Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 20-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (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 324.0686999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6967,-.0232,-.9471;2.8752,2.3831,-.2449;3.0271,-2.4174,.0919;-3.6433,.8983,-.5532;-3.522,-1.4997,-.348;-2.1287,2.2778,.6414;-5.1304,-.4878,-1.7246;-.8366,-.0047,1.8112;.4983,-.0091,1.1463;-2.0029,-.1089,.8492;1.1605,-1.2156,.9198;1.0843,1.1933,.7506;2.3327,1.1893,.1283;2.4089,-1.2197,.2976;2.9951,-.0173,-.0982;-2.6044,.9869,.3033;-2.487,-1.3375,.5021;-4.045,-.3566,-.8311;2.5672,2.852,-1.5556;2.7545,-3.0832,-1.139;-.8901,-.8489,2.5147;-.934,.8632,2.4741;.7096,-2.1562,1.2268;.5855,2.1405,.9348;-2.0673,-2.2593,.8901;-1.7959,2.4472,1.5812;-2.5958,3.0519,.1833;1.5172,3.1572,-1.6064;2.7675,2.0884,-2.3134;3.1939,3.7236,-1.7636;2.9085,-2.4214,-1.9969;1.7264,-3.4589,-1.1414;3.4365,-3.9335,-1.2267;-5.4687,-1.4096,-1.9636;-5.5571,.3417,-2.1134; g16 Output=mol.log NProcShared=16 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 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9016 1.3634 1.4257 1.3634 1.4257 1.3494 1.3466 1.3491 1.3467 1.4167 1.0113 1.0135 1.412 1.0106 1.0106 1.4913 1.5154 1.1002 1.0964 1.3948 1.3949 1.364 1.3654 1.3949 1.0873 1.3949 1.0862 1.395 1.395 1.0846 1.0946 1.0943 1.0935 1.0944 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 14 16 17 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 18 18 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 116.9797 116.9865 114.9517 114.9556 119.0076 115.6787 116.344 119.4554 119.4561 121.0885 113.9325 109.0472 110.5733 108.4045 111.7068 102.5014 119.9945 119.9979 120.0075 122.5607 119.743 117.6963 119.9928 120.3676 119.6396 120.004 120.7069 119.2827 118.4069 121.6005 119.9926 118.4037 121.5887 120.0076 120.0046 119.9999 119.9954 118.0241 122.738 119.2379 122.7077 114.8397 122.4526 126.9508 116.519 116.5303 109.9735 111.5675 108.2529 109.7549 108.5835 108.6375 111.5603 109.9842 108.2467 109.7556 108.6377 108.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 13 -90.0015 90.0048 70.4832 -51.5468 -171.0327 89.9636 -90.0154 51.5019 -70.5317 170.9798 -179.9828 0.0022 0.0036 -179.9878 -0.0056 179.9945 -0.002 179.9894 144.234 -35.7516 -1.8256 178.1888 -179.9525 0.0552 -0.0505 179.9572 -90.0019 89.9776 31.2403 -148.7802 143.2144 -36.8061 -90.0247 90.0082 148.3764 -31.5906 36.1664 -143.8007 179.9838 -0.0859 0.0042 179.9345 -179.9799 0.9452 -0.0004 -179.0753 -179.9767 0.0081 -0.009 179.9758 179.9795 -0.0206 0.0108 -179.9892 -179.9836 -0.0042 0.0856 -179.935 -179.9973 -0.0035 -0.9092 179.0846 -0.0291 179.997 179.9774 0.0035 0.0051 179.979 -179.9735 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00197 0.00411 0.00473 0.01134 0.01207 0.01346 0.01487 0.01604 0.01677 0.01821 0.02009 0.02156 0.02163 0.02167 0.02175 0.02182 0.02215 0.02269 0.02377 0.02451 0.02538 0.03229 0.03292 0.03644 0.05114 0.05146 0.06431 0.10132 0.10205 0.10553 0.10656 0.10665 0.13673 0.15203 0.15736 0.15864 0.15936 0.15960 0.16002 0.16011 0.16032 0.16070 0.16139 0.16146 0.16208 0.16479 0.18190 0.22036 0.22354 0.22945 0.23502 0.23555 0.24301 0.24695 0.24883 0.24921 0.25023 0.25065 0.26032 0.26594 0.28318 0.29641 0.31758 0.32073 0.33717 0.33973 0.34134 0.34284 0.34306 0.34406 0.34421 0.34452 0.34500 0.35157 0.35315 0.35418 0.40213 0.41644 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2.00064 2.10786 2.04767 2.04592 2.02198 2.02750 2.02294 2.01792 1.89268 1.89263 1.88378 1.92760 1.84076 2.11088 2.10006 2.07186 2.14952 2.13355 1.99967 2.11277 2.10763 2.06276 2.11479 2.10961 2.05867 2.08156 2.11715 2.08357 2.08292 2.11308 2.08626 2.09317 2.09260 2.09708 2.02937 2.12791 2.12569 2.18529 2.02100 2.07687 2.21163 2.03301 2.03807 1.93325 1.93606 1.85434 1.91530 1.91270 1.91121 1.93609 1.93346 1.85453 1.91511 1.91098 1.91269 -1.69901 1.48833 1.04938 -1.08206 3.12539 1.69087 -1.49724 1.08385 -1.04750 -3.12373 3.11264 -0.00720 0.01438 -3.09257 -0.00421 3.13050 -0.00880 3.09807 2.92384 -0.23948 0.21717 -2.94614 -2.81890 0.35379 -0.35506 2.81763 -0.76906 2.40270 1.34843 -1.76300 -2.94419 0.22756 -1.17820 1.99690 2.98271 -0.12537 0.97870 -2.12938 -3.10043 0.03304 0.01147 -3.13824 3.10211 -0.02306 -0.00999 -3.13516 -3.11416 0.05038 -0.00374 -3.12238 3.12062 -0.01389 0.00987 -3.12463 3.08887 -0.00693 -0.04481 -3.14061 -3.09276 0.00398 0.03287 3.12961 -0.01690 3.09656 -3.11270 0.00076 0.01917 -3.09429 3.11416 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000033 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.860099e-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 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9057 1.3732 1.4381 1.3735 1.4379 1.3426 1.3437 1.3428 1.3461 1.3604 1.0069 1.009 1.372 1.0095 1.0095 1.5249 1.5103 1.0974 1.098 1.3992 1.3981 1.4238 1.3861 1.3951 1.0852 1.3978 1.0861 1.4002 1.4027 1.0904 1.0956 1.0946 1.0908 1.0947 1.0956 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 14 16 17 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 18 18 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.606 114.5658 116.9486 114.6282 120.7717 117.3229 117.2225 115.8512 116.1674 115.9061 115.6183 108.4427 108.4399 107.9328 110.4437 105.4678 120.9444 120.3247 118.7089 123.1586 122.2437 114.5727 121.0525 120.7583 118.1876 121.1685 120.8718 117.9533 119.2648 121.3039 119.38 119.3428 121.0704 119.5336 119.9297 119.8972 120.1536 116.2741 121.9204 121.7933 125.2078 115.795 118.996 126.7169 116.4827 116.7728 110.7668 110.9283 106.246 109.7389 109.5895 109.504 110.9295 110.7791 106.257 109.7279 109.4911 109.5893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 -97.3462 85.2748 60.125 -61.9974 179.0712 96.88 -85.7851 62.1004 -60.0174 -178.9765 178.3412 -0.4123 0.8241 -177.1915 -0.2408 179.3643 -0.5042 177.5063 167.5232 -13.7216 12.4434 -168.8014 -161.5114 20.2702 -20.3431 161.4385 -44.0634 137.6649 77.26 -101.0118 -168.6893 13.0389 -67.506 114.4143 170.8968 -7.1829 56.0754 -122.0043 -177.6416 1.893 0.6575 -179.8078 177.7376 -1.3214 -0.5724 -179.6314 -178.4284 2.8866 -0.2142 -178.8992 178.7981 -0.7954 0.5657 -179.0278 176.9792 -0.3972 -2.5671 -179.9435 -177.2021 0.2279 1.8835 179.3135 -0.9685 177.4196 -178.3444 0.0437 1.0987 -177.29 178.4285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.0686999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6967,-.0232,-.9471;2.8752,2.3831,-.2449;3.0271,-2.4174,.0919;-3.6433,.8983,-.5532;-3.522,-1.4997,-.348;-2.1287,2.2778,.6414;-5.1304,-.4878,-1.7246;-.8366,-.0047,1.8112;.4983,-.0091,1.1463;-2.0029,-.1089,.8492;1.1605,-1.2156,.9198;1.0843,1.1933,.7506;2.3327,1.1893,.1283;2.4089,-1.2197,.2976;2.9951,-.0173,-.0982;-2.6044,.9869,.3033;-2.487,-1.3375,.5021;-4.045,-.3566,-.8311;2.5672,2.852,-1.5556;2.7545,-3.0832,-1.139;-.8901,-.8489,2.5147;-.934,.8632,2.4741;.7096,-2.1562,1.2268;.5855,2.1405,.9348;-2.0673,-2.2593,.8901;-1.7959,2.4472,1.5812;-2.5958,3.0519,.1833;1.5172,3.1572,-1.6064;2.7675,2.0884,-2.3134;3.1939,3.7236,-1.7636;2.9085,-2.4214,-1.9969;1.7264,-3.4589,-1.1414;3.4365,-3.9335,-1.2267;-5.4687,-1.4096,-1.9636;-5.5571,.3417,-2.1134; 0.000000 3.098585 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0.56615 0.57197 0.57988 0.59168 0.60052 0.61140 0.61413 0.62307 0.62880 0.63812 0.64069 0.64713 0.65016 0.65572 0.66688 0.66987 0.67543 0.68928 0.69601 0.70993 0.72260 0.72971 0.74021 0.74586 0.77767 0.78651 0.79562 0.80533 0.81341 0.81702 0.82768 0.82854 0.83662 0.84178 0.85110 0.85729 0.85929 0.86383 0.86575 0.87572 0.87751 0.88817 0.89290 0.91185 0.91537 0.92099 0.93647 0.94118 0.94475 0.94899 0.96341 0.97242 0.97981 1.00152 1.01294 1.04857 1.05801 1.07036 1.08073 1.08447 1.09912 1.10479 1.11715 1.12085 1.14396 1.17145 1.19215 1.22039 1.22717 1.24895 1.25026 1.26748 1.28424 1.29392 1.31511 1.32324 1.33641 1.34865 1.35681 1.36827 1.38155 1.38576 1.39279 1.40192 1.41362 1.42611 1.47121 1.48751 1.49348 1.51299 1.52420 1.53381 1.57051 1.57989 1.59043 1.60976 1.63952 1.64446 1.67196 1.68556 1.70400 1.74356 1.75247 1.75744 1.77259 1.78593 1.79983 1.81262 1.81300 1.83407 