Gaussian 16 GINC-GALAXY133 SI091KUNI B6Cl5_Ar (1-) ES64L-G16RevC.01 13-Apr-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 67 67 762 (5D, 7F) def2QZVPP 7 7 C4V[C4(ClBBAr),2SGV(B2Cl2)] C4V[C4(ClBBAr),2SGV(B2Cl2)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 282.079 -1 1 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B6Cl5_Ar_b3lyp_def2qzvpp/Gau-24515.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B6Cl5_Ar_b3lyp_def2qzvpp/" NPROC=24 MEM=90GB CHK=/nfs/user/si091kuni/g16/chk/B6Cl5_Ar_b3lyp_def2qzvpp.chk # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=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=45,7=202,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B6Cl5_Ar (1-) Add virtual bond connecting atoms Ar7 and B2 Dist= 3.96D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 2 3 5 6 11 4 5 6 7 4 5 6 10 5 6 8 12 9 1.6498 1.7005 1.7446 1.7446 1.87 1.6498 1.6498 1.6498 2.0949 1.7005 1.7005 1.7005 1.87 1.7446 1.7446 1.87 1.87 1.87 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 11 11 6 11 11 4 7 7 6 7 7 4 10 10 6 10 10 3 8 8 6 8 8 4 12 3 12 12 12 4 9 3 9 9 9 85.1006 137.1292 137.7702 90.0 134.986 134.986 96.79 131.605 131.605 96.79 131.605 131.605 93.0089 133.4955 133.4955 93.0089 133.4955 133.4955 85.1006 137.1292 137.7702 90.0 134.986 134.986 90.0 134.986 85.1006 137.1292 137.7702 134.986 90.0 134.986 85.1006 137.1292 137.7702 134.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 3 11 11 2 2 11 11 6 6 11 11 5 5 11 11 1 1 7 7 6 6 7 7 5 5 7 7 1 1 10 10 6 6 10 10 5 5 10 10 6 6 8 8 5 5 8 8 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 4 7 4 7 4 10 4 10 4 12 4 12 4 9 4 9 3 8 3 8 3 12 3 12 3 9 3 9 2 8 2 8 2 12 2 12 2 9 2 9 1 12 1 12 1 9 1 9 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -178.2102 178.2102 0.0 0.0 178.2102 -178.2102 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.2102 -178.2102 0.0 0.0 -178.2102 178.2102 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 354 138 228 228 A1 A2 B1 B2 274 118 185 185 A1 A2 B1 B2 1278 948 1144.6002138868 6 4.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00281 0.00462 0.00762 0.00762 0.00904 0.01179 0.01179 0.01230 0.01616 0.02008 0.02008 0.02423 0.02756 0.02756 0.03456 0.09618 0.09698 0.09698 0.10351 0.10411 0.10516 0.11998 0.13188 0.13188 0.14954 0.14954 0.16489 0.19613 0.20568 -2.65129302e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.13051 3.22787 3.31117 3.31117 3.38938 3.13051 3.13051 3.13051 3.97686 3.22787 3.22787 3.22787 3.40051 3.31117 3.31117 3.38938 3.38938 3.38938 1.48513 2.39532 2.40273 1.57080 2.35599 2.35599 1.68983 2.29668 2.29668 1.68983 2.29668 2.29668 1.62310 2.33004 2.33004 1.62310 2.33004 2.33004 1.48513 2.39532 2.40273 1.57080 2.35599 2.35599 1.57080 2.35599 1.48513 2.39532 2.40273 2.35599 1.57080 2.35599 1.48513 2.39532 2.40273 2.35599 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.11276 3.11276 0.00000 0.00000 3.11276 -3.11276 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11276 -3.11276 -0.00000 0.00000 -3.11276 3.11276 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 3.13050 3.22786 3.31116 3.31116 3.38938 3.13050 3.13050 3.13050 3.97683 3.22786 3.22786 3.22786 3.40054 3.31116 3.31116 3.38938 3.38938 3.38938 1.48513 2.39532 2.40274 1.57080 2.35599 2.35599 1.68982 2.29668 2.29668 1.68982 2.29668 2.29668 1.62310 2.33004 2.33004 1.62310 2.33004 2.33004 1.48513 2.39532 2.40274 1.57080 2.35599 2.35599 1.57080 2.35599 1.48513 2.39532 2.40274 2.35599 1.57080 2.35599 1.48513 2.39532 2.40274 2.35599 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.11276 3.11276 0.00000 0.00000 3.11276 -3.11276 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11276 -3.11276 0.00000 0.00000 -3.11276 3.11276 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000034 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.819834e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 2 3 5 6 11 4 5 6 7 4 5 6 10 5 6 8 12 9 1.6566 1.7081 1.7522 1.7522 1.7936 1.6566 1.6566 1.6566 2.1045 1.7081 1.7081 1.7081 1.7995 1.7522 1.7522 1.7936 1.7936 1.7936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 11 11 6 11 11 4 7 7 6 7 7 4 10 10 6 10 10 3 8 8 6 8 8 4 12 3 12 12 12 4 9 3 9 9 9 85.0918 137.2417 137.6666 90.0 134.9881 134.9881 96.8199 131.5901 131.5901 96.8199 131.5901 131.5901 92.9966 133.5017 133.5017 92.9966 133.5017 133.5017 85.0918 137.2417 137.6666 90.0 134.9881 134.9881 90.0 134.9881 85.0918 137.2417 137.6666 134.9881 90.0 134.9881 85.0918 137.2417 137.6666 134.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 11 11 2 2 11 11 6 6 11 11 5 5 11 11 1 1 7 7 6 6 7 7 5 5 7 7 1 1 10 10 6 6 10 10 5 5 10 10 6 6 8 8 5 5 8 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 4 7 4 7 4 10 4 10 4 12 4 12 4 9 4 9 3 8 3 8 3 12 3 12 3 9 3 9 2 8 2 8 2 12 2 12 2 9 2 9 1 12 1 12 1 9 1 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -178.348 178.348 0.0 0.0 178.348 -178.348 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.348 -178.348 0.0 0.0 -178.348 178.348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; 0.000000 1.649785 0.000000 1.700527 2.265913 0.000000 2.467220 1.649785 1.700527 0.000000 1.744588 1.649785 1.700527 1.744588 0.000000 1.744588 1.649785 1.700527 1.744588 2.467220 0.000000 3.420533 2.094894 4.360807 3.420533 3.420533 3.420533 0.000000 4.336960 3.277310 3.331361 1.870000 3.339620 3.339620 4.421080 0.000000 3.339620 3.277310 3.331361 3.339620 4.336960 1.870000 4.421080 4.388522 0.000000 3.281197 4.135913 1.870000 3.281197 3.281197 3.281197 6.230807 4.373433 4.373433 0.000000 1.870000 3.277310 3.331361 4.336960 3.339620 3.339620 4.421080 6.206307 4.388522 4.373433 0.000000 3.339620 3.277310 3.331361 