Gaussian 16 GINC-KIMIK2036 LMORAN ch3c6h5-br_6311+Gd AM64L-G16RevA.03 27-Mar-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 42 42 C1[X(C7H8Br)] C1[X(C7H8Br)] RB3LYP GenECP FOpt #p opt=maxstep=4 freq=noraman b3lyp/genecp scrf=(smd,solvent=water)empiricaldispersion=gd3 163.97889999999995 -1 1 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-24093.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=maxstep=4 freq=noraman b3lyp/genecp scrf=(smd,solvent=water) em 1/8=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/8=4,18=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 ch3c6h5-br_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 1 -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 /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 6 6 7 7 8 8 9 9 11 11 13 2 3 4 6 5 5 7 8 9 10 11 12 13 14 13 15 16 1.1089 1.1043 1.1031 1.5087 4.473 4.4866 1.4019 1.4021 1.3964 1.087 1.3966 1.087 1.3975 1.0861 1.3963 1.0862 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 2 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 3 4 6 4 6 6 5 5 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 107.2096 107.1989 111.1488 108.566 111.2995 111.2317 101.1865 100.5386 22.938 120.6556 121.1259 118.2026 121.1217 119.1312 119.7471 120.9101 119.574 119.5158 120.0794 119.646 120.2742 120.3061 119.8627 119.8292 119.3792 120.0705 120.5487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 2 2 2 3 3 3 6 6 6 6 6 6 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 8 7 8 7 8 3 2 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 53.218 -63.1923 175.0581 -52.821 62.6831 -174.5666 80.7387 -97.7889 -159.8344 21.638 -38.6298 142.8426 -28.8934 28.9558 -178.2335 1.8145 0.3363 -179.6157 178.2277 -1.8457 -0.3351 179.5916 -0.1584 -179.9269 179.7933 0.0249 0.157 179.6393 -179.7698 -0.2874 -0.0289 -179.5744 179.7381 0.1926 0.0295 179.5728 -179.453 0.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 9882 LenC2= 2547 LenP2D= 7345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.49D-06 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Berny optimization. local minimum Step number 30 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00038 0.00054 0.00170 0.01759 0.02011 0.02095 0.02117 0.02125 0.02129 0.02137 0.02191 0.02547 0.04845 0.05993 0.06943 0.11469 0.12032 0.13588 0.15044 0.16000 0.16004 0.16018 0.21587 0.22006 0.23562 0.24656 0.29425 0.31223 0.33081 0.34902 0.35117 0.35207 0.35237 0.35314 0.35514 0.36547 0.41644 0.41814 0.45668 0.46063 0.48192 -2.61064368e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.07053 2.06447 2.06511 2.84864 8.56916 8.34593 2.64786 2.64727 2.63692 2.05298 2.63764 2.05285 2.63809 2.05146 2.63750 2.05146 2.05075 1.87096 1.86948 1.93515 1.88928 1.94812 1.94726 1.70890 1.82560 0.39523 2.10885 2.11110 2.06306 2.11209 2.08319 2.08790 2.11212 2.08327 2.08779 2.09779 2.09016 2.09523 2.09771 2.08994 2.09553 2.08360 2.09980 2.09978 0.88589 -1.13858 3.01626 -0.95084 1.06046 -3.07307 1.51654 -1.60476 -2.68199 0.47989 -0.56568 2.59621 -0.49533 0.50972 -3.11670 0.02697 0.00515 -3.13437 3.11653 -0.02668 -0.00529 3.13468 -0.00209 -3.13950 3.13742 0.00001 0.00237 3.13977 -3.13759 -0.00020 -0.00095 -3.13846 3.13644 -0.00106 0.00081 3.13832 -3.13657 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00012 -0.00027 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 0.00005 -0.00003 -0.00001 0.00002 0.00003 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00012 -0.00008 -0.00013 0.00008 0.00005 0.00005 0.00026 0.00024 0.00024 0.00022 0.00022 0.00020 0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00004 0.00005 0.00006 0.00003 0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00004 -0.00003 0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00004 -0.00005 -0.00003 0.00001 0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00013 -0.00027 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00000 0.00007 -0.00004 0.00001 0.00001 0.00004 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00004 -0.00013 -0.00006 -0.00011 0.00009 