1.84338 1.85280 1.87462 1.89909 1.90091 1.90487 1.91628 1.92391 1.93914 1.94402 1.94757 1.95234 1.95701 1.97688 1.97927 1.99529 2.01192 2.03291 2.03534 2.03922 2.04443 2.05454 2.06102 2.06652 2.07967 2.08362 2.08652 2.10081 2.11379 2.11694 2.13107 2.14632 2.18169 2.18857 2.21053 2.22011 2.25246 2.27439 2.28401 2.29283 2.29489 2.30149 2.31136 2.31960 2.34375 2.35604 2.36534 2.37973 2.38552 2.42825 2.44648 2.46558 2.46931 2.48798 2.49631 2.50348 2.51078 2.51769 2.53555 2.54018 2.54722 2.55839 2.56568 2.58798 2.59895 2.61284 2.62404 2.62437 2.64560 2.64904 2.65934 2.67309 2.68387 2.71849 2.72714 2.74393 2.75666 2.76219 2.77540 2.78630 2.80161 2.81597 2.82707 2.83597 2.84231 2.84761 2.87089 2.88186 2.88841 2.94403 2.96718 2.98040 3.02080 3.04337 3.06398 3.09277 3.13765 3.19559 3.19744 3.20441 3.21351 3.24461 3.25566 3.31359 3.35021 3.37530 3.38773 3.40919 3.41647 3.43528 3.43807 3.46814 3.54990 3.59383 3.62153 3.66549 3.99823 4.05037 4.06304 4.11358 4.14124 4.16196 4.18906 4.19950 4.28871 4.32157 4.34848 4.40383 4.42218 4.42808 4.43775 4.56186 4.58216 4.72720 4.84587 8.65675 73.87707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.118440 -0.545393 -0.544928 -0.578885 -0.534477 -0.650154 -0.637766 -0.333695 0.104655 0.087277 -0.129877 -0.154501 0.306053 0.302040 0.003303 0.463131 0.048194 0.599460 -0.088128 -0.088101 0.141619 0.125801 0.106575 0.109690 0.104967 0.291928 0.290903 0.119572 0.121921 0.133024 0.121420 0.120021 0.132813 0.285128 0.284849 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2515 4.7380 -2.2009 5.6888 -132.2898 -119.4546 -121.3544 -0.6412 -3.9030 0.1311 -7.9235 4.9117 3.0118 -0.6412 -3.9030 0.1311 -299.1372 90.7010 21.9917 -37.5138 26.9227 -62.5351 -52.4857 8.9491 -16.9211 -6.0146 -7254.3705 -1630.9386 -875.7697 -212.3688 374.8565 -394.2368 -136.2251 199.9481 -134.2893 -1580.3531 -1458.0292 -404.3920 -34.2444 33.6722 -191.6650 0 -3445.6142116 7.947E-9 1.291E-6 -5.8909575,3.6517371,2.2392205,-0.4767142,-2.9017865,0.097478 C01 [X(C13H15Br1N4O2)] -0.8858111 1.8640797 -0.865907 0.000000141 -0.000000115 0.000001234 -0.000000294 0.000001007 -0.000001542 0.000000073 -0.000000392 0.000002820 0.000000529 -0.000000850 -0.000000449 -0.000000161 0.000000440 0.000000569 -0.000000114 -0.000000966 -0.000001681 0.000000429 -0.000001422 0.000000651 -0.000000403 0.000001618 -0.000000426 -0.000000347 0.000001068 -0.000000206 -0.000000059 0.000000918 -0.000000205 -0.000000096 0.000000577 0.000001209 0.000000138 0.000001509 -0.000001143 -0.000000286 0.000000840 -0.000000705 0.000000597 0.000000598 0.000001389 -0.000000215 0.000000266 0.000000525 -0.000000378 -0.000000569 -0.000001387 0.000000109 0.000001684 0.000001182 -0.000000151 -0.000000856 0.000000884 -0.000000209 -0.000000089 -0.000002449 0.000000554 -0.000001638 0.000002668 -0.000000473 0.000002701 -0.000000081 -0.000000476 0.000001959 -0.000001711 0.000000052 0.000000568 0.000001786 -0.000000540 0.000001737 -0.000002075 -0.000000193 0.000002127 0.000001111 -0.000000147 -0.000000444 -0.000002079 0.000000108 -0.000001807 -0.000002242 -0.000000214 -0.000000382 -0.000002997 -0.000000022 -0.000000941 -0.000001752 -0.000000301 0.000000160 -0.000003002 0.000000487 -0.000002209 0.000002223 0.000000539 -0.000002076 0.000002531 0.000000651 -0.000001913 0.000003934 0.000000304 -0.000000940 0.000001231 0.000000369 -0.000002169 0.000000187 324.0686999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7107,-.32,-.7651;3.5264,2.1902,.6194;2.3682,-2.3411,-.5987;-3.6307,-.0052,-.9598;-3.9647,-1.6454,.766;-1.9055,1.5083,-.8998;-5.3226,-1.5697,-1.1072;-.9569,.4725,1.7161;.4094,.289,1.0644;-2.1305,-.0715,.9366;.7664,-.9271,.4719;1.3447,1.3281,1.0811;2.6188,1.1635,.5305;2.0334,-1.1133,-.0818;2.9623,-.0626,-.0521;-2.5646,.4788,-.3027;-2.8974,-1.1303,1.3973;-4.2713,-1.0447,-.399;3.6084,3.0201,-.5522;2.2021,-2.4558,-2.0224;-.9435,-.022,2.6957;-1.0996,1.5401,1.929;.0654,-1.7548,.4378;1.1068,2.2847,1.537;-2.6385,-1.5959,2.3487;-1.2202,2.0442,-.393;-2.3609,1.96,-1.6788;2.6413,3.4891,-.7645;3.9363,2.4395,-1.4204;4.3476,3.7907,-.3292;2.8529,-1.7512,-2.5501;1.1589,-2.2803,-2.3074;2.4852,-3.4769,-2.2816;-5.9698,-2.1364,-.579;-5.7322,-.9687,-1.8072; 