Gaussian 16 GINC-CINQUIMA02 USER100 ts ES64L-G16RevA.03 26-Oct-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 C1[X(C6AuCl2F3I3)] C1[X(C6AuCl2F3I3)] RwB97XD Gen FTS # opt=(calcfc,ts,noeigentest) freq wb97xd/gen pseudo=read 777.6453695999999 -1 1 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; g16 Output=TS1-RI-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 1 2 3 4 5 6 6 6 6 7 8 9 10 12 12 12 11 9 7 8 10 7 8 12 14 11 9 10 11 13 14 15 1.7271 1.7271 1.3289 1.3289 1.3252 1.3968 1.3968 2.2085 2.361 1.3873 1.3873 1.3914 1.3914 2.814 2.7707 2.7939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 13 13 14 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 8 12 14 12 14 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 15 14 15 15 117.3568 113.2006 115.5806 113.1972 115.583 119.3795 118.6084 121.9996 119.3802 118.6081 121.9993 120.7817 120.3796 118.8371 119.5476 119.5474 120.9048 120.7819 120.3798 118.8368 96.0428 160.1169 151.2707 103.8402 104.889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 12 12 14 14 7 7 12 12 14 14 7 7 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 9 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 3 11 3 11 3 11 4 9 4 9 4 9 13 15 13 15 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 7 -178.4119 2.892 46.8168 -131.8793 -36.5331 144.7708 178.4105 -2.8926 -46.8167 131.8802 36.5326 -144.7705 68.3394 -111.6282 -68.3474 111.6849 -0.4642 179.9874 178.2416 -1.3068 0.4658 -179.9854 -178.2408 1.308 -0.2172 179.9474 -179.7679 0.3966 0.217 179.7673 -179.9476 -0.3972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03572 0.00123 0.00911 0.01773 0.02006 0.02024 0.02334 0.02366 0.02512 0.02802 0.02925 0.03253 0.03508 0.04600 0.04999 0.05589 0.06634 0.08128 0.10519 0.11594 0.15580 0.17675 0.17929 0.19269 0.20623 0.21936 0.24700 0.24816 0.30371 0.30477 0.36226 0.39904 0.41717 0.45117 0.48890 0.49576 0.50812 0.51394 0.54778 1.182115499e-09 -1.10690712e-08 Linear search 1 2 0.00020256 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.34205 3.34205 2.51788 2.51788 2.51831 2.64099 2.64099 4.32656 4.38314 2.61643 2.61643 2.62433 2.62433 5.18219 5.37209 5.15764 2.04409 1.96317 2.02189 1.96317 2.02189 2.08194 2.07446 2.12658 2.08194 2.07446 2.12658 2.10389 2.09307 2.08620 2.09388 2.09388 2.09532 2.10389 2.09307 2.08620 1.59551 2.67786 2.50996 2.00982 1.76341 -3.10962 0.05454 0.85927 -2.25975 -0.62425 2.53991 3.10962 -0.05454 -0.85928 2.25975 0.62424 -2.53991 1.17670 -1.96489 -1.17670 1.96488 -0.00503 -3.14077 3.11409 -0.02165 0.00503 3.14077 -3.11409 0.02164 -0.00752 -3.13381 3.13989 0.01360 0.00752 -3.13989 3.13381 -0.01360 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -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 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00011 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00014 -0.00001 0.00017 -0.00013 -0.00004 0.00013 0.00020 0.00025 0.00031 0.00025 0.00032 -0.00014 -0.00020 -0.00024 -0.00031 -0.00025 -0.00032 -0.00009 -0.00020 -0.00000 -0.00012 -0.00001 -0.00002 -0.00007 -0.00009 0.00001 0.00002 0.00007 0.00009 0.00002 0.00005 -0.00000 0.00003 -0.00001 -0.00000 -0.00005 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00011 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00014 -0.00001 0.00017 -0.00013 -0.00004 0.00013 0.00020 0.00025 0.00031 0.00025 0.00032 -0.00014 -0.00020 -0.00024 -0.00031 -0.00025 -0.00032 -0.00009 -0.00020 -0.00000 -0.00012 -0.00001 -0.00002 -0.00007 -0.00009 0.00001 0.00002 