3.339620 1.870000 4.336960 4.421080 4.388522 6.206307 4.373433 4.388522 0.000000 ArB6Cl5(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; 0.3574224 0.3454177 0.3454177 -115.08290 -101.38292 -101.38292 -101.38292 -101.38292 -101.37206 -11.12864 -9.31415 -9.31415 -9.31415 -9.31415 -9.30333 -8.68123 -8.67811 -8.67811 -7.07437 -7.07437 -7.07437 -7.07437 -7.06863 -7.06863 -7.06863 -7.06863 -7.06855 -7.06855 -7.06855 -7.06855 -7.06369 -7.05769 -7.05769 -6.66035 -6.63986 -6.63956 -6.63956 -6.63924 -6.63042 -0.95984 -0.69067 -0.67979 -0.67979 -0.67724 -0.66928 -0.63723 -0.45819 -0.40918 -0.40918 -0.37230 -0.37230 -0.34283 -0.29774 -0.28555 -0.24863 -0.24459 -0.24459 -0.22785 -0.22276 -0.22276 -0.19602 -0.19048 -0.19048 -0.18737 -0.18228 -0.17965 -0.17965 -0.11576 -0.11576 -0.10144 0.02801 0.11500 0.11981 0.14353 0.14353 0.15274 0.16241 0.17664 0.18011 0.18011 0.18263 0.20120 0.20120 0.20808 0.21060 0.22134 0.22134 0.23092 0.23460 0.24175 0.24175 0.24191 0.25817 0.25817 0.26662 0.26662 0.26662 0.27550 0.27681 0.28075 0.28395 0.28395 0.28992 0.31510 0.33735 0.33735 0.34376 0.36121 0.36121 0.36402 0.36509 0.37121 0.38170 0.38170 0.38990 0.39033 0.39033 0.39107 0.40025 0.40027 0.41616 0.41616 0.41977 0.41977 0.42176 0.43933 0.44446 0.44449 0.45367 0.46664 0.48728 0.48728 0.49329 0.49852 0.49907 0.49907 0.52520 0.52520 0.53185 0.53814 0.54018 0.54018 0.54513 0.55225 0.55782 0.56252 0.56252 0.57572 0.58615 0.61519 0.61519 0.61993 0.64202 0.64202 0.64939 0.64939 0.65026 0.66446 0.66547 0.66986 0.67254 0.67254 0.67439 0.68975 0.69986 0.69986 0.71100 0.71595 0.71595 0.71698 0.76909 0.76909 0.77265 0.77265 0.77347 0.77452 0.77600 0.78353 0.80753 0.82695 0.82785 0.82785 0.85596 0.86622 0.87522 0.87537 0.88027 0.88027 0.89569 0.90695 0.90695 0.91332 0.93830 0.95006 0.96376 0.97117 1.01173 1.01173 1.01827 1.04869 1.04869 1.05181 1.06786 1.06786 1.08169 1.09435 1.10322 1.10322 1.10421 1.12553 1.13740 1.13740 1.20933 1.20933 1.20965 1.22135 1.22456 1.23062 1.23620 1.24138 1.24138 1.25405 1.25478 1.26996 1.27144 1.28932 1.28932 1.30151 1.30337 1.31026 1.31026 1.31743 1.31743 1.33724 1.34456 1.34456 1.35932 1.36416 1.37622 1.37622 1.38053 1.38053 1.38302 1.38326 1.38655 1.38893 1.39118 1.39121 1.39121 1.40372 1.41679 1.42586 1.43632 1.43632 1.45947 1.45947 1.47238 1.47238 1.48121 1.48316 1.49202 1.50031 1.50031 1.51239 1.51569 1.51711 1.52614 1.52614 1.52677 1.52813 1.52928 1.52928 1.54703 1.54862 1.54862 1.55140 1.55788 1.57637 1.57798 1.57798 1.58370 1.58787 1.58787 1.61789 1.63670 1.64098 1.64098 1.65388 1.65388 1.67225 1.67334 1.68533 1.69380 1.69380 1.70351 1.71072 1.71852 1.73950 1.73950 1.75332 1.75493 1.75844 1.75880 1.75880 1.77455 1.77455 1.78110 1.78227 1.78299 1.78987 1.78987 1.79505 1.88199 1.89312 1.89312 1.93510 1.94559 1.94559 1.95237 1.95237 1.95671 1.96241 1.96368 1.96943 1.97936 1.97936 1.98869 2.01810 2.04777 2.06462 2.06462 2.07412 2.08651 2.08651 2.08680 2.09485 2.10464 2.11598 2.11598 2.12000 2.17139 2.17139 2.19408 2.19926 2.22140 2.23396 2.23396 2.25568 2.25568 2.26322 2.26839 2.26839 2.27334 2.27542 2.29151 2.29564 2.29564 2.30030 2.34907 2.38366 2.38608 2.42663 2.44186 2.44186 2.52148 2.52148 2.56673 2.61768 2.66179 2.66229 2.66783 2.66783 2.66862 2.71668 2.73718 2.73718 2.73806 2.75192 2.79384 2.79384 2.88030 2.88030 2.88744 2.88958 2.92034 2.92034 3.02250 3.05351 3.06804 3.07072 3.12118 3.12118 3.15601 3.16709 3.16709 3.18965 3.31159 3.31844 3.32847 3.34489 3.35744 3.35814 3.35941 3.35941 3.38688 3.38688 3.39164 3.39787 3.39787 3.42995 3.45337 3.46072 3.47095 3.47130 3.47130 3.47308 3.47594 3.49357 3.49357 3.50290 3.50704 3.51457 3.51457 3.54175 3.54175 3.55062 3.55479 3.56724 3.59274 3.59597 3.59597 3.60116 3.61288 3.61288 3.61782 3.61983 3.61983 3.62868 3.64928 3.65124 3.65124 3.66782 3.67819 3.67819 3.70142 3.70255 3.71210 3.71393 3.71393 3.71759 3.72447 3.72695 3.72765 3.72765 3.73143 3.73143 3.73218 3.73281 3.73281 3.73325 3.73452 3.74720 3.75421 3.76067 3.77473 3.77780 3.77780 3.78218 3.78415 3.79940 3.79964 3.80167 3.80167 3.80946 3.84190 3.84190 3.85544 3.87572 3.87680 3.87680 3.89082 3.89117 3.92086 3.92477 3.93060 3.94359 3.94359 3.95682 3.95682 3.95969 3.99818 3.99818 4.02038 4.03073 4.03215 4.04342 4.04342 4.06330 4.06330 4.06750 4.07401 4.08461 4.08461 4.08555 4.09032 4.09923 4.11065 4.11092 4.11389 4.11389 4.11920 4.11920 4.13699 4.13699 4.15196 4.15196 4.15351 4.17394 4.17394 4.17428 4.18494 4.19077 4.19077 4.19548 4.20513 4.21257 4.21421 4.22120 4.23399 4.23399 4.23407 4.23763 4.26223 4.26223 4.26829 4.28107 4.28107 4.32416 4.32766 4.33042 4.33042 4.33163 4.33418 4.33635 4.33688 4.34859 4.35445 4.35445 4.36608 4.38172 4.38414 4.41847 4.41847 4.44933 4.46470 4.46806 4.46806 4.50230 4.50230 4.52008 4.52083 4.52249 4.52249 4.53692 4.54272 4.54272 4.56539 4.61631 4.61956 4.61956 4.62132 4.62993 4.67242 4.67242 4.67374 4.67581 4.69761 4.70175 4.70175 4.71886 4.71886 4.71902 4.73285 4.80056 4.80056 4.80436 4.81687 4.81789 4.81789 4.82297 4.82766 4.82766 4.84896 4.84896 4.84946 4.86673 4.88222 4.88555 4.92152 4.92152 4.92990 4.93920 4.96479 4.97762 4.97762 5.02684 5.03637 5.04414 5.07734 5.11280 5.11367 5.11367 5.17211 5.19521 5.19521 5.21204 5.22906 5.22906 5.23954 5.29013 5.30180 5.30180 5.30360 5.31418 5.32138 5.32996 5.32996 5.41757 5.41757 5.54209 5.56100 5.56128 5.56128 5.57551 5.62308 5.63560 5.65532 5.65532 5.73030 5.73030 5.74603 5.79346 5.80334 5.82670 5.86915 5.86915 5.87669 5.89217 5.94299 5.97188 5.97188 6.01525 6.02103 6.03372 6.03372 6.14498 6.18790 6.20097 6.20097 6.21099 6.23577 6.37858 6.37858 6.54845 6.54845 6.59852 6.64049 6.64049 6.67407 6.71676 6.82851 6.88502 6.97515 6.97515 7.13868 7.18780 7.26699 7.26699 7.45874 