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 0 0 0 0 0 324.0686999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;7;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nBr0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7107,-.32,-.7651;3.5264,2.1902,.6194;2.3682,-2.3411,-.5987;-3.6307,-.0052,-.9598;-3.9647,-1.6454,.766;-1.9055,1.5083,-.8998;-5.3226,-1.5697,-1.1072;-.9569,.4725,1.7161;.4094,.289,1.0644;-2.1305,-.0715,.9366;.7664,-.9271,.4719;1.3447,1.3281,1.0811;2.6188,1.1635,.5305;2.0334,-1.1133,-.0819;2.9623,-.0626,-.0521;-2.5646,.4788,-.3027;-2.8974,-1.1303,1.3973;-4.2713,-1.0447,-.399;3.6084,3.0201,-.5522;2.2021,-2.4558,-2.0224;-.9435,-.022,2.6957;-1.0996,1.5401,1.929;.0654,-1.7548,.4377;1.1068,2.2847,1.537;-2.6385,-1.5959,2.3487;-1.2202,2.0442,-.393;-2.3609,1.96,-1.6788;2.6413,3.4891,-.7645;3.9363,2.4395,-1.4204;4.3476,3.7907,-.3292;2.8529,-1.7512,-2.5501;1.1589,-2.2803,-2.3074;2.4852,-3.4769,-2.2816;-5.9698,-2.1364,-.579;-5.7322,-.9687,-1.8072; 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 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9057 1.3732 1.4381 1.3735 1.4379 1.3426 1.3437 1.3428 1.3461 1.3604 1.0069 1.009 1.372 1.0095 1.0095 1.5249 1.5103 1.0974 1.098 1.3992 1.3981 1.4238 1.3861 1.3951 1.0852 1.3978 1.0861 1.4002 1.4027 1.0904 1.0956 1.0946 1.0908 1.0947 1.0956 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 14 16 17 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 18 18 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.606 114.5658 116.9486 114.6282 120.7717 117.3229 117.2225 115.8512 116.1674 115.9061 115.6183 108.4427 108.4399 107.9328 110.4437 105.4678 120.9444 120.3247 118.7089 123.1586 122.2437 114.5727 121.0525 120.7583 118.1876 121.1685 120.8718 117.9533 119.2648 121.3039 119.38 119.3428 121.0704 119.5336 119.9297 119.8972 120.1536 116.2741 121.9204 121.7933 125.2078 115.795 118.996 126.7169 116.4827 116.7728 110.7668 110.9283 106.246 109.7389 109.5895 109.504 110.9295 110.7791 106.257 109.7279 109.4911 109.5893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 13 -97.3462 85.2748 60.125 -61.9974 179.0712 96.88 -85.7851 62.1004 -60.0174 -178.9765 178.3412 -0.4123 0.8241 -177.1915 -0.2408 179.3643 -0.5042 177.5063 167.5232 -13.7216 12.4434 -168.8014 -161.5114 20.2702 -20.3431 161.4385 -44.0634 137.6649 77.26 -101.0118 -168.6893 13.0389 -67.506 114.4143 170.8968 -7.1829 56.0754 -122.0043 -177.6416 1.893 0.6575 -179.8078 177.7376 -1.3214 -0.5724 -179.6314 -178.4284 2.8866 -0.2142 -178.8992 178.7981 -0.7954 0.5657 -179.0278 176.9792 -0.3972 -2.5671 -179.9435 -177.2021 0.2279 1.8835 179.3135 -0.9685 177.4196 -178.3444 0.0437 1.0987 -177.29 178.4285 0.0399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00191 0.00415 0.00426 0.00435 0.00737 0.00986 0.01058 0.01131 0.01133 0.01291 0.01463 0.01681 0.01875 0.01955 0.02148 0.02359 0.02386 0.02465 0.02505 0.02858 0.02961 0.03678 0.03803 0.03994 0.04916 0.05137 0.05333 0.08701 0.08706 0.08767 0.08769 0.08852 0.11118 0.11182 0.11473 0.11931 0.12408 0.12707 0.12759 0.12862 0.13084 0.13311 0.14640 0.17399 0.17623 0.18146 0.18496 0.18649 0.18830 0.18897 0.19265 0.19619 0.20036 0.20187 0.20492 0.20851 0.20966 0.22705 0.23248 0.23705 0.24728 0.25397 0.26238 0.29047 0.31412 0.32277 0.32708 0.33025 0.33382 0.33481 0.33754 0.34455 0.34559 0.34794 0.34918 0.35755 0.36236 0.36421 0.36600 0.37053 0.38534 0.38584 0.40289 0.40664 0.45155 0.45942 0.46095 0.46557 0.47488 0.47787 0.48084 0.48801 0.49291 0.49869 0.51476 0.51772 0.55811 0.59190 Angle between quadratic step and forces= 66.86 degrees. 