0.00007 0.00009 0.00002 0.00005 -0.00000 0.00003 -0.00001 -0.00000 -0.00005 -0.00003 3.34207 3.34207 2.51789 2.51789 2.51831 2.64100 2.64100 4.32646 4.38322 2.61643 2.61643 2.62433 2.62433 5.18201 5.37205 5.15766 2.04408 1.96313 2.02193 1.96312 2.02193 2.08194 2.07445 2.12658 2.08194 2.07445 2.12658 2.10389 2.09307 2.08621 2.09388 2.09388 2.09532 2.10389 2.09307 2.08621 1.59565 2.67785 2.51013 2.00969 1.76337 -3.10948 0.05474 0.85952 -2.25944 -0.62399 2.54023 3.10948 -0.05474 -0.85952 2.25945 0.62399 -2.54023 1.17661 -1.96510 -1.17671 1.96477 -0.00504 -3.14079 3.11402 -0.02173 0.00504 3.14079 -3.11402 0.02173 -0.00751 -3.13376 3.13989 0.01363 0.00751 -3.13989 3.13377 -0.01363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000666 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.943478e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 6 7 8 9 10 12 12 12 11 9 7 8 10 7 8 12 14 11 9 10 11 13 14 15 1.7685 1.7685 1.3324 1.3324 1.3326 1.3976 1.3976 2.2895 2.3195 1.3846 1.3846 1.3887 1.3887 2.7423 2.8428 2.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 13 13 14 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 8 12 14 12 14 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 15 14 15 15 117.1176 112.4811 115.846 112.4813 115.8458 119.2862 118.8576 121.8439 119.2862 118.8576 121.844 120.5441 119.9243 119.5307 119.9706 119.9706 120.053 120.5441 119.9243 119.5307 91.4157 153.4299 143.8099 115.1544 101.0357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 12 14 14 7 7 12 12 14 14 7 7 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 3 11 3 11 3 11 4 9 4 9 4 9 13 15 13 15 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 -178.168 3.1248 49.2328 -129.4744 -35.7666 145.5261 178.1679 -3.1248 -49.2329 129.4744 35.7666 -145.5261 67.4201 -112.5801 -67.4202 112.5795 -0.2884 -179.9528 178.4242 -1.2402 0.2884 179.9527 -178.4243 1.2401 -0.431 -179.5543 179.9025 0.7792 0.431 -179.9025 179.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 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 15 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.410131 0.000000 2.924823 5.831193 0.000000 5.831199 2.924817 4.703818 0.000000 2.937756 2.937754 4.682761 4.682761 0.000000 4.023334 4.023330 2.353358 2.353364 4.124055 0.000000 2.712987 4.502359 1.328913 3.604360 3.601946 1.396785 0.000000 4.502363 2.712990 3.604353 1.328914 3.601951 1.396780 2.386439 0.000000 4.009987 1.727146 4.104068 2.335871 2.347461 2.435048 2.775221 1.387346 0.000000 2.711004 2.711002 3.598916 3.598918 1.325192 2.798941 2.392206 2.392210 1.391362 0.000000 1.727144 4.009988 2.335871 4.104076 2.347461 2.435053 1.387343 2.775228 2.420823 1.391364 0.000000 5.543490 5.543410 3.280750 3.280669 5.935825 2.208456 3.042821 3.042762 4.207687 4.669757 4.207735 0.000000 5.472327 5.472400 4.460306 4.460437 5.526926 3.755597 4.019933 4.019990 4.460103 4.652300 4.460063 2.814033 0.000000 5.805767 5.805822 3.365554 3.365626 6.257220 2.361049 3.220788 3.220824 4.465930 4.962381 4.465900 2.770687 5.410132 0.000000 8.091776 8.091980 5.534772 5.535066 8.709668 4.928281 5.697385 5.697516 6.930175 7.459253 6.930069 2.793902 4.414313 4.411426 0.000000 C6AuCl2F3I3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; 0.1870689 0.1053497 0.0854232 -101.64318 -101.64317 -24.78492 -24.77389 -24.77387 -10.33881 -10.33339 -10.33338 -10.30556 -10.30556 -10.29440 -9.53034 -9.53033 -7.27894 -7.27894 -7.26747 -7.26747 -7.26721 -7.26719 -4.20491 -2.33865 -2.33334 -2.32185 -1.29246 -1.28017 -1.27968 -0.95453 -0.92502 -0.87855 -0.79622 -0.77095 -0.70388 -0.65775 -0.65511 -0.59940 -0.59873 -0.59210 -0.58814 -0.53851 -0.53064 -0.52367 -0.50096 -0.49637 -0.49179 -0.46818 -0.44347 -0.41780 -0.40749 -0.40421 -0.39882 -0.38193 -0.37371 -0.35402 -0.34201 -0.33620 -0.33182 -0.32500 -0.32401 -0.30203 -0.28977 -0.25664 -0.24737 -0.24469 -0.23728 -0.19029 -0.18514 -0.17736 -0.17538 -0.16028 0.03973 0.10219 0.12575 0.15459 0.16985 0.17875 0.20740 0.20862 0.21951 0.25788 0.29211 0.30093 0.31745 0.34190 0.35326 0.38041 0.40778 0.43304 0.45954 0.47825 0.47840 0.49741 0.50987 0.51454 0.52601 0.53034 0.53849 0.54787 0.55049 0.56818 0.57172 0.57377 0.58615 0.59102 0.59614 0.60189 0.60751 0.61420 0.61641 0.61910 0.62895 0.63471 0.64542 0.65038 0.65519 0.66290 0.66468 0.69564 0.69657 0.70786 0.71379 0.73522 0.75052 0.76734 0.78222 0.79268 0.80170 0.80898 0.82299 0.82414 0.82882 0.83676 0.84126 0.88302 0.89536 0.92427 0.96376 0.96771 0.97541 1.00404 1.03461 1.04488 1.05760 1.08583 1.11722 1.12885 1.23467 1.29658 1.30046 1.32096 1.37837 1.39013 1.39370 1.39515 1.41383 1.46003 1.49102 1.52646 1.53493 1.58715 1.65648 1.66073 1.69813 1.73046 1.73139 1.73547 1.75086 1.77675 1.82477 1.88269 1.89521 1.90620 1.92878 2.15453 2.15734 2.16324 2.17439 2.17528 2.17978 2.18718 2.21368 2.22917 2.23819 2.28736 2.29006 2.32584 2.39195 2.40196 2.45391 2.54151 2.56085 2.57258 2.63894 2.67569 2.74103 2.80334 2.80448 2.84052 2.85924 2.87802 3.16828 3.39407 5.76431 11.85463 12.23880 12.77547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F C C C C C C Au I I I 0.183212 0.183209 -0.194877 -0.194881 -0.206044 -0.536418 0.468602 0.468609 -0.449535 0.409307 -0.449536 -0.047915 -0.340029 0.065479 -0.359181 -1.00000 5.6885 -5.2581 -0.0001 7.7464 -205.2361 -176.4972 -171.7198 0.8296 0.0007 -0.0001 -20.7517 7.9872 12.7646 0.8296 0.0007 -0.0001 -286.0697 -32.9036 -0.0111 -100.1324 -12.1898 -0.0040 -117.9520 7.0368 -0.0007 -0.0006 -7388.8543 -2177.4519 -1855.4066 -14.3557 -0.0136 50.2436 -0.0064 -0.0069 -0.0067 -1487.7813 -1472.2242 -683.7963 -0.0048 -0.0019 15.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.465999 0.000000 2.947999 5.867540 0.000000 5.867540 2.947999 4.708624 0.000000 2.960994 2.960994 4.695780 4.695780 0.000000 4.058218 4.058218 2.355897 2.355897 4.139218 0.000000 2.744727 4.535239 1.332407 3.606113 3.613320 1.397554 0.000000 4.535239 2.744727 3.606113 1.332407 3.613320 1.397554 2.384718 0.000000 4.034719 1.768538 4.099024 2.339449 2.356596 2.431457 2.766702 1.384555 0.000000 2.739842 2.739842 3.605209 3.605209 1.332634 2.806610 2.396045 2.396045 1.388738 0.000000 1.768538 4.034719 2.339449 4.099024 2.356596 2.431457 1.384555 2.766702 2.406007 1.388738 0.000000 5.608192 5.608196 3.342106 3.342111 5.978847 2.289519 3.105168 3.105171 4.247781 4.712547 4.247779 0.000000 5.288885 5.288895 4.343925 4.343932 5.280939 3.615566 3.850487 3.850491 4.236024 4.407753 4.236019 2.742294 0.000000 5.808386 5.808382 3.337354 3.337349 6.242323 2.319458 3.187379 3.187376 4.432102 4.939304 4.432105 2.842787 5.308949 0.000000 8.101171 8.101173 5.501099 5.501099 8.705895 4.885563 5.664674 5.664674 6.902060 7.441121 6.902059 2.729308 4.618665 4.301276 0.000000 C6AuCl2F3I3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; 0.1924839 0.1045857 0.0863295 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in canonical form, NReq=477144884. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.95D-14 2.08D-09 XBig12= 9.71D-02 1.08D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.95D-14 2.08D-09 XBig12= 1.33D-02 2.36D-02. 