7.71849 7.82615 8.86939 9.04734 9.04734 9.20774 9.27748 10.29376 10.79786 10.81089 10.81089 10.82109 10.83083 10.85228 10.85900 10.85900 10.86368 10.88572 11.03058 11.05629 11.05629 11.05840 11.06622 11.06622 11.06695 11.16309 11.16309 11.18737 11.40837 11.43722 11.43722 11.49225 11.49803 12.79752 12.85565 12.99942 12.99942 13.15345 19.81021 20.38498 20.38498 20.42232 20.64045 20.80243 29.07384 29.25907 29.25907 29.43969 29.50416 33.62903 41.85609 41.85701 41.85903 41.85903 41.86150 41.86150 41.86352 41.86727 41.87470 41.87470 41.95833 41.97369 41.97369 42.02069 42.02766 54.21039 54.21039 54.21667 98.55278 98.72436 98.72436 98.89738 98.95618 102.66450 103.24006 103.24006 103.27983 103.48260 103.65052 113.48401 525.84549 526.13004 526.13004 526.41720 526.52084 603.51715 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B Ar Cl Cl Cl Cl Cl 0.070239 0.087140 0.248115 0.070239 0.070239 0.070239 0.137042 -0.348888 -0.348888 -0.357703 -0.348888 -0.348888 -1.00000 -0.0000 0.0000 7.0439 7.0439 -137.6948 -137.6948 -112.9072 0.0000 0.0000 0.0000 -8.2625 -8.2625 16.5251 0.0000 0.0000 0.0000 0.0000 0.0000 102.7544 -0.0000 -0.0000 8.3778 0.0000 -0.0000 8.3778 0.0000 -1991.3921 -1991.3921 -1637.4076 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -611.5083 -585.3259 -585.3259 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; 0.000000 1.656594 0.000000 1.708116 2.275468 0.000000 2.477977 1.656594 1.708116 0.000000 1.752194 1.656594 1.708116 1.752194 0.000000 1.752194 1.656594 1.708116 1.752194 2.477977 0.000000 3.435314 2.104464 4.379932 3.435314 3.435314 3.435314 0.000000 4.271346 3.213155 3.265601 1.793585 3.275770 3.275770 4.384920 0.000000 3.275770 3.213155 3.265601 3.275770 4.271346 1.793585 4.384920 4.288180 0.000000 3.222966 4.074942 1.799474 3.222966 3.222966 3.222966 6.179406 4.273828 4.273828 0.000000 1.793585 3.213155 3.265601 4.271346 3.275770 3.275770 4.384920 6.064402 4.288180 4.273828 0.000000 3.275770 3.213155 3.265601 3.275770 1.793585 4.271346 4.384920 4.288180 6.064402 4.273828 4.288180 0.000000 ArB6Cl5(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; 0.3733455 0.3552695 0.3552695 = 4.99D-02 ExpMax= 1.67D+06 ExpMxC= 1.90D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1) (A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A2)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 18 vectors produced by pass 0 Test12= 2.22D-13 4.76D-09 XBig12= 1.38D-01 1.58D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.22D-13 4.76D-09 XBig12= 3.36D-02 4.71D-02. 18 vectors produced by pass 2 Test12= 2.22D-13 4.76D-09 XBig12= 4.60D-03 1.17D-02. 18 vectors produced by pass 3 Test12= 2.22D-13 4.76D-09 XBig12= 2.83D-04 2.59D-03. 18 vectors produced by pass 4 Test12= 2.22D-13 4.76D-09 XBig12= 2.42D-05 9.96D-04. 18 vectors produced by pass 5 Test12= 2.22D-13 4.76D-09 XBig12= 5.83D-07 1.34D-04. 18 vectors produced by pass 6 Test12= 2.22D-13 4.76D-09 XBig12= 6.02D-09 9.55D-06. 18 vectors produced by pass 7 Test12= 2.22D-13 4.76D-09 XBig12= 4.48D-11 8.07D-07. 11 vectors produced by pass 8 Test12= 2.22D-13 4.76D-09 XBig12= 3.19D-13 8.48D-08. 2 vectors produced by pass 9 Test12= 2.22D-13 4.76D-09 XBig12= 3.02D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 157 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 5 5 5 5 5 5 18 17 17 17 17 17 -0.000000000 0.024644809 0.000792595 -0.000000000 0.000000000 -0.008131844 0.000000000 -0.000000000 0.026047005 0.000000000 -0.024644809 0.000792595 -0.024644809 0.000000000 0.000792595 0.024644809 0.000000000 0.000792595 -0.000000000 0.000000000 0.000738244 0.000000000 0.024476416 0.000120226 -0.024476416 0.000000000 0.000120226 0.000000000 -0.000000000 -0.022304690 0.000000000 -0.024476416 0.000120226 0.024476416 -0.000000000 0.000120226 0.026047005 0.012986141 5 -2978.23616131 PT98740.500S 2020-04-13T20:46:20.000 1-A1. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B Ar Cl Cl Cl Cl Cl 0.070239 0.087140 0.248115 0.070239 0.070239 0.070239 0.137042 -0.348888 -0.348888 -0.357703 -0.348888 -0.348888 -1.00000 -115.07611 -101.37913 -101.37913 -101.37913 -101.37913 -101.36879 -11.12190 -9.31144 -9.31144 -9.31144 -9.31144 -9.30105 -8.67440 -8.67142 -8.67142 -7.07135 -7.07135 -7.07135 -7.07135 -7.06594 -7.06594 -7.06594 -7.06594 -7.06588 -7.06588 -7.06588 -7.06588 -7.06112 -7.05544 -7.05544 -6.64872 -6.62504 -6.62475 -6.62475 -6.62445 -6.61648 -0.95316 -0.69501 -0.68564 -0.68564 -0.68262 -0.67444 -0.62282 -0.45004 -0.40271 -0.40271 -0.36577 -0.36577 -0.33790 -0.30173 -0.29148 -0.25070 -0.24539 -0.24539 -0.23167 -0.22547 -0.22547 -0.19772 -0.19080 -0.19080 -0.18778 -0.17850 -0.17828 -0.17828 -0.10201 -0.10201 -0.08639 0.03893 0.11904 0.13036 0.14569 0.14569 0.16154 0.16822 0.18440 0.18652 0.18652 0.19342 0.20648 0.20648 0.21475 0.22365 0.22512 0.22512 0.23101 0.23779 0.24156 0.24156 0.24665 0.25979 0.25979 0.27151 0.27182 0.27221 0.27221 0.27730 0.28432 0.29361 0.29361 0.30195 0.31668 0.34158 0.34158 0.34740 0.36605 0.36605 0.36739 0.37036 0.37938 0.38852 0.38852 0.39008 0.39783 0.39783 0.39829 0.40112 0.40577 0.42154 0.42154 0.42425 0.42425 0.42439 0.44166 0.44632 0.44759 0.45795 0.47005 0.48981 0.48981 0.49854 0.50104 0.50104 0.50161 0.52693 0.52693 0.53516 0.54839 0.54839 0.54950 0.55393 0.55513 0.56601 0.56629 0.56629 0.58016 0.59002 0.62237 0.62237 0.62758 0.64127 0.64127 0.65182 0.65870 0.65870 0.66686 0.67445 0.68106 0.68283 0.68283 0.68802 0.70058 0.70675 0.70675 0.72004 0.72402 0.72402 0.73120 0.77689 0.77689 0.78167 0.78353 0.78353 0.78362 0.79057 0.79683 0.82654 0.83272 0.84980 0.84980 0.86117 0.87934 0.88348 0.88963 0.88963 0.89353 0.90106 0.91038 0.91038 0.91992 0.95704 0.97898 0.97996 0.98593 1.01714 