Gaussian 16 GINC-CINQUIMA02 USER100 ts ES64L-G16RevA.03 26-Oct-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 69 69 C1[X(C12AuCl4F6I2)] C1[X(C12AuCl4F6I2)] RwB97XD Gen FTS # opt=(calcfc,ts,noeigentest) freq wb97xd/gen pseudo=read 850.7063091999996 -1 1 AuxInfo=1/1/N:6,7,8,11,9,10,1,2,3,4,5;13,14,15,16,17,18,22,23,20,19,21;12;24;25/E:2*(2,3)(4,5)(7,8)(9,10);;;/CRV:2*1.2,2.3,3.3,4.3,5.3,6.3;;;/rA:25ClClFFFC3C3C3C3C3C3AuC3C3C3C3C3C3FFFClClII/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s13;s13;s14;s15;s16s17;s15;s14;s18;s16;s17;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TS1-RR-cis-AuRf2I2-Gas-Phase.log nprocshared=30 mem=108GB # opt=(calcfc,ts,noeigentest) freq wb97xd/gen pseudo=read 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-58,140=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=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 9 7 8 10 7 8 12 11 9 10 11 13 24 25 14 15 16 20 17 19 18 22 18 23 21 1.7273 1.7272 1.3311 1.3274 1.3245 1.4058 1.4001 2.1333 1.3885 1.389 1.3887 1.3892 2.1333 2.7857 2.7857 1.4001 1.4058 1.389 1.3274 1.3885 1.3311 1.3887 1.7272 1.3892 1.7273 1.3245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 6 13 13 24 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 24 25 24 25 25 14 15 15 16 20 20 17 19 19 18 22 22 18 23 23 17 21 21 115.3796 109.2266 126.8888 119.9118 116.9854 122.9828 119.5234 117.2873 123.1692 120.6863 120.3393 118.9738 119.7934 119.8128 120.3892 120.7398 120.2086 119.0242 52.8427 102.9405 154.7686 154.7647 102.9436 101.8868 126.8918 109.2239 115.3794 123.1692 119.5235 117.2872 122.983 119.9119 116.9851 118.9739 120.6864 120.3392 119.0241 120.7399 120.2087 120.3892 119.7933 119.8128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 12 12 7 7 12 12 7 7 7 8 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 9 6 6 24 24 25 25 12 12 15 15 12 12 14 14 13 13 20 20 13 13 19 19 14 14 22 22 15 15 23 23 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 11 3 11 4 9 4 9 13 24 25 13 24 25 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 7 14 15 14 15 14 15 16 20 16 20 17 19 17 19 18 22 18 22 18 23 18 23 17 21 17 21 16 21 16 21 172.759 -3.1362 22.4071 -153.4881 -178.638 3.0414 -34.37 147.3094 -117.4411 70.4932 -99.053 96.5318 -75.5338 114.9199 3.3759 -174.7265 179.3833 1.281 0.2812 -179.4477 178.6369 -1.092 0.0769 179.2891 179.8067 -0.981 1.9855 -179.9018 -177.2266 0.886 96.5295 -117.4435 114.9238 -99.0492 -75.5398 70.4873 147.3085 -34.3708 3.0412 -178.6381 -153.4889 22.4062 -3.1358 172.7594 -1.0923 178.6367 -179.448 0.2809 1.2808 179.3827 -174.7266 3.3753 -0.9805 179.8073 179.2896 0.0774 0.8857 -179.9022 -177.2265 1.9855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07918 0.00334 0.00673 0.01377 0.01760 0.01788 0.01844 0.01909 0.02059 0.02060 0.02477 0.02543 0.02584 0.02633 0.02658 0.03157 0.03194 0.03347 0.03419 0.03514 0.03519 0.03583 0.05189 0.06212 0.06642 0.07231 0.08112 0.10874 0.13165 0.16585 0.17294 0.17449 0.17701 0.18470 0.18950 0.19083 0.19260 0.20566 0.20799 0.21921 0.22208 0.22247 0.24482 0.24952 0.26497 0.28634 0.29807 0.30009 0.30550 0.30743 0.30778 0.35891 0.39114 0.40746 0.40957 0.44162 0.45391 0.45724 0.46686 0.48297 0.49181 0.50599 0.50839 0.51397 0.51907 0.52093 0.54867 0.55078 0.63821 4.575951423e-11 0.00000000e+00 Linear search 1 2 0.00009382 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.34083 3.34298 2.51634 2.51747 2.51612 2.66280 2.64855 4.08179 2.61950 2.62093 2.61927 2.62095 4.08179 5.16447 5.16447 2.64855 2.66280 2.62093 2.51747 2.61950 2.51634 2.61927 3.34298 2.62095 3.34083 2.51612 2.00543 1.88368 2.22960 2.09030 2.04506 2.14565 2.08504 2.04691 2.15073 2.10323 2.09271 2.08719 2.09727 2.09870 2.08721 2.10436 2.08933 2.08902 0.88967 1.73955 2.61091 2.61091 1.73955 1.92675 2.22960 1.88368 2.00543 2.15073 2.08504 2.04691 2.14565 2.09030 2.04506 2.08719 2.10323 2.09271 2.08902 2.10436 2.08933 2.08721 2.09727 2.09870 3.01759 -0.05097 0.41242 -2.65615 -3.13041 0.04651 -0.65113 2.52579 -2.05608 1.23998 -1.75173 1.71190 -1.27522 2.01626 0.06280 -3.04561 3.13314 0.02473 0.00893 -3.12277 3.11592 -0.01578 -0.00051 3.13739 3.13125 -0.01404 0.03885 -3.13564 -3.09905 0.00965 1.71190 -2.05608 2.01626 -1.75173 -1.27522 1.23998 2.52579 -0.65113 0.04651 -3.13041 -2.65615 0.41242 -0.05097 3.01759 -0.01578 3.11592 -3.12277 0.00893 0.02473 3.13314 -3.04561 0.06280 -0.01404 3.13125 3.13739 -0.00051 0.00965 -3.13564 -3.09905 0.03885 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 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00004 0.00002 -0.00005 0.00001 -0.00002 -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 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00005 -0.00004 -0.00005 -0.00013 -0.00019 -0.00002 -0.00010 -0.00016 -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 -0.00002 -0.00005 -0.00016 -0.00019 -0.00010 -0.00013 -0.00004 -0.00005 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -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 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00004 0.00002 -0.00005 0.00001 -0.00002 -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 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00005 -0.00004 -0.00005 -0.00013 -0.00019 -0.00002 -0.00010 -0.00016 -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 -0.00002 -0.00005 -0.00016 -0.00019 -0.00010 -0.00013 -0.00004 -0.00005 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -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 3.34085 3.34300 2.51634 2.51747 2.51612 2.66280 2.64855 4.08178 2.61950 2.62093 2.61927 2.62095 4.08178 5.16448 5.16448 2.64855 2.66280 2.62093 2.51747 2.61950 2.51634 2.61927 3.34300 2.62095 3.34085 2.51612 2.00542 1.88366 2.22961 2.09030 2.04506 2.14565 2.08504 2.04690 2.15073 2.10323 2.09271 2.08720 2.09727 2.09870 2.08721 2.10436 2.08933 2.08902 0.88968 1.73956 2.61095 2.61095 1.73956 1.92670 2.22961 1.88366 2.00542 2.15073 2.08504 2.04690 2.14565 2.09030 2.04506 2.08720 2.10323 2.09271 2.08902 2.10436 2.08933 2.08721 2.09727 2.09870 3.01760 -0.05097 0.41245 -2.65612 -3.13042 0.04651 -0.65117 2.52575 -2.05614 1.23985 -1.75193 1.71188 -1.27532 2.01609 0.06279 -3.04561 3.13313 0.02472 0.00894 -3.12277 3.11592 -0.01579 -0.00051 3.13739 3.13125 -0.01403 0.03885 -3.13564 -3.09905 0.00965 1.71188 -2.05614 2.01609 -1.75193 -1.27532 1.23985 2.52575 -0.65117 0.04651 -3.13042 -2.65612 0.41245 -0.05096 3.01760 -0.01579 3.11592 -3.12277 0.00894 0.02472 3.13313 -3.04561 0.06279 -0.01403 3.13125 3.13739 -0.00051 0.00965 -3.13564 -3.09905 0.03885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000458 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.223977e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 9 7 8 10 7 8 12 11 9 10 11 13 24 25 14 15 16 20 17 19 18 22 18 23 21 1.7679 1.769 1.3316 1.3322 1.3315 1.4091 1.4016 2.16 1.3862 1.3869 1.3861 1.3869 2.16 2.7329 2.7329 1.4016 1.4091 1.3869 1.3322 1.3862 1.3316 1.3861 1.769 1.3869 1.7679 1.3315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 6 13 13 24 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 24 25 24 25 25 14 15 15 16 20 20 17 19 19 18 22 22 18 23 23 17 21 21 114.9024 107.9268 127.7466 119.7653 117.1731 122.9365 119.4639 117.2791 123.2277 120.5064 119.9037 119.5874 120.1646 120.2467 119.5884 120.5707 119.7101 119.692 50.9744 99.6686 149.5943 149.5944 99.6686 110.3947 127.7466 107.9268 114.9024 123.2277 119.4639 117.2791 122.9365 119.7653 117.1731 119.5874 120.5064 119.9037 119.692 120.5707 119.7101 119.5884 120.1646 120.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 12 12 7 7 12 12 7 7 7 8 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 9 6 6 24 24 25 25 12 12 15 15 12 12 14 14 13 13 20 20 13 13 19 19 14 14 22 22 15 15 23 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 11 3 11 4 9 4 9 13 24 25 13 24 25 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 7 14 15 14 15 14 15 16 20 16 20 17 19 17 19 18 22 18 22 18 23 18 23 17 21 17 21 16 21 16 172.8954 -2.9205 23.6299 -152.186 -179.3592 2.6649 -37.3068 144.7173 -117.805 71.0455 -100.3668 98.0848 -73.0647 115.523 3.598 -174.5004 179.5155 1.4171 0.5117 -178.9214 178.5289 -0.9043 -0.0293 179.7592 179.4073 -0.8042 2.226 -179.659 -177.5623 0.5526 98.0848 -117.805 115.523 -100.3668 -73.0646 71.0456 144.7173 -37.3068 2.6649 -179.3592 -152.186 23.6299 -2.9205 172.8954 -0.9043 178.5289 -178.9214 0.5117 1.4171 179.5155 -174.5004 3.598 -0.8042 179.4073 179.7592 -0.0293 0.5526 -179.659 -177.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 5 9 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 79 19 G and up 1 2 2 2 2 622.6287956 136.2843607 33.1549781 9.9894895 3.0481312 -60.00000000 -555.52923120 -168.00197850 -63.03998750 -4.25166810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 194.7374304 351.5327447 122.3270402 32.0914617 5.2451812 4.4916223 3.00000000 38.60208800 864.83707270 374.99355200 289.79101000 -152.45327730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 420.6158801 109.4417815 34.1714280 5.9879750 2.00000000 73.88856250 326.67298720 126.58145910 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 219.2666158 122.7297786 63.1063369 18.3684520 4.4972844 3.00000000 55.67931490 449.19873350 215.02690910 64.08409950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 108.5506037 56.4795527 29.2069159 9.5440543 2.8965118 4.00000000 51.80653350 231.21831130 119.00473860 15.34241880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 9 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 17 No pseudopotential on this center. 23 17 No pseudopotential on this center. 24 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 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0.50484 0.50757 0.51609 0.51956 0.53316 0.54012 0.54232 0.55634 0.56125 0.56288 0.56496 0.57438 0.57667 0.57939 0.57966 0.59115 0.59205 0.59641 0.60003 0.60327 0.60625 0.61272 0.62037 0.62277 0.62384 0.64358 0.64939 0.65603 0.65906 0.67015 0.67337 0.67999 0.69434 0.69760 0.69782 0.71827 0.72551 0.73356 0.75042 0.75643 0.75892 0.76638 0.77853 0.79067 0.79537 0.79664 0.80921 0.80943 0.81098 0.81658 0.81771 0.82467 0.83677 0.87277 0.88681 0.89969 0.92259 0.93067 0.94328 0.94756 0.95068 0.95642 0.96464 1.00308 1.01722 1.01895 1.02645 1.03871 1.04471 1.07380 1.09877 1.10929 1.11607 1.15470 1.16033 1.19474 1.23856 1.25129 1.29820 1.30503 1.32783 1.34186 1.34418 1.36066 1.36315 1.37663 