1 2 0.00000555 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.60130 2.59504 2.71763 2.59557 2.71733 2.53723 2.53913 2.53746 2.54377 2.57073 1.90280 1.90681 2.59265 1.90761 1.90761 2.88158 2.85399 2.07378 2.07492 2.64401 2.64203 2.69056 2.61937 2.63645 2.05066 2.64138 2.05235 2.64607 2.65077 2.06057 2.07040 2.06856 2.06138 2.06874 2.07037 2.06143 2.00025 1.99955 2.04114 2.00064 2.10786 2.04767 2.04592 2.02199 2.02750 2.02294 2.01792 1.89268 1.89263 1.88378 1.92761 1.84076 2.11088 2.10006 2.07186 2.14952 2.13355 1.99967 2.11277 2.10763 2.06276 2.11479 2.10961 2.05867 2.08156 2.11715 2.08357 2.08292 2.11308 2.08626 2.09317 2.09260 2.09708 2.02937 2.12791 2.12569 2.18529 2.02100 2.07687 2.21163 2.03301 2.03807 1.93325 1.93606 1.85434 1.91530 1.91270 1.91121 1.93609 1.93346 1.85454 1.91511 1.91098 1.91269 -1.69901 1.48833 1.04938 -1.08206 3.12538 1.69088 -1.49723 1.08386 -1.04750 -3.12373 3.11264 -0.00720 0.01438 -3.09258 -0.00420 3.13050 -0.00880 3.09807 2.92383 -0.23949 0.21718 -2.94614 -2.81891 0.35378 -0.35505 2.81763 -0.76905 2.40270 1.34844 -1.76299 -2.94418 0.22757 -1.17820 1.99691 2.98271 -0.12537 0.97870 -2.12938 -3.10043 0.03304 0.01148 -3.13824 3.10211 -0.02306 -0.00999 -3.13516 -3.11416 0.05038 -0.00374 -3.12238 3.12061 -0.01388 0.00987 -3.12463 3.08887 -0.00693 -0.04481 -3.14061 -3.09276 0.00398 0.03287 3.12961 -0.01690 3.09656 -3.11270 0.00076 0.01918 -3.09429 3.11417 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.60130 2.59504 2.71763 2.59557 2.71733 2.53722 2.53913 2.53746 2.54377 2.57073 1.90280 1.90681 2.59265 1.90761 1.90761 2.88158 2.85399 2.07378 2.07492 2.64401 2.64203 2.69057 2.61937 2.63645 2.05066 2.64138 2.05235 2.64607 2.65077 2.06057 2.07040 2.06856 2.06138 2.06874 2.07037 2.06143 2.00025 1.99955 2.04114 2.00064 2.10786 2.04767 2.04592 2.02198 2.02750 2.02294 2.01792 1.89268 1.89263 1.88378 1.92760 1.84076 2.11088 2.10006 2.07186 2.14952 2.13355 1.99967 2.11277 2.10763 2.06276 2.11479 2.10961 2.05867 2.08156 2.11715 2.08357 2.08292 2.11308 2.08625 2.09317 2.09260 2.09707 2.02937 2.12791 2.12569 2.18529 2.02100 2.07687 2.21163 2.03301 2.03807 1.93325 1.93606 1.85434 1.91530 1.91270 1.91121 1.93609 1.93346 1.85453 1.91511 1.91098 1.91269 -1.69901 1.48833 1.04938 -1.08206 3.12539 1.69088 -1.49723 1.08386 -1.04750 -3.12373 3.11264 -0.00720 0.01438 -3.09257 -0.00420 3.13050 -0.00880 3.09807 2.92383 -0.23948 0.21717 -2.94614 -2.81891 0.35378 -0.35506 2.81763 -0.76905 2.40270 1.34844 -1.76299 -2.94419 0.22757 -1.17821 1.99690 2.98271 -0.12537 0.97870 -2.12938 -3.10043 0.03304 0.01148 -3.13824 3.10210 -0.02306 -0.00999 -3.13516 -3.11416 0.05038 -0.00374 -3.12238 3.12061 -0.01389 0.00987 -3.12463 3.08887 -0.00693 -0.04481 -3.14061 -3.09276 0.00398 0.03287 3.12961 -0.01690 3.09656 -3.11269 0.00076 0.01917 -3.09429 3.11416 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000019 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.259405e-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 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 15 13 19 14 20 16 18 17 18 16 26 27 18 34 35 9 10 21 22 11 12 16 17 14 23 13 24 15 15 25 28 29 30 31 32 33 1.9057 1.3732 1.4381 1.3735 1.4379 1.3426 1.3437 1.3428 1.3461 1.3604 1.0069 1.009 1.372 1.0095 1.0095 1.5249 1.5103 1.0974 1.098 1.3992 1.3981 1.4238 1.3861 1.3951 1.0852 1.3978 1.0861 1.4002 1.4027 1.0904 1.0956 1.0946 1.0908 1.0947 1.0956 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 14 16 17 16 16 26 18 18 34 9 9 9 10 10 21 8 8 11 8 8 16 9 9 14 9 9 13 2 2 12 3 3 11 1 1 13 4 4 6 5 5 10 4 4 5 2 2 2 28 28 29 3 3 3 31 31 32 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 18 18 26 27 27 34 35 35 10 21 22 21 22 22 11 12 12 16 17 17 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 6 10 10 10 25 25 5 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.606 114.5658 116.9486 114.6282 120.7717 117.3229 117.2225 115.8512 116.1674 115.9061 115.6183 108.4427 108.4399 107.9328 110.4437 105.4678 120.9444 120.3247 118.7089 123.1586 122.2437 114.5727 121.0525 120.7583 118.1876 121.1685 120.8718 117.9533 119.2648 121.3039 119.38 119.3428 121.0704 119.5336 119.9297 119.8972 120.1536 116.2741 121.9204 121.7933 125.2078 115.795 118.996 126.7169 116.4827 116.7728 110.7668 110.9283 106.246 109.7389 109.5895 109.504 110.9295 110.7791 106.257 109.7279 109.4911 109.5893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 