0.00004 0.00004 0.00023 0.00028 0.00021 0.00026 0.00018 0.00023 0.00003 -0.00002 -0.00000 -0.00003 -0.00004 -0.00007 -0.00000 0.00002 0.00004 0.00007 0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00003 0.00005 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 2.07052 2.06446 2.06509 2.84862 8.56903 8.34566 2.64788 2.64725 2.63690 2.05298 2.63766 2.05285 2.63811 2.05146 2.63747 2.05146 2.05075 1.87090 1.86948 1.93521 1.88925 1.94814 1.94727 1.70894 1.82573 0.39523 2.10886 2.11110 2.06306 2.11210 2.08316 2.08793 2.11212 2.08330 2.08777 2.09778 2.09016 2.09523 2.09771 2.08994 2.09553 2.08359 2.09976 2.09982 0.88576 -1.13864 3.01615 -0.95075 1.06050 -3.07304 1.51677 -1.60449 -2.68178 0.48015 -0.56550 2.59643 -0.49530 0.50970 -3.11670 0.02694 0.00510 -3.13445 3.11653 -0.02666 -0.00525 3.13475 -0.00209 -3.13950 3.13745 0.00004 0.00238 3.13976 -3.13762 -0.00024 -0.00091 -3.13843 3.13649 -0.00103 0.00077 3.13828 -3.13660 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000539 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.130985e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 6 6 7 7 8 8 9 9 11 11 13 2 3 4 6 5 5 7 8 9 10 11 12 13 14 13 15 16 1.0957 1.0925 1.0928 1.5074 4.5346 4.4165 1.4012 1.4009 1.3954 1.0864 1.3958 1.0863 1.396 1.0856 1.3957 1.0856 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 2 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 3 4 6 4 6 6 5 5 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 107.1982 107.1132 110.8757 108.248 111.6193 111.5697 97.9126 104.5994 22.6453 120.8283 120.9571 118.2047 121.0139 119.3582 119.6278 121.0154 119.3628 119.6217 120.1944 119.7571 120.0481 120.1897 119.7448 120.065 119.3812 120.3096 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 2 2 2 3 3 3 6 6 6 6 6 6 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 7 8 7 8 7 8 3 2 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 50.7579 -65.2357 172.8188 -54.479 60.7601 -176.0741 86.8911 -91.9462 -153.6668 27.4959 -32.411 148.7517 -28.3804 29.205 -178.5737 1.5451 0.2949 -179.5863 178.5641 -1.5288 -0.3029 179.6042 -0.1199 -179.8802 179.761 0.0007 0.136 179.8955 -179.7708 -0.0113 -0.0546 -179.8205 179.705 -0.0609 0.0467 179.8126 -179.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 3 4 10 12 14 15 16 1 6 7 8 9 11 13 6-311+g* 5 S 2 1.00 1.1590000000e+00 7.1070000000e-01 -3.0378769000e+00 3.3703735000e+00 S 1 1.00 1.9050000000e-01 1.0000000000e+00 P 2 1.00 2.6910000000e+00 4.4460000000e-01 -1.1898000000e-01 1.0424471000e+00 P 1 1.00 1.3770000000e-01 1.0000000000e+00 P 1 1.00 3.7600000000e-02 1.0000000000e+00 D 1 1.00 4.3400000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 16 16 16 1.00e+00 60 F Grimme-D3 -0.0083809655 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 1.108925 0.000000 1.104342 1.781556 0.000000 1.103079 1.780420 1.792228 0.000000 4.812662 4.472965 4.486616 4.636517 0.000000 1.508653 2.170931 2.169328 2.167519 6.316000 0.000000 2.529487 3.000953 3.425110 2.730216 7.187431 1.401943 0.000000 2.535540 3.127668 2.672921 3.375988 7.083536 1.402141 2.406119 0.000000 3.818859 4.269536 4.591873 4.096739 8.555811 2.437019 1.396403 2.786623 0.000000 2.722940 3.055028 3.755220 2.546807 6.933836 2.151930 1.087021 3.391552 2.153569 0.000000 3.821474 4.358530 4.059174 4.552502 8.467986 2.434807 2.782361 1.396585 2.411853 3.869375 0.000000 2.740637 3.281337 2.442217 3.683758 6.748628 2.156823 3.394418 1.086960 3.873543 4.293560 2.151207 0.000000 4.329767 4.826017 4.849536 4.846730 9.129553 2.821440 2.420541 2.422401 1.397481 3.403682 1.396266 3.402989 0.000000 4.680393 5.065930 5.537404 4.796120 9.285785 3.415190 2.151750 3.872696 1.086129 2.472996 3.399967 4.959630 2.159406 0.000000 4.688562 5.204645 4.742373 5.483742 9.147183 3.415285 3.868516 2.154277 3.397245 4.955523 1.086189 2.472937 2.153634 4.299931 0.000000 5.415347 5.889884 5.916152 5.911869 10.213632 3.907022 3.404361 3.408749 2.156804 4.299579 2.160771 4.301534 1.085597 2.488998 2.488342 0.000000 C7H8Br(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; 