1.37969 1.39010 1.39749 1.39853 1.42128 1.43016 1.44170 1.46865 1.48398 1.49791 1.51251 1.52385 1.52976 1.53163 1.54961 1.57387 1.58179 1.60751 1.62718 1.67423 1.67692 1.69286 1.69792 1.70196 1.71649 1.73065 1.74014 1.75792 1.76062 1.77936 1.82443 1.84090 1.84393 1.86087 1.86859 1.87979 1.88255 1.89211 1.91350 1.92838 1.92920 1.94162 2.05992 2.14201 2.14838 2.15102 2.15278 2.17040 2.18152 2.19110 2.19276 2.20885 2.23650 2.23807 2.24343 2.26722 2.27344 2.28615 2.30517 2.31226 2.33275 2.35868 2.37983 2.39154 2.41423 2.42429 2.43777 2.51185 2.53709 2.54232 2.56646 2.57277 2.57706 2.61797 2.63533 2.68204 2.70340 2.71660 2.74442 2.74935 2.77408 2.80760 2.81219 2.82427 2.84255 2.86789 2.88004 2.90234 2.93299 2.97500 3.18042 3.18285 3.37145 3.40285 7.61961 11.93187 12.77012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F F F C C C C C C Au C C C C C C F F F Cl Cl I I 0.194519 0.187932 -0.182159 -0.195132 -0.202609 -0.332737 0.443708 0.381006 -0.464768 0.406586 -0.458342 0.105955 -0.332716 0.380986 0.443712 -0.464769 -0.458342 0.406586 -0.182155 -0.195133 -0.202609 0.187932 0.194523 -0.330992 -0.330980 -1.00000 -0.0001 -8.4461 0.0001 8.4461 -250.2197 -257.6545 -229.5274 -0.0002 1.7411 -0.0001 -4.4192 -11.8540 16.2731 -0.0002 1.7411 -0.0001 0.0144 362.3878 -0.0112 0.0007 161.5638 -0.0050 0.0051 150.9378 -0.0007 4.6850 -8650.6801 -7038.3024 -3273.4323 0.0030 -99.9653 0.0410 -0.0141 -79.8140 -0.0115 -2814.0982 -1962.6255 -1703.5174 0.0065 7.3839 0.0031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850.7063091999996 AuxInfo=1/1/N:6,13,9,11,16,17,8,7,14,15,10,18,2,1,22,23,4,3,20,19,5,21;12;24;25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;;/rA:25ClClFFFCC3C3C3C3C3AuCC3C3C3C3C3FFFClClII/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s6s12;s13;s13;s14;s15;s16s17;s15;s14;s18;s16;s17;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.459557 0.000000 2.914285 5.853673 0.000000 5.854497 2.915462 4.721723 0.000000 2.959467 2.961823 4.675615 4.677447 0.000000 4.077635 4.073173 2.371009 2.361328 4.170925 0.000000 2.745852 4.526998 1.331592 3.600951 3.615812 1.409092 0.000000 4.523112 2.746641 3.598028 1.332187 3.614357 1.401553 2.369191 0.000000 4.024489 1.769027 4.085197 2.322061 2.355557 2.453220 2.757985 1.386935 0.000000 2.734867 2.737781 3.589676 3.591789 1.331472 2.839562 2.397862 2.396475 1.386058 0.000000 1.767890 4.027961 2.319599 4.087146 2.357302 2.455817 1.386180 2.755737 2.396496 1.386946 0.000000 5.518758 5.892661 2.947409 3.539688 6.147201 2.159992 2.919721 3.215030 4.431174 4.837984 4.219216 0.000000 5.514628 5.310287 3.271558 2.928685 5.783704 1.858931 2.869468 2.704755 3.943176 4.486254 4.056471 2.159992 0.000000 5.431543 6.021291 3.309730 4.046937 6.063703 2.704755 3.175590 3.619764 4.601766 4.862716 4.253087 3.215030 1.401553 0.000000 6.764619 5.466338 4.649554 2.763001 6.584371 2.869468 4.113783 3.175591 4.470083 5.329480 5.183976 2.919721 1.409092 2.369191 0.000000 6.536868 6.720334 4.636909 4.791633 6.981848 3.943176 4.470083 4.601766 5.520680 5.870662 5.405644 4.431174 2.453220 1.386935 2.757985 0.000000 7.689822 6.217008 5.680922 3.752739 7.439273 4.056471 5.183975 4.253088 5.405645 6.263035 6.169875 4.219216 2.455817 2.755737 1.386180 2.396496 0.000000 7.588604 6.803282 5.676113 4.665776 7.616132 4.486254 5.329480 4.862717 5.870662 6.499093 6.263035 4.837984 2.839562 2.396475 2.397862 1.386058 1.386946 0.000000 7.345271 5.417922 5.259509 2.514734 6.916544 3.271558 4.649555 3.309730 4.636910 5.676114 5.680922 2.947409 2.371009 3.598028 1.331592 4.085197 2.319599 3.589676 0.000000 4.562270 6.385503 2.514734 4.815241 5.781905 2.928684 2.763001 4.046936 4.791632 4.665775 3.752739 3.539688 2.361328 1.332187 3.600951 2.322061 4.087146 3.591789 4.721723 0.000000 8.703690 7.754020 6.916544 5.781906 8.652559 5.783704 6.584371 6.063703 6.981848 7.616132 7.439273 6.147201 4.170925 3.614357 3.615812 2.355557 2.357302 1.331472 4.675615 4.677447 0.000000 6.977496 7.932674 5.417922 6.385503 7.754020 5.310287 5.466337 6.021291 6.720334 6.803281 6.217007 5.892661 4.073173 2.746641 4.526998 1.769027 4.027961 2.737781 5.853673 2.915462 2.961823 0.000000 9.295832 6.977497 7.345271 4.562270 8.703690 5.514628 6.764619 5.431544 6.536869 7.588605 7.689822 5.518758 4.077635 4.523112 2.745852 4.024489 1.767890 2.734867 2.914285 5.854497 2.959467 5.459557 0.000000 5.760066 6.323562 4.017744 4.759382 6.328656 3.757292 4.003520 4.340079 5.075654 5.281221 4.790598 2.732918 4.724065 5.775228 5.374756 7.076280 6.749094 7.498092 4.947164 5.790864 8.815291 8.460940 7.825445 0.000000 7.825444 8.460940 4.947163 5.790865 8.815290 4.724065 5.374755 5.775228 7.076280 7.498091 6.749093 2.732918 3.757291 4.340078 4.003520 5.075653 4.790598 5.281221 4.017745 4.759381 6.328655 6.323561 5.760066 4.488124 0.000000 C12AuCl4F6I2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850.7063091999996 AuxInfo=1/1/N:6,13,9,11,16,17,8,7,14,15,10,18,2,1,22,23,4,3,20,19,5,21;12;24;25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;;/rA:25ClClFFFCC3C3C3C3C3AuCC3C3C3C3C3FFFClClII/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s6s12;s13;s13;s14;s15;s16s17;s15;s14;s18;s16;s17;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.0921329 0.0849519 0.0602975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 79. Keep R1 ints in memory in canonical form, NReq=2981493658. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 3.14D-14 1.28D-09 XBig12= 9.29D-02 5.95D-02. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.14D-14 1.28D-09 XBig12= 1.07D-02 2.13D-02. 72 vectors produced by pass 2 Test12= 3.14D-14 1.28D-09 XBig12= 2.78D-04 3.69D-03. 72 vectors produced by pass 3 Test12= 3.14D-14 1.28D-09 XBig12= 6.61D-06 4.74D-04. 72 vectors produced by pass 4 Test12= 3.14D-14 1.28D-09 XBig12= 7.85D-08 4.00D-05. 72 vectors produced by pass 5 Test12= 3.14D-14 1.28D-09 XBig12= 8.46D-10 3.37D-06. 72 vectors produced by pass 6 Test12= 3.14D-14 1.28D-09 XBig12= 7.48D-12 3.37D-07. 64 vectors produced by pass 7 Test12= 3.14D-14 1.28D-09 XBig12= 5.96D-14 3.53D-08. 4 vectors produced by pass 8 Test12= 3.14D-14 1.28D-09 XBig12= 3.91D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 572 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 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 17 17 9 9 9 6 6 6 6 6 6 79 6 6 6 6 6 6 9 9 9 17 17 53 53 -0.011163941 0.001690900 0.016030983 -0.005580828 0.010173511 -0.016592474 0.000074698 -0.001297737 0.000610934 0.001970112 -0.000281264 -0.003777218 -0.005909300 0.004803896 0.000022784 -0.006832874 -0.004558709 -0.001993406 -0.001000499 0.001373740 -0.001436763 -0.003204368 0.000532482 0.004939974 0.005975975 -0.009829148 0.017110600 0.005013588 -0.004693939 0.000057490 0.011694982 -0.000918288 -0.016518929 -0.000002802 -0.005512190 -0.000000279 0.006835059 -0.004558147 0.001991961 0.003205425 0.000531646 -0.004940244 0.000999266 0.001374488 0.001435916 -0.005975994 -0.009832877 -0.017109640 -0.011694937 -0.000916829 0.016518978 -0.005012728 -0.004693637 -0.000057035 -0.000075758 -0.001296223 -0.000610553 -0.001968959 -0.000280006 0.003777689 0.005908737 0.004804326 -0.000023352 0.005579864 0.010176179 0.016591892 0.011164240 0.001689587 -0.016030926 0.003942147 0.005759532 0.001131074 -0.003941106 0.005758707 -0.001129458 0.017110600 0.007177834 7 -3054.91625334 PT26535.400S 2022-10-26T14:42:03.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F F F C C C C C C Au C C C C C C F F F Cl Cl I I 0.194519 0.187932 -0.182159 -0.195132 -0.202609 -0.332737 0.443708 0.381006 -0.464768 0.406586 -0.458342 0.105955 -0.332716 0.380986 0.443712 -0.464769 -0.458342 0.406586 -0.182155 -0.195133 -0.202609 0.187932 0.194523 -0.330992 -0.330980 -1.00000 -101.65224 -101.65224 -101.64837 -101.64837 -24.79564 -24.79564 -24.78700 -24.78698 -24.77818 -24.77817 -10.35243 -10.35243 -10.34785 -10.34785 -10.34646 -10.34646 -10.31904 -10.31904 -10.31732 -10.31732 -10.30485 -10.30484 -9.53854 -9.53854 -9.53467 -9.53466 -7.28731 -7.28731 -7.28346 -7.28346 -7.27573 -7.27573 -7.27547 -7.27547 -7.27184 -7.27184 -7.27156 -7.27156 -4.21888 -2.35358 -2.34813 -2.33397 -1.30018 -1.30017 -1.29444 -1.29394 -1.28326 -1.28299 -0.96229 -0.95893 -0.92272 -0.92266 -0.89187 -0.87669 -0.81980 -0.79428 -0.78247 -0.78044 -0.70052 -0.67251 -0.66944 -0.66401 -0.61072 -0.61005 -0.60752 -0.60717 -0.60111 -0.59239 -0.55403 -0.54776 -0.54454 -0.54228 -0.52982 -0.52770 -0.52642 -0.50971 -0.50656 -0.50231 -0.49542 -0.49018 -0.47622 -0.47275 -0.46969 -0.43429 -0.42886 -0.42701 -0.42285 -0.41437 -0.41414 -0.40825 -0.40080 -0.39146 -0.38463 -0.38402 -0.37504 -0.35105 -0.34916 -0.34288 -0.34202 -0.34133 -0.33588 -0.33552 -0.33088 -0.30870 -0.29299 -0.26112 -0.25914 -0.25704 -0.24510 -0.19712 -0.19283 -0.18560 -0.18397 -0.17662 0.06739 0.07254 0.11283 0.11665 0.12247 0.13513 0.16440 0.18170 0.18180 0.18543 0.20065 0.21039 0.21413 0.25788 0.27467 0.28348 0.29077 0.31843 0.32003 0.34845 0.35398 0.35628 0.36550 0.38765 0.40658 0.42775 0.43343 0.45533 0.47511 0.48008 0.48750 0.49399 0.50562 0.50823 0.51594 0.51983 0.53395 0.54008 0.54188 0.55622 0.55629 0.56110 0.56280 0.57402 0.57442 0.57555 0.58170 0.59221 0.59325 0.59673 0.60199 0.60392 0.60622 0.60941 0.61624 0.61893 0.62189 0.64230 0.64361 0.65193 0.65393 0.66859 0.66938 0.68094 0.69137 0.70298 0.70522 0.71887 0.72917 0.73448 0.73731 0.75390 0.75569 0.76591 0.76850 0.79311 0.79607 0.80337 0.80644 0.80812 0.80993 0.81455 0.82093 0.82527 0.82779 0.87202 0.88783 0.90608 0.91212 0.93094 0.93855 0.94295 0.94529 0.95208 0.96953 0.99665 1.01808 1.02247 1.02950 1.04124 1.04210 1.07849 1.09520 1.11273 1.11703 1.15491 1.15973 1.19756 1.23994 1.25001 1.29618 1.30871 1.32929 1.34065 1.34778 1.35925 1.36166 1.37691 1.37942 1.38900 1.39529 1.40101 1.42345 1.43089 1.44257 1.46518 1.48447 1.49523 1.51137 1.52388 1.52588 1.53204 1.54772 1.57231 1.58423 1.60942 1.62556 1.67488 1.67535 1.69095 1.69472 1.70028 1.71480 1.73131 1.73896 1.74877 1.75822 1.76446 1.81596 1.83326 1.84365 1.85887 1.86676 1.87732 1.88267 1.88924 1.91515 1.92570 1.93265 1.94309 2.06187 2.14004 2.14700 2.15203 2.15252 2.16786 2.18248 2.19030 2.19463 2.21141 2.23733 2.23885 2.24519 2.26724 2.27331 2.28557 2.30418 2.31891 2.33221 2.35643 2.37880 2.39292 2.41591 2.43087 2.44158 2.51214 2.54126 2.54489 2.56910 2.57520 2.58282 2.61046 2.63519 2.68601 2.70474 2.71773 2.74706 2.75113 2.77680 2.81071 2.81809 2.82614 2.83703 2.87539 