Gaussian 16 GINC-POLARIS11 SI091KUNI B6I5_Ar (1-) AS64L-G16RevC.01 20-Mar-2020 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 12 12 87 87 822 (5D, 7F) def2QZVPP 7 7 C4V[C4(ArBBI),2SGV(B2I2)] C4V[C4(ArBBI),2SGV(B2I2)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 739.3363499999999 -1 1 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B6I5_Ar_b3lyp_def2qzvpp/Gau-159164.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B6I5_Ar_b3lyp_def2qzvpp/" NPROC=64 MEM=128GB CHK=/nfs/user/si091kuni/g16/chk/B6I5_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 B6I5_Ar (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 7 4 5 6 12 4 5 6 9 5 6 11 10 8 1.7004 1.7063 1.7226 1.7226 2.1469 1.7004 1.7004 1.7004 1.8353 1.7063 1.7063 1.7063 2.1374 1.7226 1.7226 2.1469 2.1469 2.1469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 6 7 7 4 12 12 6 12 12 4 9 9 6 9 9 3 11 11 6 11 11 4 10 3 10 10 10 4 8 3 8 8 8 88.6989 134.2927 137.0084 90.0 134.9814 134.9814 91.5058 134.2471 134.2471 91.5058 134.2471 134.2471 91.0964 134.4518 134.4518 91.0964 134.4518 134.4518 88.6989 134.2927 137.0084 90.0 134.9814 134.9814 90.0 134.9814 88.6989 134.2927 137.0084 134.9814 90.0 134.9814 88.6989 134.2927 137.0084 134.9814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 7 7 6 6 7 7 5 5 7 7 1 1 12 12 6 6 12 12 5 5 12 12 1 1 9 9 6 6 9 9 5 5 9 9 6 6 11 11 5 5 11 11 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 12 4 12 4 9 4 9 4 10 4 10 4 8 4 8 3 11 3 11 3 10 3 10 3 8 3 8 2 11 2 11 2 10 2 10 2 8 2 8 1 10 1 10 1 8 1 8 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -177.9354 177.9354 0.0 0.0 177.9354 -177.9354 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 0.0 177.9354 -177.9354 0.0 0.0 -177.9354 177.9354 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 378 156 252 252 A1 A2 B1 B2 288 132 201 201 A1 A2 B1 B2 1573 1038 1705.5994997619 6 4.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00466 0.00596 0.00781 0.00781 0.00820 0.01149 0.01179 0.01179 0.01417 0.01891 0.01891 0.02179 0.02811 0.02811 0.03064 0.08835 0.09480 0.09480 0.09691 0.09778 0.11565 0.11682 0.12351 0.12351 0.14171 0.14171 0.14236 0.15367 0.16010 -1.16288191e-11 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 3.11764 3.21353 3.29679 3.29679 4.06034 3.11764 3.11764 3.11764 3.95878 3.21353 3.21353 3.21353 4.07045 3.29679 3.29679 4.06034 4.06034 4.06034 1.48529 2.39336 2.40454 1.57080 2.35595 2.35595 1.68930 2.29694 2.29694 1.68930 2.29694 2.29694 1.62331 2.32994 2.32994 1.62331 2.32994 2.32994 1.48529 2.39336 2.40454 1.57080 2.35595 2.35595 1.57080 2.35595 1.48529 2.39336 2.40454 2.35595 1.57080 2.35595 1.48529 2.39336 2.40454 2.35595 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.11036 3.11036 0.00000 0.00000 3.11036 -3.11036 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 3.11036 -3.11036 -0.00000 0.00000 -3.11036 3.11036 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.11763 3.21353 3.29679 3.29679 4.06034 3.11763 3.11763 3.11763 3.95877 3.21353 3.21353 3.21353 4.07045 3.29679 3.29679 4.06034 4.06034 4.06034 1.48528 2.39336 2.40454 1.57080 2.35595 2.35595 1.68931 2.29694 2.29694 1.68931 2.29694 2.29694 1.62331 2.32994 2.32994 1.62331 2.32994 2.32994 1.48528 2.39336 2.40454 1.57080 2.35595 2.35595 1.57080 2.35595 1.48528 2.39336 2.40454 2.35595 1.57080 2.35595 1.48528 2.39336 2.40454 2.35595 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.11035 3.11035 0.00000 0.00000 3.11035 -3.11035 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 3.11035 -3.11035 0.00000 0.00000 -3.11035 3.11035 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.573544e-12 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 7 4 5 6 12 4 5 6 9 5 6 11 10 8 1.6498 1.7005 1.7446 1.7446 2.1486 1.6498 1.6498 1.6498 2.0949 1.7005 1.7005 1.7005 2.154 1.7446 1.7446 2.1486 2.1486 2.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 7 7 4 12 12 6 12 12 4 9 9 6 9 9 3 11 11 6 11 11 4 10 3 10 10 10 4 8 3 8 8 8 85.1006 137.1293 137.7702 90.0 134.986 134.986 96.79 131.605 131.605 96.79 131.605 131.605 93.0089 133.4956 133.4956 93.0089 133.4956 133.4956 85.1006 137.1293 137.7702 90.0 134.986 134.986 90.0 134.986 85.1006 137.1293 137.7702 134.986 90.0 134.986 85.1006 137.1293 137.7702 134.