5.4776661 0.2067742 0.1995979 -10.18218 -10.17280 -10.17259 -10.17059 -10.16968 -10.16933 -10.16020 -0.85737 -0.76955 -0.74466 -0.67999 -0.61760 -0.60389 -0.58191 -0.50929 -0.45884 -0.45153 -0.41854 -0.41363 -0.40645 -0.37813 -0.35725 -0.34094 -0.33765 -0.25646 -0.24625 -0.19510 -0.19510 -0.19493 -0.01481 -0.01207 0.01149 0.02829 0.03183 0.04825 0.04870 0.05320 0.05512 0.06133 0.06630 0.07152 0.08393 0.08742 0.08879 0.09743 0.10739 0.12275 0.13219 0.13393 0.14067 0.14209 0.14808 0.16040 0.16976 0.18226 0.18629 0.18755 0.19118 0.20194 0.20995 0.21464 0.21834 0.22665 0.23655 0.24135 0.24503 0.25419 0.25898 0.26440 0.26941 0.27885 0.31192 0.33143 0.33320 0.34445 0.34764 0.42492 0.45690 0.47851 0.50636 0.51666 0.53462 0.53655 0.54244 0.54949 0.57166 0.57864 0.58586 0.60005 0.62022 0.63991 0.64026 0.64434 0.65174 0.68367 0.69340 0.69376 0.69392 0.69781 0.69980 0.70212 0.70542 0.70710 0.71153 0.71285 0.72873 0.74331 0.75062 0.76092 0.80797 0.83891 0.84494 0.85038 0.86199 0.87133 0.87989 0.91043 0.93646 1.00579 1.01519 1.02237 1.04501 1.06479 1.14535 1.20736 1.22821 1.23473 1.31093 1.38735 1.48335 1.52762 1.53368 1.53591 1.56882 1.58469 1.61751 1.64590 1.74237 1.75958 1.78767 1.83757 1.86369 1.86796 1.87226 1.93274 1.93317 1.98860 1.99801 2.04892 2.13926 2.24882 2.26629 2.27873 2.29859 2.34084 2.38864 2.40560 2.46225 2.49933 2.55281 2.63512 2.64801 2.67514 2.76815 2.78173 2.79284 2.87442 2.88940 2.89756 3.06717 3.10820 3.11555 3.16289 3.22543 3.29599 3.29699 3.31441 3.33095 3.42859 3.54983 3.61907 3.67386 3.90206 4.01667 4.13482 4.78955 17.66794 23.28894 23.64175 23.84015 23.86231 24.02755 24.03903 24.13967 1-A. 19.8521 -0.1078 -0.1051 19.8527 -149.3828 -59.0466 -68.3572 0.1109 0.9669 -0.0310 -57.1206 33.2156 23.9050 0.1109 0.9669 -0.0310 298.1939 0.5356 0.9039 -20.7900 -1.1058 1.6951 -54.1926 -0.4060 -0.5565 -0.0802 -6542.1479 -331.9903 -115.5375 2.1176 29.2141 -0.6929 0.0207 -3.6854 0.1012 -874.3921 -968.8864 -86.8081 -0.5959 0.1699 -0.8261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 1.095680 0.000000 1.092472 1.761211 0.000000 1.092807 1.760516 1.770703 0.000000 4.809480 4.534603 4.416478 4.636973 0.000000 1.507436 2.156384 2.163185 2.162827 6.309054 0.000000 2.529930 3.034020 3.402350 2.705243 7.220712 1.401185 0.000000 2.531276 3.071029 2.688850 3.388120 7.033956 1.400877 2.404411 0.000000 3.816866 4.289660 4.571910 4.078180 8.581154 2.434189 1.395396 2.782520 0.000000 2.728711 3.126756 3.725504 2.506979 7.006012 2.153176 1.086389 3.390746 2.150866 0.000000 3.818076 4.316250 4.068026 4.561290 8.424591 2.434272 2.782586 1.395779 2.410127 3.868954 0.000000 2.731121 3.190672 2.474851 3.702992 6.658566 2.152894 3.390765 1.086322 3.868821 4.290886 2.151091 0.000000 4.326693 4.814634 4.843071 4.842223 9.120283 2.819464 2.419798 2.419802 1.396016 3.401115 1.395703 3.400976 0.000000 4.680542 5.104799 5.512636 4.772650 9.335451 3.413054 2.151584 3.868074 1.085586 2.471270 3.396319 4.954379 2.155239 0.000000 4.682047 5.144324 4.756484 5.497052 9.077290 3.412989 3.868137 2.151796 3.396480 4.954508 1.085584 2.471318 2.155136 4.297298 0.000000 5.411892 5.878326 5.909143 5.908199 10.203568 3.904674 3.404529 3.404598 2.157701 4.297993 2.157410 4.297917 1.085211 2.487276 2.487225 0.000000 C7H8Br(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; 5.4970712 0.2072300 0.1999566 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= 202 202 202 202 202 MxSgAt= 16 MxSgA2= 16. Grimme-D3 -0.0083825124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083822225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083817471 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083809525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083789383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083766542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083740708 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083718091 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083709942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083744903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083772476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083790358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083828971 