Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 23-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 66 67 309 (5D, 7F) def2SVP 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] C1[X(C12H19BrN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 238.03909999999996 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9121,-.033,-.125;2.1186,.8245,.6417;2.0731,1.8348,.2074;3.0292,.2082,-1.5539;2.9066,-.7457,-2.098;2.195,.8468,-1.8747;3.3784,-1.3115,.3718;3.7749,-1.1818,1.389;4.2395,-1.6204,-.247;2.2819,.7769,2.1429;3.3227,.9603,2.4724;1.6402,1.5374,2.6124;1.9803,-.1947,2.5621;4.3563,.8548,-1.937;4.4047,1.024,-3.0257;4.4745,1.8242,-1.4407;5.2025,.2232,-1.6571;2.3213,-2.4099,.3593;1.9256,-2.563,-.6609;2.7424,-3.3678,.7079;1.4755,-2.1433,1.0144;-4.1238,-1.3826,-.3653;-5.0251,-.327,-.3889;-4.5337,.9667,-.2145;-3.1571,1.1989,-.016;-2.2206,.1455,.0133;-2.746,-1.1574,-.1673;-4.4747,-2.4123,-.5019;-6.0917,-.5054,-.5437;-5.2129,1.8273,-.233;-2.8156,2.2292,.1107;-2.0756,-2.0182,-.1586;-.4279,.4178,.2644; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=add1.log chk=add1.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3975 1.4538 1.4487 1.1007 1.5108 2.6062 1.105 1.0985 1.5252 1.0994 1.1045 1.5244 1.107 1.1003 1.1003 1.1029 1.0955 1.0924 1.105 1.1029 1.1026 1.3883 1.4101 1.0963 1.3947 1.0925 1.4101 1.0965 1.4098 1.0927 1.4164 1.8305 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 4 7 7 3 10 33 10 33 33 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 27 28 28 24 29 29 25 30 30 26 31 31 27 33 33 26 32 32 118.8929 122.4181 117.2314 111.7293 117.6776 112.3125 115.1801 92.6179 104.1548 109.3792 108.8062 112.7875 105.8877 109.8069 109.9348 109.2234 107.7914 114.1958 105.6754 110.0425 109.5432 113.0875 109.8305 112.1317 107.867 106.8934 106.7332 110.5622 110.8066 111.3824 107.859 107.9217 108.1786 110.8444 111.0044 110.6648 107.9508 107.8981 108.3624 121.0151 120.2803 118.7046 118.3234 120.799 120.8773 120.9512 120.5064 118.542 121.8926 118.4707 119.6353 115.9954 122.8334 121.171 121.8222 118.3886 119.7888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 2 2 33 33 26 26 19 19 -1 -2 180.5523 estimate D2E/DX2|estimate D2E/DX2 179.6984 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 3 3 10 10 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 25 27 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 32 -28.3605 -164.9318 74.1549 165.8044 29.2332 -91.6801 -134.2706 -19.0346 103.2237 32.2952 147.5312 -90.2105 -46.1968 -160.5532 77.4856 147.7464 33.3901 -88.5711 56.3772 176.926 -64.5793 -78.74 41.8088 160.3035 -178.5639 -58.015 60.4796 -142.5334 37.6309 -27.7199 152.4445 89.0163 -90.8193 -179.809 -60.275 60.2025 57.9254 177.4593 -62.0632 -58.1871 61.3468 -178.1757 57.7063 177.6697 -61.968 -179.0534 -59.09 61.2724 -63.2882 56.6753 177.0376 0.1389 179.9321 -179.8331 -0.0399 -0.0957 -179.8717 179.8767 0.1007 -0.1361 179.6177 -179.9291 -0.1754 0.0898 179.6607 -179.6687 -0.0978 -0.0407 179.8279 -179.6067 0.2619 0.0434 179.8163 -179.8276 -0.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 325 A 309 A 538 325 1221.7458865229 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 38 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00059 0.00190 0.00330 0.00372 0.00453 0.00585 0.00758 0.00960 0.01153 0.01881 0.01923 0.01947 0.01962 0.02015 0.02068 0.02090 0.02103 0.02171 0.02206 0.02640 0.02921 0.04391 0.04496 0.05238 0.05370 0.05476 0.05537 0.05594 0.05616 0.05628 0.05676 0.05748 0.08896 0.09623 0.09970 0.12693 0.13044 0.13407 0.15110 0.15775 0.15882 0.15972 0.15998 0.16000 0.16006 0.16009 0.16010 0.16039 0.16118 0.16224 0.16339 0.16682 0.17788 0.22001 0.22015 0.22147 0.23604 0.24834 0.24981 0.26039 0.26894 0.29886 0.30477 0.31736 0.32935 0.33150 0.33158 0.33244 0.33373 0.33391 0.33568 0.33651 0.33677 0.33856 0.33925 0.34057 0.34084 0.34148 0.34410 0.34503 0.34550 0.34623 0.34799 0.38184 0.40396 0.40616 0.42035 0.43741 0.45959 0.47298 0.47604 0.50884 -3.70744784e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61788 2.74368 2.73867 2.06924 2.82315 5.87073 2.08619 2.08068 2.88162 2.08054 2.08198 2.88864 2.09752 2.07741 2.08551 2.07987 2.07965 2.08050 2.08057 2.07943 2.07894 2.63650 2.63682 2.06386 2.63644 2.06324 2.63689 2.06385 2.63635 2.06282 2.63656 3.60519 2.06295 2.07488 2.11598 2.04263 1.98354 2.10565 1.85154 2.05695 1.53729 1.80012 1.90929 1.89513 1.96977 1.84694 1.91748 1.92105 1.90531 1.88154 1.99383 1.84668 1.91520 1.91529 1.97507 1.91291 1.96832 1.87137 1.86094 1.86967 1.93402 1.92904 1.93816 1.89075 1.88379 1.88639 1.93877 1.92928 1.93497 1.88588 1.88076 1.89240 2.10106 2.09786 2.08426 2.09074 2.09617 2.09627 2.10111 2.09788 2.08419 2.08154 2.10179 2.09985 2.11034 2.08762 2.08522 2.08156 2.10199 2.09963 3.13833 3.12979 -0.41936 -3.01052 1.23977 3.06558 0.47441 -1.55848 -2.27180 -0.26390 1.87094 0.54075 2.54864 -1.59970 -0.82818 -2.82638 1.32317 2.65069 0.65249 -1.48115 1.06066 -3.13482 -1.05363 -1.50821 0.57949 2.66068 3.11962 -1.07586 1.00533 -2.43829 0.70893 -0.44605 2.70117 1.61715 -1.51881 3.13320 -1.05376 1.03971 0.99733 3.09356 -1.09616 -1.02975 1.06648 -3.12324 1.01940 3.11279 -1.07131 -3.11779 -1.02440 1.07468 -1.09567 0.99772 3.09680 -0.00017 3.14151 3.14149 -0.00001 0.00011 -3.14143 -3.14156 0.00009 0.00012 -3.14149 -3.14157 0.00001 -0.00000 3.14159 -3.14158 0.00002 -0.00006 3.14087 3.14153 -0.00072 0.00001 3.14155 -3.14092 0.00062 -0.00001 -0.00000 -0.00000 -0.00000 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0.00085 0.00058 0.00058 0.00055 -0.00014 -0.00014 -0.00014 0.00016 0.00016 0.00016 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00013 0.00012 0.00012 0.00043 0.00043 0.00039 0.00039 0.00035 0.00035 -0.00003 -0.00003 -0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 2.61789 2.74369 2.73868 2.06924 2.82315 5.87069 2.08620 2.08066 2.88162 2.08054 2.08198 2.88864 2.09752 2.07741 2.08551 2.07987 2.07965 2.08050 2.08057 2.07943 2.07894 2.63650 2.63682 2.06386 2.63644 2.06324 2.63689 2.06385 2.63635 2.06282 2.63656 3.60521 2.06295 2.07488 2.11594 2.04257 1.98353 2.10566 1.85165 2.05694 1.53720 1.80014 1.90933 1.89511 1.96977 1.84694 1.91747 1.92104 1.90530 1.88153 1.99384 1.84668 1.91519 1.91529 1.97506 1.91291 1.96833 1.87137 1.86094 1.86967 1.93401 1.92904 1.93818 1.89075 1.88377 1.88639 1.93878 1.92927 1.93498 1.88587 1.88076 1.89240 2.10106 2.09786 2.08427 2.09075 2.09617 2.09627 2.10111 2.09788 2.08419 2.08154 2.10180 2.09985 2.11035 2.08762 2.08521 2.08156 2.10200 2.09963 3.13841 3.12980 -0.41953 -3.01065 1.23953 3.06572 0.47460 -1.55840 -2.27092 -0.26302 1.87179 0.54132 2.54923 -1.59915 -0.82832 -2.82652 1.32303 2.65085 0.65265 -1.48099 1.06064 -3.13485 -1.05366 -1.50819 0.57951 2.66069 3.11975 -1.07574 1.00545 -2.43786 0.70936 -0.44566 2.70156 1.61750 -1.51846 3.13317 -1.05378 1.03970 0.99726 3.09349 -1.09621 -1.02981 1.06642 -3.12329 1.01936 3.11274 -1.07137 -3.11783 -1.02446 1.07462 -1.09571 0.99767 3.09675 -0.00017 3.14152 3.14150 -0.00001 0.00011 -3.14143 -3.14155 0.00009 0.00011 -3.14150 -3.14157 0.00001 -0.00000 -3.14159 -3.14158 0.00002 -0.00006 3.14087 3.14154 -0.00073 0.00000 3.14155 -3.14092 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001524 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.784364e-09 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3853 1.4519 1.4492 1.095 1.4939 3.1067 1.104 1.101 1.5249 1.101 1.1017 1.5286 1.11 1.0993 1.1036 1.1006 1.1005 1.101 1.101 1.1004 1.1001 1.3952 1.3953 1.0921 1.3951 1.0918 1.3954 1.0921 1.3951 1.0916 1.3952 1.9078 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 4 7 7 3 10 33 10 33 33 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 27 28 28 24 29 29 25 30 30 26 31 31 27 33 33 26 32 32 118.8817 121.2365 117.0338 113.6487 120.6451 106.0855 117.8545 88.0804 103.1393 109.3945 108.5832 112.8594 105.8221 109.8632 110.0683 109.1664 107.8043 114.2379 105.8068 109.7327 109.7383 113.1632 109.6016 112.7766 107.2215 106.624 107.1241 110.8114 110.5257 111.0481 108.3319 107.933 108.0823 111.0831 110.5396 110.8657 108.0531 107.7598 108.4267 120.382 120.1986 119.4194 119.7908 120.1018 120.1074 120.385 120.1999 119.4151 119.2636 120.4239 120.3126 120.9138 119.6119 119.4743 119.2648 120.4352 120.3 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 33 26 19 -1 179.8131 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 3 3 10 10 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 25 27 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 -24.0274 -172.4901 71.0335 175.6446 27.1819 -89.2945 -130.1645 -15.1204 107.1971 30.9825 146.0266 -91.6559 -47.4514 -161.9399 75.8118 151.8733 37.3848 -84.8635 60.7715 -179.6117 -60.3687 -86.4142 33.2025 152.4456 178.7412 -61.642 57.6011 -139.7035 40.6189 -25.5568 154.7656 92.656 -87.0216 179.519 -60.3758 59.571 57.1429 177.2481 -62.8052 -59.0003 61.1049 -178.9483 58.4074 178.3495 -61.3818 -178.636 -58.6939 61.5748 -62.7772 57.1649 177.4336 -0.0097 179.9955 179.9944 -0.0004 0.0062 -179.9909 -179.9979 0.0051 0.0066 -179.9944 -179.9986 0.0003 -0.0001 -180.0 -179.9991 0.001 -0.0034 179.9586 179.9965 -0.0415 0.0004 179.9974 -179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0220934652 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9121,-.033,-.125;2.1186,.8245,.6417;2.0731,1.8348,.2074;3.0292,.2082,-1.5539;2.9065,-.7457,-2.098;2.195,.8468,-1.8747;3.3784,-1.3115,.3718;3.7749,-1.1818,1.389;4.2395,-1.6204,-.247;2.2819,.7769,2.1429;3.3227,.9603,2.4724;1.6402,1.5374,2.6124;1.9803,-.1947,2.5621;4.3563,.8548,-1.937;4.4047,1.024,-3.0257;4.4745,1.8242,-1.4407;5.2025,.2232,-1.6571;2.3213,-2.4099,.3593;1.9256,-2.563,-.6609;2.7424,-3.3678,.7079;1.4755,-2.1433,1.0144;-4.1238,-1.3826,-.3653;-5.0251,-.3269,-.3889;-4.5337,.9667,-.2145;-3.1571,1.1989,-.016;-2.2206,.1455,.0133;-2.746,-1.1574,-.1673;-4.4747,-2.4123,-.5019;-6.0917,-.5054,-.5437;-5.2129,1.8273,-.233;-2.8156,2.2292,.1107;-2.0756,-2.0182,-.1586;-.4279,.4178,.2644; 0.000000 1.397451 0.000000 2.074425 1.100668 0.000000 1.453815 2.455546 2.581103 0.000000 2.097775 3.254604 3.559272 1.104984 0.000000 2.085612 2.517699 2.307844 1.098450 1.758445 0.000000 1.448726 2.494462 3.410300 2.477881 2.577408 3.332522 0.000000 2.087172 2.706820 3.659538 3.338967 3.619880 4.154880 1.099395 0.000000 2.072812 3.356403 4.103438 2.552739 2.442967 3.593929 1.104495 1.756344 0.000000 2.489291 1.510761 2.215589 3.814191 4.549042 4.019144 2.949656 2.575662 3.910370 0.000000 2.810992 2.195367 2.730663 4.106404 4.896120 4.492407 3.094582 2.442680 3.859466 1.107047 0.000000 3.402602 2.149612 2.461693 4.588499 5.385587 4.573747 4.019711 3.667156 4.990460 1.100283 1.784265 0.000000 2.848681 2.178431 3.109969 4.266592 4.783121 4.562456 2.828295 2.360361 3.876580 1.100302 1.773174 1.765904 0.000000 2.481381 3.414409 3.282081 1.525155 2.165456 2.162194 3.313618 3.943097 2.999381 4.577653 4.530132 5.342338 5.195078 0.000000 3.429192 4.326235 4.067779 2.173461 2.497397 2.497773 4.248732 4.975154 3.839487 5.593032 5.603912 6.300371 6.211828 1.102858 0.000000 2.760699 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1.778024 1.785058 0.000000 7.529464 7.195210 7.411062 7.643154 7.309438 7.137482 7.761156 8.368204 8.515082 7.651308 8.745248 7.576696 7.257316 9.130691 9.386162 9.588597 9.730058 6.647118 6.163752 7.207906 5.975418 0.000000 8.288942 7.797375 7.844047 8.350029 8.133092 7.697015 8.705186 9.294491 9.497165 8.258652 9.368326 8.023114 7.989764 9.794203 10.004939 10.149094 10.499665 7.727992 7.265411 8.382588 7.014662 1.395178 0.000000 7.855856 7.203768 7.090325 7.909053 7.863084 7.140540 8.474468 9.030146 9.310871 7.682430 8.783490 7.320200 7.576266 9.292237 9.511474 9.515136 10.086659 7.707467 7.310487 8.494079 6.965513 2.413940 1.395145 0.000000 6.543317 5.835319 5.699705 6.646798 6.700689 5.874912 7.241191 7.776283 8.101717 6.345464 7.439831 5.992870 6.316461 8.019811 8.303281 8.192057 8.820220 6.608828 6.279107 7.473896 5.869054 2.794122 2.421341 1.395382 0.000000 5.560346 5.014367 5.100479 5.743562 5.680624 5.130595 6.082142 6.650338 6.932349 5.543484 6.649699 5.392712 5.369901 7.204744 7.555836 7.497923 7.898119 5.310381 4.967754 6.131691 4.582567 2.407692 2.783053 2.407609 1.395097 0.000000 6.145346 5.824713 6.096240 6.326241 6.037519 5.871167 6.386617 6.992101 7.167461 6.307574 7.394429 6.305355 5.927933 7.830993 8.158608 8.277749 8.407728 5.326374 4.887624 5.962403 4.643404 1.395347 2.421303 2.794058 2.427525 1.395210 0.000000 8.142334 7.930069 8.239402 8.256270 7.806701 7.845923 8.213195 8.827729 8.908172 8.358951 9.429394 8.366601 7.864173 9.746249 9.988123 10.286892 10.268092 6.968650 6.451005 7.389183 6.354931 1.092149 2.161526 3.405894 3.886264 3.396236 2.153343 0.000000 9.368149 8.889186 8.927058 9.400257 9.147035 8.740130 9.758467 10.351724 10.533665 9.334771 10.444147 9.079945 9.044230 10.836313 11.009170 11.206650 11.543417 8.736058 8.248855 9.344256 8.031277 2.160223 1.091821 2.160253 3.410298 3.874874 3.410228 2.492118 0.000000 8.675588 7.943900 7.718822 8.692021 8.714761 7.850859 9.388294 9.924580 10.231858 8.409746 9.492631 7.948278 8.384191 10.015198 10.197619 10.164302 10.865277 8.703245 8.319351 9.522034 7.954157 3.405900 2.161503 1.092141 2.153322 3.396110 3.886191 4.311356 2.492193 0.000000 6.449044 5.597393 5.284631 6.543422 6.765071 5.683497 7.319719 7.805410 8.193892 6.109385 7.161723 5.632397 6.253655 7.814472 8.102737 7.848613 8.682580 6.904675 6.647392 7.847045 6.176984 3.885716 3.412187 2.163642 1.091597 2.162205 3.415781 4.977852 4.313624 2.484567 0.000000 5.710480 5.577427 6.019895 5.951451 5.544841 5.676305 5.733371 6.350815 6.463452 6.038967 7.077373 6.209085 5.536095 7.465970 7.836818 8.006540 7.921430 4.523446 4.069722 5.046791 3.904840 2.163787 3.412305 3.885719 3.415742 2.162230 1.091665 2.484827 4.313728 4.977847 4.315410 0.000000 3.735678 3.106654 3.259204 4.092276 4.240393 3.563549 4.397786 4.925983 5.301340 3.740754 4.829029 3.721329 3.713800 5.538319 6.045296 5.752539 6.205307 3.940333 3.787163 4.912482 3.256288 4.168928 4.690835 4.170198 2.866390 1.907783 2.864540 5.017725 5.782656 5.019580 2.976196 2.972771 0.000000 C12H19BrN(2) C1 1 C1 1 C1 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1398,-.0218,-.081;-2.4688,-.8974,.7569;-2.339,-1.8986,.3329;-3.1247,-.2696,-1.5115;-2.8364,.6553,-2.0408;-2.3322,-1.0013,-1.7325;-3.4836,1.3179,.3518;-3.9422,1.2683,1.3515;-4.2694,1.6979,-.3204;-2.5949,-.7788,2.2408;-3.6367,-.9054,2.602;-1.9857,-1.5548,2.7259;-2.2445,.1955,2.6228;-4.4637,-.7729,-2.0397;-4.4171,-.9413,-3.1264;-4.7382,-1.7215,-1.5539;-5.2653,-.0442,-1.8436;-2.306,2.2924,.3721;-1.8452,2.3775,-.6242;-2.6395,3.2947,.6803;-1.529,1.9535,1.0733;4.2413,1.4333,-.389;5.1324,.3611,-.4415;4.6594,-.9418,-.2829;3.3005,-1.1785,-.0723;2.4197,-.0977,-.0221;2.88,1.21,-.1791;4.6044,2.456,-.5122;6.1967,.5411,-.6061;5.3511,-1.786,-.3227;2.9296,-2.1976,.0518;2.182,2.0483,-.138;.5596,-.4101,.2642; 1.1063195 0.2070459 0.2035664 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 33 MxSgA2= 33. 