42 vectors produced by pass 2 Test12= 1.95D-14 2.08D-09 XBig12= 4.31D-04 5.37D-03. 42 vectors produced by pass 3 Test12= 1.95D-14 2.08D-09 XBig12= 7.95D-06 6.98D-04. 42 vectors produced by pass 4 Test12= 1.95D-14 2.08D-09 XBig12= 9.91D-08 5.22D-05. 42 vectors produced by pass 5 Test12= 1.95D-14 2.08D-09 XBig12= 8.86D-10 6.27D-06. 42 vectors produced by pass 6 Test12= 1.95D-14 2.08D-09 XBig12= 8.08D-12 6.54D-07. 39 vectors produced by pass 7 Test12= 1.95D-14 2.08D-09 XBig12= 7.68D-14 4.82D-08. 8 vectors produced by pass 8 Test12= 1.95D-14 2.08D-09 XBig12= 5.50D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 341 with 42 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 17 17 9 9 9 6 6 6 6 6 6 79 53 53 53 0.009764754 0.003456538 0.017217821 0.009765918 0.003455799 -0.017216809 -0.002436398 -0.000023311 0.003477871 -0.002437455 -0.000022719 -0.003477263 0.007871481 0.002436177 0.000000161 0.001132147 0.012929365 -0.000002261 0.003804602 0.001041510 -0.004433401 0.003810841 0.001039705 0.004433094 -0.010054370 -0.004922242 0.018353560 -0.006957214 -0.001264758 0.000000436 -0.010052832 -0.004922318 -0.018356206 -0.004317177 0.002685398 0.000009869 -0.000204313 -0.008910076 -0.000001981 -0.006585171 -0.005880979 -0.000001886 0.006895185 -0.001098089 -0.000003006 0.018356206 0.007236882 10 -1618.07123970 PT24966.800S 2022-10-26T12:49:51.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F C C C C C C Au I I I 0.183212 0.183209 -0.194877 -0.194881 -0.206044 -0.536418 0.468602 0.468609 -0.449535 0.409307 -0.449536 -0.047915 -0.340029 0.065479 -0.359181 -1.00000 -101.64144 -101.64143 -24.78435 -24.77373 -24.77372 -10.34096 -10.33540 -10.33539 -10.30858 -10.30858 -10.29916 -9.52779 -9.52778 -7.27653 -7.27653 -7.26496 -7.26496 -7.26474 -7.26473 -4.18976 -2.32231 -2.31950 -2.30877 -1.28850 -1.27847 -1.27797 -0.95045 -0.91343 -0.87480 -0.79879 -0.77307 -0.70585 -0.65793 -0.65395 -0.60193 -0.59847 -0.59194 -0.59038 -0.53816 -0.53012 -0.52169 -0.49654 -0.49197 -0.49051 -0.46247 -0.44029 -0.41528 -0.40292 -0.40039 -0.39891 -0.37555 -0.36589 -0.34779 -0.33886 -0.33331 -0.32520 -0.32095 -0.31579 -0.30284 -0.28544 -0.25846 -0.25058 -0.24751 -0.23609 -0.19112 -0.18600 -0.17768 -0.17561 -0.16040 0.04194 0.10190 0.12516 0.14222 0.16971 0.17658 0.19646 0.20791 0.21865 0.25981 0.28751 0.29854 0.32300 0.33782 0.35057 0.37786 0.40328 0.43387 0.46045 0.48053 0.48560 0.49802 0.51125 0.51486 0.52578 0.53147 0.53756 0.54542 0.55050 0.56380 0.57009 0.57046 0.58516 0.58797 0.59347 0.59962 0.60797 0.61287 0.61537 0.61731 0.63234 0.63746 0.64562 0.64788 0.65114 0.65871 0.66599 0.69835 0.69967 0.70669 0.71064 0.73162 0.75005 0.76792 0.78449 0.79508 0.80402 0.80771 0.81602 0.82327 0.83821 0.84157 0.84478 0.88641 0.89691 0.93544 0.96408 0.96729 0.97286 1.00852 1.02899 1.04498 1.05823 1.07729 1.12433 1.13003 1.23087 1.29889 1.30399 1.31698 1.36961 1.38984 1.39456 1.40157 1.41388 1.45761 1.48955 1.51880 1.53628 1.59165 1.65545 1.66525 1.69997 1.72879 1.73092 1.73483 1.75602 1.75960 1.81798 1.88400 1.88871 1.90198 1.93170 2.16194 2.16373 2.17535 2.18005 2.18462 2.18773 2.20125 2.22746 2.23410 2.23901 2.28909 2.28925 2.32682 2.38807 2.40460 2.43945 2.54314 2.55869 2.57102 2.63639 2.67419 2.74366 2.80638 2.81319 2.83712 2.86556 2.87482 3.17169 3.39490 5.60286 11.96182 12.24614 12.70471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F C C C C C C Au I I I 0.158552 0.158552 -0.196268 -0.196268 -0.209475 -0.497933 0.462823 0.462823 -0.419742 0.407687 -0.419742 -0.095755 -0.350105 0.095023 -0.360171 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 290.287 5.547 288.286 -0.003 0.001 210.096 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9631 -5.5395 0.0002 7.4376 -205.7650 -175.6518 -172.3370 1.2739 -0.0008 0.0001 -21.1804 8.9328 12.2476 1.2739 -0.0008 0.0001 -288.7797 -17.7949 -0.0085 -104.7845 -6.4497 -0.0009 -119.4581 13.2772 -0.0017 -0.0007 -7389.9945 -2107.8679 -1883.4769 58.0741 -0.0665 96.1138 0.0013 -0.0581 0.0020 -1461.1152 -1478.3214 -675.2453 -0.0011 -0.0179 30.2070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1618.0712397 7.098E-9 6.587E-6 -15.7864926,6.6806759,9.1058167,-0.1194499,-0.0005719,0.0000135 C01 [X(C6Au1Cl2F3I3)] 2.0539599 -2.0841882 0.0000756 0.000001494 0.000009970 0.000005187 0.000001520 0.000009992 -0.000005198 0.000003149 -0.000003755 0.000000226 0.000003177 -0.000003732 -0.000000245 -0.000002240 0.000013263 0.000000010 -0.000004760 0.000002259 0.000000025 0.000002853 0.000000333 -0.000000793 0.000002775 0.000000341 0.000000776 -0.000003772 0.000006521 0.000004631 -0.000001911 0.000008078 -0.000000007 -0.000003804 0.000006410 -0.000004610 0.000012547 -0.000004313 -0.000000123 -0.000016505 -0.000012036 0.000000015 0.000004158 -0.000012845 0.000000100 0.000001319 -0.000020486 0.000000007 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 16 GINC-CINQUIMA02 USER100 ts ES64L-G16RevA.03 39 C1[X(C6AuCl2F3I3)] 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 0 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;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 1 2 3 4 5 6 6 6 6 7 8 9 10 12 12 12 11 9 7 8 10 7 8 12 14 11 9 10 11 13 14 15 1.7685 1.7685 1.3324 1.3324 1.3326 1.3976 1.3976 2.2895 2.3195 1.3846 1.3846 1.3887 1.3887 2.7423 2.8428 2.7293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 13 13 14 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 8 12 14 12 14 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 15 14 15 15 117.1176 112.4811 115.846 112.4813 115.8458 119.2862 118.8576 121.8439 119.2862 118.8576 121.844 120.5441 119.9243 119.5307 119.9706 119.9706 120.053 120.5441 119.9243 119.5307 91.4157 153.4299 143.8099 115.1544 101.0357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 12 12 14 14 7 7 12 12 14 14 7 7 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 9 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 3 11 3 11 3 11 4 9 4 9 4 9 13 15 13 15 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 7 -178.168 3.1248 49.2328 -129.4744 -35.7666 145.5261 178.1679 -3.1248 -49.2329 129.4744 35.7666 -145.5261 67.4201 -112.5801 -67.4202 112.5795 -0.2884 -179.9528 178.4242 -1.2402 0.2884 179.9527 -178.4243 1.2401 -0.431 -179.5543 179.9025 0.7792 0.431 -179.9025 179.5544 -0.7792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03428 0.00172 0.01272 0.01791 0.02013 0.02194 0.02231 0.02394 0.02703 0.02843 0.03128 0.03141 0.03608 0.03885 0.05201 0.05913 0.07068 0.07508 0.10885 0.11951 0.15303 0.16669 0.16850 0.19234 0.19724 0.20987 0.23925 0.24475 0.26839 0.26935 0.35854 0.39331 0.41019 0.43904 0.48356 0.49608 0.50319 0.50845 0.54764 R9 R8 R15 A24 A22 1 -0.53877 0.44293 0.30170 0.27835 -0.27139 A23 D10 D4 D9 D3 Angle between quadratic step and forces= 54.55 degrees. 