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 7 7 6 6 7 7 5 5 7 7 1 1 12 12 6 6 12 12 5 5 12 12 1 1 9 9 6 6 9 9 5 5 9 9 6 6 11 11 5 5 11 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 12 4 12 4 9 4 9 4 10 4 10 4 8 4 8 3 11 3 11 3 10 3 10 3 8 3 8 2 11 2 11 2 10 2 10 2 8 2 8 1 10 1 10 1 8 1 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; 0.000000 1.700371 0.000000 1.706321 2.381392 0.000000 2.436079 1.700371 1.706321 0.000000 1.722568 1.700371 1.706321 1.722568 0.000000 1.722568 1.700371 1.706321 1.722568 2.436079 0.000000 2.146871 3.549471 3.588813 4.582579 3.578343 3.578343 0.000000 3.578343 3.549471 3.588813 3.578343 4.582579 2.146871 4.757715 0.000000 3.547946 4.518752 2.137360 3.547946 3.547946 3.547946 4.773870 4.773870 0.000000 3.578343 3.549471 3.588813 3.578343 2.146871 4.582579 4.757715 6.728425 4.773870 0.000000 4.582579 3.549471 3.588813 2.146871 3.578343 3.578343 6.728425 4.757715 4.773870 4.757715 0.000000 3.258033 1.835340 4.216733 3.258033 3.258033 3.258033 4.485693 4.485693 6.354093 4.485693 4.485693 0.000000 ArB6I5(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; 0.1096210 0.1096210 0.0869794 -115.12049 -11.16609 -8.71950 -8.71516 -8.71516 -6.71011 -6.71011 -6.71011 -6.71011 -6.70403 -6.67409 -6.63745 -6.63708 -6.63708 -6.63673 -6.63347 -4.73172 -4.73171 -4.73171 -4.73171 -4.72591 -4.72465 -4.72465 -4.72465 -4.72465 -4.72442 -4.72442 -4.72442 -4.72442 -4.71831 -4.71831 -1.78077 -1.78077 -1.78077 -1.78077 -1.77809 -1.77809 -1.77809 -1.77808 -1.77788 -1.77788 -1.77788 -1.77788 -1.77496 -1.77202 -1.77202 -1.77171 -1.77171 -1.77171 -1.77171 -1.77171 -1.77171 -1.77171 -1.77171 -1.76539 -1.76539 -1.00399 -0.65257 -0.57479 -0.57479 -0.56995 -0.56830 -0.56577 -0.51623 -0.44416 -0.44416 -0.36255 -0.36255 -0.34423 -0.26353 -0.24355 -0.21608 -0.20268 -0.20018 -0.20018 -0.19847 -0.19847 -0.15354 -0.14909 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0.74234 0.74442 0.74442 0.74580 0.75004 0.75542 0.75728 0.75728 0.76213 0.76213 0.77206 0.77206 0.79797 0.79797 0.80153 0.80197 0.80218 0.81113 0.81164 0.81164 0.82072 0.82072 0.82486 0.83022 0.84017 0.84027 0.84027 0.84398 0.84712 0.86550 0.87567 0.88250 0.88250 0.90132 0.92566 0.92566 0.93654 0.94220 0.94285 0.94285 0.95284 0.95345 0.95494 0.96096 0.96096 0.96579 0.96846 0.97383 0.98168 0.98201 0.99417 0.99417 1.00104 1.00104 1.01294 1.01294 1.01626 1.01701 1.02188 1.02188 1.03229 1.03801 1.05330 1.05503 1.06481 1.06488 1.06488 1.07066 1.08641 1.08641 1.09069 1.09767 1.09991 1.10647 1.10722 1.10722 1.11768 1.11768 1.12311 1.13698 1.15339 1.15339 1.16952 1.17004 1.19504 1.19504 1.21527 1.21527 1.21924 1.23791 1.23894 1.24344 1.27242 1.27242 1.27769 1.27794 1.28800 1.28800 1.29077 1.30427 1.33641 1.33641 1.34308 1.35315 1.35945 1.37435 1.37435 1.37578 1.37646 1.38136 1.39048 1.39048 1.39308 1.40430 1.40430 1.41507 1.41687 1.41687 1.42356 1.42920 1.42920 1.43507 1.43550 1.44258 1.44690 1.44690 1.46893 1.46977 1.46977 1.48041 1.48615 1.48615 1.48863 1.49989 1.49989 1.51278 1.51636 1.52037 1.53500 1.53719 1.53924 1.53992 1.53992 1.55152 1.55152 1.57302 1.58113 1.58696 1.59174 1.59174 1.60136 1.60179 1.60179 1.60911 1.61434 1.61820 1.61820 1.61871 1.61871 1.62927 1.64083 1.64760 1.65246 1.65246 1.66963 1.70511 1.70511 1.71584 1.71788 1.71937 1.74055 1.74055 1.74427 1.76461 1.76691 1.76691 1.77453 1.78777 1.79337 1.79337 1.79977 1.80843 1.80843 1.81057 1.81558 1.83181 1.83257 1.83257 1.86479 1.86479 1.91807 1.92111 1.92804 1.93415 1.93990 1.94830 1.94913 1.94913 1.95769 1.96432 1.97197 1.97197 1.97884 1.98540 1.98540 1.98653 1.98715 1.99366 1.99366 1.99372 1.99811 2.01589 2.02248 2.02294 2.02294 2.02509 2.02963 2.04420 2.04420 2.05097 2.06654 2.06654 2.08202 2.08698 2.08698 2.09145 2.11633 2.14475 2.14475 2.16273 2.19888 2.21338 2.21338 2.21833 2.23286 2.24570 2.24570 2.25007 2.27177 2.27177 2.28247 2.29281 2.32690 2.34202 2.34202 2.34709 2.36956 2.38955 2.42407 2.42637 2.42637 2.46222 2.46222 2.46257 2.49739 2.50884 2.50884 2.52088 2.52088 2.53323 2.53903 2.53982 2.53982 2.54702 2.54761 2.58500 2.65306 2.69869 2.71181 2.72524 2.72524 2.73148 2.73148 2.73159 2.73318 2.76623 2.77542 2.77542 2.78170 2.78346 2.78685 2.80836 2.80836 2.81792 2.82308 2.83392 2.85281 2.85281 2.86489 2.88657 2.88657 2.90684 2.99628 2.99628 3.00417 3.08516 3.10697 3.13819 3.14267 3.14723 3.14723 3.15186 3.16366 3.16728 3.16728 3.20204 3.20350 3.20350 3.20522 3.21264 3.21264 