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083866447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083878845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083884370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083880981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083862607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083838433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083821598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083807417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083807660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083811543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083814960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083821096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083823544 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083829219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083833461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 Grimme-D3 -0.0083834455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 9882 LenC2= 2547 LenP2D= 7347. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.46D-06 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 202 202 202 202 202 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -284.769452015819 -284.870859050232 -0.101407034413 -284.980824018125 -0.109964967893 -284.982349419063 -0.001525400938 -284.982428881411 -0.000079462348 -284.982452955510 -0.000024074099 -284.982453469952 -0.000000514442 -284.982453591653 -0.000000121702 -284.982453597359 -0.000000005705 -284.982453597923 -0.000000000564 -284.982453597938 -0.000000000015 -284.982453597934 0.000000000004 -284.982453597941 -0.000000000007 -284.982453597939 0.000000000002 -284.982453598 14 2.746994387812e+02 -1.252230688595e+03 3.973182788259e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 214232964 LenY= 214191719 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 7.81041432e+00 -4.23975415e-02 -4.13640384e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 1 1 35 6 6 6 6 1 6 1 6 1 1 1 -0.005830063 0.000961921 0.000571239 0.003335944 0.001046574 -0.007507251 0.002239654 -0.006861177 0.002321057 0.001154479 0.005037831 0.003817837 -0.000009481 -0.000001457 -0.000011886 0.000082552 0.000882140 0.001163979 0.000292273 0.000001681 0.000001993 0.000085817 -0.000791832 0.000001401 -0.001329876 0.000627451 -0.000112802 0.000438027 0.000183075 0.000063016 0.000914085 -0.000242119 -0.000379266 -0.000001643 -0.000617102 0.000056175 -0.000635874 -0.001089358 -0.000281900 0.000073897 0.000552534 -0.000034410 -0.000500051 -0.000190356 0.000163819 -0.000309739 0.000500194 0.000167000 0.007507251 0.002101325 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -284.982748862396 -284.982751305877 -0.000002443481 -284.982751321946 -0.000000016069 -284.982751324943 -0.000000002998 -284.982751325911 -0.000000000968 -284.982751325965 -0.000000000054 -284.982751325979 -0.000000000014 -284.982751325979 -0.000000000001 -284.982751326 8 2.747651779320e+02 -1.252966886227e+03 3.976482109615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 214232964 LenY= 214191719 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT15332.400S 2020-03-27T14:17:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H Br C C C C H C H C H H H -1.216504 0.279048 0.263238 0.260582 -0.972984 1.046402 -0.446256 -0.693977 -0.216510 0.254715 -0.264400 0.254040 -0.313418 0.255831 0.255440 0.254755 -1.00000 -10.18162 -10.17230 -10.17223 -10.17016 -10.16903 -10.16900 -10.15625 -0.85776 -0.77025 -0.74479 -0.68170 -0.61761 -0.60398 -0.58248 -0.50975 -0.45919 -0.45156 -0.41857 -0.41529 -0.40686 -0.37931 -0.35784 -0.34086 -0.33770 -0.25644 -0.24634 -0.19511 -0.19511 -0.19494 -0.01433 -0.01171 0.01159 0.02849 0.03188 0.04817 0.04869 0.05318 0.05531 0.06156 0.06621 0.07147 0.08452 0.08735 0.08898 0.09758 0.10763 0.12338 0.13302 0.13442 0.14075 