1.01714 1.02492 1.05107 1.05107 1.05693 1.07390 1.07390 1.10017 1.10701 1.11356 1.11356 1.11897 1.13770 1.15503 1.15503 1.20573 1.21943 1.22335 1.22335 1.22426 1.23106 1.23311 1.23311 1.23328 1.24672 1.26915 1.27063 1.27133 1.29165 1.29165 1.30372 1.31585 1.31585 1.32078 1.32999 1.32999 1.34373 1.35114 1.35114 1.37339 1.38044 1.38236 1.38236 1.38613 1.38964 1.38964 1.39391 1.39544 1.39994 1.40135 1.40135 1.40279 1.41022 1.42869 1.44115 1.44314 1.44314 1.47837 1.47837 1.48483 1.48483 1.49305 1.49599 1.49790 1.51501 1.51501 1.52507 1.52629 1.53484 1.54050 1.54156 1.54156 1.54210 1.54517 1.54517 1.55766 1.56453 1.56467 1.56467 1.57604 1.58497 1.59233 1.59233 1.60451 1.60451 1.60473 1.62906 1.65550 1.65550 1.66599 1.67257 1.67257 1.67793 1.68987 1.69506 1.70308 1.70308 1.72123 1.72603 1.73648 1.75685 1.75685 1.77370 1.77370 1.77471 1.78054 1.78940 1.78940 1.78965 1.80167 1.80281 1.80594 1.80594 1.80635 1.81943 1.91579 1.91862 1.91862 1.96007 1.96653 1.97089 1.97089 1.97621 1.98633 1.98633 1.99085 1.99358 2.00932 2.01049 2.01049 2.03602 2.06991 2.06991 2.09564 2.11585 2.12464 2.12464 2.12965 2.13045 2.15180 2.15180 2.16603 2.17083 2.18503 2.18503 2.22044 2.22543 2.23326 2.24822 2.24822 2.29339 2.29339 2.30633 2.30809 2.32153 2.32320 2.32320 2.32954 2.32954 2.33282 2.35371 2.38177 2.40352 2.40741 2.48856 2.49510 2.49510 2.53768 2.53768 2.56900 2.62622 2.67162 2.68159 2.69269 2.72107 2.73226 2.73226 2.74088 2.74088 2.77305 2.78071 2.81186 2.81186 2.91132 2.91132 2.93889 2.93947 2.96818 2.96818 3.06239 3.09412 3.09915 3.10317 3.17214 3.17214 3.19122 3.19472 3.19472 3.20056 3.30600 3.30662 3.31679 3.33864 3.34231 3.34231 3.36397 3.36397 3.39319 3.39319 3.39820 3.40269 3.40910 3.43892 3.46480 3.46837 3.47846 3.48250 3.48250 3.49846 3.49846 3.49995 3.50176 3.50846 3.51178 3.51304 3.51304 3.51850 3.54545 3.55733 3.55733 3.56794 3.58316 3.58801 3.59493 3.59493 3.60372 3.60372 3.61418 3.62472 3.62472 3.64382 3.66757 3.66757 3.67374 3.68428 3.68428 3.69842 3.70334 3.71177 3.72431 3.72600 3.72762 3.72762 3.72941 3.73027 3.73027 3.73319 3.73515 3.73725 3.73725 3.74654 3.75610 3.76212 3.76694 3.76694 3.77762 3.77809 3.80534 3.80534 3.80571 3.80663 3.81928 3.81928 3.82145 3.82358 3.83111 3.84437 3.87916 3.87916 3.88130 3.88747 3.88934 3.90722 3.90900 3.91783 3.91783 3.92886 3.93870 3.94349 3.94349 3.96331 3.97148 3.97148 4.00742 4.00742 4.04569 4.05143 4.05835 4.06181 4.06181 4.07249 4.07249 4.07762 4.10513 4.10513 4.10519 4.10661 4.11433 4.11664 4.13199 4.13365 4.13365 4.14310 4.14646 4.14646 4.16804 4.16804 4.18378 4.18989 4.18989 4.19425 4.20003 4.20098 4.20098 4.21549 4.21549 4.22685 4.22953 4.24323 4.24619 4.24797 4.27651 4.27651 4.27798 4.29341 4.29913 4.29913 4.31124 4.33302 4.33302 4.34215 4.34230 4.34469 4.36220 4.36220 4.36689 4.38010 4.38010 4.38021 4.38287 4.40373 4.41649 4.42075 4.42898 4.45354 4.45354 4.49395 4.49672 4.50931 4.50931 4.54108 4.54562 4.54562 4.56488 4.56663 4.57300 4.57300 4.60191 4.60191 4.62987 4.66514 4.66723 4.67333 4.68477 4.68477 4.71039 4.71039 4.72845 4.74346 4.74346 4.74362 4.74722 4.76052 4.77269 4.77269 4.77930 4.81785 4.81785 4.84908 4.86157 4.86913 4.86913 4.87530 4.88547 4.89477 4.89477 4.91485 4.91485 4.92908 4.94605 4.95284 4.99078 4.99078 4.99438 5.01853 5.01953 5.05560 5.05560 5.06290 5.06386 5.07006 5.10552 5.14267 5.14267 5.14722 5.21113 5.21113 5.22179 5.27228 5.27382 5.30888 5.30888 5.33003 5.34068 5.34571 5.34585 5.34585 5.36391 5.36655 5.36655 5.45435 5.45435 5.60631 5.60739 5.62477 5.64863 5.64863 5.68278 5.68445 5.68445 5.69498 5.76140 5.76140 5.80500 5.81063 5.83209 5.91364 5.91364 5.94995 5.97268 6.03341 6.04478 6.04554 6.04554 6.13320 6.15119 6.15119 6.16443 6.21823 6.25697 6.27786 6.28086 6.28682 6.28682 6.43479 6.43479 6.65211 6.65211 6.69115 6.74862 6.81688 6.81688 6.84139 6.84156 7.00542 7.05989 7.05989 7.26717 7.26717 7.35484 7.37035 7.46186 7.76641 7.82750 8.89771 9.07356 9.07356 9.22233 9.28299 10.29121 10.81078 10.82336 10.82336 10.83602 10.84384 10.86934 10.87405 10.87405 10.88017 10.90315 11.07151 11.10091 11.10091 11.10973 11.12189 11.12189 11.12406 11.22832 11.22832 11.26363 11.47175 11.49763 11.49763 11.52718 11.53579 12.80303 12.86082 13.00424 13.00424 13.15207 19.85742 20.42761 20.42761 20.43999 20.71001 20.83807 29.11130 29.29729 29.29729 29.45539 29.51217 33.62594 41.86296 41.86523 41.86732 41.86732 41.87097 41.87097 41.87496 41.87927 41.88504 41.88504 41.99414 42.01236 42.01236 42.06707 42.08229 54.21711 54.21711 54.22359 98.59179 98.76434 98.76434 98.91701 98.97083 102.71151 103.28351 103.28351 103.29519 103.55368 103.68541 113.48204 525.90715 526.19358 526.19358 526.44560 526.53944 603.50932 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B Ar Cl Cl Cl Cl Cl 0.038799 0.117278 0.267391 0.038799 0.038799 0.038799 0.127236 -0.330656 -0.330656 -0.344474 -0.330656 -0.330656 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 263.108 -0.000 263.108 0.000 0.000 263.049 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 6.7733 6.7733 -135.6716 -135.6716 -112.4235 -0.0000 -0.0000 -0.0000 -7.7494 -7.7494 15.4987 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 97.7569 0.0000 0.0000 8.5926 0.0000 0.0000 8.5926 0.0000 -1897.2437 -1897.2437 -1611.4146 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -585.1387 -567.4814 -567.4814 0.0000 -0.0000 -0.0000 (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B1)|(B2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(B1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(A2)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(A1)|(B1)|(A2)|(A2)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(A2)|(B1)|(B2)|(B2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1) (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B1)|(A1)|(B1)|(A2)|(E)|(E)|(B2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1) (A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1) (A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1) 0 1-A1 -2978.2361613 4.228E-9 1.814E-6 -5.7614605,-5.7614605,11.5229211,0.,0.,0. C04V [C4(Cl1B1B1Ar1),2SGV(B2Cl2)] 0. 