3.21308 3.22775 3.25332 3.29656 3.30009 3.30009 3.34269 3.34797 3.35338 3.35814 3.35814 3.37490 3.37490 3.37756 3.38117 3.38117 3.38168 3.38338 3.38338 3.38470 3.39183 3.39204 3.39204 3.39372 3.40222 3.40222 3.41426 3.42040 3.43174 3.43174 3.43586 3.44436 3.45045 3.45045 3.46268 3.46386 3.47010 3.47010 3.49243 3.49243 3.51021 3.51627 3.53857 3.53857 3.54201 3.54502 3.54620 3.56294 3.57473 3.57910 3.60478 3.60478 3.61492 3.61492 3.61495 3.63767 3.64245 3.64245 3.64773 3.69376 3.70504 3.70504 3.71188 3.71950 3.73264 3.75883 3.75883 3.76002 3.78949 3.81881 3.82073 3.82073 3.85209 3.85759 3.85759 3.86118 3.89223 3.89602 3.92220 3.94366 3.94740 3.94740 3.95077 3.96437 3.99250 3.99250 4.00259 4.00999 4.00999 4.02911 4.04109 4.06100 4.06561 4.10019 4.11043 4.11043 4.17600 4.17624 4.17624 4.18558 4.18558 4.19631 4.19640 4.19640 4.20118 4.21293 4.22889 4.24780 4.24780 4.25072 4.27020 4.27020 4.27550 4.28738 4.30935 4.30996 4.32065 4.32065 4.37538 4.37538 4.37940 4.40363 4.40457 4.40457 4.41158 4.42972 4.42972 4.43946 4.44548 4.46217 4.49630 4.49630 4.53267 4.53494 4.55397 4.55397 4.58984 4.62459 4.62837 4.66515 4.71055 4.74952 4.74952 4.76264 4.76264 4.81293 4.81301 4.82483 4.82483 4.86214 4.86214 4.88045 4.89271 4.96671 4.97015 4.97015 4.99347 5.00346 5.00654 5.00654 5.02728 5.02837 5.02837 5.06239 5.07259 5.14547 5.16394 5.16394 5.16799 5.21288 5.26476 5.26912 5.26912 5.30124 5.39791 5.41692 5.41692 5.42057 5.47528 5.48104 5.48104 5.50168 5.54703 5.54703 5.55788 5.61651 5.62925 5.74272 5.74272 5.75276 5.77728 5.78859 5.78859 5.79244 5.83700 5.84420 5.87886 5.87886 5.92518 5.92518 5.95180 6.01616 6.01616 6.03955 6.08587 6.24400 6.32902 6.32902 6.38035 6.50673 6.65409 6.65409 6.66581 6.69370 6.69820 6.70598 6.80200 6.80200 6.95329 7.22953 7.22953 7.27749 7.59044 7.68823 10.44047 11.52037 11.52282 11.52282 11.52316 11.52969 11.52969 11.53788 11.54230 11.54581 11.54581 11.56108 11.58558 11.58558 11.58615 11.59417 11.63163 11.63200 11.63200 11.63973 11.66169 11.70489 11.71277 11.71520 11.71520 11.71984 11.71984 11.72108 11.76937 11.76937 11.77925 11.83301 11.83301 11.83746 11.92050 11.93740 12.78928 12.87238 13.06062 13.06062 13.41267 14.81986 14.92523 14.92523 15.00819 15.00902 19.78196 20.37706 20.38176 20.38176 20.68951 20.75577 33.80561 39.75871 39.75885 39.76141 39.76141 39.76678 39.76678 39.77056 39.78179 39.78191 39.78191 39.90788 39.93503 39.93503 40.02207 40.04533 54.17397 54.17397 54.18318 79.26209 79.38959 79.38959 79.47844 79.48208 102.64341 103.23471 103.23738 103.23738 103.52713 103.60105 113.65136 603.83440 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B I I I I I Ar 0.182677 -0.668618 0.097494 0.182677 0.182677 0.182677 -0.289569 -0.289569 -0.262798 -0.289569 -0.289569 0.261490 -1.00000 0.0000 0.0000 -5.5030 5.5030 -215.5741 -215.5741 -179.6894 0.0000 0.0000 0.0000 -11.9616 -11.9616 23.9231 0.0000 0.0000 0.0000 -0.0000 0.0000 -49.9131 0.0000 0.0000 28.8077 -0.0000 -0.0000 28.8077 -0.0000 -4389.9065 -4389.9065 -2550.2287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1438.2395 -1197.4749 -1197.4749 -0.0000 -0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; 0.000000 1.649784 0.000000 1.700528 2.265913 0.000000 2.467219 1.649784 1.700528 0.000000 1.744587 1.649784 1.700528 1.744587 0.000000 1.744587 1.649784 1.700528 1.744587 2.467219 0.000000 2.148641 3.540387 3.594362 4.615580 3.600017 3.600017 0.000000 3.600017 3.540387 3.594362 3.600017 4.615580 2.148641 4.782484 0.000000 3.545960 4.419903 2.153990 3.545960 3.545960 3.545960 4.775557 4.775557 0.000000 3.600017 3.540387 3.594362 3.600017 2.148641 4.615580 4.782484 6.763454 4.775557 0.000000 4.615580 3.540387 3.594362 2.148641 3.600017 3.600017 6.763454 4.782484 4.775557 4.782484 0.000000 3.420532 2.094894 4.360807 3.420532 3.420532 3.420532 4.616680 4.616680 6.514798 4.616680 4.616680 0.000000 ArB6I5(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; 0.1080926 0.1080926 0.0860661 = 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)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1) (A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(B1)|(A2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A2)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 18 vectors produced by pass 0 Test12= 3.05D-13 4.76D-09 XBig12= 1.31D-01 8.46D-02. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.05D-13 4.76D-09 XBig12= 2.68D-02 4.35D-02. 18 vectors produced by pass 2 Test12= 3.05D-13 4.76D-09 XBig12= 4.31D-03 1.02D-02. 18 vectors produced by pass 3 Test12= 3.05D-13 4.76D-09 XBig12= 4.01D-04 4.76D-03. 18 vectors produced by pass 4 Test12= 3.05D-13 4.76D-09 XBig12= 5.38D-05 8.99D-04. 18 vectors produced by pass 5 Test12= 3.05D-13 4.76D-09 XBig12= 1.70D-06 1.55D-04. 18 vectors produced by pass 6 Test12= 3.05D-13 4.76D-09 XBig12= 5.11D-08 3.52D-05. 18 vectors produced by pass 7 Test12= 3.05D-13 4.76D-09 XBig12= 8.47D-10 4.63D-06. 18 vectors produced by pass 8 Test12= 3.05D-13 4.76D-09 XBig12= 1.44D-11 5.72D-07. 10 vectors produced by pass 9 Test12= 3.05D-13 4.76D-09 XBig12= 1.89D-13 8.72D-08. 1 vectors produced by pass 10 Test12= 3.05D-13 4.76D-09 XBig12= 2.23D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 173 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 53 53 53 53 53 18 -0.000000000 -0.003444056 -0.006549605 -0.000000000 0.000000000 0.059059276 0.000000000 0.000000000 -0.012371498 -0.000000000 0.003444056 -0.006549605 0.003444051 -0.000000000 -0.006549606 -0.003444051 -0.000000000 -0.006549606 -0.000000000 0.002557155 -0.000141845 0.002557152 0.000000000 -0.000141845 0.000000000 -0.000000000 0.002498641 -0.002557152 -0.000000000 -0.000141845 -0.000000000 -0.002557155 -0.000141845 -0.000000000 0.000000000 -0.022420615 0.059059276 0.011049448 4 -2166.02643998 PT296981.500S 2020-03-20T15:59:46.000 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 I I I I I Ar 0.182677 -0.668618 0.097494 0.182677 0.182677 0.182677 -0.289569 -0.289569 -0.262798 -0.289569 -0.289569 0.261490 -1.00000 -115.08600 -11.13181 -8.68439 -8.68127 -8.68127 -6.71351 -6.71351 -6.71351 -6.71351 -6.70494 -6.67067 -6.64302 -6.64271 -6.64271 -6.64240 -6.63473 -4.73529 -4.73529 -4.73529 -4.73529 -4.72791 -4.72791 -4.72791 -4.72791 -4.72777 -4.72777 -4.72777 -4.72777 -4.72702 -4.71911 -4.71911 -1.78429 -1.78429 -1.78429 -1.78429 -1.78150 -1.78150 -1.78150 -1.78150 -1.78137 -1.78137 -1.78137 -1.78137 -1.77594 -1.77494 -1.77494 -1.77494 -1.77494 -1.77494 -1.77494 -1.77494 -1.77494 -1.77297 -1.77297 -1.76609 -1.76609 -0.96320 -0.66346 -0.57770 -0.57770 -0.57301 -0.57173 -0.56597 -0.46238 -0.41241 -0.41241 -0.37272 -0.37272 -0.34301 -0.26828 -0.24740 -0.21477 -0.20829 -0.20829 -0.20488 -0.20191 -0.20191 -0.15598 -0.15238 -0.15238 -0.14910 -0.14441 -0.14153 -0.14153 -0.11321 -0.11321 -0.10368 0.02284 0.09344 0.10399 0.10935 0.12073 0.12073 0.12678 0.14316 0.14594 0.14599 0.14599 0.15306 0.15306 0.16671 0.17009 0.19646 0.19646 0.19977 0.21040 0.21524 0.21524 0.21901 0.22009 0.22414 0.22583 0.22583 0.22794 0.22805 0.22904 0.22904 0.23395 0.23777 0.23872 0.23872 0.24253 0.25209 0.25209 0.27410 0.28449 0.28449 0.30804 0.30804 0.30984 0.31534 0.32264 0.32354 0.32354 0.32397 0.33185 0.34317 0.34458 0.35185 0.36082 0.36082 0.36174 0.36338 0.36834 0.36834 0.38600 0.38612 0.39528 0.39528 0.39805 0.40323 0.40323 0.40753 0.42219 0.42985 0.42985 0.43184 0.44705 0.45640 0.46946 0.47809 0.48749 0.48749 0.48934 0.49222 0.49222 0.49894 0.49894 0.50688 0.50773 0.51688 0.51688 0.52239 0.52454 0.52454 0.53555 0.53757 0.53772 0.54590 0.54590 0.56540 0.56540 0.58995 0.59828 0.59828 0.61247 0.61296 0.62201 0.62983 0.64920 0.64920 0.65091 0.67772 0.68107 0.69125 0.70853 0.70853 0.71985 0.72681 0.72898 0.73220 0.73648 0.73648 0.73807 0.74444 0.74444 0.74738 0.74865 0.75083 0.75083 0.75521 0.75521 0.76005 0.76749 0.76749 0.79742 0.79777 0.79777 0.80017 0.80460 0.81164 0.81164 0.81425 0.81898 0.82258 0.82258 0.82329 0.82685 0.83384 0.83682 0.83682 0.83922 0.85889 0.87447 0.87678 0.87678 0.90212 0.92099 0.92099 0.93600 0.94190 0.94252 0.94252 0.94705 0.94823 0.95010 0.96003 0.96003 0.96582 0.97101 0.97176 0.97917 0.98192 0.99217 0.99217 0.99771 0.99771 1.00713 1.00713 1.01437 1.01710 1.01869 1.01869 1.02853 1.03607 1.04275 1.05052 1.06019 1.06019 1.06287 1.06409 1.08348 1.08348 1.08408 1.09312 1.10006 1.10284 1.10284 1.10296 1.11823 1.11823 1.12122 1.13292 1.15922 1.15922 1.16121 1.16429 1.17878 1.17878 1.20705 1.20705 1.21701 1.23585 1.23896 1.25171 1.26888 1.26888 1.27548 1.28059 1.28204 1.28204 1.29488 1.32516 1.32690 1.32690 1.33874 1.34647 1.34844 1.36471 1.36471 1.36548 1.37242 1.37279 1.38634 1.38634 1.39899 1.40248 1.40248 1.41527 1.41745 1.41745 