0.14233 0.14824 0.16058 0.16996 0.18277 0.18715 0.18805 0.19306 0.20048 0.21009 0.21496 0.21852 0.22709 0.23664 0.24172 0.24578 0.25455 0.25994 0.26746 0.26832 0.27965 0.31271 0.33191 0.33443 0.34513 0.34628 0.42430 0.45830 0.47803 0.50737 0.51508 0.53483 0.53658 0.54265 0.55053 0.57156 0.58008 0.58676 0.60020 0.62102 0.64001 0.64252 0.64735 0.65606 0.68684 0.69372 0.69375 0.69418 0.69810 0.69966 0.70275 0.70609 0.70774 0.71145 0.71297 0.73027 0.74376 0.75156 0.76330 0.80932 0.83893 0.84508 0.85019 0.86255 0.87131 0.88053 0.91083 0.93727 1.00332 1.01586 1.02283 1.04141 1.06771 1.14702 1.20771 1.22904 1.23507 1.31139 1.38728 1.48268 1.52801 1.53441 1.53674 1.57390 1.57857 1.62005 1.64444 1.74290 1.76058 1.78848 1.83773 1.86457 1.86905 1.87052 1.93392 1.93440 1.98939 1.99875 2.05061 2.13955 2.25032 2.26749 2.28008 2.29778 2.34397 2.38887 2.40650 2.46392 2.49971 2.56384 2.64238 2.64849 2.67493 2.76962 2.78260 2.79460 2.87626 2.89225 2.89761 3.06835 3.11553 3.11813 3.18152 3.23699 3.29809 3.29926 3.31726 3.33391 3.43091 3.55247 3.61998 3.67705 3.90623 4.01788 4.14018 4.79143 17.67240 23.29021 23.64663 23.84283 23.86501 24.03180 24.04266 24.14398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H Br C C C C H C H C H H H -1.208605 0.281030 0.263511 0.262126 -0.972847 1.054909 -0.538892 -0.614822 -0.238179 0.254364 -0.248149 0.254174 -0.314035 0.255490 0.255424 0.254502 -1.00000 7.79206631e+00 -5.56933220e-02 8.17951249e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 19.8055 -0.1416 0.0021 19.8060 -149.2374 -59.0460 -68.3330 0.2894 0.3547 -0.0153 -57.0319 33.1595 23.8725 0.2894 0.3547 -0.0153 296.8712 0.5861 0.8506 -20.8303 -1.5728 0.7497 -54.1717 -0.2193 -0.6878 0.0238 -6526.9853 -332.5502 -113.3148 5.4049 9.8784 -0.8754 0.4083 -0.8431 -0.1318 -873.1679 -967.0746 -86.8174 -0.0937 -0.0386 -1.2585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 1-A -284.9827513 3.001E-9 6.306E-6 -42.3543345,24.6116818,17.7426527,1.6448937,-0.7318225,0.1324177 C01 [X(C7H8Br1)] 7.7880047 -0.2226685 0.1296181 0.000009523 -0.000004092 0.000005950 -0.000004580 0.000001330 -0.000007264 -0.000002156 -0.000005552 0.000003810 0.000000452 0.000003961 0.000000901 0.000000015 -0.000003259 -0.000000698 -0.000006686 0.000011337 -0.000009325 0.000016492 -0.000007192 -0.000000947 -0.000014286 -0.000007237 -0.000000922 -0.000007130 -0.000007918 0.000001330 -0.000002157 0.000001460 0.000000358 0.000008662 -0.000006738 0.000004959 0.000001525 0.000001088 0.000002573 -0.000000535 0.000021868 -0.000000783 0.000001053 0.000001529 -0.000000276 -0.000000578 0.000001641 0.000001211 0.000000387 -0.000002226 -0.000000879 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2036 LMORAN ch3c6h5-br_6311+Gd AM64L-G16RevA.03 42 C1[X(C7H8Br)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; ch3c6h5-br_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 1435.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-24094.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 6 6 7 7 8 8 9 9 11 11 13 2 3 4 6 5 5 7 8 9 10 11 12 13 14 13 15 16 1.0957 1.0925 1.0928 1.5074 4.5346 4.4165 1.4012 1.4009 1.3954 1.0864 1.3958 1.0863 1.396 1.0856 1.3957 1.0856 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 2 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 3 4 6 4 6 6 5 5 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 107.1982 107.1132 110.8757 108.248 111.6193 111.5697 97.9126 104.5994 22.6453 120.8283 120.9571 118.2047 121.0139 119.3582 119.6278 121.0154 119.3628 119.6217 120.1944 119.7571 120.0481 120.1897 119.7448 120.065 119.3812 120.3096 120.3087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 2 2 2 3 3 3 6 6 6 6 6 6 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 8 7 8 7 8 3 2 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 50.7579 -65.2357 172.8188 -54.479 60.7601 -176.0741 86.8911 -91.9462 -153.6668 27.4959 -32.411 148.7517 -28.3804 29.205 -178.5737 1.5451 0.2949 -179.5863 178.5641 -1.5288 -0.3029 179.6042 -0.1199 -179.8802 179.761 0.0007 0.136 179.8955 -179.7708 -0.0113 -0.0546 -179.8205 179.705 -0.0609 0.0467 179.8126 -179.7121 0.0539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00043 0.00059 0.00224 0.01653 0.01727 0.01769 0.02078 0.02355 0.02425 0.02607 0.02842 0.02958 0.04079 0.04859 0.05872 0.10488 0.10821 0.11250 0.11485 0.12023 0.12245 0.12781 0.18489 0.19383 0.19486 0.19660 0.28517 0.29526 0.30693 0.32838 0.33985 0.35171 0.35475 0.35523 0.35565 0.35720 0.40582 0.41075 0.45781 0.45885 0.49825 Angle between quadratic step and forces= 75.28 degrees. 