0. -2.6648071 -0.000000000 -0.000001828 0.000000084 0.000000000 0.000000000 0.000002685 -0.000000000 0.000000000 -0.000007933 -0.000000000 0.000001828 0.000000084 0.000001828 -0.000000000 0.000000084 -0.000001828 0.000000000 0.000000084 -0.000000000 0.000000000 0.000000541 0.000000000 0.000001834 -0.000000057 -0.000001834 -0.000000000 -0.000000057 0.000000000 -0.000000000 0.000004601 0.000000000 -0.000001834 -0.000000057 0.000001834 0.000000000 -0.000000057 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; Gaussian 16 GINC-GALAXY133 SI091KUNI B6Cl5_Ar (1-) ES64L-G16RevC.01 7 C4V[C4(ClBBAr),2SGV(B2Cl2)] RB3LYP def2QZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; B6Cl5_Ar (1-) Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 2 3 5 6 11 4 5 6 7 4 5 6 10 5 6 8 12 9 1.6566 1.7081 1.7522 1.7522 1.7936 1.6566 1.6566 1.6566 2.1045 1.7081 1.7081 1.7081 1.7995 1.7522 1.7522 1.7936 1.7936 1.7936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 11 11 6 11 11 4 7 7 6 7 7 4 10 10 6 10 10 3 8 8 6 8 8 4 12 3 12 12 12 4 9 3 9 9 9 85.0918 137.2417 137.6666 90.0 134.9881 134.9881 96.8199 131.5901 131.5901 96.8199 131.5901 131.5901 92.9966 133.5017 133.5017 92.9966 133.5017 133.5017 85.0918 137.2417 137.6666 90.0 134.9881 134.9881 90.0 134.9881 85.0918 137.2417 137.6666 134.9881 90.0 134.9881 85.0918 137.2417 137.6666 134.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 3 11 11 2 2 11 11 6 6 11 11 5 5 11 11 1 1 7 7 6 6 7 7 5 5 7 7 1 1 10 10 6 6 10 10 5 5 10 10 6 6 8 8 5 5 8 8 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 4 7 4 7 4 10 4 10 4 12 4 12 4 9 4 9 3 8 3 8 3 12 3 12 3 9 3 9 2 8 2 8 2 12 2 12 2 9 2 9 1 12 1 12 1 9 1 9 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -178.348 178.348 0.0 0.0 178.348 -178.348 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.348 -178.348 0.0 0.0 -178.348 178.348 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00262 0.00262 0.00468 0.00796 0.00796 0.00981 0.01251 0.01251 0.01340 0.01598 0.02116 0.02116 0.02551 0.02707 0.02707 0.03403 0.09534 0.09751 0.09751 0.10215 0.10260 0.12077 0.12150 0.13945 0.13945 0.19816 0.19816 0.20021 0.20774 0.21155 Angle between quadratic step and forces= 29.76 degrees. 1 2 0.00000531 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.13051 3.22787 3.31117 3.31117 3.38938 3.13051 3.13051 3.13051 3.97686 3.22787 3.22787 3.22787 3.40051 3.31117 3.31117 3.38938 3.38938 3.38938 1.48513 2.39532 2.40273 1.57080 2.35599 2.35599 1.68983 2.29668 2.29668 1.68983 2.29668 2.29668 1.62310 2.33004 2.33004 1.62310 2.33004 2.33004 1.48513 2.39532 2.40273 1.57080 2.35599 2.35599 1.57080 2.35599 1.48513 2.39532 2.40273 2.35599 1.57080 2.35599 1.48513 2.39532 2.40273 2.35599 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.11276 3.11276 0.00000 0.00000 3.11276 -3.11276 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11276 -3.11276 -0.00000 0.00000 -3.11276 3.11276 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 3.13050 3.22786 3.31116 3.31116 3.38938 3.13050 3.13050 3.13050 3.97684 3.22786 3.22786 3.22786 3.40054 3.31116 3.31116 3.38938 3.38938 3.38938 1.48513 2.39532 2.40274 1.57080 2.35599 2.35599 1.68982 2.29668 2.29668 1.68982 2.29668 2.29668 1.62310 2.33004 2.33004 1.62310 2.33004 2.33004 1.48513 2.39532 2.40274 1.57080 2.35599 2.35599 1.57080 2.35599 1.48513 2.39532 2.40274 2.35599 1.57080 2.35599 1.48513 2.39532 2.40274 2.35599 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.11276 3.11276 0.00000 0.00000 3.11276 -3.11276 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11276 -3.11276 -0.00000 0.00000 -3.11276 3.11276 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000029 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.829170e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 2 3 5 6 11 4 5 6 7 4 5 6 10 5 6 8 12 9 1.6566 1.7081 1.7522 1.7522 1.7936 1.6566 1.6566 1.6566 2.1045 1.7081 1.7081 1.7081 1.7995 1.7522 1.7522 1.7936 1.7936 1.7936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 6 1 1 4 5 5 6 1 1 4 5 5 6 2 2 3 5 5 6 1 1 2 2 3 4 1 1 2 2 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 11 11 6 11 11 4 7 7 6 7 7 4 10 10 6 10 10 3 8 8 6 8 8 4 12 3 12 12 12 4 9 3 9 9 9 85.0918 137.2417 137.6666 90.0 134.9881 134.9881 96.8199 131.5901 131.5901 96.8199 131.5901 131.5901 92.9966 133.5017 133.5017 92.9966 133.5017 133.5017 85.0918 137.2417 137.6666 90.0 134.9881 134.9881 90.0 134.9881 85.0918 137.2417 137.6666 134.9881 90.0 134.9881 85.0918 137.2417 137.6666 134.