1 0.7542 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 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.07359 0.22758 -0.00043 -0.01178 0.00205 0.00113 -0.01231 0.00194 0.00177 -0.00797 0.01529 0.00045 0.00599 0.01680 0.00035 -0.00022 0.00003 0.02536 -0.00027 -0.00002 -0.00033 0.00358 -0.00111 0.00365 -0.00177 0.10197 -0.00162 0.00013 0.00009 0.00012 0.00044 0.00040 0.75021 23.77810 255.84218 -1.92638 -13.24727 9.15443 5.05270 -13.84402 8.66786 7.89708 -8.95840 68.35042 2.01212 26.75346 18.89180 1.56353 -0.99591 0.12557 28.50471 -1.20324 -0.07153 -1.45770 4.02641 -1.24297 4.10569 -1.98650 114.63781 -1.81845 0.59665 0.39571 0.55420 1.98185 1.79239 843.04837 8.48462 91.29085 -0.68738 -4.72696 3.26653 1.80293 -4.93989 3.09291 2.81787 -3.19658 24.38913 0.71797 9.54630 6.74106 0.55791 -0.35537 0.04481 10.17119 -0.42935 -0.02553 -0.52015 1.43672 -0.44352 1.46501 -0.70883 40.90562 -0.64887 0.21290 0.14120 0.19775 0.70717 0.63957 300.82062 7.93152 85.33977 -0.64257 -4.41881 3.05359 1.68540 -4.61787 2.89129 2.63418 -2.98820 22.79925 0.67117 8.92399 6.30163 0.52154 -0.33220 0.04189 9.50815 -0.40136 -0.02386 -0.48624 1.34307 -0.41461 1.36951 -0.66262 38.23906 -0.60657 0.19902 0.13199 0.18486 0.66107 0.59788 281.21067 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 0.489801 0.563034 -0.011812 -0.005709 -0.004271 -0.006057 -0.003645 -0.000759 0.001162 -0.015066 0.000022 -0.005792 -0.006487 0.006321 -0.000827 0.000581 0.004268 0.001104 -0.003013 -0.002014 -0.002527 0.001944 0.004137 0.002488 0.006553 0.081919 0.002702 0.000356 0.000405 0.000915 0.001604 0.000377 -0.330866 -0.180342 -0.223443 0.041863 -0.006575 -0.004346 -0.005842 0.009946 0.002320 0.004184 -0.013671 -0.007473 -0.006882 -0.003980 -0.002172 -0.002033 0.000049 -0.003632 0.013431 0.004582 0.005011 0.007100 -0.003142 0.002159 -0.003706 0.004188 -0.049035 0.007979 0.000262 0.000012 -0.000252 0.000347 0.001545 0.160710 -0.309459 -0.339591 -0.030051 0.012284 0.008618 0.011899 -0.006301 -0.001561 -0.005346 0.028737 0.007451 0.012674 0.010466 -0.004150 0.002860 -0.000630 -0.000636 -0.014534 -0.001570 -0.002997 -0.004573 0.001197 -0.006296 0.001218 -0.010741 -0.032883 -0.010681 -0.000618 -0.000416 -0.000663 -0.001951 -0.001922 0.170156 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 0.363757 0.368756 0.003440 0.000458 -0.000896 -0.000490 -0.008141 -0.006616 -0.007550 -0.000718 0.000890 -0.000425 -0.000027 0.011181 0.000909 0.003695 -0.000289 0.015875 0.001700 -0.001122 0.002296 0.001799 0.000132 0.000251 -0.005556 0.023179 0.004334 0.000892 0.000036 -0.000755 -0.002213 0.002001 -0.090685 -0.163747 -0.170971 -0.011968 0.006765 0.002165 0.000488 -0.000087 -0.003524 0.001118 -0.009900 -0.006235 0.003170 0.000038 0.008534 0.002402 0.004034 0.003991 0.000692 -0.001366 -0.000239 0.002001 -0.000385 -0.001540 -0.000207 -0.001479 -0.019396 -0.002433 -0.000258 -0.000110 -0.000114 -0.000187 -0.000573 0.094711 -0.074092 -0.065026 0.030500 0.001088 -0.004274 0.004522 0.003774 0.005491 -0.001604 0.001666 -0.000720 -0.006841 0.009621 0.004990 0.001402 0.002312 0.000333 0.000180 -0.003627 0.001048 0.001877 0.000352 -0.001252 0.000627 -0.001508 -0.001373 -0.003050 -0.000256 -0.000067 0.000050 -0.000032 -0.000765 0.018551 -0.0668 0.5327 0.8437 -0.4287 0.7483 -0.5063 0.901 0.3954 -0.1784 -0.3433 -0.3386 0.6819 -13.24 -13.059 26.298 -4.724 -4.66 9.384 -4.416 -4.356 8.772 1 N 14 0.3467 -0.5164 0.783 -0.1974 0.7759 0.5992 0.917 0.3623 -0.1671 -0.3724 -0.3675 0.7399 -49.973 -49.311 99.284 -17.832 -17.595 35.427 -16.669 -16.448 33.118 2 C 13 0.3434 -0.3207 0.8827 0.9391 0.1314 -0.3176 -0.0141 0.938 0.3462 -0.0458 -0.0073 0.0531 -24.429 -3.886 28.315 -8.717 -1.387 10.104 -8.149 -1.296 9.445 3 H 1 0.9475 -0.0667 -0.3128 0.0458 0.9962 -0.0737 0.3165 0.0555 0.947 -0.008 -0.0066 0.0146 -1.07 -0.89 1.96 -0.382 -0.318 0.7 -0.357 -0.297 0.654 4 C 13 0.2169 0.9438 0.2493 0.9633 -0.1655 -0.2115 0.1583 -0.286 0.9451 -0.0057 -0.0046 0.0103 -3.031 -2.451 5.482 -1.082 -0.874 1.956 -1.011 -0.817 1.828 5 H 1 0.452 0.8654 -0.2161 0.8918 -0.4436 0.089 0.0189 0.233 0.9723 -0.0072 -0.0058 0.013 -3.856 -3.076 6.932 -1.376 -1.097 2.474 -1.286 -1.026 2.312 6 H 1 0.6572 0.4145 -0.6295 0.6341 0.1474 0.7591 -0.4074 0.8981 0.1659 -0.0087 -0.0056 0.0143 -1.167 -0.757 1.924 -0.416 -0.27 0.686 -0.389 -0.253 0.642 7 C 13 0.6131 0.7028 -0.3608 0.5788 -0.0888 0.8106 -0.5377 0.7058 0.4613 -0.0063 -0.0047 0.0109 -3.345 -2.496 5.842 -1.194 -0.891 2.084 -1.116 -0.833 1.949 8 H 1 0.1156 0.2464 0.9623 0.7693 0.5906 -0.2436 -0.6283 0.7684 -0.1213 -0.0056 -0.005 0.0106 -3.0 -2.661 5.661 -1.07 -0.95 2.02 -1.001 -0.888 1.888 9 H 1 0.9734 0.0998 0.206 -0.0893 0.9942 -0.0599 -0.2108 0.0399 0.9767 -0.0172 -0.0137 0.0309 -2.313 -1.839 4.152 -0.825 -0.656 1.482 -0.771 -0.614 1.385 10 C 13 -0.1172 0.9931 -0.001 0.8611 0.1021 0.498 -0.4947 -0.0574 0.8672 -0.0076 -0.0035 0.0111 -4.043 -1.855 5.898 -1.443 -0.662 2.105 -1.349 -0.619 1.968 11 H 1 -0.1833 0.9301 0.3183 0.9719 0.2202 -0.0836 0.1478 -0.2941 0.9443 -0.0091 -0.0062 0.0153 -4.876 -3.287 8.164 -1.74 -1.173 2.913 -1.627 -1.097 2.723 12 H 1 0.0177 0.8944 -0.4469 0.9998 -0.0163 0.007 0.001 0.447 0.8945 -0.0088 -0.0065 0.0153 -4.689 -3.461 8.149 -1.673 -1.235 2.908 -1.564 -1.154 2.718 13 H 1 -0.6426 0.6845 0.3442 -0.0988 -0.5195 0.8488 0.7598 0.5114 0.4015 -0.0102 -0.0082 0.0184 -1.363 -1.1 2.463 -0.486 -0.392 0.879 -0.455 -0.367 0.822 14 C 13 -0.4111 0.91 -0.0535 0.801 0.3326 -0.4978 0.4352 0.2475 0.8656 -0.0025 -0.0019 0.0045 -1.348 -1.036 2.384 -0.481 -0.37 0.851 -0.45 -0.346 0.795 15 H 1 0.7303 -0.2916 -0.6178 -0.1802 0.7901 -0.5859 0.659 0.5391 0.5245 -0.0043 -0.0025 0.0068 -2.298 -1.338 3.636 -0.82 -0.477 1.297 -0.766 -0.446 1.213 16 H 1 0.2071 0.912 -0.3541 -0.4417 0.4101 0.798 0.873 -0.0088 0.4877 -0.0038 -0.0027 0.0065 -2.042 -1.427 3.469 -0.729 -0.509 1.238 -0.681 -0.476 1.157 17 H 1 -0.0876 0.0433 0.9952 0.8205 -0.5634 0.0967 0.5649 0.825 0.0139 -0.0146 -0.0097 0.0243 -1.958 -1.304 3.261 -0.698 -0.465 1.164 -0.653 -0.435 1.088 18 C 13 0.762 0.1196 0.6364 -0.6115 0.4561 0.6465 0.213 0.8818 -0.4207 -0.0039 -0.0028 0.0067 -2.074 -1.514 3.587 -0.74 -0.54 1.28 -0.692 -0.505 1.197 19 H 1 0.0959 -0.114 0.9888 0.9834 0.1645 -0.0764 -0.154 0.9798 0.1279 -0.0031 -0.0022 0.0053 -1.676 -1.165 2.841 -0.598 -0.416 1.014 -0.559 -0.389 0.948 20 H 1 -0.5011 -0.0366 0.8646 0.831 -0.2991 0.469 0.2414 0.9535 0.1803 -0.0058 -0.0022 0.008 -3.101 -1.186 4.288 -1.107 -0.423 1.53 -1.034 -0.396 1.43 21 H 1 -0.3053 0.9479 -0.0911 0.155 0.1439 0.9774 0.9395 0.2843 -0.1909 -0.0038 0.0012 0.0026 -0.504 0.159 0.344 -0.18 0.057 0.123 -0.168 0.053 0.115 22 C 13 0.1379 0.1368 0.981 -0.1642 0.9799 -0.1135 0.9767 0.1454 -0.1576 -0.0067 0.0023 0.0044 -0.897 0.306 0.591 -0.32 0.109 0.211 -0.299 0.102 0.197 23 C 13 -0.0437 0.9911 -0.1256 0.1401 0.1306 0.9815 0.9892 0.0252 -0.1446 -0.0038 0.0013 0.0025 -0.509 0.171 0.339 -0.182 0.061 0.121 -0.17 0.057 0.113 24 C 13 0.1267 0.1424 0.9817 0.615 0.7652 -0.1904 0.7783 -0.6279 -0.0094 -0.0112 1.0E-4 0.0111 -1.496 0.013 1.483 -0.534 0.005 0.529 -0.499 0.004 0.495 25 C 13 -0.1832 0.9771 -0.1087 0.1353 0.1346 0.9816 0.9737 0.1651 -0.1568 -0.0532 -0.0357 0.089 -7.143 -4.797 11.939 -2.549 -1.712 4.26 -2.383 -1.6 3.983 26 C 13 0.1312 0.1255 0.9834 0.8611 -0.5059 -0.0503 0.4912 0.8534 -0.1744 -0.0114 3.0E-4 0.0111 -1.529 0.04 1.489 -0.546 0.014 0.531 -0.51 0.013 0.497 27 C 13 0.0838 0.1854 0.9791 -0.6973 0.7128 -0.0753 0.7118 0.6764 -0.189 -7.0E-4 -6.0E-4 0.0013 -0.367 -0.312 0.679 -0.131 -0.111 0.242 -0.122 -0.104 0.226 28 H 1 0.1225 0.1361 0.9831 -0.1262 0.9847 -0.1206 0.9844 0.1093 -0.1377 -4.0E-4 0.0 4.0E-4 -0.234 0.008 0.226 -0.084 0.003 0.081 -0.078 0.003 0.075 29 H 1 0.1051 0.0714 0.9919 0.4315 0.8954 -0.1102 0.896 -0.4395 -0.0633 -7.0E-4 -6.0E-4 0.0013 -0.358 -0.332 0.69 -0.128 -0.118 0.246 -0.12 -0.111 0.23 30 H 1 0.143 0.1493 0.9784 0.5854 0.7844 -0.2052 0.7981 -0.6021 -0.0248 -0.002 -0.0013 0.0033 -1.058 -0.692 1.75 -0.378 -0.247 0.624 -0.353 -0.231 0.584 31 H 1 0.109 0.1465 0.9832 0.8001 -0.5998 7.0E-4 0.5898 0.7866 -0.1826 -0.0021 -0.0011 0.0032 -1.12 -0.6 1.72 -0.4 -0.214 0.614 -0.374 -0.2 0.574 32 H 1 -6.33090610e-01 3.40601874e-01 -3.14036693e-01 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 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 35 -0.007023458 0.006001853 0.001106626 0.031099495 -0.000694725 0.004791555 -0.002346697 -0.002042634 -0.000073798 0.000949019 -0.001867761 0.000765957 -0.000067949 0.000714754 0.000731243 -0.001394206 0.000900503 0.000005582 0.002214985 0.000080058 -0.001117680 0.000171479 -0.000317162 0.000944289 -0.001311372 0.001023836 0.000874553 -0.004778526 0.000474442 -0.004067536 -0.000019664 0.000851727 -0.001137992 0.000699031 0.000135400 -0.000524811 -0.000473384 -0.001700524 0.000582678 -0.004138573 0.001312448 -0.005206865 -0.000023533 -0.000588801 0.001284669 -0.000010891 0.002761611 0.002044835 0.004074284 -0.003458242 0.001623294 -0.003369628 -0.001929263 -0.000947034 0.000629096 0.000361889 0.002434472 -0.000229439 0.001755238 -0.000343928 0.000826127 -0.000647271 -0.001053432 0.014710484 -0.004868953 0.001651367 0.001308433 0.005268357 0.000433076 0.010201425 0.004621215 0.001626377 -0.002310783 -0.000479402 -0.000840859 -0.062498422 -0.015927794 -0.008937313 -0.003330478 0.004549565 -0.000265668 0.001148425 0.002336217 0.000396439 0.000548132 0.000334946 0.000134849 0.001604797 -0.002323056 0.000214925 0.000825956 0.000285778 0.000397428 0.001909185 -0.000572742 0.000312584 0.020406654 0.003648494 0.002160119 0.062498422 0.008042937 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7544 0.7542 0.7541 0.7541 0.7541 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7541 0.7541 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 open 1 1 1 -3096.78451756996 -3096.78452214763 -0.000004577663 -3096.78452246425 -0.000000316626 -3096.78452247537 -0.000000011113 -3096.78452247617 -0.000000000804 -3096.78452247639 -0.000000000224 -3096.78452247639 0.000000000001 -3096.78452248 7 0.7540 3.087673253039e+03 -9.745290141164e+03 2.369296604194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145504596 LenY= 3145398530 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7540 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.07080 0.17642 -0.00539 -0.00879 0.00211 0.00073 -0.00873 0.00177 0.00144 -0.01870 0.01946 0.00105 0.00875 0.01521 0.00036 -0.00018 0.00014 0.02107 -0.00028 -0.00021 -0.00031 0.00190 -0.00046 0.00183 -0.00085 0.03875 -0.00064 0.00008 0.00004 0.00008 0.00025 0.00025 0.34430 22.87582 198.33320 -24.07053 -9.88197 9.41521 3.28142 -9.81139 7.92650 6.43206 -21.01853 86.97410 4.71566 39.09808 17.09739 1.62948 -0.81505 0.62714 23.69086 -1.27324 -0.92303 -1.37822 2.13827 -0.51439 2.06203 -0.95154 43.55846 -0.72288 0.37282 0.16033 0.34257 1.13104 1.12353 386.90944 8.16266 70.77022 -8.58896 -3.52613 3.35958 1.17089 -3.50095 2.82837 2.29512 -7.49993 31.03452 1.68267 13.95117 6.10078 0.58144 -0.29083 0.22378 8.45349 -0.45432 -0.32936 -0.49178 0.76299 -0.18355 0.73578 -0.33953 15.54274 -0.25794 0.13303 0.05721 0.12224 0.40358 0.40090 138.05891 7.63055 66.15684 -8.02907 -3.29627 3.14058 1.09456 -3.27273 2.64399 2.14550 -7.01103 29.01144 1.57298 13.04171 5.70308 0.54353 -0.27187 0.20919 7.90242 -0.42471 -0.30789 -0.45973 0.71325 -0.17158 0.68782 -0.31740 14.52954 -0.24113 0.12436 0.05348 0.11427 0.37728 0.37477 129.05910 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 0.555370 0.639063 -0.006722 -0.007487 -0.004734 -0.006159 -0.006899 -0.001769 -0.000591 -0.011869 -0.000939 -0.006296 -0.006755 0.004514 -0.001190 0.000316 0.002906 0.008048 -0.002436 -0.002228 -0.002962 0.001457 0.002182 0.001675 0.003449 0.040583 0.001664 0.000383 0.000391 0.000679 0.001282 0.000635 -0.158801 -0.230395 -0.251377 0.040324 -0.007485 -0.004049 -0.006538 0.013019 0.003880 0.006281 -0.010044 -0.007439 -0.006927 -0.004099 -0.004445 -0.002203 -0.001044 -0.003561 0.007259 0.004154 0.005400 0.007504 -0.001668 0.000843 -0.001913 0.001723 -0.024021 0.003596 0.000065 -0.000096 -0.000237 -0.000046 0.000650 0.076636 -0.324975 -0.387686 -0.033602 0.014972 0.008783 0.012698 -0.006121 -0.002111 -0.005691 0.021913 0.008377 0.013223 0.010854 -0.000069 0.003393 0.000728 0.000655 -0.015308 -0.001718 -0.003173 -0.004542 0.000211 -0.003025 0.000238 -0.005173 -0.016562 -0.005261 -0.000447 -0.000295 -0.000442 -0.001236 -0.001285 0.082165 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 0.299581 0.387384 -0.000139 -0.000223 -0.000326 -0.000864 -0.008288 -0.006760 -0.007134 -0.000807 0.000515 -0.000194 0.000028 0.007229 0.000505 0.003179 -0.001235 0.017282 0.002860 -0.000329 0.003400 0.001019 0.000167 0.000088 -0.002598 0.011440 0.002468 0.000578 0.000061 -0.000409 -0.001216 0.001298 -0.050659 -0.085690 -0.113054 -0.013720 0.005900 0.000014 -0.001234 0.000325 -0.003078 0.001271 -0.007108 -0.006877 0.003057 0.000469 0.009434 0.002134 0.004570 0.004584 0.002960 -0.001729 -0.000051 0.002355 -0.000254 -0.000761 -0.000218 -0.000977 -0.009094 -0.001116 -0.000153 -0.000097 -0.000128 -0.000270 -0.000336 0.043035 -0.032055 -0.038994 0.036812 -0.000478 -0.005096 0.004293 0.004578 0.005827 -0.002318 0.003375 -0.000247 -0.007437 0.009391 0.004464 0.000963 0.002556 -0.000493 0.001612 -0.003159 0.001252 0.001753 -0.000018 -0.000303 0.000130 -0.000197 -0.001213 -0.000894 -0.000119 -0.000024 0.000041 0.000075 -0.000314 0.009268 -0.1194 0.5847 0.8024 -0.3097 0.746 -0.5896 0.9433 0.3189 -0.092 -0.3356 -0.3294 0.665 -12.943 -12.705 25.648 -4.618 -4.534 9.152 -4.317 -4.238 8.555 1 N 14 0.2583 -0.4435 0.8582 -0.2544 0.8258 0.5033 0.9319 0.3484 -0.1005 -0.4016 -0.3945 0.7961 -53.886 -52.939 106.826 -19.228 -18.89 38.118 -17.975 -17.659 35.633 2 C 13 0.2683 -0.3554 0.8954 0.9594 0.1828 -0.2149 -0.0873 0.9167 0.39 -0.0523 -0.0037 0.056 -27.917 -1.961 29.878 -9.962 -0.7 10.661 -9.312 -0.654 9.966 3 H 1 0.9688 0.07 -0.2376 -0.0628 0.9973 0.0377 0.2396 -0.0216 0.9706 -0.0089 -0.0075 0.0164 -1.201 -1.005 2.206 -0.429 -0.359 0.787 -0.401 -0.335 0.736 4 C 13 0.2512 0.9145 0.3171 0.9679 -0.2346 -0.09 0.0079 -0.3295 0.9441 -0.0059 -0.0047 0.0106 -3.151 -2.484 5.635 -1.124 -0.886 2.011 -1.051 -0.829 1.88 5 H 1 0.3774 0.9105 -0.1689 0.9234 -0.3563 0.1426 -0.0697 0.2098 0.9753 -0.0077 -0.006 0.0137 -4.104 -3.21 7.315 -1.465 -1.145 2.61 -1.369 -1.071 2.44 6 H 1 0.8277 0.3697 -0.4222 0.4592 -0.0137 0.8882 -0.3226 0.9291 0.1811 -0.0108 -0.006 0.0168 -1.445 -0.808 2.253 -0.516 -0.288 0.804 -0.482 -0.27 0.751 7 C 13 0.6605 0.6437 -0.3865 0.5724 -0.0986 0.814 -0.4859 0.7589 0.4336 -0.0066 -0.005 0.0115 -3.498 -2.658 6.155 -1.248 -0.948 2.196 -1.167 -0.887 2.053 8 H 1 0.0421 0.2069 0.9775 0.8505 0.506 -0.1437 -0.5243 0.8374 -0.1546 -0.0061 -0.005 0.0112 -3.269 -2.694 5.963 -1.166 -0.961 2.128 -1.09 -0.899 1.989 9 H 1 0.9801 0.042 0.1938 -0.0211 0.9939 -0.1085 -0.1971 0.1022 0.975 -0.0133 -0.0104 0.0237 -1.786 -1.395 3.181 -0.637 -0.498 1.135 -0.596 -0.465 1.061 10 C 13 -0.1135 0.993 -0.0337 0.8759 0.1161 0.4683 -0.4689 -0.0236 0.8829 -0.0075 -0.0045 0.012 -3.996 -2.426 6.422 -1.426 -0.866 2.292 -1.333 -0.809 2.142 11 H 1 -0.2542 0.9089 0.3305 0.9582 0.2832 -0.0418 0.1315 -0.3061 0.9429 -0.0096 -0.0065 0.0161 -5.11 -3.461 8.571 -1.823 -1.235 3.058 -1.705 -1.154 2.859 12 H 1 0.0946 0.896 -0.4338 0.9953 -0.0937 0.0235 0.0196 0.434 0.9007 -0.0086 -0.0067 0.0154 -4.611 -3.6 8.211 -1.645 -1.284 2.93 -1.538 -1.201 2.739 13 H 1 -0.6083 0.742 0.2818 -0.3027 -0.5451 0.7818 0.7337 0.3903 0.5562 -0.0087 -0.0068 0.0155 -1.164 -0.917 2.081 -0.415 -0.327 0.743 -0.388 -0.306 0.694 14 C 13 -0.3247 0.9451 -0.0375 0.8729 0.2842 -0.3965 0.3641 0.1614 0.9173 -0.0024 -0.002 0.0044 -1.288 -1.065 2.353 -0.46 -0.38 0.84 -0.43 -0.355 0.785 15 H 1 0.7731 -0.3402 -0.5353 -0.0234 0.8282 -0.56 0.6338 0.4454 0.6323 -0.0042 -0.0029 0.0071 -2.266 -1.527 3.793 -0.809 -0.545 1.353 -0.756 -0.509 1.265 16 H 1 0.3184 0.9215 -0.2223 -0.5331 0.368 0.7618 0.7838 -0.124 0.6085 -0.0039 -0.0028 0.0067 -2.064 -1.489 3.554 -0.737 -0.531 1.268 -0.689 -0.497 1.185 17 H 1 -0.1602 0.0514 0.9857 -0.6812 0.7169 -0.1481 0.7143 0.6953 0.0799 -0.0157 -0.0095 0.0252 -2.107 -1.274 3.382 -0.752 -0.455 1.207 -0.703 -0.425 1.128 18 C 13 0.8281 -0.0766 0.5554 -0.4454 0.5117 0.7347 0.3405 0.8557 -0.3896 -0.0039 -0.0029 0.0067 -2.06 -1.531 3.591 -0.735 -0.546 1.281 -0.687 -0.511 1.198 19 H 1 0.0031 -0.1415 0.9899 0.9991 0.0425 0.0029 -0.0425 0.989 0.1415 -0.0034 -0.0022 0.0056 -1.788 -1.196 2.984 -0.638 -0.427 1.065 -0.597 -0.399 0.995 20 H 1 -0.6144 0.0515 0.7873 0.7287 -0.3456 0.5912 0.3025 0.937 0.1748 -0.0063 -0.0027 0.0089 -3.342 -1.422 4.764 -1.193 -0.507 1.7 -1.115 -0.474 1.589 21 H 1 -0.2865 0.9577 -0.0256 0.1412 0.0687 0.9876 0.9476 0.2794 -0.1549 -0.002 2.0E-4 0.0018 -0.265 0.023 0.241 -0.094 0.008 0.086 -0.088 0.008 0.081 22 C 13 0.1388 0.0692 0.9879 -0.1494 0.9876 -0.0482 0.979 0.1409 -0.1474 -0.0032 8.0E-4 0.0023 -0.423 0.112 0.311 -0.151 0.04 0.111 -0.141 0.037 0.104 23 C 13 -0.0283 0.9976 -0.0629 0.1435 0.0664 0.9874 0.9893 0.0189 -0.145 -0.0019 2.0E-4 0.0017 -0.258 0.029 0.229 -0.092 0.01 0.082 -0.086 0.01 0.076 24 C 13 0.1327 0.0766 0.9882 0.5652 0.8132 -0.1389 0.8142 -0.5769 -0.0647 -0.0053 -0.0 0.0054 -0.714 -0.007 0.72 -0.255 -0.002 0.257 -0.238 -0.002 0.24 25 C 13 -0.1747 0.9837 -0.0419 0.1404 0.067 0.9878 0.9746 0.1667 -0.1498 -0.026 -0.0179 0.0439 -3.489 -2.407 5.896 -1.245 -0.859 2.104 -1.164 -0.803 1.967 26 C 13 0.1337 0.0612 0.9891 0.8127 -0.5779 -0.0741 0.5671 0.8138 -0.127 -0.0055 0.0 0.0055 -0.734 0.001 0.732 -0.262 0.001 0.261 -0.245 0.0 0.244 27 C 13 0.1072 0.1023 0.989 -0.6081 0.7937 -0.0162 0.7866 0.5996 -0.1472 -5.0E-4 -4.0E-4 9.0E-4 -0.254 -0.2 0.454 -0.091 -0.071 0.162 -0.085 -0.067 0.152 28 H 1 0.1304 0.0722 0.9888 -0.1327 0.9896 -0.0548 0.9825 0.124 -0.1386 -3.0E-4 -1.0E-4 4.0E-4 -0.165 -0.055 0.22 -0.059 -0.019 0.079 -0.055 -0.018 0.073 29 H 1 0.1357 0.0677 0.9884 0.3431 0.9327 -0.111 0.9295 -0.3542 -0.1033 -5.0E-4 -4.0E-4 8.0E-4 -0.244 -0.209 0.453 -0.087 -0.075 0.162 -0.081 -0.07 0.151 30 H 1 0.144 0.083 0.9861 0.4927 0.8582 -0.1442 0.8582 -0.5066 -0.0827 -0.0013 -8.0E-4 0.002 -0.677 -0.404 1.081 -0.242 -0.144 0.386 -0.226 -0.135 0.361 31 H 1 0.1145 0.0811 0.9901 -0.706 0.7078 0.0237 0.6989 0.7017 -0.1383 -0.0013 -7.0E-4 0.002 -0.72 -0.35 1.07 -0.257 -0.125 0.382 -0.24 -0.117 0.357 32 H 1 PT40489.900S 2026-01-23T11:07:46.000 -483.06082 -62.64205 -56.44992 -56.44622 -56.44610 -14.45380 -10.35365 -10.32433 -10.32378 -10.31628 -10.31626 -10.31403 -10.31398 -10.31107 -10.30360 -10.28929 -10.28727 -10.28637 -8.81113 -6.63662 -6.62342 -6.62307 -2.74037 -2.73655 -2.73629 -2.72575 -2.72575 -1.03406 -0.97227 -0.90159 -0.85863 -0.85109 -0.84885 -0.81883 -0.79890 -0.73001 -0.71003 -0.70697 -0.68832 -0.63122 -0.61306 -0.58617 -0.56864 -0.55608 -0.54494 -0.52839 -0.51791 -0.51371 -0.50828 -0.50041 -0.48873 -0.48342 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1.20182 1.20802 1.22408 1.25514 1.26098 1.29187 1.31574 1.31890 1.34842 1.35384 1.35787 1.36720 1.37781 1.38420 1.41893 1.44653 1.46858 1.52752 1.53961 1.55894 1.57130 1.58287 1.62126 1.62870 1.63180 1.65813 1.73050 1.74047 1.75732 1.76750 1.78245 1.81156 1.82517 1.82722 1.82797 1.83059 1.83688 1.83973 1.85032 1.85999 1.86844 1.86915 1.87586 1.88234 1.88873 1.89366 1.89857 1.90405 1.91843 1.92525 1.94090 1.94719 1.95442 1.96909 1.97634 1.97767 1.99840 2.00800 2.01449 2.02526 2.02808 2.05331 2.05595 2.06310 2.06659 2.09732 2.10725 2.10998 2.17407 2.17514 2.18042 2.21374 2.21730 2.22313 2.26226 2.27991 2.29673 2.32939 2.34105 2.36477 2.36875 2.38203 2.39436 2.41016 2.41788 2.42173 2.42230 2.45040 2.47164 2.51538 2.53062 2.57094 2.59959 2.60347 2.61088 2.62430 2.65129 2.66492 2.67602 2.68567 2.71797 2.72504 2.76827 2.79609 2.80538 2.80759 2.81220 2.88084 2.88537 2.93214 2.94151 2.94764 2.95314 2.97809 3.01175 3.01972 3.03272 3.05183 3.07020 3.08393 3.10146 3.10804 3.14148 3.18291 3.18414 3.27768 3.31718 3.39447 3.52971 3.56533 3.61943 3.67932 3.73081 3.93477 -483.06078 -62.64196 -56.44990 -56.44618 -56.44606 -14.44883 -10.35289 -10.32458 -10.32401 -10.31631 -10.31629 -10.31399 -10.31394 -10.31110 -10.29486 -10.28980 -10.28704 -10.28596 -8.81102 -6.63673 -6.62328 -6.62293 -2.74031 -2.73655 -2.73629 -2.72558 -2.72558 -1.02230 -0.97168 -0.90077 -0.85689 -0.85098 -0.84016 -0.81845 -0.79497 -0.72640 -0.70677 -0.70601 -0.68777 -0.62265 -0.61249 -0.58114 -0.56148 -0.55573 -0.54425 -0.52101 -0.51779 -0.50993 -0.50428 -0.49746 -0.48328 -0.48147 -0.47438 -0.45859 -0.45690 -0.44752 -0.44007 -0.43236 -0.42509 -0.41889 -0.41823 -0.40032 -0.36983 -0.34520 -0.32403 -0.32160 0.04510 0.04778 0.04878 0.11216 0.13203 0.15274 0.16339 0.16476 0.17417 0.18506 0.19394 0.19997 0.20449 0.21529 0.21692 0.21885 0.22223 0.22759 0.23662 0.24299 0.24792 0.25525 0.26103 0.27070 0.28062 0.28261 0.32088 0.33297 0.33996 0.35237 0.36384 0.36928 0.38232 0.39718 0.40588 0.43303 0.46232 0.47760 0.48807 0.49841 0.50402 0.50594 0.51226 0.51541 0.52527 0.53202 0.54004 0.55184 0.55923 0.56748 0.57074 0.57270 0.58527 0.59239 0.59537 0.61109 0.62270 0.62607 0.63892 0.64516 0.66763 0.68317 0.68856 0.69692 0.69806 0.70877 0.71183 0.72298 0.73121 0.73628 0.74045 0.74622 0.75444 0.75647 0.76239 0.76294 0.76964 0.77062 0.77610 0.77703 0.78179 0.79005 0.79423 0.79885 0.80583 0.80726 0.81105 0.81307 0.81983 0.82019 0.82914 0.83123 0.84304 0.86229 0.86553 0.87545 0.88228 0.91790 0.92658 0.95667 0.98316 1.01187 1.03531 1.05124 1.06503 1.09920 1.11655 1.13979 1.16033 1.20209 1.21318 1.22896 1.25538 1.26286 1.29869 1.31591 1.31896 1.34863 1.35391 1.36370 1.36915 1.37794 1.38759 1.42047 1.44750 1.47021 1.53029 1.54329 1.56163 1.57243 1.58305 1.62218 1.62937 1.63461 1.66693 1.73441 1.74117 1.76151 1.77015 1.78275 1.81190 1.82710 1.82820 1.83001 1.83109 1.83963 1.84127 1.85557 1.86234 1.86869 1.87002 1.87626 1.88490 1.88983 1.89471 1.90029 1.90523 1.92085 1.93192 1.94316 1.94958 1.95861 1.97156 1.97872 1.97903 1.99904 2.01043 2.01878 2.02702 2.02813 2.05599 2.05637 2.06316 2.06866 2.10156 2.10900 2.11203 2.17496 2.18028 2.19221 2.21380 2.21771 2.23356 2.27099 2.28071 2.30413 2.33428 2.34156 2.36921 2.36959 2.38207 2.39501 2.41299 2.42183 2.42235 2.42290 2.45249 2.47269 2.51700 2.53560 2.57710 2.60139 2.60361 2.61510 2.62903 2.65439 2.66780 2.67609 2.68608 2.71825 2.72910 2.77429 2.79966 2.80598 2.80792 2.81754 2.88525 2.88922 2.93592 2.94181 2.94951 2.95329 2.98808 3.01259 3.02056 3.03455 3.05368 3.07338 3.08888 3.10186 3.11263 3.14251 3.18410 3.18593 3.27787 3.32372 3.40080 3.53005 3.56566 3.61959 3.67956 3.73098 3.93503 2-A. 8.06585850e-02 4.50681169e-01 -4.03140576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2050 1.1455 -1.0247 1.5506 -82.3491 -92.1223 -100.8125 -2.8773 0.1613 -0.0792 9.4122 -0.3610 -9.0512 -2.8773 0.1613 -0.0792 73.9390 -9.0837 6.2723 15.5766 9.6247 -15.5587 -18.4274 -4.2654 1.4162 -4.1255 -5675.0262 -782.0789 -727.5108 -69.5463 -52.1319 -12.2209 -5.7562 32.0073 -0.7092 -1068.6327 -1193.8311 -261.4026 -8.1037 -5.9546 -5.2778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -3096.7845225 0.754047 0. 0.750012 8.15E-9 2.343E-6 7.0165381,-0.2868939,-6.7296441,-2.1079668,-0.0828149,0.0676002 C01 [X(C12H19Br1N1)] -0.0774786 -0.4500369 -0.4044817 0.000000343 -0.000000676 -0.000005614 -0.000004049 -0.000000724 -0.000000008 0.000002758 -0.000002103 -0.000000720 0.000003183 -0.000001399 0.000001356 -0.000002255 -0.000001000 -0.000000976 0.000001702 0.000001262 0.000002641 0.000003869 -0.000004574 0.000000170 -0.000006680 0.000004169 0.000003422 -0.000001696 -0.000002672 -0.000001152 0.000005162 -0.000003426 0.000003866 0.000001067 -0.000000663 0.000000049 0.000000271 -0.000000455 0.000001071 0.000000653 -0.000001731 -0.000005406 0.000001700 -0.000002587 0.000001681 0.000000576 0.000000028 0.000001295 0.000000347 -0.000000122 0.000002318 0.000000171 -0.000000563 -0.000001462 -0.000003103 0.000004479 0.000002849 -0.000000621 -0.000002003 -0.000000622 -0.000000658 -0.000001038 -0.000000949 -0.000000952 0.000002070 0.000002104 -0.000000054 0.000002699 -0.000000272 0.000000783 0.000000686 -0.000000873 0.000002339 0.000002204 0.000000019 0.000002724 0.000001113 -0.000000573 -0.000009645 -0.000000750 0.000002080 0.000001559 0.000000392 -0.000001488 -0.000001745 0.000001633 -0.000000903 -0.000000149 0.000002083 -0.000000538 -0.000000005 0.000001202 0.000000163 0.000001299 0.000001125 0.000000392 -0.000000756 0.000001466 -0.000001085 0.000001864 -0.000000125 -0.000002835 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0997,.0328,-.0705;2.4224,.9035,.7674;2.2896,1.9052,.3454;3.088,.284,-1.5005;2.8053,-.6408,-2.0329;2.2931,1.0129,-1.7221;3.4479,-1.3065,.3601;3.9032,-1.2573,1.3613;4.2374,-1.6814,-.3106;2.5444,.7818,2.2514;3.5846,.912,2.6161;1.9303,1.554,2.7365;2.197,-.1949,2.63;4.4265,.7944,-2.0233;4.3825,.9652,-3.1097;4.6954,1.7429,-1.5344;5.2305,.0686,-1.8265;2.2744,-2.286,.3744;1.8171,-2.3707,-.6236;2.6113,-3.2876,.6812;1.4938,-1.9522,1.074;-4.2741,-1.4531,-.405;-5.1697,-.3846,-.4576;-4.7027,.9199,-.2944;-3.3454,1.1619,-.079;-2.4602,.0848,-.0286;-2.9145,-1.2245,-.1903;-4.6324,-2.477,-.5318;-6.2326,-.5688,-.626;-5.3978,1.7613,-.3343;-2.9794,2.1823,.0488;-2.2129,-2.0599,-.1491;-.6023,.4044,.2641; Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 93 C1[X(C12H19BrN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0997,.0328,-.0705;2.4224,.9035,.7674;2.2896,1.9052,.3454;3.088,.284,-1.5005;2.8053,-.6408,-2.0329;2.2931,1.0129,-1.7221;3.4479,-1.3065,.3601;3.9032,-1.2573,1.3613;4.2374,-1.6814,-.3106;2.5444,.7818,2.2514;3.5846,.912,2.6161;1.9304,1.554,2.7365;2.197,-.1949,2.63;4.4265,.7944,-2.0233;4.3825,.9652,-3.1097;4.6954,1.7429,-1.5344;5.2305,.0686,-1.8265;2.2744,-2.286,.3744;1.8171,-2.3707,-.6236;2.6113,-3.2876,.6812;1.4938,-1.9522,1.074;-4.2741,-1.4531,-.405;-5.1696,-.3846,-.4576;-4.7027,.9199,-.2944;-3.3454,1.1619,-.079;-2.4602,.0848,-.0286;-2.9145,-1.2245,-.1903;-4.6324,-2.477,-.5318;-6.2326,-.5688,-.626;-5.3978,1.7613,-.3343;-2.9794,2.1823,.0488;-2.2129,-2.0599,-.1491;-.6023,.4044,.2641; coments Redundant internal coordinates found in file. (old form). 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 3 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 24.5000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "add1.chk" 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 23 23 24 24 25 25 26 26 27 2 4 7 3 10 33 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 27 28 24 29 25 30 26 31 27 33 32 1.3853 1.4519 1.4492 1.095 1.4939 3.1067 1.104 1.101 1.5249 1.101 1.1017 1.5286 1.11 1.0993 1.1036 1.1006 1.1005 1.101 1.101 1.1004 1.1001 1.3952 1.3953 1.0921 1.3951 1.0918 1.3954 1.0921 1.3951 1.0916 1.3952 1.9078 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 23 23 27 22 22 24 23 23 25 24 24 26 25 25 27 22 22 26 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 4 7 7 3 10 33 10 33 33 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 27 28 28 24 29 29 25 30 30 26 31 31 27 33 33 26 32 32 118.8817 121.2365 117.0338 113.6487 120.6451 106.0855 117.8545 88.0804 103.1393 109.3945 108.5832 112.8594 105.8221 109.8632 110.0683 109.1664 107.8043 114.2379 105.8068 109.7327 109.7383 113.1632 109.6016 112.7766 107.2215 106.624 107.1241 110.8114 110.5257 111.0481 108.3319 107.933 108.0823 111.0831 110.5396 110.8657 108.0531 