1 2 0.00010483 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.07053 2.06447 2.06511 2.84864 8.56916 8.34593 2.64786 2.64727 2.63692 2.05298 2.63764 2.05285 2.63809 2.05146 2.63750 2.05146 2.05075 1.87096 1.86948 1.93515 1.88928 1.94812 1.94726 1.70890 1.82560 0.39523 2.10885 2.11110 2.06306 2.11209 2.08319 2.08790 2.11212 2.08327 2.08779 2.09779 2.09016 2.09523 2.09771 2.08994 2.09553 2.08360 2.09980 2.09978 0.88589 -1.13858 3.01626 -0.95084 1.06046 -3.07307 1.51654 -1.60476 -2.68199 0.47989 -0.56568 2.59621 -0.49533 0.50972 -3.11670 0.02697 0.00515 -3.13437 3.11653 -0.02668 -0.00529 3.13468 -0.00209 -3.13950 3.13742 0.00001 0.00237 3.13977 -3.13759 -0.00020 -0.00095 -3.13846 3.13644 -0.00106 0.00081 3.13832 -3.13657 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00038 -0.00021 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00006 -0.00003 0.00002 0.00001 0.00013 0.00005 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00004 0.00004 -0.00011 -0.00004 -0.00009 0.00016 0.00011 0.00011 0.00019 0.00027 0.00017 0.00024 0.00014 0.00022 0.00003 -0.00004 0.00003 -0.00000 -0.00004 -0.00007 -0.00004 -0.00001 0.00004 0.00007 -0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00004 0.00005 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00038 -0.00021 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00006 -0.00003 0.00002 0.00001 0.00013 0.00005 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00004 0.00004 -0.00011 -0.00004 -0.00009 0.00016 0.00011 0.00011 0.00019 0.00027 0.00017 0.00024 0.00014 0.00022 0.00003 -0.00004 0.00003 -0.00000 -0.00004 -0.00007 -0.00004 -0.00001 0.00004 0.00007 -0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00004 0.00005 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 2.07052 2.06446 2.06509 2.84862 8.56878 8.34572 2.64789 2.64725 2.63689 2.05298 2.63767 2.05285 2.63812 2.05146 2.63747 2.05146 2.05075 1.87090 1.86947 1.93521 1.88925 1.94814 1.94727 1.70903 1.82566 0.39524 2.10885 2.11111 2.06306 2.11210 2.08315 2.08793 2.11212 2.08331 2.08776 2.09778 2.09017 2.09523 2.09771 2.08993 2.09553 2.08359 2.09976 2.09983 0.88578 -1.13862 3.01617 -0.95068 1.06057 -3.07296 1.51673 -1.60450 -2.68183 0.48013 -0.56553 2.59643 -0.49530 0.50969 -3.11667 0.02697 0.00511 -3.13445 3.11649 -0.02669 -0.00525 3.13475 -0.00209 -3.13950 3.13745 0.00005 0.00238 3.13976 -3.13761 -0.00024 -0.00090 -3.13842 3.13649 -0.00103 0.00076 3.13828 -3.13660 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000429 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.432989e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 6 6 7 7 8 8 9 9 11 11 13 2 3 4 6 5 5 7 8 9 10 11 12 13 14 13 15 16 1.0957 1.0925 1.0928 1.5074 4.5346 4.4165 1.4012 1.4009 1.3954 1.0864 1.3958 1.0863 1.396 1.0856 1.3957 1.0856 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 2 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 3 4 6 4 6 6 5 5 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 107.1982 107.1132 110.8757 108.248 111.6193 111.5697 97.9126 104.5994 22.6453 120.8283 120.9571 118.2047 121.0139 119.3582 119.6278 121.0154 119.3628 119.6217 120.1944 119.7571 120.0481 120.1897 119.7448 120.065 119.3812 120.3096 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 2 2 2 3 3 3 6 6 6 6 6 6 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 7 8 7 8 7 8 3 2 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 50.7579 -65.2357 172.8188 -54.479 60.7601 -176.0741 86.8911 -91.9462 -153.6668 27.4959 -32.411 148.7517 -28.3804 29.205 -178.5737 1.5451 0.2949 -179.5863 178.5641 -1.5288 -0.3029 179.6042 -0.1199 -179.8802 179.761 0.0007 0.136 179.8955 -179.7708 -0.0113 -0.0546 -179.8205 179.705 -0.0609 0.0467 179.8126 -179.