26 26 27 27 34 34 35 35 10 10 21 21 22 22 9 9 21 21 22 22 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 23 23 9 9 24 24 2 2 12 12 3 3 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 28 29 30 11 15 31 32 33 6 10 5 7 10 25 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 23 14 23 13 24 13 24 4 6 4 6 5 25 5 25 3 15 3 15 2 15 2 15 1 14 1 14 1 13 1 -97.3462 85.2748 60.125 -61.9974 179.0712 96.88 -85.7851 62.1004 -60.0174 -178.9765 178.3412 -0.4123 0.8241 -177.1915 -0.2408 179.3643 -0.5042 177.5063 167.5232 -13.7216 12.4434 -168.8014 -161.5114 20.2702 -20.3431 161.4385 -44.0634 137.6649 77.26 -101.0118 -168.6893 13.0389 -67.506 114.4143 170.8968 -7.1829 56.0754 -122.0043 -177.6416 1.893 0.6575 -179.8078 177.7376 -1.3214 -0.5724 -179.6314 -178.4284 2.8866 -0.2142 -178.8992 178.7981 -0.7954 0.5657 -179.0278 176.9792 -0.3972 -2.5671 -179.9435 -177.2021 0.2279 1.8835 179.3135 -0.9685 177.4196 -178.3444 0.0437 1.0987 -177.29 178.4285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 35 35 35 1.00e+00 60 F 0.000000 3.101762 0.000000 3.098334 4.832993 0.000000 8.349644 7.650996 6.447794 0.000000 8.908637 8.417222 6.515541 2.404181 0.000000 6.865548 5.681454 5.759621 2.295725 4.118309 0.000000 10.116598 9.768415 7.746083 2.309068 2.314759 4.603579 0.000000 6.237512 4.924753 4.932641 3.812871 3.799338 2.969152 5.585730 0.000000 4.713735 3.678036 3.676998 4.528442 4.792079 3.271674 6.405183 1.524867 0.000000 7.054084 6.100523 5.267522 2.418961 2.422909 2.432836 4.075633 1.510267 2.568580 0.000000 4.178047 4.166165 2.389783 4.715368 4.794384 3.866813 6.323154 2.544992 1.399152 3.056215 0.000000 4.177912 2.390844 4.163198 5.540508 6.093479 3.810529 7.591948 2.536279 1.398101 3.749228 2.406580 0.000000 2.873198 1.373236 3.690482 6.530193 7.161565 4.757574 8.556739 3.830030 2.435412 4.924058 2.793814 1.397757 0.000000 2.874777 3.692480 1.373519 5.837883 6.081033 4.801785 7.441072 3.832676 2.432668 4.411439 1.395149 2.790601 2.429318 0.000000 1.905726 2.417561 2.417205 6.655410 7.152411 5.184775 8.486614 4.332748 2.808415 5.187856 2.417323 2.415532 1.400240 1.402729 0.000000 7.333646 6.393678 5.689675 1.342642 2.759471 1.360371 3.528472 2.580759 3.278700 1.423786 3.697651 4.233013 5.294412 4.870873 5.558972 0.000000 7.950865 7.272943 5.759954 2.712808 1.342767 3.636231 3.513783 2.536919 3.613910 1.386112 3.784379 4.913136 6.036679 5.147912 6.129941 2.364285 0.000000 9.018674 8.503281 6.767894 1.343651 1.346104 3.516411 1.371971 4.214344 5.082294 2.704420 5.113844 6.273754 7.294790 6.313067 7.308176 2.289811 2.263072 0.000000 3.523713 1.438110 5.502929 7.856438 8.992028 5.728033 10.056680 5.698946 4.506201 6.686552 4.970531 3.264182 2.366117 4.448285 3.189184 6.680307 7.959388 8.867705 0.000000 3.526438 5.506261 1.437948 6.415322 6.816238 5.817818 7.631728 5.703576 4.502933 5.763003 3.258745 4.968389 4.448616 2.365682 3.191764 5.855864 6.281432 6.821450 5.841652 0.000000 6.636000 5.402306 5.215239 4.536954 3.935312 4.024291 6.002750 1.097395 2.142023 2.122684 2.947640 3.108992 4.334049 4.215184 4.775670 3.445151 2.594559 4.658007 6.365820 6.170797 0.000000 6.669226 4.851545 5.786112 4.139992 4.439464 2.941528 6.059909 1.097998 2.142432 2.155209 3.419485 2.595878 3.990576 4.571688 4.795049 2.872777 3.262777 4.707462 5.523812 6.517873 1.747163 0.000000 5.008413 5.251114 2.592463 4.321535 4.044951 4.039956 5.608158 2.764061 2.165221 2.811481 1.085163 3.399200 3.878740 2.134079 3.390404 3.529077 3.176349 4.473464 6.027618 3.333038 3.019722 3.799689 0.000000 5.007225 2.589408 5.248828 5.824250 6.462244 3.951606 7.948907 2.752328 2.166209 4.048775 3.400927 1.086056 2.134575 3.876338 3.387898 4.486081 5.264548 6.614920 3.341190 6.028403 3.296608 2.361467 4.313969 0.000000 8.082951 7.438417 5.857418 3.802730 2.065496 4.552513 4.375813 2.739670 3.806804 2.139068 3.944996 5.101175 6.209589 5.288340 6.283508 3.367425 1.090405 3.243390 8.291314 6.578511 2.338855 3.518334 3.314804 5.453897 0.000000 6.395581 4.855499 5.670074 3.214373 