2.88015 2.90435 2.93259 2.98233 3.18199 3.18414 3.36894 3.40558 7.50309 12.05285 12.76851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F F F C C C C C C Au C C C C C C F F F Cl Cl I I 0.170967 0.163681 -0.180328 -0.198157 -0.205826 -0.306306 0.446305 0.373059 -0.437260 0.402916 -0.431601 0.063577 -0.306306 0.373059 0.446305 -0.437260 -0.431601 0.402916 -0.180328 -0.198157 -0.205826 0.163681 0.170967 -0.329239 -0.329239 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 317.738 0.001 304.521 17.364 0.006 296.264 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -7.7835 0.0000 7.7835 -252.3220 -256.0548 -230.6671 0.0000 1.9263 0.0000 -5.9740 -9.7069 15.6809 0.0000 1.9263 0.0000 -0.0000 366.2268 0.0000 0.0000 162.5104 0.0000 -0.0000 150.9997 0.0000 5.1281 -8819.2721 -6726.4964 -3324.3440 -0.0000 -120.0537 -0.0001 0.0000 -93.4193 0.0000 -2790.0392 -2003.3212 -1666.2106 -0.0000 3.8472 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3054.9162533 9.358E-9 2.146E-6 -4.4060514,-7.2168215,11.6228729,0.0000088,-1.6189521,0.0008363 C01 [X(C12Au1Cl4F6I2)] -0.000093 3.0622582 -0.0001439 -0.000003426 0.000000360 0.000004637 -0.000001713 0.000003305 -0.000005815 -0.000001031 -0.000001123 -0.000000373 -0.000001199 0.000001485 0.000000029 0.000000020 -0.000000105 -0.000000149 0.000002613 -0.000000688 0.000001459 -0.000000761 -0.000000514 -0.000000552 0.000000150 -0.000000823 -0.000000223 0.000001603 -0.000003179 0.000004916 0.000000110 0.000000189 0.000000214 0.000002613 -0.000000823 -0.000004253 -0.000000004 0.000004664 0.000000016 -0.000002614 -0.000000690 -0.000001467 -0.000000147 -0.000000820 0.000000227 0.000000756 -0.000000511 0.000000560 -0.000001604 -0.000003180 -0.000004916 -0.000002612 -0.000000822 0.000004254 -0.000000110 0.000000189 -0.000000213 0.000001016 -0.000001117 0.000000366 0.000001217 0.000001497 -0.000000032 -0.000000020 -0.000000105 0.000000149 0.000001713 0.000003306 0.000005815 0.000003427 0.000000361 -0.000004639 0.000000431 -0.000000426 0.000000563 -0.000000428 -0.000000429 -0.000000573 850.7063091999996 AuxInfo=1/1/N:6,13,9,11,16,17,8,7,14,15,10,18,2,1,22,23,4,3,20,19,5,21;12;24;25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;;/rA:25ClClFFFCC3C3C3C3C3AuCC3C3C3C3C3FFFClClII/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s6s12;s13;s13;s14;s15;s16s17;s15;s14;s18;s16;s17;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CINQUIMA02 USER100 ts ES64L-G16RevA.03 69 C1[X(C12AuCl4F6I2)] RwB97XD Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBasFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850.7063091999996 AuxInfo=1/1/N:6,13,9,11,16,17,8,7,14,15,10,18,2,1,22,23,4,3,20,19,5,21;12;24;25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;;/rA:25ClClFFFCC3C3C3C3C3AuCC3C3C3C3C3FFFClClII/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s6s12;s13;s13;s14;s15;s16s17;s15;s14;s18;s16;s17;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; ts 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 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 9 7 8 10 7 8 12 11 9 10 11 13 24 25 14 15 16 20 17 19 18 22 18 23 21 1.7679 1.769 1.3316 1.3322 1.3315 1.4091 1.4016 2.16 1.3862 1.3869 1.3861 1.3869 2.16 2.7329 2.7329 1.4016 1.4091 1.3869 1.3322 1.3862 1.3316 1.3861 1.769 1.3869 1.7679 1.3315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 6 13 13 24 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 24 25 24 25 25 14 15 15 16 20 20 17 19 19 18 22 22 18 23 23 17 21 21 114.9024 107.9268 127.7466 119.7653 117.1731 122.9365 119.4639 117.2791 123.2277 120.5064 119.9037 119.5874 120.1646 120.2467 119.5884 120.5707 119.7101 119.692 50.9744 99.6686 149.5943 149.5944 99.6686 110.3947 127.7466 107.9268 114.9024 123.2277 119.4639 117.2791 122.9365 119.7653 117.1731 119.5874 120.5064 119.9037 119.692 120.5707 119.7101 119.5884 120.1646 120.2467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 12 12 7 7 12 12 7 7 7 8 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 9 6 6 24 24 25 25 12 12 15 15 12 12 14 14 13 13 20 20 13 13 19 19 14 14 22 22 15 15 23 23 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 11 3 11 4 9 4 9 13 24 25 13 24 25 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 7 14 15 14 15 14 15 16 20 16 20 17 19 17 19 18 22 18 22 18 23 18 23 17 21 17 21 16 21 16 21 172.8954 -2.9205 23.6299 -152.186 -179.3592 2.6649 -37.3068 144.7173 -117.805 71.0455 -100.3668 98.0848 -73.0647 115.523 3.598 -174.5004 179.5155 1.4171 0.5117 -178.9214 178.5289 -0.9043 -0.0293 179.7592 179.4073 -0.8042 2.226 -179.659 -177.5623 0.5526 98.0848 -117.805 115.523 -100.3668 -73.0646 71.0456 144.7173 -37.3068 2.6649 -179.3592 -152.186 23.6299 -2.9205 172.8954 -0.9043 178.5289 -178.9214 0.5117 1.4171 179.5155 -174.5004 3.598 -0.8042 179.4073 179.7592 -0.0293 0.5526 -179.659 -177.5623 2.226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.07740 0.00393 0.01016 0.01553 0.01735 0.01820 0.01842 0.01972 0.02059 0.02081 0.02422 0.02456 0.02497 0.02523 0.02976 0.03037 0.03145 0.03396 0.03453 0.03548 0.03568 0.03596 0.05426 0.06336 0.07020 0.07646 0.08922 0.10407 0.13007 0.15928 0.16342 0.16502 0.16766 0.17889 0.19006 0.19114 0.19479 0.19989 0.20198 0.21096 0.21385 0.21420 0.23744 0.24785 0.26110 0.26728 0.26891 0.26946 0.27864 0.28966 0.31385 0.35812 0.38919 0.40329 0.40347 0.43315 0.44165 0.45804 0.46276 0.47625 0.48975 0.50471 0.50580 0.51449 0.51469 0.52097 0.54760 0.54961 0.69865 A19 A21 A22 R13 R8 1 0.41737 0.29528 0.29528 -0.24770 -0.24770 D38 D7 D8 D37 A24 Angle between quadratic step and forces= 71.61 degrees. 