1 2 0.00014252 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.34205 3.34205 2.51788 2.51788 2.51831 2.64099 2.64099 4.32656 4.38314 2.61643 2.61643 2.62433 2.62433 5.18219 5.37209 5.15764 2.04409 1.96317 2.02189 1.96317 2.02189 2.08194 2.07446 2.12658 2.08194 2.07446 2.12658 2.10389 2.09307 2.08620 2.09388 2.09388 2.09532 2.10389 2.09307 2.08620 1.59551 2.67786 2.50996 2.00982 1.76341 -3.10962 0.05454 0.85927 -2.25975 -0.62425 2.53991 3.10962 -0.05454 -0.85928 2.25975 0.62424 -2.53991 1.17670 -1.96489 -1.17670 1.96488 -0.00503 -3.14077 3.11409 -0.02165 0.00503 3.14077 -3.11409 0.02164 -0.00752 -3.13381 3.13989 0.01360 0.00752 -3.13989 3.13381 -0.01360 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -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 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00007 0.00000 -0.00001 -0.00004 0.00002 -0.00004 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00011 -0.00005 0.00010 -0.00006 -0.00004 0.00009 0.00013 0.00020 0.00024 0.00015 0.00019 -0.00009 -0.00013 -0.00020 -0.00024 -0.00015 -0.00019 -0.00005 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 0.00001 0.00002 0.00005 0.00006 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00007 0.00000 -0.00001 -0.00004 0.00002 -0.00004 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00011 -0.00005 0.00010 -0.00006 -0.00004 0.00009 0.00013 0.00020 0.00024 0.00015 0.00019 -0.00009 -0.00013 -0.00020 -0.00024 -0.00015 -0.00019 -0.00005 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 0.00001 0.00002 0.00005 0.00006 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 3.34208 3.34208 2.51789 2.51789 2.51831 2.64100 2.64100 4.32642 4.38314 2.61643 2.61643 2.62433 2.62433 5.18207 5.37216 5.15765 2.04408 1.96313 2.02192 1.96313 2.02192 2.08194 2.07445 2.12658 2.08194 2.07445 2.12658 2.10389 2.09307 2.08621 2.09388 2.09388 2.09532 2.10389 2.09307 2.08621 1.59561 2.67781 2.51006 2.00976 1.76336 -3.10953 0.05467 0.85947 -2.25952 -0.62409 2.54010 3.10953 -0.05467 -0.85947 2.25952 0.62409 -2.54010 1.17666 -1.96494 -1.17666 1.96493 -0.00504 -3.14078 3.11404 -0.02170 0.00504 3.14078 -3.11404 0.02170 -0.00751 -3.13378 3.13989 0.01362 0.00751 -3.13989 3.13378 -0.01362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000470 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.673698e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 6 7 8 9 10 12 12 12 11 9 7 8 10 7 8 12 14 11 9 10 11 13 14 15 1.7685 1.7685 1.3324 1.3324 1.3326 1.3976 1.3976 2.2895 2.3195 1.3846 1.3846 1.3887 1.3887 2.7423 2.8428 2.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 3 3 6 4 4 6 2 2 8 5 5 9 1 1 7 6 6 13 13 14 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 8 12 14 12 14 6 11 11 6 9 9 8 10 10 9 11 11 7 10 10 13 15 14 15 15 117.1176 112.4811 115.846 112.4813 115.8458 119.2862 118.8576 121.8439 119.2862 118.8576 121.844 120.5441 119.9243 119.5307 119.9706 119.9706 120.053 120.5441 119.9243 119.5307 91.4157 153.4299 143.8099 115.1544 101.0357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 12 14 14 7 7 12 12 14 14 7 7 8 8 3 3 6 6 4 4 6 6 2 2 8 8 5 5 9 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 3 11 3 11 3 11 4 9 4 9 4 9 13 15 13 15 1 10 1 10 2 10 2 10 5 11 5 11 1 7 1 -178.168 3.1248 49.2328 -129.4744 -35.7666 145.5261 178.1679 -3.1248 -49.2329 129.4744 35.7666 -145.5261 67.4201 -112.5801 -67.4202 112.5795 -0.2884 -179.9528 178.4242 -1.2402 0.2884 179.9527 -178.4243 1.2401 -0.431 -179.5543 179.9025 0.7792 0.431 -179.9025 179.