4.742256 1.006919 5.513652 2.643491 2.803628 2.659489 3.677445 3.043668 4.045528 4.544523 4.695501 2.065457 4.011928 4.341760 4.928785 5.883655 3.726377 2.379113 4.095767 3.032728 4.772687 0.000000 7.486015 6.324113 6.483047 2.447719 4.641958 1.009042 4.642962 3.963479 4.241673 3.319676 4.768734 4.663357 5.505681 5.595084 5.922225 2.031970 4.393127 3.783592 6.166480 6.359086 5.007324 3.844869 4.915891 4.740411 5.379724 1.720932 0.000000 4.334955 2.094237 5.838947 7.182409 8.505614 4.961477 9.441023 5.310486 4.308969 6.192136 4.954526 3.123697 2.661995 4.692380 3.636713 6.031327 7.529271 8.274887 1.095608 6.092429 6.095302 5.004852 5.964841 3.017011 7.964019 4.139678 5.310005 0.000000 2.940091 2.095472 5.097853 7.965446 9.159275 5.938460 10.094478 6.135983 4.820548 6.976155 4.996295 3.769459 2.677648 4.246834 3.013611 6.881506 8.208658 8.974845 1.094637 5.228238 6.842067 6.114546 6.002366 4.095827 8.585893 5.272644 6.320673 1.791276 0.000000 4.149688 2.033676 6.448968 8.857735 9.992217 6.681059 11.083805 6.582667 5.450962 7.647516 5.976977 4.131651 3.260362 5.428297 4.104177 7.664674 8.926724 9.882863 1.090837 6.818309 7.189065 6.311617 7.048218 4.031511 9.219053 5.835564 7.083501 1.786529 1.784794 0.000000 2.947250 5.102440 2.095418 6.900343 7.582013 5.999215 8.303786 6.136786 4.816439 6.309749 3.763613 4.994253 4.247396 2.677831 3.017204 6.274819 7.002388 7.475363 5.227628 1.094731 6.702341 6.820407 4.086220 6.003506 7.360507 5.970640 6.458753 5.540269 4.473562 6.154666 0.000000 4.340161 5.844400 2.094233 5.471042 6.008294 5.072010 6.629820 5.314406 4.304910 5.120777 3.115984 4.953459 4.695155 2.660742 3.640960 5.049362 5.612546 5.886939 6.097139 1.095590 5.877984 6.135433 3.001257 5.968359 6.047071 5.293998 5.546505 6.153410 5.547767 7.137105 1.791217 0.000000 4.149567 6.451102 2.033696 7.155720 7.364987 6.785287 8.122664 6.589945 5.448575 6.577106 4.127594 5.974664 5.427602 3.260282 4.105561 6.713018 6.929163 7.423662 6.816428 1.090860 6.961725 7.466648 4.026879 7.048256 7.157468 6.912287 7.308050 7.131050 6.152400 7.752356 1.784748 1.786530 0.000000 10.835471 10.503958 8.340563 3.187220 2.463815 5.468512 1.009462 6.099407 7.019825 4.615289 6.924131 8.261962 9.267388 8.083613 9.184749 4.302462 3.789124 2.027091 10.878072 8.304533 6.360621 6.597372 6.132156 8.608259 4.467776 6.330190 5.569040 10.287496 10.944296 11.901301 9.048385 7.336625 8.728265 0.000000 10.514780 10.079077 8.304229 2.462212 3.194197 4.647762 1.009462 6.106856 6.895441 4.615755 6.886781 7.981154 8.930274 7.956225 8.915953 3.793722 4.281405 2.030477 10.233868 8.075291 6.641018 6.458601 6.266554 8.278882 5.218743 5.606773 4.467581 9.543313 10.258883 11.244437 8.652589 7.032567 8.604720 1.711268 0.000000 0.5699413 0.1259387 0.1143358 1 -3445.61421161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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=2936592256. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 2.40D+02 5.96D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.26D+01 7.02D-01. 105 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 2.72D-01 6.25D-02. 105 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.33D-03 3.13D-03. 105 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 2.99D-06 1.40D-04. 87 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 3.50D-09 4.78D-06. 22 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.23D-12 1.75D-07. 3 vectors produced by pass 7 Test12= 2.61D-14 1.00D-09 XBig12= 2.83D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 108 vectors. Isotropic polarizability for W= 0.000000 246.