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 11 11 2 2 11 11 6 6 11 11 5 5 11 11 1 1 7 7 6 6 7 7 5 5 7 7 1 1 10 10 6 6 10 10 5 5 10 10 6 6 8 8 5 5 8 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 4 7 4 7 4 10 4 10 4 12 4 12 4 9 4 9 3 8 3 8 3 12 3 12 3 9 3 9 2 8 2 8 2 12 2 12 2 9 2 9 1 12 1 12 1 9 1 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -178.348 178.348 0.0 0.0 178.348 -178.348 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.348 -178.348 0.0 0.0 -178.348 178.348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2QZVPP (5D, 7F) 354 138 228 228 A1 A2 B1 B2 274 118 185 185 A1 A2 B1 B2 762 1278 948 67 67 1163.9523035020 12 12 6 4.00e+00 60 F 0.000000 1.656594 0.000000 1.708116 2.275468 0.000000 2.477977 1.656594 1.708116 0.000000 1.752194 1.656594 1.708116 1.752194 0.000000 1.752194 1.656594 1.708116 1.752194 2.477977 0.000000 3.435314 2.104464 4.379932 3.435314 3.435314 3.435314 0.000000 4.271346 3.213155 3.265601 1.793585 3.275770 3.275770 4.384920 0.000000 3.275770 3.213155 3.265601 3.275770 4.271346 1.793585 4.384920 4.288180 0.000000 3.222966 4.074942 1.799474 3.222966 3.222966 3.222966 6.179406 4.273828 4.273828 0.000000 1.793585 3.213155 3.265601 4.271346 3.275770 3.275770 4.384920 6.064402 4.288180 4.273828 0.000000 3.275770 3.213155 3.265601 3.275770 1.793585 4.271346 4.384920 4.288180 6.064402 4.273828 4.288180 0.000000 ArB6Cl5(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;; 0.3733455 0.3552695 0.3552695 (A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1) (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B1)|(A1)|(B1)|(A2)|(E)|(E)|(B2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1) 1 -2978.23616131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.22D-13 4.76D-09 XBig12= 1.63D+02 5.45D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.22D-13 4.76D-09 XBig12= 4.39D+01 1.77D+00. 21 vectors produced by pass 2 Test12= 2.22D-13 4.76D-09 XBig12= 2.31D+00 2.37D-01. 21 vectors produced by pass 3 Test12= 2.22D-13 4.76D-09 XBig12= 2.17D-01 7.61D-02. 21 vectors produced by pass 4 Test12= 2.22D-13 4.76D-09 XBig12= 3.82D-03 1.19D-02. 21 vectors produced by pass 5 Test12= 2.22D-13 4.76D-09 XBig12= 6.90D-05 2.34D-03. 21 vectors produced by pass 6 Test12= 2.22D-13 4.76D-09 XBig12= 5.77D-07 1.42D-04. 17 vectors produced by pass 7 Test12= 2.22D-13 4.76D-09 XBig12= 3.70D-09 9.71D-06. 10 vectors produced by pass 8 Test12= 2.22D-13 4.76D-09 XBig12= 2.13D-11 7.96D-07. 3 vectors produced by pass 9 Test12= 2.22D-13 4.76D-09 XBig12= 1.25D-13 3.93D-08. 1 vectors produced by pass 10 Test12= 2.22D-13 4.76D-09 XBig12= 7.74D-16 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 178 with 21 vectors. Isotropic polarizability for W= 0.000000 162.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.49510 2.53768 2.53768 2.56900 2.62622 2.67162 2.68159 2.69269 2.72107 2.73226 2.73226 2.74088 2.74088 2.77305 2.78071 2.81186 2.81186 2.91132 2.91132 2.93889 2.93947 2.96818 2.96818 3.06239 3.09412 3.09916 3.10317 3.17214 3.17214 3.19122 3.19472 3.19472 3.20056 3.30600 3.30662 3.31679 3.33864 3.34231 3.34231 3.36397 3.36397 3.39319 3.39319 3.39820 3.40269 3.40910 3.43892 3.46480 3.46837 3.47846 3.48250 3.48250 3.49846 3.49846 3.49995 3.50176 3.50846 3.51178 3.51304 3.51304 3.51851 3.54545 3.55733 3.55733 3.56794 3.58316 3.58801 3.59493 3.59493 3.60372 3.60372 3.61418 3.62472 3.62472 3.64382 3.66757 3.66757 3.67375 3.68428 3.68428 3.69842 3.70334 3.71177 3.72431 3.72600 3.72762 3.72762 3.72941 3.73028 3.73028 3.73319 3.73515 3.73725 3.73725 3.74654 3.75610 3.76212 3.76694 3.76694 3.77762 3.77809 3.80534 3.80534 3.80571 3.80663 3.81928 3.81928 3.82145 3.82358 3.83111 3.84437 3.87916 3.87916 3.88130 3.88747 3.88934 3.90722 3.90900 3.91783 3.91783 3.92886 3.93870 3.94349 3.94349 3.96331 3.97148 3.97148 4.00742 4.00742 4.04569 4.05143 4.05835 4.06181 4.06181 4.07249 4.07249 4.07762 4.10513 4.10513 4.10519 4.10661 4.11433 4.11664 4.13199 4.13365 4.13365 4.14310 4.14646 4.14646 4.16804 4.16804 4.18378 4.18989 4.18989 4.19425 4.20003 4.20098 4.20098 4.21549 4.21549 4.22685 4.22953 4.24323 4.24619 4.24797 4.27651 4.27651 4.27798 4.29341 4.29913 4.29913 4.31124 4.33302 4.33302 4.34215 4.34230 4.34469 4.36220 4.36220 4.36689 4.38010 4.38010 4.38021 4.38287 4.40373 4.41649 4.42075 4.42898 4.45354 4.45354 4.49395 4.49672 4.50931 4.50931 4.54108 4.54562 4.54562 4.56488 4.56663 4.57300 4.57300 4.60191 4.60191 4.62987 4.66514 4.66723 4.67333 4.68477 4.68477 4.71039 4.71039 4.72845 4.74346 4.74346 4.74362 4.74722 4.76052 4.77269 4.77269 4.77930 4.81785 4.81785 4.84908 4.86157 4.86913 4.86913 4.87530 4.88547 4.89477 4.89477 4.91485 4.91485 4.92908 4.94605 4.95284 4.99078 4.99078 4.99438 5.01853 5.01953 5.05560 5.05560 5.06290 5.06386 5.07006 5.10552 5.14267 5.14267 5.14722 5.21113 5.21113 5.22179 5.27228 5.27382 5.30888 5.30888 5.33003 5.34068 5.34571 5.34585 5.34585 5.36391 5.36655 5.36655 5.45435 5.45435 5.60631 5.60739 5.62477 5.64863 5.64863 5.68278 5.68445 5.68445 5.69498 5.76140 5.76140 5.80500 5.81063 5.83209 5.91364 5.91364 5.94995 5.97268 6.03341 6.04478 6.04554 6.04554 6.13320 6.15119 6.15119 6.16443 6.21823 6.25697 6.27786 6.28086 6.28682 6.28682 6.43479 6.43479 6.65211 6.65211 6.69115 6.74862 6.81688 6.81688 6.84139 6.84156 7.00542 7.05989 7.05989 7.26717 7.26717 7.35484 7.37035 7.46186 7.76641 7.82750 8.89771 9.07356 9.07356 9.22233 9.28299 10.29121 10.81078 10.82336 10.82336 10.83602 10.84384 10.86934 10.87405 10.87405 10.88017 10.90315 11.07151 11.10091 11.10091 11.10973 11.12189 11.12189 11.12406 11.22832 11.22832 11.26363 11.47175 11.49763 11.49763 11.52718 11.53579 12.80303 12.86082 13.00424 13.00424 13.15207 19.85742 20.42761 20.42761 20.43999 20.71001 20.83807 29.11130 29.29729 29.29729 29.45540 29.51217 33.62594 41.86296 41.86523 41.86732 41.86732 41.87097 41.87097 41.87496 41.87927 41.88504 41.88504 41.99414 42.01236 42.01236 42.06707 42.08229 54.21711 54.21711 54.22359 98.59179 98.76434 98.76434 98.91701 98.97083 102.71151 103.28352 103.28352 103.29519 103.55368 103.68541 113.48204 525.90715 526.19358 526.19358 526.44560 526.53944 603.50932 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B Ar Cl Cl Cl Cl Cl 0.038800 0.117278 0.267391 0.038800 0.038800 0.038800 0.127236 -0.330657 -0.330657 -0.344474 -0.330657 -0.330657 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B Ar Cl Cl Cl Cl Cl 0.038800 0.117278 0.267391 0.038800 0.038800 0.038800 0.127236 -0.330657 -0.330657 -0.344474 -0.330657 -0.330657 -1.00000 164.056 0.000 164.056 0.000 -0.000 158.396 260.184 -0.000 260.184 0.000 0.000 260.901 -0.0059 -0.0057 -0.0031 2.6591 2.6591 2.9973 42.9743 42.9743 67.8496 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 E|E|B1|E|E|B2|A1|E|E|A1|A1|B2|E|E|A1|A2|E|E|B2|E|E|B1|E|E|A1|B2|A1|E|E|A1 42.9742 42.9742 67.8496 84.3085 84.3085 92.9814 97.6891 114.4303 114.4303 176.5827 325.2803 333.5706 420.0575 420.0575 434.9697 435.7027 455.5689 455.5689 522.3632 531.8638 531.8638 637.7682 726.0793 726.0793 839.3432 1062.8767 1100.0413 1163.3245 1163.3245 1222.1219 35.4963 35.4963 34.9256 34.2048 34.2048 34.5038 35.4711 25.4367 25.4367 21.9889 31.4430 32.2641 11.4478 11.4478 16.9048 11.3994 11.2577 11.2577 11.0716 14.7086 14.7086 11.0136 11.1060 11.1060 11.3426 11.2917 11.1648 11.1704 11.1704 11.2285 0.0386 0.0386 0.0947 0.1432 0.1432 0.1758 0.1994 0.1962 0.1962 0.4040 1.9602 2.1152 1.1901 1.1901 1.8844 1.2750 1.3766 1.3766 1.7799 2.4515 2.4515 2.6394 3.4497 3.4497 4.7081 7.5158 7.9601 8.9068 8.9068 9.8810 0.9457 0.9457 0.0000 0.5666 0.5666 0.0000 1.0760 0.0384 0.0384 9.7249 1.9864 0.0000 0.2976 0.2976 46.2368 0.0000 0.0397 0.0397 0.0000 42.9225 42.9225 0.0000 14.4617 14.4617 17.2113 0.0000 126.4946 213.1352 213.1352 7.7036 -0.07 0.00 0.00 -0.17 0.00 0.00 -0.00 0.00 0.00 -0.07 0.00 -0.00 -0.10 0.00 -0.04 -0.10 0.00 0.04 0.64 -0.01 0.00 -0.08 0.00 -0.01 -0.10 0.00 0.47 -0.21 0.00 0.00 -0.08 0.00 0.01 -0.10 0.00 -0.47 -0.00 -0.10 -0.04 -0.00 -0.17 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 0.04 -0.00 -0.07 -0.00 -0.00 -0.07 0.00 0.01 0.64 -0.00 -0.00 -0.10 0.47 -0.00 -0.08 0.01 -0.00 -0.21 -0.00 -0.00 -0.10 -0.47 -0.00 -0.08 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.50 0.00 -0.00 -0.00 0.50 0.00 0.00 0.00 -0.00 -0.50 0.00 0.00 -0.00 -0.50 -0.00 -0.00 -0.06 -0.05 -0.00 -0.03 0.00 0.00 0.02 0.00 -0.00 -0.06 0.05 -0.00 -0.14 -0.00 -0.00 -0.14 0.00 0.00 0.30 0.00 -0.00 -0.07 -0.17 -0.00 -0.39 -0.00 0.00 0.70 0.00 -0.00 -0.07 0.17 -0.00 -0.39 0.00 -0.14 0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 -0.00 -0.14 0.00 -0.00 -0.06 0.00 -0.05 -0.06 0.00 0.05 0.30 -0.00 -0.00 -0.39 0.00 0.00 -0.07 0.00 -0.17 0.70 -0.00 -0.00 -0.39 0.00 -0.00 -0.07 0.00 0.17 -0.00 -0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 -0.07 -0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 -0.00 0.00 0.50 -0.00 0.00 -0.50 -0.00 -0.02 0.10 0.00 0.00 0.11 0.00 0.00 0.18 -0.00 0.02 0.10 -0.02 0.00 0.10 0.02 0.00 0.10 -0.00 -0.00 0.71 -0.00 0.02 -0.30 0.02 -0.00 -0.30 0.00 -0.00 0.19 -0.00 -0.02 -0.30 -0.02 -0.00 -0.30 0.00 -0.30 -0.03 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.30 0.03 0.00 -0.19 0.00 0.00 -0.19 -0.00 -0.00 0.09 0.00 -0.00 -0.33 -0.07 0.00 0.39 0.00 -0.00 0.25 0.00 -0.00 -0.33 0.07 0.00 0.39 -0.00 -0.19 -0.00 -0.00 -0.29 -0.00 -0.00 -0.25 -0.00 0.00 -0.19 -0.00 0.00 -0.30 -0.00 -0.03 -0.30 -0.00 0.03 0.09 0.00 0.00 0.39 -0.00 -0.00 -0.33 0.00 -0.07 0.25 0.00 -0.00 0.39 -0.00 0.00 -0.33 0.00 0.07 -0.00 0.02 0.28 -0.00 0.00 0.36 -0.00 0.00 0.35 -0.00 -0.02 0.28 0.02 -0.00 0.28 -0.02 -0.00 0.28 -0.00 -0.00 -0.39 0.00 -0.01 -0.14 -0.01 -0.00 -0.14 0.00 -0.00 0.44 0.00 0.01 -0.14 0.01 -0.00 -0.14 0.00 -0.18 -0.02 0.00 0.00 -0.13 0.00 -0.00 0.04 0.00 0.18 -0.02 -0.18 0.00 -0.02 0.18 0.00 -0.02 -0.00 0.00 -0.04 -0.00 0.46 0.01 0.46 -0.00 0.01 -0.00 -0.00 0.07 -0.00 -0.46 0.01 -0.46 -0.00 0.01 -0.00 -0.16 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.16 0.04 0.16 0.00 -0.04 -0.16 0.00 -0.04 0.00 0.00 0.00 0.00 0.47 0.00 -0.47 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.47 0.00 0.47 -0.00 -0.00 -0.00 0.00 0.52 -0.00 0.44 -0.00 0.00 -0.48 -0.00 -0.00 0.00 -0.52 -0.00 0.06 -0.00 -0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.03 0.07 0.00 -0.01 -0.00 -0.00 0.07 0.00 0.00 -0.03 -0.07 0.00 -0.01 0.00 0.06 0.00 0.00 0.44 0.00 -0.00 -0.48 -0.00 -0.00 0.06 0.00 -0.00 0.00 0.00 0.52 0.00 0.00 -0.52 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.07 0.07 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.07 0.00 -0.03 -0.35 -0.00 -0.00 -0.50 0.00 -0.00 -0.07 -0.00 0.03 -0.35 -0.03 0.00 -0.35 0.03 0.00 -0.35 0.00 0.00 0.01 0.00 -0.04 0.03 -0.04 -0.00 0.03 0.00 -0.00 0.49 -0.00 0.04 0.03 0.04 -0.00 0.03 0.50 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.00 0.00 -0.00 -0.50 -0.00 -0.00 0.50 0.00 0.00 0.00 -0.00 0.06 0.00 -0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.00 0.06 0.00 0.62 -0.00 0.00 -0.37 0.00 -0.00 -0.30 0.00 -0.00 0.62 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.06 0.00 -0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.01 0.01 -0.00 0.00 -0.04 0.00 -0.00 -0.06 0.00 0.01 0.00 0.00 -0.06 -0.00 -0.37 0.00 -0.00 -0.30 0.00 0.00 0.00 0.06 0.00 0.62 -0.00 0.00 0.62 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.01 -0.00 -0.04 0.00 0.00 -0.01 0.50 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.50 0.01 -0.00 -0.50 -0.01 -0.00 -0.50 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 0.02 -0.00 0.22 0.04 -0.00 0.45 -0.00 -0.00 0.67 0.00 -0.00 0.22 -0.04 -0.00 0.21 -0.00 -0.00 0.21 0.00 0.00 -0.01 -0.00 0.00 -0.28 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.28 0.01 0.00 -0.02 -0.00 0.21 0.00 0.00 0.45 0.00 0.00 0.67 0.00 -0.00 0.21 0.00 -0.00 0.22 0.00 0.04 0.22 0.00 -0.04 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.28 -0.00 -0.01 -0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.28 -0.00 0.01 0.50 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.50 -0.00 0.00 0.00 0.50 -0.00 0.00 -0.50 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 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0.00 0.01 0.00 0.00 -0.08 0.00 0.01 0.01 0.01 0.00 