107.7598 108.4267 120.382 120.1986 119.4194 119.7908 120.1018 120.1074 120.385 120.1999 119.4151 119.2636 120.4239 120.3126 120.9138 119.6119 119.4743 119.2648 120.4352 120.3 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 2 2 33 33 26 26 19 19 -1 -2 179.8131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3236 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 33 33 33 1 1 3 3 10 10 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 27 27 28 28 23 23 28 28 22 22 29 29 23 23 30 30 24 24 31 31 25 25 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 10 33 3 10 33 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 25 27 25 27 25 27 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 29 24 29 26 32 26 32 25 30 25 30 26 31 26 31 27 33 27 33 22 32 22 32 -24.0274 -172.4901 71.0335 175.6446 27.1819 -89.2945 -130.1645 -15.1204 107.1971 30.9825 146.0266 -91.6559 -47.4514 -161.9399 75.8118 151.8733 37.3848 -84.8635 60.7715 -179.6117 -60.3687 -86.4142 33.2025 152.4456 178.7412 -61.642 57.6011 -139.7035 40.6189 -25.5568 154.7656 92.656 -87.0216 179.519 -60.3758 59.571 57.1429 177.2481 -62.8052 -59.0003 61.1049 -178.9483 58.4074 178.3495 -61.3818 -178.636 -58.6939 61.5748 -62.7772 57.1649 177.4336 -0.0097 179.9955 179.9944 -0.0004 0.0062 -179.9909 -179.9979 0.0051 0.0066 -179.9944 -179.9986 0.0003 -0.0001 180.0 -179.9991 0.001 -0.0034 179.9586 179.9965 -0.0415 0.0004 179.9974 -179.9617 0.0354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00008 0.00036 0.00184 0.00277 0.00303 0.00347 0.00451 0.00536 0.00667 0.00712 0.00999 0.01170 0.01781 0.01813 0.01854 0.01957 0.02323 0.02417 0.02564 0.02774 0.02887 0.03039 0.03071 0.04275 0.04294 0.04299 0.04332 0.04361 0.04369 0.04380 0.04449 0.04825 0.05025 0.07198 0.08409 0.08674 0.10833 0.11265 0.11500 0.11558 0.11802 0.12027 0.12073 0.12176 0.12184 0.12380 0.12662 0.13224 0.13516 0.14170 0.15517 0.15630 0.15852 0.16030 0.17490 0.19308 0.19340 0.21130 0.22384 0.23301 0.23953 0.24585 0.29204 0.29312 0.29998 0.31076 0.32778 0.33128 0.33817 0.33959 0.34087 0.34245 0.34325 0.34377 0.34474 0.34528 0.34560 0.34698 0.34785 0.35700 0.36397 0.36469 0.36598 0.36610 0.36749 0.38762 0.39155 0.43072 0.43139 0.48435 0.49011 0.49037 0.52575 Angle between quadratic step and forces= 85.42 degrees. 1 2 3 0.01005091 0.00005605 0.00000000 0.00003383 0.00000040 0.00000040 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61788 2.74368 2.73867 2.06924 2.82315 5.87073 2.08619 2.08068 2.88162 2.08054 2.08198 2.88864 2.09752 2.07741 2.08551 2.07987 2.07965 2.08050 2.08057 2.07943 2.07894 2.63650 2.63682 2.06386 2.63644 2.06324 2.63689 2.06385 2.63635 2.06282 2.63656 3.60519 2.06295 2.07488 2.11598 2.04263 1.98354 2.10565 1.85154 2.05695 1.53729 1.80012 1.90929 1.89513 1.96977 1.84694 1.91748 1.92105 1.90531 1.88154 1.99383 1.84668 1.91520 1.91529 1.97507 1.91291 1.96832 1.87137 1.86094 1.86967 1.93402 1.92904 1.93816 1.89075 1.88379 1.88639 1.93877 1.92928 1.93497 1.88588 1.88076 1.89240 2.10106 2.09786 2.08426 2.09074 2.09617 2.09627 2.10111 2.09788 2.08419 2.08154 2.10179 2.09985 2.11034 2.08762 2.08522 2.08156 2.10199 2.09963 3.13833 3.12979 -0.41936 -3.01052 1.23977 3.06558 0.47441 -1.55848 -2.27180 -0.26390 1.87094 0.54075 2.54864 -1.59970 -0.82818 -2.82638 1.32317 2.65069 0.65249 -1.48115 1.06066 -3.13482 -1.05363 -1.50821 0.57949 2.66068 3.11962 -1.07586 1.00533 -2.43829 0.70893 -0.44605 2.70117 1.61715 -1.51881 3.13320 -1.05376 1.03971 0.99733 3.09356 -1.09616 -1.02975 1.06648 -3.12324 1.01940 3.11279 -1.07131 -3.11779 -1.02440 1.07468 -1.09567 0.99772 3.09680 -0.00017 3.14151 3.14149 -0.00001 0.00011 -3.14143 -3.14156 0.00009 0.00012 -3.14149 -3.14157 0.00001 -0.00000 3.14159 -3.14158 0.00002 -0.00006 3.14087 3.14153 -0.00072 0.00001 3.14155 -3.14092 0.00062 -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 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.01462 0.00012 0.00010 0.00014 -0.00002 -0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00008 -0.00010 -0.00002 -0.00003 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00008 0.00002 -0.00009 -0.00000 -0.00003 0.00010 0.00007 2.61790 2.74367 2.73868 2.06924 2.82316 5.87146 2.08622 2.08065 2.88162 2.08054 2.08197 2.88864 2.09752 2.07741 2.08550 2.07987 2.07966 2.08049 2.08057 2.07943 2.07894 2.63650 2.63682 2.06387 2.63644 2.06324 2.63689 2.06385 2.63633 2.06282 2.63656 3.60519 2.06295 2.07494 2.11586 2.04260 1.98355 2.10556 1.85090 2.05694 1.53753 1.80072 1.90938 1.89505 1.96977 1.84695 1.91751 1.92102 1.90525 1.88156 1.99385 1.84674 1.91516 1.91529 1.97505 1.91293 1.96828 1.87137 1.86096 1.86969 1.93400 1.92902 1.93822 1.89076 1.88374 1.88640 1.93879 1.92925 1.93497 1.88587 1.88077 1.89241 2.10106 2.09786 2.08427 2.09075 2.09617 2.09627 2.10112 2.09788 2.08419 2.08153 2.10180 2.09985 2.11036 2.08765 2.08518 2.08155 2.10199 2.09964 3.13752 3.13013 -0.41966 -3.01064 1.23943 3.06555 0.47457 -1.55854 -2.27008 -0.26218 1.87256 0.54218 2.55008 -1.59837 -0.82855 -2.82680 1.32273 2.65058 0.65233 -1.48133 1.06073 -3.13474 -1.05354 -1.50795 0.57977 2.66097 3.11929 -1.07618 1.00502 -2.45268 0.69414 -0.46042 2.68640 1.60293 -1.53343 3.13331 -1.05366 1.03985 0.99731 3.09353 -1.09615 -1.02977 1.06645 -3.12323 1.01942 3.11279 -1.07132 -3.11786 -1.02449 1.07458 -1.09569 0.99768 3.09675 -0.00020 3.14151 3.14148 0.00000 0.00012 -3.14140 -3.14156 0.00010 0.00017 -3.14148 -3.14154 -0.00000 -0.00005 3.14155 -3.14159 0.00001 -0.00004 3.14079 3.14155 -0.00081 0.00000 3.14152 -3.14083 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.052352 0.010052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663605e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 309 A 309 538 325 67 66 1191.5575273273 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217658725 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.385321 0.000000 2.082087 1.094994 0.000000 1.451894 2.443374 2.583162 0.000000 2.095530 3.220763 3.521984 1.103964 0.000000 2.083072 2.495313 2.251874 1.101046 1.758937 0.000000 1.449240 2.470151 3.414156 2.474072 2.565609 3.324001 0.000000 2.088094 2.686053 3.692845 3.351138 3.620205 4.153824 1.100975 0.000000 2.071362 3.337435 4.133761 2.569060 2.469809 3.610055 1.101736 1.756926 0.000000 2.502161 1.493946 2.227000 3.823583 4.521840 3.988173 2.958773 2.607104 3.936745 0.000000 2.868126 2.183668 2.796287 4.193707 4.963028 4.527537 3.167013 2.526295 3.964581 1.109959 0.000000 3.400089 2.131269 2.443254 4.572130 5.322527 4.505927 4.016481 3.699567 5.007498 1.099319 1.778492 0.000000 2.856481 2.174025 3.104506 4.252503 4.723465 4.517616 2.820058 2.376920 3.875604 1.103604 1.775062 1.772254 0.000000 2.480606 3.437452 3.377941 1.524887 2.165176 2.165600 3.324405 3.992292 3.016383 4.670664 4.716603 5.427930 5.253740 0.000000 3.428002 4.344834 4.147438 2.174681 2.495238 2.508642 4.251262 5.015831 3.854904 5.670386 5.781343 6.366852 6.250250 1.100621 0.000000 2.759246 3.342024 3.057335 2.170991 3.082712 2.517784 3.800544 4.244257 3.665189 4.458964 4.376135 5.091240 5.228633 1.100506 