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6025.500S 2021-09-20T17:51:03.000 -19.17354 -19.17301 -14.35361 -14.34231 -14.31886 -14.31543 -10.28328 -10.27194 -10.26044 -10.26025 -10.24645 -10.23497 -10.23468 -10.22634 -10.21251 -10.20346 -10.19728 -10.19566 -10.19153 -8.59269 -6.54648 -6.53377 -6.53309 -2.66214 -2.65861 -2.65808 -2.64794 -2.64793 -1.06008 -1.05753 -0.99588 -0.93840 -0.88859 -0.87214 -0.85687 -0.82061 -0.78754 -0.76162 -0.74186 -0.69845 -0.69023 -0.68051 -0.64831 -0.62863 -0.60364 -0.58559 -0.55732 -0.54694 -0.52159 -0.51293 -0.50485 -0.48704 -0.48656 -0.46933 -0.46394 -0.45787 -0.45582 -0.44748 -0.43996 -0.43927 -0.42965 -0.41350 -0.40164 -0.39932 -0.38574 -0.38396 -0.36744 -0.36013 -0.35496 -0.34543 -0.31782 -0.31348 -0.30364 -0.29098 -0.28480 -0.27819 -0.25163 -0.24880 -0.24842 -0.23973 -0.21455 -0.01971 -0.01503 -0.00721 0.00121 0.01400 0.08546 0.10085 0.10446 0.11334 0.11685 0.11938 0.12866 0.13543 0.14481 0.15005 0.15591 0.15835 0.16503 0.16640 0.17093 0.17135 0.17430 0.17640 0.18376 0.23321 0.24599 0.25073 0.26073 0.26605 0.28503 0.29129 0.29695 0.30528 0.32315 0.34151 0.35019 0.37581 0.38251 0.39968 0.40819 0.41904 0.43559 0.44636 0.44908 0.45897 0.47355 0.47719 0.48626 0.49843 0.50560 0.51302 0.51681 0.52026 0.53151 0.53852 0.54745 0.55648 0.56615 0.57197 0.57988 0.59168 0.60052 0.61140 0.61413 0.62307 0.62880 0.63812 0.64069 0.64713 0.65016 0.65572 0.66688 0.66987 0.67543 0.68928 0.69601 0.70993 0.72260 0.72971 0.74021 0.74586 0.77767 0.78651 0.79562 0.80533 0.81341 0.81702 0.82768 0.82854 0.83662 0.84178 0.85110 0.85729 0.85929 0.86383 0.86575 0.87572 0.87751 0.88817 0.89290 0.91185 0.91537 0.92099 0.93647 0.94118 0.94475 0.94899 0.96341 0.97242 0.97981 1.00152 1.01294 1.04857 1.05801 1.07036 1.08073 1.08447 1.09912 1.10479 1.11715 1.12085 1.14396 1.17145 1.19215 1.22039 1.22717 1.24895 1.25026 1.26748 1.28424 1.29392 1.31511 1.32324 1.33641 1.34865 1.35681 1.36827 1.38155 1.38576 1.39279 1.40192 1.41362 1.42611 1.47121 1.48751 1.49348 1.51299 1.52420 1.53381 1.57051 1.57989 1.59043 1.60976 1.63952 1.64446 1.67196 1.68556 1.70400 1.74356 1.75247 1.75744 1.77259 1.78593 1.79983 1.81262 1.81300 1.83407 1.84338 1.85280 1.87462 1.89909 1.90091 1.90487 1.91628 1.92391 1.93914 1.94402 1.94757 1.95234 1.95701 1.97688 1.97927 1.99529 2.01192 2.03291 2.03534 2.03922 2.04443 2.05454 2.06102 2.06652 2.07967 2.08362 2.08652 2.10081 2.11379 2.11694 2.13107 2.14632 2.18169 2.18857 2.21053 2.22011 2.25246 2.27439 2.28401 2.29283 2.29489 2.30149 2.31136 2.31960 2.34375 2.35604 2.36534 2.37973 2.38552 2.42825 2.44648 2.46558 2.46931 2.48798 2.49631 2.50348 2.51078 2.51769 2.53555 2.54018 2.54722 2.55839 2.56568 2.58798 2.59895 2.61284 2.62404 2.62437 2.64560 2.64904 2.65934 2.67309 2.68387 2.71849 2.72714 2.74393 2.75666 2.76219 2.77540 2.78630 2.80161 2.81597 2.82707 2.83597 2.84231 2.84761 2.87089 2.88186 2.88841 2.94403 2.96718 2.98040 3.02080 3.04337 3.06398 3.09277 3.13765 3.19559 3.19744 3.20441 3.21351 3.24461 3.25566 3.31359 3.35021 3.37530 3.38773 3.40919 3.41647 3.43528 3.43807 3.46814 3.54990 3.59383 3.62153 3.66549 3.99823 4.05037 4.06304 4.11358 4.14124 4.16196 4.18906 4.19950 4.28871 4.32157 4.34848 4.40383 4.42218 4.42808 4.43775 4.56186 4.58216 4.72720 4.84587 8.65675 73.87707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.118439 -0.545393 -0.544927 -0.578885 -0.534475 -0.650154 -0.637766 -0.333695 0.104656 0.087276 -0.129876 -0.154500 0.306052 0.302040 0.003300 0.463130 0.048194 0.599460 -0.088128 -0.088101 0.141619 0.125801 0.106575 0.109690 0.104967 0.291928 0.290903 0.119572 0.121921 0.133024 0.121420 0.120022 0.132813 0.285128 0.284849 -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 20 Br O O N N N N C C C C C C C C C C C C C -0.118439 -0.545393 -0.544927 -0.578885 -0.534475 -0.067323 -0.067789 -0.066274 0.104656 0.087276 -0.023301 -0.044810 0.306052 0.302040 0.003300 0.463130 0.153160 0.599460 0.286389 0.286154 -0.00000 305.958 49.963 242.134 -13.464 7.359 192.365 332.878 57.740 296.245 -14.870 3.794 234.516 -2.5597 -0.0089 -0.0053 0.0046 3.4150 7.4047 17.6334 29.3907 33.1957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3569 29.3376 33.1784 63.0259 89.5350 93.0005 109.6696 129.2054 156.0073 167.9507 168.3977 185.7710 196.5004 216.2702 220.6690 251.1698 255.9864 308.4248 315.1989 327.6342 341.1459 365.3673 428.4912 444.6855 454.7588 470.6042 498.6323 505.6847 514.6993 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