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.465999 0.000000 2.947999 5.867540 0.000000 5.867540 2.947999 4.708624 0.000000 2.960994 2.960994 4.695780 4.695780 0.000000 4.058218 4.058218 2.355897 2.355897 4.139218 0.000000 2.744727 4.535239 1.332407 3.606113 3.613320 1.397554 0.000000 4.535239 2.744727 3.606113 1.332407 3.613320 1.397554 2.384718 0.000000 4.034719 1.768538 4.099024 2.339449 2.356596 2.431457 2.766702 1.384555 0.000000 2.739842 2.739842 3.605209 3.605209 1.332634 2.806610 2.396045 2.396045 1.388738 0.000000 1.768538 4.034719 2.339449 4.099024 2.356596 2.431457 1.384555 2.766702 2.406007 1.388738 0.000000 5.608192 5.608196 3.342106 3.342111 5.978847 2.289519 3.105168 3.105171 4.247781 4.712547 4.247779 0.000000 5.288885 5.288895 4.343925 4.343932 5.280939 3.615566 3.850487 3.850491 4.236024 4.407753 4.236019 2.742294 0.000000 5.808386 5.808382 3.337354 3.337349 6.242323 2.319458 3.187379 3.187376 4.432102 4.939304 4.432105 2.842787 5.308949 0.000000 8.101171 8.101173 5.501099 5.501099 8.705895 4.885563 5.664674 5.664674 6.902060 7.441121 6.902059 2.729308 4.618665 4.301276 0.000000 C6AuCl2F3I3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;; 0.1924839 0.1045857 0.0863295 1 -1618.07123970 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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 79. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in canonical form, NReq=477144884. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.95D-14 2.08D-09 XBig12= 1.80D+02 8.05D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.95D-14 2.08D-09 XBig12= 1.52D+01 8.37D-01. 45 vectors produced by pass 2 Test12= 1.95D-14 2.08D-09 XBig12= 1.21D+00 2.39D-01. 45 vectors produced by pass 3 Test12= 1.95D-14 2.08D-09 XBig12= 5.33D-02 3.76D-02. 45 vectors produced by pass 4 Test12= 1.95D-14 2.08D-09 XBig12= 1.31D-03 6.63D-03. 45 vectors produced by pass 5 Test12= 1.95D-14 2.08D-09 XBig12= 1.70D-05 7.23D-04. 45 vectors produced by pass 6 Test12= 1.95D-14 2.08D-09 XBig12= 1.70D-07 6.45D-05. 41 vectors produced by pass 7 Test12= 1.95D-14 2.08D-09 XBig12= 1.29D-09 4.77D-06. 5 vectors produced by pass 8 Test12= 1.95D-14 2.08D-09 XBig12= 8.78D-12 3.70D-07. 3 vectors produced by pass 9 Test12= 1.95D-14 2.08D-09 XBig12= 5.94D-14 2.87D-08. 2 vectors produced by pass 10 Test12= 1.95D-14 2.08D-09 XBig12= 4.14D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 366 with 48 vectors. Isotropic polarizability for W= 0.000000 226.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3344S 2022-10-26T12:53:36.000 -101.64144 -101.64143 -24.78435 -24.77373 -24.77372 -10.34096 -10.33540 -10.33539 -10.30858 -10.30858 -10.29916 -9.52779 -9.52778 -7.27653 -7.27653 -7.26496 -7.26496 -7.26474 -7.26473 -4.18976 -2.32231 -2.31950 -2.30877 -1.28850 -1.27847 -1.27797 -0.95045 -0.91343 -0.87480 -0.79879 -0.77307 -0.70585 -0.65793 -0.65395 -0.60193 -0.59847 -0.59194 -0.59038 -0.53816 -0.53012 -0.52169 -0.49654 -0.49197 -0.49051 -0.46247 -0.44029 -0.41528 -0.40292 -0.40039 -0.39891 -0.37555 -0.36589 -0.34779 -0.33886 -0.33331 -0.32520 -0.32095 -0.31579 -0.30284 -0.28544 -0.25846 -0.25058 -0.24751 -0.23609 -0.19112 -0.18600 -0.17768 -0.17561 -0.16040 0.04194 0.10190 0.12516 0.14222 0.16971 0.17658 0.19646 0.20791 0.21865 0.25981 0.28751 0.29854 0.32300 0.33782 0.35057 0.37786 0.40328 0.43387 0.46045 0.48053 0.48560 0.49802 0.51125 0.51486 0.52578 0.53147 0.53756 0.54542 0.55050 0.56380 0.57009 0.57046 0.58516 0.58797 0.59347 0.59962 0.60797 0.61287 0.61537 0.61731 0.63234 0.63746 0.64562 0.64788 0.65114 0.65871 0.66599 0.69835 0.69967 0.70669 0.71064 0.73162 0.75005 0.76792 0.78449 0.79508 0.80402 