1 2 0.00007379 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.34083 3.34298 2.51634 2.51747 2.51612 2.66280 2.64855 4.08179 2.61950 2.62093 2.61927 2.62095 4.08179 5.16447 5.16447 2.64855 2.66280 2.62093 2.51747 2.61950 2.51634 2.61927 3.34298 2.62095 3.34083 2.51612 2.00543 1.88368 2.22960 2.09030 2.04506 2.14565 2.08504 2.04691 2.15073 2.10323 2.09271 2.08719 2.09727 2.09870 2.08721 2.10436 2.08933 2.08902 0.88967 1.73955 2.61091 2.61091 1.73955 1.92675 2.22960 1.88368 2.00543 2.15073 2.08504 2.04691 2.14565 2.09030 2.04506 2.08719 2.10323 2.09271 2.08902 2.10436 2.08933 2.08721 2.09727 2.09870 3.01759 -0.05097 0.41242 -2.65615 -3.13041 0.04651 -0.65113 2.52579 -2.05608 1.23998 -1.75173 1.71190 -1.27522 2.01626 0.06280 -3.04561 3.13314 0.02473 0.00893 -3.12277 3.11592 -0.01578 -0.00051 3.13739 3.13125 -0.01404 0.03885 -3.13564 -3.09905 0.00965 1.71190 -2.05608 2.01626 -1.75173 -1.27522 1.23998 2.52579 -0.65113 0.04651 -3.13041 -2.65615 0.41242 -0.05097 3.01759 -0.01578 3.11592 -3.12277 0.00893 0.02473 3.13314 -3.04561 0.06280 -0.01404 3.13125 3.13739 -0.00051 0.00965 -3.13564 -3.09905 0.03885 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 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00002 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 0.00001 0.00002 0.00004 0.00004 0.00002 -0.00005 0.00001 -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 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00009 -0.00013 -0.00001 -0.00007 -0.00011 -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 -0.00001 -0.00004 -0.00011 -0.00013 -0.00007 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 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 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00002 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 0.00001 0.00002 0.00004 0.00004 0.00002 -0.00005 0.00001 -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 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00009 -0.00013 -0.00001 -0.00007 -0.00011 -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 -0.00001 -0.00004 -0.00011 -0.00013 -0.00007 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 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 3.34085 3.34301 2.51634 2.51747 2.51612 2.66280 2.64855 4.08177 2.61950 2.62093 2.61927 2.62095 4.08177 5.16448 5.16448 2.64855 2.66280 2.62093 2.51747 2.61950 2.51634 2.61927 3.34301 2.62095 3.34085 2.51612 2.00542 1.88366 2.22961 2.09030 2.04506 2.14565 2.08504 2.04690 2.15073 2.10323 2.09271 2.08720 2.09727 2.09870 2.08721 2.10436 2.08933 2.08902 0.88968 1.73957 2.61095 2.61095 1.73957 1.92670 2.22961 1.88366 2.00542 2.15073 2.08504 2.04690 2.14565 2.09030 2.04506 2.08720 2.10323 2.09271 2.08902 2.10436 2.08933 2.08721 2.09727 2.09870 3.01760 -0.05096 0.41245 -2.65611 -3.13042 0.04650 -0.65117 2.52575 -2.05612 1.23989 -1.75186 1.71189 -1.27529 2.01615 0.06279 -3.04561 3.13313 0.02472 0.00894 -3.12276 3.11592 -0.01578 -0.00051 3.13739 3.13125 -0.01403 0.03885 -3.13564 -3.09905 0.00965 1.71189 -2.05612 2.01615 -1.75186 -1.27529 1.23989 2.52575 -0.65117 0.04650 -3.13042 -2.65611 0.41245 -0.05096 3.01760 -0.01578 3.11592 -3.12276 0.00894 0.02472 3.13313 -3.04561 0.06279 -0.01403 3.13125 3.13739 -0.00051 0.00965 -3.13564 -3.09905 0.03885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000326 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085027e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 9 7 8 10 7 8 12 11 9 10 11 13 24 25 14 15 16 20 17 19 18 22 18 23 21 1.7679 1.769 1.3316 1.3322 1.3315 1.4091 1.4016 2.16 1.3862 1.3869 1.3861 1.3869 2.16 2.7329 2.7329 1.4016 1.4091 1.3869 1.3322 1.3862 1.3316 1.3861 1.769 1.3869 1.7679 1.3315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 6 13 13 24 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 24 25 24 25 25 14 15 15 16 20 20 17 19 19 18 22 22 18 23 23 17 21 21 114.9024 107.9268 127.7466 119.7653 117.1731 122.9365 119.4639 117.2791 123.2277 120.5064 119.9037 119.5874 120.1646 120.2467 119.5884 120.5707 119.7101 119.692 50.9744 99.6686 149.5943 149.5944 99.6686 110.3947 127.7466 107.9268 114.9024 123.2277 119.4639 117.2791 122.9365 119.7653 117.1731 119.5874 120.5064 119.9037 119.692 120.5707 119.7101 119.5884 120.1646 120.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 12 12 7 7 12 12 7 7 7 8 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 9 6 6 24 24 25 25 12 12 15 15 12 12 14 14 13 13 20 20 13 13 19 19 14 14 22 22 15 15 23 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 11 3 11 4 9 4 9 13 24 25 13 24 25 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 7 14 15 14 15 14 15 16 20 16 20 17 19 17 19 18 22 18 22 18 23 18 23 17 21 17 21 16 21 16 172.8954 -2.9205 23.6299 -152.186 -179.3592 2.6649 -37.3068 144.7173 -117.805 71.0455 -100.3668 98.0848 -73.0647 115.523 3.598 -174.5004 179.5155 1.4171 0.5117 -178.9214 178.5289 -0.9043 -0.0293 179.7592 179.4073 -0.8042 2.226 -179.659 -177.5623 0.5526 98.0848 -117.805 115.523 -100.3668 -73.0646 71.0456 144.7173 -37.3068 2.6649 -179.3592 -152.186 23.6299 -2.9205 172.8954 -0.9043 178.5289 -178.9214 0.5117 1.4171 179.5155 -174.5004 3.598 -0.8042 179.4073 179.7592 -0.0293 0.5526 -179.659 -177.