0.01 -0.17 0.00 0.00 -0.38 -0.00 -0.00 -0.20 -0.00 0.00 -0.17 0.00 -0.00 0.61 -0.00 0.07 0.61 -0.00 -0.07 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.06 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.00 0.00 0.00 0.61 0.07 0.00 -0.38 -0.00 0.00 -0.20 0.00 0.00 0.61 -0.07 -0.00 -0.17 -0.00 -0.00 -0.17 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.00 0.00 0.01 -0.00 0.00 0.42 -0.00 0.00 0.00 -0.32 0.00 0.00 0.44 0.00 -0.42 -0.00 0.42 0.00 -0.00 -0.42 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.04 0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.04 0.00 -0.04 -0.00 0.00 5 5 5 5 5 5 18 17 17 17 17 17 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 5 5 5 5 5 5 18 17 17 17 17 17 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 39.96238 34.96885 34.96885 34.96885 34.96885 34.96885 280.86248 4833.97045 5079.92139 5079.92139 0.0 0.14629 0.98924 0.0 0.98924 -0.14629 1.0 -0.0 0.0 4 0.01792 0.01705 0.01705 0.37335 0.35527 0.35527 86288.8 61.83 61.83 97.62 121.30 121.30 133.78 140.55 164.64 164.64 254.06 468.01 479.93 604.37 604.37 625.82 626.88 655.46 655.46 751.56 765.23 765.23 917.61 1044.67 1044.67 1207.63 1529.24 1582.71 1673.76 1673.76 1758.36 0.032866 0.046780 0.047724 -0.010152 -2978.203296 -2978.189381 -2978.188437 -2978.246313 29.355 44.938 121.810 0.000 0.000 0.000 0.889 2.981 42.796 0.889 2.981 30.434 27.577 38.976 48.580 1 0.595 1.980 5.117 2 0.595 1.980 5.117 3 0.598 1.970 4.215 4 0.601 1.960 3.788 5 0.601 1.960 3.788 6 0.602 1.954 3.596 7 0.603 1.951 3.500 8 0.607 1.937 3.192 9 0.607 1.937 3.192 10 0.628 1.871 2.364 11 0.709 1.625 1.283 12 0.715 1.608 1.243 13 0.783 1.427 0.892 14 0.783 1.427 0.892 15 0.796 1.394 0.843 16 0.796 1.392 0.840 17 0.814 1.349 0.779 18 0.814 1.349 0.779 19 0.877 1.200 0.605 20 0.887 1.180 0.583 21 0.887 1.180 0.583 0.467292e+05 4.669588 10.752124 0.611965e+20 19.786726 45.560621 0.252696e-09 -9.597401 -22.098833 1 0.481344e+01 0.682456 1.571413 2 0.481344e+01 0.682456 1.571413 3 0.304057e+01 0.482956 1.112047 4 0.244106e+01 0.387579 0.892434 5 0.244106e+01 0.387579 0.892434 6 0.221008e+01 0.344408 0.793029 7 0.210175e+01 0.322581 0.742771 8 0.178812e+01 0.252396 0.581164 9 0.178812e+01 0.252396 0.581164 10 0.113876e+01 0.056432 0.129940 11 0.576074e+00 -0.239522 -0.551519 12 0.558905e+00 -0.252662 -0.581776 13 0.417994e+00 -0.378830 -0.872289 14 0.417994e+00 -0.378830 -0.872289 15 0.399018e+00 -0.399007 -0.918748 16 0.398117e+00 -0.399989 -0.921010 17 0.374717e+00 -0.426296 -0.981583 18 0.374717e+00 -0.426296 -0.981583 19 0.308336e+00 -0.510975 -1.176564 20 0.300173e+00 -0.522629 -1.203398 21 0.300173e+00 -0.522629 -1.203398 0.330931e+06 5.519737 12.709665 1 0.533934e+01 0.727488 1.675103 2 0.533934e+01 0.727488 1.675103 3 0.358141e+01 0.554054 1.275757 4 0.299174e+01 0.475924 1.095857 5 0.299174e+01 0.475924 1.095857 6 0.276593e+01 0.441842 1.017378 7 0.266041e+01 0.424948 0.978479 8 0.235671e+01 0.372306 0.857266 9 0.235671e+01 0.372306 0.857266 10 0.174369e+01 0.241470 0.556006 11 0.126280e+01 0.101334 0.233330 12 0.124992e+01 0.096881 0.223077 13 0.115170e+01 0.061341 0.141243 14 0.115170e+01 0.061341 0.141243 15 0.113970e+01 0.056790 0.130765 16 0.113914e+01 0.056576 0.130272 17 0.112483e+01 0.051087 0.117632 18 0.112483e+01 0.051087 0.117632 19 0.108743e+01 0.036400 0.083815 20 0.108318e+01 0.034702 0.079905 21 0.108318e+01 0.034702 0.079905 0.100000e+01 0.000000 0.000000 0.185010e+09 8.267194 19.035919 0.999527e+06 5.999795 13.815038 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 6.7733 6.7733 -135.6716 -135.6716 -112.4235 0.0000 0.0000 0.0000 -7.7494 -7.7494 15.4987 0.0000 0.0000 0.0000 0.0000 0.0000 97.7570 0.0000 -0.0000 8.5926 -0.0000 0.0000 8.5926 -0.0000 -1897.2451 -1897.2451 -1611.4154 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -585.1388 -567.4815 -567.4815 -0.0000 -0.0000 0.0000 (A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B1)|(A1)|(B1)|(A2)|(E)|(E)|(B2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1) (A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1) 0 1-A1 -2978.2361613 3.34E-9 1.862E-6 0.0328657 0.0467799 -2978.1893814 -2978.1884372 -2978.2463133 -5.7614692,-5.7614692,11.5229383,0.,0.,0. C04V [C4(Cl1B1B1Ar1),2SGV(B2Cl2)] 0. 0. -2.6648096 -0.184176 0. 0. 0. 1.0692843 0.1134934 0. -0.0068679 -0.1355185 -0.1244164 0. 0. 0. -0.1244164 0. 0. 0. 1.0037757 -0.1828277 0. 0. 0. -0.1828277 0. 0. 0. 0.9104409 -0.184176 0. 0. 0. 1.0692843 -0.1134934 0. 0.0068679 -0.1355185 1.0692843 0. -0.1134934 0. -0.184176 0. 0.0068679 0. -0.1355185 1.0692843 0. 0.1134934 0. -0.184176 0. -0.0068679 0. -0.1355185 0.1804858 0. 0. 0. 0.1804858 0. 0. 0. -0.6288192 -0.1849916 0. 0. 0. -1.0434361 -0.0246766 0. -0.0388848 -0.1927321 -1.0434361 0. 0.0246766 0. -0.1849916 0. 0.0388848 0. -0.1927321 -0.1866032 0. 0. 0. -0.1866032 0. 0. 0. -0.972395 -0.1849916 0. 0. 0. -1.0434361 0.0246766 0. 0.0388848 -0.1927321 -1.0434361 0. -0.0246766 0. -0.1849916 0. -0.0388848 0. -0.1927321 164.0563608|0.|164.0563608|0.|0.|158.3962984 0.000000000 -0.000002004 0.000000050 -0.000000000 -0.000000000 0.000003038 0.000000000 0.000000000 -0.000008074 0.000000000 0.000002004 0.000000050 0.000002004 0.000000000 0.000000050 -0.000002004 -0.000000000 0.000000050 0.000000000 -0.000000000 0.000000463 0.000000000 0.000001799 -0.000000057 -0.000001799 0.000000000 -0.000000057 -0.000000000 0.000000000 0.000004602 0.000000000 -0.000001799 -0.000000057 0.000001799 0.000000000 -0.000000057 282.079 AuxInfo=1/0/N:7,2,1,5,6,4,3,11,12,9,8,10/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5ArClClClClCl/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s2;s4;s6;s3;s1;s5;/rC:;;;;;;;;;;;;