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0083834455 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.095680 0.000000 1.092472 1.761211 0.000000 1.092807 1.760516 1.770703 0.000000 4.809480 4.534603 4.416478 4.636973 0.000000 1.507436 2.156384 2.163185 2.162827 6.309054 0.000000 2.529930 3.034020 3.402350 2.705243 7.220712 1.401185 0.000000 2.531276 3.071029 2.688850 3.388120 7.033956 1.400877 2.404411 0.000000 3.816866 4.289660 4.571910 4.078180 8.581154 2.434189 1.395396 2.782520 0.000000 2.728711 3.126756 3.725504 2.506979 7.006012 2.153176 1.086389 3.390746 2.150866 0.000000 3.818076 4.316250 4.068026 4.561290 8.424591 2.434272 2.782586 1.395779 2.410127 3.868954 0.000000 2.731121 3.190672 2.474851 3.702992 6.658566 2.152894 3.390765 1.086322 3.868821 4.290886 2.151091 0.000000 4.326693 4.814634 4.843071 4.842223 9.120283 2.819464 2.419798 2.419802 1.396016 3.401115 1.395703 3.400976 0.000000 4.680542 5.104799 5.512636 4.772650 9.335451 3.413054 2.151584 3.868074 1.085586 2.471270 3.396319 4.954379 2.155239 0.000000 4.682047 5.144324 4.756484 5.497052 9.077290 3.412989 3.868137 2.151796 3.396480 4.954508 1.085584 2.471318 2.155136 4.297298 0.000000 5.411892 5.878326 5.909143 5.908199 10.203568 3.904674 3.404529 3.404598 2.157701 4.297993 2.157410 4.297917 1.085211 2.487276 2.487225 0.000000 C7H8Br(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:1,13,9,11,7,8,6;5/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;/rA:16CHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;/rC:;;;;;;;;;;;;;;;; 5.4970712 0.2072300 0.1999566 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 9882 LenC2= 2547 LenP2D= 7347. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.46D-06 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 202 202 202 202 202 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -284.982751325983 -284.982751326 1 2.747651777988e+02 -1.252966884693e+03 3.976482095612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 214232964 LenY= 214191719 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 4909 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=187346437. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.38D-15 1.96D-09 XBig12= 1.45D+02 6.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.38D-15 1.96D-09 XBig12= 1.73D+01 1.13D+00. 48 vectors produced by pass 2 Test12= 9.38D-15 1.96D-09 XBig12= 1.39D-01 9.13D-02. 48 vectors produced by pass 3 Test12= 9.38D-15 1.96D-09 XBig12= 7.63D-04 9.18D-03. 48 vectors produced by pass 4 Test12= 9.38D-15 1.96D-09 XBig12= 1.39D-06 1.99D-04. 42 vectors produced by pass 5 Test12= 9.38D-15 1.96D-09 XBig12= 1.97D-09 7.12D-06. 7 vectors produced by pass 6 Test12= 9.38D-15 1.96D-09 XBig12= 2.20D-12 2.64D-07. 2 vectors produced by pass 7 Test12= 9.38D-15 1.96D-09 XBig12= 2.67D-15 1.20D-08. 1 vectors produced by pass 8 Test12= 9.38D-15 1.96D-09 XBig12= 2.84D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 292 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.132 -0.685 149.797 0.221 -0.042 90.117 188.179 -0.745 161.078 0.340 -0.065 93.428 (Enter /mnt/data/applications/G16/g16/l716.exe) PT4282.500S 2020-03-27T14:35:15.000+01:00 -10.18162 -10.17230 -10.17223 -10.17016 -10.16903 -10.16901 -10.15625 -0.85776 -0.77025 -0.74479 -0.68170 -0.61761 -0.60398 -0.58248 -0.50975 -0.45919 -0.45156 -0.41857 -0.41529 -0.40686 -0.37931 -0.35784 -0.34086 -0.33770 -0.25644 -0.24634 -0.19511 -0.19511 -0.19494 -0.01433 -0.01171 0.01159 0.02849 0.03188 0.04817 0.04869 0.05318 0.05531 0.06156 0.06621 0.07147 0.08452 0.08735 0.08898 0.09758 0.10763 0.12338 0.13302 0.13442 0.14075 0.14233 0.14824 0.16058 0.16996 0.18277 0.18715 0.18805 0.19306 0.20048 0.21009 0.21496 0.21852 0.22709 0.23664 0.24172 0.24578 0.25455 0.25994 0.26746 0.26832 0.27965 0.31271 0.33191 0.33443 0.34513 0.34628 0.42430 0.45830 0.47803 0.50737 0.51508 0.53483 0.53658 0.54265 0.55053 0.57156 0.58008 