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 5.459557 0.000000 2.914285 5.853673 0.000000 5.854497 2.915462 4.721723 0.000000 2.959467 2.961823 4.675615 4.677447 0.000000 4.077635 4.073173 2.371009 2.361328 4.170925 0.000000 2.745852 4.526998 1.331592 3.600951 3.615812 1.409092 0.000000 4.523112 2.746641 3.598028 1.332187 3.614357 1.401553 2.369191 0.000000 4.024489 1.769027 4.085197 2.322061 2.355557 2.453220 2.757985 1.386935 0.000000 2.734867 2.737781 3.589676 3.591789 1.331472 2.839562 2.397862 2.396475 1.386058 0.000000 1.767890 4.027961 2.319599 4.087146 2.357302 2.455817 1.386180 2.755737 2.396496 1.386946 0.000000 5.518758 5.892661 2.947409 3.539688 6.147201 2.159992 2.919721 3.215030 4.431174 4.837984 4.219216 0.000000 5.514628 5.310287 3.271558 2.928685 5.783704 1.858931 2.869468 2.704755 3.943176 4.486254 4.056471 2.159992 0.000000 5.431543 6.021291 3.309730 4.046937 6.063703 2.704755 3.175590 3.619764 4.601766 4.862716 4.253087 3.215030 1.401553 0.000000 6.764619 5.466338 4.649554 2.763001 6.584371 2.869468 4.113783 3.175591 4.470083 5.329480 5.183976 2.919721 1.409092 2.369191 0.000000 6.536868 6.720334 4.636909 4.791633 6.981848 3.943176 4.470083 4.601766 5.520680 5.870662 5.405644 4.431174 2.453220 1.386935 2.757985 0.000000 7.689822 6.217008 5.680922 3.752739 7.439273 4.056471 5.183975 4.253088 5.405645 6.263035 6.169875 4.219216 2.455817 2.755737 1.386180 2.396496 0.000000 7.588604 6.803282 5.676113 4.665776 7.616132 4.486254 5.329480 4.862717 5.870662 6.499093 6.263035 4.837984 2.839562 2.396475 2.397862 1.386058 1.386946 0.000000 7.345271 5.417922 5.259509 2.514734 6.916544 3.271558 4.649555 3.309730 4.636910 5.676114 5.680922 2.947409 2.371009 3.598028 1.331592 4.085197 2.319599 3.589676 0.000000 4.562270 6.385503 2.514734 4.815241 5.781905 2.928684 2.763001 4.046936 4.791632 4.665775 3.752739 3.539688 2.361328 1.332187 3.600951 2.322061 4.087146 3.591789 4.721723 0.000000 8.703690 7.754020 6.916544 5.781906 8.652559 5.783704 6.584371 6.063703 6.981848 7.616132 7.439273 6.147201 4.170925 3.614357 3.615812 2.355557 2.357302 1.331472 4.675615 4.677447 0.000000 6.977496 7.932674 5.417922 6.385503 7.754020 5.310287 5.466337 6.021291 6.720334 6.803281 6.217007 5.892661 4.073173 2.746641 4.526998 1.769027 4.027961 2.737781 5.853673 2.915462 2.961823 0.000000 9.295832 6.977497 7.345271 4.562270 8.703690 5.514628 6.764619 5.431544 6.536869 7.588605 7.689822 5.518758 4.077635 4.523112 2.745852 4.024489 1.767890 2.734867 2.914285 5.854497 2.959467 5.459557 0.000000 5.760066 6.323562 4.017744 4.759382 6.328656 3.757292 4.003520 4.340079 5.075654 5.281221 4.790598 2.732918 4.724065 5.775228 5.374756 7.076280 6.749094 7.498092 4.947164 5.790864 8.815291 8.460940 7.825445 0.000000 7.825444 8.460940 4.947163 5.790865 8.815290 4.724065 5.374755 5.775228 7.076280 7.498091 6.749093 2.732918 3.757291 4.340078 4.003520 5.075653 4.790598 5.281221 4.017745 4.759381 6.328655 6.323561 5.760066 4.488124 0.000000 C12AuCl4F6I2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850.7063091999996 AuxInfo=1/1/N:6,13,9,11,16,17,8,7,14,15,10,18,2,1,22,23,4,3,20,19,5,21;12;24;25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;;/rA:25ClClFFFCC3C3C3C3C3AuCC3C3C3C3C3FFFClClII/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s6s12;s13;s13;s14;s15;s16s17;s15;s14;s18;s16;s17;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.0921329 0.0849519 0.0602975 1 -3054.91625334 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 79. Keep R1 ints in memory in canonical form, NReq=2981493658. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.14D-14 1.28D-09 XBig12= 1.79D+02 6.87D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.14D-14 1.28D-09 XBig12= 2.38D+01 7.12D-01. 75 vectors produced by pass 2 Test12= 3.14D-14 1.28D-09 XBig12= 7.17D-01 1.44D-01. 75 vectors produced by pass 3 Test12= 3.14D-14 1.28D-09 XBig12= 1.55D-02 3.30D-02. 75 vectors produced by pass 4 Test12= 3.14D-14 1.28D-09 XBig12= 2.27D-04 2.38D-03. 75 vectors produced by pass 5 Test12= 3.14D-14 1.28D-09 XBig12= 2.78D-06 2.36D-04. 75 vectors produced by pass 6 Test12= 3.14D-14 1.28D-09 XBig12= 2.65D-08 1.97D-05. 64 vectors produced by pass 7 Test12= 3.14D-14 1.28D-09 XBig12= 1.98D-10 1.82D-06. 4 vectors produced by pass 8 Test12= 3.14D-14 1.28D-09 XBig12= 1.47D-12 1.54D-07. 3 vectors produced by pass 9 Test12= 3.14D-14 1.28D-09 XBig12= 1.03D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 596 with 78 vectors. Isotropic polarizability for W= 0.000000 282.