1.42436 1.42987 1.42987 1.43017 1.43298 1.43849 1.44395 1.44395 1.46930 1.47262 1.47262 1.47720 1.47935 1.47935 1.48361 1.49127 1.49127 1.50510 1.51267 1.51785 1.52844 1.53052 1.53097 1.53585 1.53585 1.55220 1.55220 1.56484 1.58378 1.58537 1.58537 1.59252 1.59944 1.60304 1.60304 1.60313 1.61224 1.61224 1.61226 1.61761 1.62322 1.62322 1.62785 1.63840 1.66103 1.66103 1.66712 1.70310 1.70310 1.70677 1.71011 1.71806 1.72436 1.72436 1.73592 1.74853 1.76231 1.76231 1.77393 1.77852 1.77852 1.77915 1.77925 1.79902 1.80404 1.80404 1.80944 1.81464 1.81464 1.82303 1.86170 1.86170 1.88741 1.91154 1.91986 1.92191 1.93381 1.93736 1.93736 1.94168 1.95025 1.96041 1.96428 1.96738 1.96738 1.97533 1.97533 1.97786 1.97996 1.98177 1.98830 1.98830 2.00462 2.00583 2.01076 2.01076 2.01296 2.01891 2.03127 2.03261 2.03261 2.05815 2.06249 2.06249 2.07179 2.07179 2.07920 2.09294 2.10567 2.11526 2.13061 2.13061 2.17161 2.17750 2.17787 2.17787 2.21324 2.23491 2.23491 2.24304 2.25797 2.25797 2.26159 2.28120 2.29573 2.29868 2.29868 2.34571 2.35464 2.36712 2.42142 2.42142 2.42188 2.44744 2.44744 2.45861 2.47628 2.48005 2.48005 2.51045 2.51045 2.51990 2.52020 2.52329 2.52329 2.52969 2.53172 2.57596 2.67219 2.69554 2.70453 2.71170 2.71758 2.71758 2.72423 2.72423 2.72848 2.75948 2.76293 2.76293 2.77535 2.78060 2.78440 2.79660 2.81805 2.82174 2.82174 2.82845 2.84508 2.84508 2.85015 2.88103 2.88103 2.88351 2.88351 2.90853 2.98865 3.05371 3.06655 3.13493 3.13636 3.14879 3.15256 3.15256 3.16058 3.17247 3.17247 3.18543 3.18850 3.18850 3.19028 3.20186 3.21412 3.21412 3.21946 3.22758 3.28197 3.30296 3.30296 3.34521 3.34800 3.34800 3.35711 3.35926 3.36518 3.36518 3.37296 3.37343 3.37369 3.37369 3.38232 3.38306 3.38610 3.38610 3.38982 3.39007 3.39822 3.39822 3.40755 3.40755 3.40912 3.42414 3.42831 3.42831 3.43149 3.44225 3.44225 3.44383 3.44773 3.46787 3.46787 3.48197 3.48733 3.48733 3.51027 3.53258 3.53784 3.53784 3.54104 3.54580 3.56039 3.57540 3.57719 3.60205 3.60205 3.61103 3.61724 3.61724 3.63805 3.63905 3.63905 3.64397 3.69051 3.69051 3.69870 3.71386 3.71611 3.72104 3.77073 3.78393 3.78393 3.78396 3.80828 3.82070 3.82070 3.84342 3.87680 3.87680 3.88190 3.88341 3.91252 3.93932 3.93932 3.94302 3.95368 3.96211 3.98175 3.98175 3.98812 4.00663 4.00663 4.02874 4.03296 4.04897 4.07551 4.07922 4.07922 4.09192 4.15002 4.15002 4.15325 4.17078 4.17078 4.18822 4.19134 4.20544 4.20544 4.20943 4.21138 4.22989 4.24543 4.24543 4.26038 4.26687 4.28771 4.28771 4.29877 4.31583 4.33110 4.33425 4.34934 4.37115 4.37115 4.38058 4.38058 4.39670 4.39670 4.41673 4.42144 4.42144 4.43966 4.44817 4.46032 4.49064 4.51709 4.51709 4.52262 4.55392 4.56495 4.56495 4.59772 4.63665 4.65581 4.65581 4.69088 4.69105 4.69105 4.70490 4.76906 4.76906 4.77177 4.80011 4.80523 4.80523 4.84243 4.87550 4.90968 4.91733 4.95671 4.95671 4.95806 4.98803 4.98803 4.98857 5.00647 5.01537 5.01537 5.04933 5.06936 5.06936 5.10736 5.12868 5.17584 5.20747 5.27776 5.27776 5.28145 5.33832 5.36982 5.42821 5.42821 5.43223 5.43771 5.43771 5.44596 5.47297 5.52335 5.52335 5.59333 5.62303 5.69586 5.69586 5.73389 5.75405 5.75405 5.76895 5.80656 5.83952 5.84226 5.84226 5.87767 5.90462 5.91261 5.91261 5.91639 6.01565 6.01565 6.02990 6.06675 6.14399 6.14399 6.29118 6.45037 6.53561 6.60635 6.60635 6.62839 6.68135 6.74302 6.77018 6.79707 6.79707 7.26594 7.26594 7.40925 7.54292 7.70414 10.29291 11.51719 11.51939 11.51939 11.51963 11.52601 11.52601 11.53402 11.53740 11.54429 11.54429 11.55747 11.58088 11.58088 11.58090 11.59258 11.62599 11.62722 11.62722 11.63708 11.65720 11.70099 11.70715 11.71072 11.71072 11.71540 11.71540 11.71584 11.76188 11.76188 11.76966 11.82687 11.82687 11.83510 11.90805 11.92217 12.79717 12.86105 13.00050 13.00050 13.15354 14.80942 14.91242 14.91242 14.99510 14.99691 19.81410 20.38054 20.38054 20.42337 20.62628 20.78111 33.63433 39.75485 39.75531 39.75781 39.75781 39.76294 39.76294 39.76661 39.77576 39.77871 39.77871 39.90168 39.92931 39.92931 40.00614 40.03543 54.20729 54.20729 54.21400 79.25004 79.37393 79.37393 79.46643 79.46966 102.67155 103.23468 103.23468 103.27979 103.46247 103.62719 113.49131 603.53228 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B I I I I I Ar 0.127767 -0.402982 0.119564 0.127767 0.127767 0.127767 -0.270752 -0.270752 -0.279684 -0.270752 -0.270752 0.135041 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 