0.58676 0.60020 0.62102 0.64001 0.64252 0.64735 0.65606 0.68684 0.69372 0.69375 0.69418 0.69810 0.69966 0.70275 0.70609 0.70774 0.71145 0.71297 0.73027 0.74376 0.75156 0.76330 0.80932 0.83893 0.84508 0.85019 0.86255 0.87131 0.88053 0.91083 0.93727 1.00332 1.01586 1.02283 1.04141 1.06771 1.14702 1.20771 1.22904 1.23507 1.31139 1.38728 1.48268 1.52801 1.53441 1.53674 1.57390 1.57857 1.62005 1.64444 1.74290 1.76058 1.78848 1.83773 1.86457 1.86905 1.87052 1.93392 1.93440 1.98939 1.99875 2.05061 2.13955 2.25032 2.26749 2.28008 2.29778 2.34397 2.38887 2.40650 2.46392 2.49971 2.56384 2.64238 2.64849 2.67493 2.76962 2.78260 2.79460 2.87626 2.89225 2.89761 3.06835 3.11553 3.11813 3.18152 3.23699 3.29809 3.29926 3.31726 3.33391 3.43091 3.55247 3.61998 3.67705 3.90623 4.01788 4.14018 4.79143 17.67240 23.29021 23.64663 23.84283 23.86501 24.03180 24.04266 24.14398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H Br C C C C H C H C H H H -1.208605 0.281030 0.263511 0.262126 -0.972847 1.054908 -0.538892 -0.614822 -0.238179 0.254364 -0.248149 0.254174 -0.314035 0.255490 0.255424 0.254502 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 9 11 13 C Br C C C C C C -0.401938 -0.972847 1.054908 -0.284528 -0.360649 0.017311 0.007275 -0.059533 -1.00000 7.79206663e+00 -5.56929261e-02 8.17985655e-04 1.84132256e+02 -6.84517366e-01 1.49796794e+02 2.20748667e-01 -4.23279445e-02 9.01169674e+01 -0.0003 0.0003 0.0008 1.6996 8.5057 17.7198 22.5093 26.7839 29.9531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8986 22.4603 29.9126 51.4796 215.2355 356.6971 415.8704 480.3606 530.6037 635.1521 711.2951 744.3175 799.0665 859.1434 915.2656 985.8501 1006.0165 1010.6558 1014.3511 1048.7613 1069.2019 1110.7069 1178.7386 1201.9233 1230.8560 1326.8544 1358.8660 1420.9242 1464.6382 1488.2518 1498.8981 1527.7397 1620.9224 1642.6061 3026.6005 3079.9433 3107.1406 3157.7236 3159.4934 3170.5119 3178.1709 3190.4093 3.8422 4.0491 9.9612 1.0378 2.9768 2.5365 2.8868 2.6382 5.0589 6.3995 1.9842 1.5094 4.4999 1.2494 1.3122 1.3717 1.2926 1.4752 5.6547 2.2520 1.5596 1.4794 1.1082 1.1707 2.8117 5.0855 1.3752 1.2433 1.5126 1.0538 1.3293 2.2225 5.1677 5.4904 1.0415 1.0957 1.1035 1.0871 1.0881 1.0907 1.0942 1.0978 0.0007 0.0012 0.0053 0.0016 0.0812 0.1901 0.2942 0.3587 0.8392 1.5211 0.5915 0.4927 1.6928 0.5434 0.6476 0.7855 0.7708 0.8878 3.4280 1.4594 1.0505 1.0753 0.9072 0.9964 2.5097 5.2751 1.4961 1.4790 1.9118 1.3752 1.7596 3.0562 7.9996 8.7281 5.6212 6.1241 6.2770 6.3864 6.3995 6.4598 6.5120 6.5835 0.9875 1.5126 6.1722 0.6409 4.6858 1.5110 0.0396 22.0119 0.8004 0.5689 67.7781 105.2618 2.7469 0.0253 2.0149 0.0268 0.0955 0.1864 0.7989 14.9872 19.8262 19.3889 0.2309 0.8714 1.9831 0.0278 0.7369 0.9091 0.8728 13.0256 23.7008 29.7576 0.6562 20.9955 42.2411 35.2996 37.4966 14.2730 8.5921 18.3009 74.0440 24.4494 -0.01 -0.20 0.27 0.09 -0.18 0.31 -0.11 -0.25 0.27 0.00 -0.25 0.34 0.02 0.04 -0.03 -0.01 -0.10 0.13 0.07 -0.04 0.03 -0.10 -0.05 0.08 0.06 0.06 -0.11 0.14 -0.07 0.06 -0.11 0.04 -0.06 -0.17 -0.10 0.15 -0.02 0.10 -0.16 0.13 0.10 -0.19 -0.17 0.08 -0.09 -0.03 0.18 -0.27 0.02 0.23 0.24 0.10 0.27 0.27 0.05 0.26 0.27 -0.09 0.25 0.28 -0.05 -0.04 -0.03 0.03 0.11 0.11 -0.05 0.05 0.03 0.13 0.06 0.06 -0.04 -0.06 -0.09 -0.13 0.08 0.07 0.14 -0.05 -0.06 0.20 0.11 0.12 0.06 -0.11 -0.14 -0.11 -0.11 -0.15 0.22 -0.09 -0.10 0.06 -0.20 -0.24 -0.22 0.15 0.06 -0.20 0.17 0.07 -0.19 0.17 0.07 -0.28 0.17 0.07 0.25 -0.03 -0.01 -0.22 0.07 0.03 -0.28 0.03 0.01 -0.15 0.04 0.01 -0.27 -0.04 -0.02 -0.33 0.06 0.02 -0.15 -0.03 -0.02 -0.11 0.07 0.03 -0.21 -0.07 -0.03 -0.32 -0.07 -0.03 -0.09 -0.06 -0.03 -0.20 -0.13 -0.06 -0.00 0.01 -0.01 -0.04 0.60 0.02 0.03 -0.23 -0.51 0.00 -0.28 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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) 0 1-A -284.9827513 5.546E-9 6.307E-6 0.1277175 0.1365517 -42.3543325,24.6116805,17.7426519,1.644896,-0.731822,0.1324177 C01 [X(C7H8Br1)] 7.7880051 -0.2226681 0.1296182 -0.0835974 -0.0165148 0.0002311 -0.0331311 0.1494092 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