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8778.900S 2022-10-26T14:46:57.000 -101.65224 -101.65224 -101.64837 -101.64837 -24.79564 -24.79564 -24.78700 -24.78698 -24.77818 -24.77817 -10.35243 -10.35243 -10.34785 -10.34785 -10.34646 -10.34646 -10.31904 -10.31904 -10.31732 -10.31732 -10.30485 -10.30484 -9.53854 -9.53854 -9.53467 -9.53466 -7.28731 -7.28731 -7.28346 -7.28346 -7.27573 -7.27573 -7.27547 -7.27547 -7.27184 -7.27184 -7.27156 -7.27156 -4.21888 -2.35358 -2.34813 -2.33397 -1.30018 -1.30017 -1.29444 -1.29394 -1.28326 -1.28299 -0.96229 -0.95893 -0.92272 -0.92266 -0.89187 -0.87669 -0.81980 -0.79428 -0.78247 -0.78044 -0.70052 -0.67251 -0.66944 -0.66401 -0.61072 -0.61005 -0.60752 -0.60717 -0.60111 -0.59239 -0.55403 -0.54776 -0.54454 -0.54228 -0.52982 -0.52770 -0.52642 -0.50971 -0.50656 -0.50231 -0.49542 -0.49018 -0.47622 -0.47275 -0.46969 -0.43429 -0.42886 -0.42701 -0.42285 -0.41437 -0.41414 -0.40825 -0.40080 -0.39146 -0.38463 -0.38402 -0.37504 -0.35106 -0.34916 -0.34288 -0.34202 -0.34133 -0.33589 -0.33552 -0.33088 -0.30870 -0.29299 -0.26112 -0.25914 -0.25704 -0.24510 -0.19712 -0.19283 -0.18560 -0.18397 -0.17662 0.06739 0.07254 0.11283 0.11665 0.12247 0.13513 0.16440 0.18170 0.18180 0.18543 0.20065 0.21039 0.21413 0.25788 0.27467 0.28348 0.29077 0.31843 0.32003 0.34845 0.35398 0.35628 0.36550 0.38765 0.40658 0.42775 0.43343 0.45533 0.47511 0.48008 0.48750 0.49399 0.50562 0.50823 0.51594 0.51983 0.53395 0.54008 0.54188 0.55622 0.55629 0.56110 0.56280 0.57402 0.57442 0.57555 0.58170 0.59221 0.59325 0.59673 0.60199 0.60392 0.60622 0.60941 0.61624 0.61893 0.62189 0.64230 0.64361 0.65193 0.65393 0.66859 0.66938 0.68094 0.69137 0.70298 0.70522 0.71887 0.72917 0.73448 0.73731 0.75390 0.75569 0.76591 0.76850 0.79311 0.79607 0.80337 0.80644 0.80812 0.80993 0.81455 0.82093 0.82527 0.82779 0.87202 0.88783 0.90608 0.91212 0.93094 0.93855 0.94295 0.94529 0.95208 0.96953 0.99665 1.01808 1.02247 1.02950 1.04124 1.04210 1.07849 1.09520 1.11273 1.11703 1.15491 1.15973 1.19756 1.23994 1.25001 1.29618 1.30871 1.32929 1.34065 1.34778 1.35925 1.36165 1.37691 1.37942 1.38900 1.39529 1.40101 1.42345 1.43089 1.44257 1.46518 1.48447 1.49523 1.51137 1.52388 1.52588 1.53204 1.54772 1.57231 1.58423 1.60942 1.62556 1.67488 1.67535 1.69095 1.69472 1.70028 1.71480 1.73131 1.73896 1.74877 1.75822 1.76446 1.81596 1.83326 1.84365 1.85887 1.86676 1.87732 1.88267 1.88924 1.91515 1.92570 1.93265 1.94309 2.06187 2.14004 2.14700 2.15203 2.15252 2.16786 2.18248 2.19030 2.19463 2.21141 2.23733 2.23885 2.24519 2.26724 2.27331 2.28557 2.30418 2.31891 2.33221 2.35643 2.37880 2.39292 2.41591 2.43087 2.44158 2.51214 2.54126 2.54489 2.56910 2.57520 2.58282 2.61046 2.63519 2.68601 2.70474 2.71773 2.74706 2.75113 2.77680 2.81071 2.81809 2.82614 2.83703 2.87539 2.88015 2.90435 2.93259 2.98233 3.18199 3.18414 3.36894 3.40558 7.50309 12.05285 12.76851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F F F C C C C C C Au C C C C C C F F F Cl Cl I I 0.170967 0.163681 -0.180328 -0.198157 -0.205826 -0.306306 0.446306 0.373059 -0.437260 0.402916 -0.431601 0.063576 -0.306306 0.373059 0.446306 -0.437260 -0.431601 0.402916 -0.180328 -0.198157 -0.205826 0.163681 0.170967 -0.329239 -0.329239 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F F F C C C C C C Au C C C C C C F F F Cl Cl I I 0.170967 0.163681 -0.180328 -0.198157 -0.205826 -0.306306 0.446306 0.373059 -0.437260 0.402916 -0.431601 0.063576 -0.306306 0.373059 0.446306 -0.437260 -0.431601 0.402916 -0.180328 -0.198157 -0.205826 0.163681 0.170967 -0.329239 -0.329239 -1.00000 318.095 0.000 292.505 8.685 -0.000 235.561 324.523 -0.000 295.870 16.542 -0.000 298.143 -289.5789 -0.0011 -0.0009 -0.0007 2.9682 4.8255 5.0718 18.9683 26.3310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -289.5787 18.9458 26.3304 29.9145 35.1940 38.3379 46.3130 50.1715 84.3392 99.5101 105.1223 116.1092 117.8041 122.9813 127.1962 145.5846 149.9231 159.8252 166.5574 205.8514 207.1117 233.8582 235.3360 249.7864 261.1978 267.3014 307.1469 315.3288 330.3114 347.8858 371.6907 373.0649 391.9409 393.8461 400.2379 411.3039 415.0169 586.7195 589.6874 611.3525 637.7605 662.7081 667.4235 678.3892 682.9072 712.1499 738.2152 751.5599 763.6563 775.3596 780.6850 1081.3760 1081.8730 1101.5739 1104.2549 1139.4227 1140.8375 1320.8297 1322.9933 1406.6471 1409.8817 1485.8321 1487.9999 1493.0772 1493.3220 1646.4871 1651.4263 1670.6152 1674.3419 13.7818 61.1814 42.8702 27.0404 34.0700 27.8556 63.0350 38.7879 25.5909 23.4034 22.0263 25.7766 27.7761 22.9534 36.3535 20.2895 40.6685 51.1670 30.5510 22.5850 22.7876 14.8539 17.2986 20.5533 20.3020 14.0770 21.5693 21.6747 21.8053 23.9944 12.7561 12.6154 15.3785 15.5243 19.0494 18.0482 18.0359 17.3197 17.1535 12.5644 13.5362 12.1713 12.4559 12.2193 12.8895 12.8331 12.4986 12.2703 12.1118 14.0099 13.9817 13.2547 13.1310 13.5293 13.5936 12.7293 12.6404 12.0340 12.0187 12.6569 12.6139 12.2936 12.3150 12.3205 12.3536 12.0162 12.0163 12.0441 12.0359 0.6809 0.0129 0.0175 0.0143 0.0249 0.0241 0.0797 0.0575 0.1072 0.1365 0.1434 0.2047 0.2271 0.2045 0.3465 0.2534 0.5386 0.7701 0.4993 0.5639 0.5759 0.4786 0.5645 0.7556 0.8161 0.5926 1.1989 1.2698 1.4017 1.7109 1.0383 1.0345 1.3919 1.4188 1.7979 1.7989 1.8303 3.5128 3.5144 2.7668 3.2439 3.1494 3.2691 3.3133 3.5417 3.8347 4.0131 4.0835 4.1615 4.9624 5.0207 9.1322 9.0552 9.6728 9.7662 9.7370 9.6930 12.3696 12.3944 14.7553 14.7728 15.9907 16.0653 16.1824 16.2313 19.1927 19.3081 19.8052 19.8800 104.2246 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