462.780 -0.000 462.780 -0.000 -0.000 445.156 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -4.7428 4.7428 -213.6730 -213.6730 -183.6190 0.0000 0.0000 -0.0000 -10.0180 -10.0180 20.0360 0.0000 0.0000 -0.0000 0.0000 -0.0000 -35.1055 0.0000 0.0000 27.3272 -0.0000 -0.0000 27.3272 -0.0000 -4393.0941 -4393.0941 -2664.5669 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -1447.6196 -1212.8324 -1212.8324 0.0000 -0.0000 0.0000 (A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A2)|(A1)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(A2)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B1) (A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B1) 0 1-A1 -2166.02644 3.543E-9 3.758E-7 -7.4481527,-7.4481527,14.8963053,0.,0.,0. C04V [C4(Ar1B1B1I1),2SGV(B2I2)] 0. 0. -1.8659672 -0.000000000 -0.000000328 -0.000000418 -0.000000000 0.000000000 0.000001880 -0.000000000 0.000000000 -0.000000559 0.000000000 0.000000328 -0.000000418 0.000000328 0.000000000 -0.000000418 -0.000000328 0.000000000 -0.000000418 -0.000000000 0.000000118 0.000000008 0.000000118 -0.000000000 0.000000008 0.000000000 -0.000000000 0.000000103 -0.000000118 0.000000000 0.000000008 -0.000000000 -0.000000118 0.000000008 0.000000000 -0.000000000 0.000000213 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; Gaussian 16 GINC-POLARIS11 SI091KUNI B6I5_Ar (1-) AS64L-G16RevC.01 7 C4V[C4(ArBBI),2SGV(B2I2)] 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 0 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; B6I5_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 7 4 5 6 12 4 5 6 9 5 6 11 10 8 1.6498 1.7005 1.7446 1.7446 2.1486 1.6498 1.6498 1.6498 2.0949 1.7005 1.7005 1.7005 2.154 1.7446 1.7446 2.1486 2.1486 2.1486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 6 7 7 4 12 12 6 12 12 4 9 9 6 9 9 3 11 11 6 11 11 4 10 3 10 10 10 4 8 3 8 8 8 85.1006 137.1293 137.7702 90.0 134.986 134.986 96.79 131.605 131.605 96.79 131.605 131.605 93.0089 133.4956 133.4956 93.0089 133.4956 133.4956 85.1006 137.1293 137.7702 90.0 134.986 134.986 90.0 134.986 85.1006 137.1293 137.7702 134.986 90.0 134.986 85.1006 137.1293 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 7 7 2 2 7 7 6 6 7 7 5 5 7 7 1 1 12 12 6 6 12 12 5 5 12 12 1 1 9 9 6 6 9 9 5 5 9 9 6 6 11 11 5 5 11 11 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 12 4 12 4 9 4 9 4 10 4 10 4 8 4 8 3 11 3 11 3 10 3 10 3 8 3 8 2 11 2 11 2 10 2 10 2 8 2 8 1 10 1 10 1 8 1 8 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 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. 0.00366 0.00366 0.00532 0.00713 0.00713 0.00817 0.01080 0.01080 0.01085 0.01517 0.01775 0.01775 0.02221 0.02649 0.02649 0.03337 0.08983 0.09640 0.09640 0.09929 0.10500 0.10625 0.12316 0.13543 0.13543 0.13990 0.14597 0.14597 0.14933 0.16172 Angle between quadratic step and forces= 19.58 degrees. 1 0.00000092 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 3.11764 3.21353 3.29679 3.29679 4.06034 3.11764 3.11764 3.11764 3.95878 3.21353 3.21353 3.21353 4.07045 3.29679 3.29679 4.06034 4.06034 4.06034 1.48529 2.39336 2.40454 1.57080 2.35595 2.35595 1.68930 2.29694 2.29694 1.68930 2.29694 2.29694 1.62331 2.32994 2.32994 1.62331 2.32994 2.32994 1.48529 2.39336 2.40454 1.57080 2.35595 2.35595 1.57080 2.35595 1.48529 2.39336 2.40454 2.35595 1.57080 2.35595 1.48529 2.39336 2.40454 2.35595 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.11036 3.11036 0.00000 0.00000 3.11036 -3.11036 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 3.11036 -3.11036 0.00000 0.00000 -3.11036 3.11036 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 3.11764 3.21353 3.29679 3.29679 4.06034 3.11764 3.11764 3.11764 3.95878 3.21353 3.21353 3.21353 4.07045 3.29679 3.29679 4.06034 4.06034 4.06034 1.48528 2.39336 2.40454 1.57080 2.35595 2.35595 1.68931 2.29694 2.29694 1.68931 2.29694 2.29694 1.62331 2.32994 2.32994 1.62331 2.32994 2.32994 1.48528 2.39336 2.40454 1.57080 2.35595 2.35595 1.57080 2.35595 1.48528 2.39336 2.40454 2.35595 1.57080 2.35595 1.48528 2.39336 2.40454 2.35595 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.11036 3.11036 0.00000 0.00000 3.11036 -3.11036 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 3.11036 -3.11036 0.00000 0.00000 -3.11036 3.11036 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.295021e-12 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 7 4 5 6 12 4 5 6 9 5 6 11 10 8 1.6498 1.7005 1.7446 1.7446 2.1486 1.6498 1.6498 1.6498 2.0949 1.7005 1.7005 1.7005 2.154 1.7446 1.7446 2.1486 2.1486 2.