1.784489 0.000000 2.761341 3.912947 4.091352 2.177907 2.535252 3.087314 3.138430 3.698848 2.519248 4.934908 4.812190 5.823919 5.397392 1.100951 1.780352 1.781945 0.000000 2.501162 3.217053 4.191305 3.283596 2.963663 3.908785 1.528603 2.164536 2.165175 3.606608 4.119364 4.521419 3.076773 4.457419 5.210816 5.073110 4.373353 0.000000 2.779870 3.608541 4.409668 3.071120 2.440347 3.589188 2.181652 3.087270 2.535950 4.328103 4.939178 5.167717 3.932399 4.334252 4.887763 5.102549 4.364483 1.100988 0.000000 3.439282 4.196273 5.213564 4.212311 3.795960 4.936789 2.174349 2.500733 2.491516 4.362373 4.725247 5.303652 3.678915 5.222207 5.966062 5.878630 4.940908 1.100388 1.781550 0.000000 2.798028 3.018484 4.005419 3.764310 3.618363 4.153213 2.178268 2.523995 3.085077 3.156665 3.866877 3.904778 2.450190 5.073168 5.861625 5.541413 5.143851 1.100127 1.778024 1.785058 0.000000 7.529464 7.195210 7.411062 7.643154 7.309438 7.137482 7.761156 8.368204 8.515082 7.651308 8.745248 7.576696 7.257316 9.130691 9.386162 9.588597 9.730058 6.647118 6.163752 7.207906 5.975418 0.000000 8.288942 7.797375 7.844047 8.350029 8.133092 7.697015 8.705186 9.294491 9.497165 8.258652 9.368326 8.023114 7.989764 9.794203 10.004939 10.149094 10.499665 7.727992 7.265411 8.382588 7.014662 1.395178 0.000000 7.855856 7.203768 7.090325 7.909053 7.863084 7.140540 8.474468 9.030146 9.310871 7.682430 8.783490 7.320200 7.576266 9.292237 9.511474 9.515136 10.086659 7.707467 7.310487 8.494079 6.965513 2.413940 1.395145 0.000000 6.543317 5.835319 5.699705 6.646798 6.700689 5.874912 7.241191 7.776283 8.101717 6.345464 7.439831 5.992870 6.316461 8.019811 8.303281 8.192057 8.820220 6.608828 6.279107 7.473896 5.869054 2.794122 2.421341 1.395382 0.000000 5.560346 5.014367 5.100479 5.743562 5.680624 5.130595 6.082142 6.650338 6.932349 5.543484 6.649699 5.392712 5.369901 7.204744 7.555836 7.497923 7.898119 5.310381 4.967754 6.131691 4.582567 2.407692 2.783053 2.407609 1.395097 0.000000 6.145346 5.824713 6.096240 6.326241 6.037519 5.871167 6.386617 6.992101 7.167461 6.307574 7.394429 6.305355 5.927933 7.830993 8.158608 8.277749 8.407728 5.326374 4.887624 5.962403 4.643404 1.395347 2.421303 2.794058 2.427525 1.395210 0.000000 8.142334 7.930069 8.239402 8.256270 7.806701 7.845923 8.213195 8.827729 8.908172 8.358951 9.429394 8.366601 7.864173 9.746249 9.988123 10.286892 10.268092 6.968650 6.451005 7.389183 6.354931 1.092149 2.161526 3.405894 3.886264 3.396236 2.153343 0.000000 9.368149 8.889186 8.927058 9.400257 9.147035 8.740130 9.758467 10.351724 10.533665 9.334771 10.444147 9.079945 9.044230 10.836313 11.009170 11.206650 11.543417 8.736058 8.248855 9.344256 8.031277 2.160223 1.091821 2.160253 3.410298 3.874874 3.410228 2.492118 0.000000 8.675588 7.943900 7.718822 8.692021 8.714761 7.850859 9.388294 9.924580 10.231858 8.409746 9.492631 7.948278 8.384191 10.015198 10.197619 10.164302 10.865277 8.703245 8.319351 9.522034 7.954157 3.405900 2.161503 1.092141 2.153322 3.396110 3.886191 4.311356 2.492193 0.000000 6.449044 5.597393 5.284631 6.543422 6.765071 5.683497 7.319719 7.805410 8.193892 6.109385 7.161723 5.632397 6.253655 7.814472 8.102737 7.848613 8.682580 6.904675 6.647392 7.847045 6.176984 3.885716 3.412187 2.163642 1.091597 2.162205 3.415781 4.977852 4.313624 2.484567 0.000000 5.710480 5.577427 6.019895 5.951451 5.544841 5.676305 5.733371 6.350815 6.463452 6.038967 7.077373 6.209085 5.536095 7.465970 7.836818 8.006540 7.921430 4.523446 4.069722 5.046791 3.904840 2.163787 3.412305 3.885719 3.415742 2.162230 1.091665 2.484827 4.313728 4.977847 4.315410 0.000000 3.735678 3.106654 3.259204 4.092276 4.240393 3.563549 4.397786 4.925983 5.301340 3.740754 4.829029 3.721329 3.713800 5.538319 6.045296 5.752539 6.205307 3.940333 3.787163 4.912482 3.256288 4.168928 4.690835 4.170198 2.866390 1.907783 2.864540 5.017725 5.782656 5.019580 2.976196 2.972771 0.000000 C12H19BrN(2) C1 1 C1 1 C1 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1398,-.0218,-.081;-2.4688,-.8974,.7569;-2.339,-1.8986,.3329;-3.1247,-.2696,-1.5115;-2.8364,.6553,-2.0408;-2.3322,-1.0013,-1.7325;-3.4836,1.3179,.3518;-3.9422,1.2683,1.3515;-4.2694,1.6979,-.3204;-2.5949,-.7788,2.2408;-3.6367,-.9054,2.602;-1.9857,-1.5548,2.7259;-2.2445,.1955,2.6228;-4.4637,-.7729,-2.0397;-4.4171,-.9413,-3.1264;-4.7382,-1.7215,-1.5539;-5.2653,-.0442,-1.8436;-2.306,2.2924,.3721;-1.8452,2.3775,-.6242;-2.6395,3.2947,.6803;-1.529,1.9535,1.0733;4.2413,1.4333,-.389;5.1324,.3611,-.4415;4.6594,-.9418,-.2829;3.3005,-1.1785,-.0723;2.4197,-.0977,-.0221;2.88,1.21,-.1791;4.6044,2.456,-.5122;6.1967,.5411,-.6061;5.3511,-1.786,-.3227;2.9296,-2.1976,.0518;2.182,2.0483,-.138;.5596,-.4101,.2642; 1.1063195 0.2070459 0.2035664 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -3096.78452247638 -3096.78452248 1 0.7540 3.087673252534e+03 -9.745290146990e+03 2.369296610525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145504596 LenY= 3145398530 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7540 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9982 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.89D+02 5.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 1.19D+01 1.19D+00. 99 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 4.87D-01 7.99D-02. 99 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 1.19D-02 1.53D-02. 99 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.57D-04 1.73D-03. 99 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.40D-06 2.02D-04. 98 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.16D-08 9.28D-06. 44 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 8.30D-11 6.71D-07. 7 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 6.34D-13 6.44D-08. 3 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 5.91D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.09D-15 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.72 Bohr**3. 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1584.27 1586.07 1601.15 1612.84 1676.37 1686.07 1711.04 1792.69 1857.04 1898.49 1910.31 1952.30 1959.85 1987.32 1995.54 2015.26 2025.68 2047.91 2076.98 2093.75 2101.55 2102.72 2103.94 2105.45 2128.52 2133.43 2139.39 2181.38 2225.47 2401.28 2402.20 4273.80 4380.73 4386.18 4390.18 4413.45 4415.61 4478.10 4490.05 4525.57 4529.73 4532.39 4534.24 4543.17 4575.51 4615.63 4624.95 4636.90 4643.29 4651.93 0.284692 0.301332 0.302277 0.235319 -3096.499831 -3096.483190 -3096.482246 -3096.549204 189.089 58.964 140.925 0.000 0.000 1.377 0.889 2.981 42.521 0.889 2.981 33.199 187.311 53.002 63.827 1 0.593 1.986 7.245 2 0.593 1.985 6.392 3 0.593 1.984 6.071 4 0.595 1.980 5.123 5 0.596 1.975 4.543 6 0.598 1.970 4.234 7 0.604 1.948 3.432 8 0.610 1.930 3.048 9 0.626 1.878 2.420 10 0.630 1.865 2.316 11 0.653 1.791 1.858 12 0.655 1.787 1.840 13 0.660 1.770 1.760 14 0.669 1.743 1.652 15 0.694 1.668 1.402 16 0.702 1.646 1.340 17 0.721 1.592 1.204 18 0.784 1.424 0.888 19 0.796 1.394 0.843 20 0.834 1.301 0.718 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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