2625 1.7997 4.3475 1.8114 2.2886 2.1205 1.4987 2.3293 0.9718 8.5660 1.1782 1.8785 1.3629 1.4598 1.4173 1.3249 1.3928 1.5040 1.6531 1.6275 2.2837 1.8540 1.4147 1.4279 1.4529 1.5177 2.8436 1.5164 3.2576 12.6750 8.3262 18.7822 5.4562 5.4732 5.6492 5.6694 5.6818 6.1280 6.0902 6.1494 6.2319 6.2440 6.5174 6.6272 6.6583 8.1891 4.7153 0.1220 0.5761 3.7696 3.4013 1.5801 14.1398 11.9255 2.8983 1.0844 13.5802 13.8451 1.3397 4.3645 4.7908 36.0975 22.1413 1.1531 23.1343 104.7718 40.5767 6.6296 0.7083 6.3272 6.9438 14.0563 4.2485 2.5190 39.3524 9.2378 49.2981 0.5374 0.0716 64.4765 53.5267 11.8612 13.9736 14.8910 11.5276 48.9936 177.7953 22.7672 115.4801 100.9815 5.8150 7.0252 4.4766 29.4865 7.3132 21.9081 64.4447 3.5008 99.7268 20.5816 0.6340 52.2423 47.4980 4.2426 38.6424 44.6011 0.2189 0.3150 7.3176 14.0418 12.1702 20.2495 544.9201 2.3296 19.0994 435.0183 47.7666 169.4926 30.7509 167.6410 63.0757 5.0359 92.6474 41.5628 61.7295 47.4237 2.7979 47.2443 1.7998 103.4696 0.02 -0.10 0.11 -0.15 0.20 0.07 0.01 0.02 -0.05 0.02 0.02 -0.11 0.09 -0.10 -0.11 -0.06 0.06 0.11 0.03 -0.09 0.00 0.01 0.04 -0.06 0.02 -0.12 0.13 -0.00 0.02 0.06 0.01 0.04 -0.15 -0.06 0.09 -0.01 -0.02 0.03 -0.01 -0.09 0.11 0.11 0.12 -0.15 -0.11 0.05 -0.08 0.00 0.08 -0.05 -0.16 0.03 -0.10 0.02 0.06 -0.16 -0.06 0.03 -0.02 -0.13 -0.02 0.13 -0.09 0.04 -0.21 0.16 -0.00 -0.05 0.19 -0.03 0.09 0.13 -0.00 0.02 0.05 -0.00 0.13 -0.19 0.00 -0.03 -0.21 -0.18 0.22 0.19 0.21 -0.26 -0.20 0.08 -0.12 0.00 0.18 0.13 0.05 -0.03 -0.09 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