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 7 7 4 12 12 6 12 12 4 9 9 6 9 9 3 11 11 6 11 11 4 10 3 10 10 10 4 8 3 8 8 8 85.1006 137.1293 137.7702 90.0 134.986 134.986 96.79 131.605 131.605 96.79 131.605 131.605 93.0089 133.4956 133.4956 93.0089 133.4956 133.4956 85.1006 137.1293 137.7702 90.0 134.986 134.986 90.0 134.986 85.1006 137.1293 137.7702 134.986 90.0 134.986 85.1006 137.1293 137.7702 134.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 7 7 6 6 7 7 5 5 7 7 1 1 12 12 6 6 12 12 5 5 12 12 1 1 9 9 6 6 9 9 5 5 9 9 6 6 11 11 5 5 11 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 12 4 12 4 9 4 9 4 10 4 10 4 8 4 8 3 11 3 11 3 10 3 10 3 8 3 8 2 11 2 11 2 10 2 10 2 8 2 8 1 10 1 10 1 8 1 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 378 156 252 252 A1 A2 B1 B2 288 132 201 201 A1 A2 B1 B2 822 1573 1038 87 87 1689.8581786696 12 12 6 4.00e+00 60 F 0.000000 1.649784 0.000000 1.700528 2.265913 0.000000 2.467219 1.649784 1.700528 0.000000 1.744587 1.649784 1.700528 1.744587 0.000000 1.744587 1.649784 1.700528 1.744587 2.467219 0.000000 2.148641 3.540387 3.594362 4.615580 3.600017 3.600017 0.000000 3.600017 3.540387 3.594362 3.600017 4.615580 2.148641 4.782484 0.000000 3.545960 4.419903 2.153990 3.545960 3.545960 3.545960 4.775557 4.775557 0.000000 3.600017 3.540387 3.594362 3.600017 2.148641 4.615580 4.782484 6.763454 4.775557 0.000000 4.615580 3.540387 3.594362 2.148641 3.600017 3.600017 6.763454 4.782484 4.775557 4.782484 0.000000 3.420532 2.094894 4.360807 3.420532 3.420532 3.420532 4.616680 4.616680 6.514798 4.616680 4.616680 0.000000 ArB6I5(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;; 0.1080926 0.1080926 0.0860661 (A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B1) (A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) 1 -2166.02643998 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 3.05D-13 4.76D-09 XBig12= 3.40D+02 8.09D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.05D-13 4.76D-09 XBig12= 7.79D+01 1.84D+00. 21 vectors produced by pass 2 Test12= 3.05D-13 4.76D-09 XBig12= 7.35D+00 3.12D-01. 21 vectors produced by pass 3 Test12= 3.05D-13 4.76D-09 XBig12= 7.99D-01 1.57D-01. 21 vectors produced by pass 4 Test12= 3.05D-13 4.76D-09 XBig12= 6.67D-02 3.42D-02. 21 vectors produced by pass 5 Test12= 3.05D-13 4.76D-09 XBig12= 1.55D-03 6.49D-03. 21 vectors produced by pass 6 Test12= 3.05D-13 4.76D-09 XBig12= 4.42D-05 7.70D-04. 21 vectors produced by pass 7 Test12= 3.05D-13 4.76D-09 XBig12= 5.32D-07 1.08D-04. 17 vectors produced by pass 8 Test12= 3.05D-13 4.76D-09 XBig12= 4.07D-09 8.17D-06. 6 vectors produced by pass 9 Test12= 3.05D-13 4.76D-09 XBig12= 3.42D-11 7.92D-07. 3 vectors produced by pass 10 Test12= 3.05D-13 4.76D-09 XBig12= 3.29D-13 8.70D-08. 1 vectors produced by pass 11 Test12= 3.05D-13 4.76D-09 XBig12= 3.77D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 195 with 21 vectors. Isotropic polarizability for W= 0.000000 277.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 B B B B B B I I I I I Ar 0.127767 -0.402982 0.119563 0.127767 0.127767 0.127767 -0.270752 -0.270752 -0.279683 -0.270752 -0.270752 0.135041 -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 I I I I I Ar 0.127767 -0.402982 0.119563 0.127767 0.127767 0.127767 -0.270752 -0.270752 -0.279683 -0.270752 -0.270752 0.135041 -1.00000 288.373 0.000 288.373 -0.000 -0.000 255.630 464.438 0.000 464.438 0.000 -0.000 446.649 -0.0009 -0.0008 -0.0006 3.1723 3.1723 3.1912 28.8947 28.8947 30.6000 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|B2|E|E|A1|E|E|A1|A1|B2|A1|E|E|A2|E|E|E|E|B2|B1|E|E|A1|B2|A1|E|E|A1 28.8947 28.8947 30.6000 38.1724 44.6500 44.6500 56.7626 57.7518 57.7518 134.0418 153.0517 155.6172 298.5355 354.0407 354.0407 359.2092 370.1779 370.1779 449.3194 449.3194 505.1019 668.2806 759.2587 759.2587 786.1915 984.3817 1053.5420 1115.3037 1115.3037 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41.57 44.03 54.92 64.24 64.24 81.67 83.09 83.09 192.86 220.21 223.90 429.53 509.39 509.39 516.82 532.60 532.60 646.47 646.47 726.73 961.51 1092.40 1092.40 1131.15 1416.31 1515.81 1604.67 1604.67 1682.00 0.029050 0.044912 0.045856 -0.023212 -2165.997390 -2165.981528 -2165.980583 -2166.049652 28.183 47.372 145.367 0.000 0.000 0.000 0.889 2.981 45.686 0.889 2.981 34.257 26.405 41.410 65.424 1 0.593 1.984 5.904 2 0.593 1.984 5.904 3 0.594 1.984 5.790 4 0.594 1.982 5.352 5 0.595 1.980 5.041 6 0.595 1.980 5.041 7 0.596 1.975 4.567 8 0.596 1.974 4.533 9 0.596 1.974 4.533 10 0.613 1.919 2.887 11 0.619 1.899 2.634 12 0.620 1.896 2.602 13 0.692 1.676 1.425 14 0.730 1.567 1.148 15 0.730 1.567 1.148 16 0.734 1.556 1.126 17 0.742 1.533 1.079 18 0.742 1.533 1.079 19 0.808 1.362 0.798 20 0.808 1.362 0.798 21 0.860 1.239 0.645 0.475061e+11 10.676750 24.584125 0.109310e+25 24.038659 55.351059 0.876586e-05 -5.057206 -11.644646 1 0.716592e+01 0.855272 1.969336 2 0.716592e+01 0.855272 1.969336 3 0.676589e+01 0.830325 1.911893 4 0.542098e+01 0.734078 1.690276 5 0.463213e+01 0.665780 1.533016 6 0.463213e+01 0.665780 1.533016 7 0.363934e+01 0.561022 1.291802 8 0.357661e+01 0.553471 1.274415 9 0.357661e+01 0.553471 1.274415 10 0.151934e+01 0.181656 0.418278 11 0.132366e+01 0.121776 0.280401 12 0.130085e+01 0.114227 0.263016 13 0.637556e+00 -0.195482 -0.450114 14 0.519753e+00 -0.284203 -0.654402 15 0.519753e+00 -0.284203 -0.654402 16 0.510529e+00 -0.291979 -0.672307 17 0.491755e+00 -0.308252 -0.709776 18 0.491755e+00 -0.308252 -0.709776 19 0.381870e+00 -0.418084 -0.962674 20 0.381870e+00 -0.418084 -0.962674 21 0.323909e+00 -0.489577 -1.127292 0.201699e+09 8.304704 19.122288 1 0.768334e+01 0.885550 2.039055 2 0.768334e+01 0.885550 2.039055 3 0.728434e+01 0.862390 1.985726 4 0.594399e+01 0.774078 1.782380 5 0.515903e+01 0.712568 1.640749 6 0.515903e+01 0.712568 1.640749 7 0.417352e+01 0.620503 1.428761 8 0.411139e+01 0.613988 1.413761 9 0.411139e+01 0.613988 1.413761 10 0.209950e+01 0.322116 0.741700 11 0.191495e+01 0.282157 0.649690 12 0.189363e+01 0.277295 0.638496 13 0.131023e+01 0.117348 0.270205 14 0.122121e+01 0.086790 0.199842 15 0.122121e+01 0.086790 0.199842 16 0.121459e+01 0.084430 0.194407 17 0.120130e+01 0.079652 0.183405 18 0.120130e+01 0.079652 0.183405 19 0.112915e+01 0.052750 0.121462 20 0.112915e+01 0.052750 0.121462 21 0.109575e+01 0.039711 0.091438 0.100000e+01 0.000000 0.000000 0.792062e+09 8.898759 20.490150 0.684220e+07 6.835196 15.738620 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -4.7428 4.7428 -213.6730 -213.6730 -183.6189 0.0000 -0.0000 -0.0000 -10.0180 -10.0180 20.0361 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -35.1052 -0.0000 0.0000 27.3272 -0.0000 -0.0000 27.3272 -0.0000 -4393.0931 -4393.0931 -2664.5656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1447.6195 -1212.8323 -1212.8323 -0.0000 -0.0000 0.0000 (A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B1) 0 1-A1 -2166.02644 2.006E-9 3.925E-7 0.0290497 0.0449123 -2165.9815277 -2165.9805835 -2166.0496519 -7.448157,-7.448157,14.896314,0.,0.,0. C04V [C4(Ar1B1B1I1),2SGV(B2I2)] 0. 0. -1.8659645 -0.2904441 0. 0. 0. 0.8623962 -0.0177045 0. -0.0359631 -0.2366051 -0.171428 0. 0. 0. -0.171428 0. 0. 0. 1.1024734 -0.3533199 0. 0. 0. -0.3533199 0. 0. 0. 0.7461297 -0.2904441 0. 0. 0. 0.8623962 0.0177045 0. 0.0359631 -0.2366051 0.8623962 0. 0.0177045 0. -0.2904441 0. 0.0359631 0. -0.2366051 0.8623962 0. -0.0177045 0. -0.2904441 0. -0.0359631 0. -0.2366051 -0.1390148 0. 0. 0. -0.6932637 0.0372577 0. 0.0323254 -0.1663898 -0.6932637 0. 0.0372577 0. -0.1390148 0. 0.0323254 0. -0.1663898 -0.1399566 0. 0. 0. -0.1399566 0. 0. 0. -0.5684565 -0.6932637 0. -0.0372577 0. -0.1390148 0. -0.0323254 0. -0.1663898 -0.1390148 0. 0. 0. -0.6932637 -0.0372577 0. -0.0323254 -0.1663898 0.1853573 0. 0. 0. 0.1853573 0. 0. 0. -0.668167 288.3732684|0.|288.3732684|0.|0.|255.6296465 0.000000000 -0.000000179 -0.000000479 0.000000000 -0.000000000 0.000002028 0.000000000 0.000000000 -0.000000533 0.000000000 0.000000179 -0.000000479 0.000000179 0.000000000 -0.000000479 -0.000000179 0.000000000 -0.000000479 -0.000000000 0.000000095 0.000000015 0.000000095 -0.000000000 0.000000015 -0.000000000 -0.000000000 0.000000144 -0.000000095 -0.000000000 0.000000015 0.000000000 -0.000000095 0.000000015 -0.000000000 0.000000000 0.000000217 739.3363499999999 AuxInfo=1/0/N:12,2,1,5,6,4,3,7,10,8,11,9/E:(3,4,5,6)(8,9,10,11)/CRV:2.5,3.5,4.5,5.5,6.5,7.5/rA:12B5B5B5B5B5B5IIIIIAr/rB:s1;s1;s2s3;s1s2s3s4;s1s2s3s4;s1;s6;s3;s5;s4;s2;/rC:;;;;;;;;;;;;