0.80771 0.81602 0.82327 0.83821 0.84157 0.84478 0.88641 0.89691 0.93544 0.96408 0.96729 0.97286 1.00852 1.02899 1.04498 1.05823 1.07729 1.12433 1.13003 1.23087 1.29889 1.30399 1.31698 1.36961 1.38984 1.39456 1.40157 1.41388 1.45761 1.48955 1.51880 1.53628 1.59165 1.65545 1.66525 1.69997 1.72879 1.73092 1.73483 1.75602 1.75960 1.81798 1.88400 1.88871 1.90198 1.93170 2.16194 2.16373 2.17535 2.18005 2.18462 2.18773 2.20125 2.22746 2.23410 2.23901 2.28909 2.28925 2.32682 2.38807 2.40460 2.43945 2.54314 2.55869 2.57102 2.63639 2.67419 2.74366 2.80638 2.81319 2.83712 2.86556 2.87482 3.17169 3.39490 5.60286 11.96182 12.24614 12.70471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F C C C C C C Au I I I 0.158552 0.158552 -0.196268 -0.196268 -0.209475 -0.497933 0.462823 0.462823 -0.419742 0.407687 -0.419742 -0.095754 -0.350105 0.095023 -0.360171 -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 Cl Cl F F F C C C C C C Au I I I 0.158552 0.158552 -0.196268 -0.196268 -0.209475 -0.497933 0.462823 0.462823 -0.419742 0.407687 -0.419742 -0.095754 -0.350105 0.095023 -0.360171 -1.00000 287.547 0.105 225.719 0.003 -0.001 165.330 291.858 16.131 264.292 0.002 -0.000 211.252 -164.1270 -3.9234 0.0011 0.0012 0.0013 1.6053 4.7874 11.0902 32.4785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -164.1209 10.7125 32.4745 35.5420 53.1810 60.9913 65.0079 84.7929 111.1137 111.2780 114.2663 130.9149 150.1601 154.9869 199.5001 224.8861 242.0579 289.1804 307.0112 330.7150 377.9621 395.4890 403.8802 586.6555 619.8445 644.1445 670.3234 715.1033 741.3666 771.6004 1077.9331 1101.8793 1136.6272 1328.7735 1418.0248 1486.0537 1498.2281 1656.8233 1667.7747 20.7153 62.2901 44.8853 37.6511 68.0347 112.2020 58.4316 37.2714 23.6963 22.3493 20.6455 83.7975 66.4182 116.8692 23.9752 15.6498 21.7917 13.5222 21.6875 22.6365 12.4580 19.8636 18.1818 17.3340 12.3588 13.3797 12.1827 12.7736 12.0578 14.1272 13.2008 13.6173 12.6749 12.0047 12.6454 12.3596 12.2669 12.0169 12.0431 0.3288 0.0042 0.0279 0.0280 0.1134 0.2459 0.1455 0.1579 0.1724 0.1631 0.1588 0.8462 0.8824 1.6540 0.5622 0.4663 0.7523 0.6662 1.2044 1.4587 1.0486 1.8305 1.7474 3.5149 2.7976 3.2709 3.2252 3.8486 3.9047 4.9555 9.0372 9.7411 9.6479 12.4883 14.9814 16.0814 16.2234 19.4354 19.7362 88.3930 0.0880 0.3449 0.1709 2.9095 0.1023 0.4591 0.4845 0.2690 0.9076 0.0004 5.0679 11.1506 15.0819 7.5744 29.5124 0.0217 44.5092 1.0547 0.5103 0.0258 0.2392 0.0823 4.4376 57.2693 61.0893 0.0828 2.7290 1.8338 102.2308 57.1934 14.2888 8.8421 5.0773 32.1735 190.7296 171.4560 12.8604 11.8365 0.07 -0.04 0.01 0.07 -0.04 -0.01 -0.04 0.31 -0.01 -0.04 0.31 0.01 0.11 -0.08 0.00 -0.10 0.70 -0.00 -0.02 0.33 -0.01 -0.02 0.33 0.01 0.06 0.05 -0.00 0.08 -0.00 0.00 0.06 0.05 0.00 0.07 -0.13 0.00 -0.07 -0.01 -0.00 -0.12 -0.03 -0.00 0.04 0.05 -0.00 -0.23 -0.11 0.25 0.23 0.11 0.25 -0.19 -0.10 -0.02 0.19 0.10 -0.02 0.00 -0.00 0.35 0.00 0.00 -0.03 -0.10 -0.05 0.04 0.10 0.05 0.04 0.10 0.05 0.17 0.00 -0.00 0.23 -0.10 -0.05 0.17 0.00 0.00 -0.05 0.00 0.00 -0.37 -0.00 0.00 -0.23 -0.00 -0.00 0.43 -0.16 0.33 0.00 -0.16 0.33 -0.00 -0.01 -0.14 0.00 -0.01 -0.14 -0.00 -0.22 0.51 0.00 -0.01 -0.13 0.00 -0.03 -0.06 0.00 -0.03 -0.06 -0.00 -0.10 0.15 -0.00 -0.14 0.27 0.00 -0.10 0.15 0.00 0.01 -0.16 0.00 0.10 -0.17 -0.00 0.00 -0.16 0.00 0.04 0.33 -0.00 -0.22 0.48 -0.04 0.22 -0.48 -0.04 -0.14 0.27 -0.10 0.14 -0.27 -0.10 -0.00 0.00 -0.01 -0.00 -0.00 -0.11 -0.07 0.13 -0.09 0.07 -0.13 -0.09 0.08 -0.17 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1618.0712397 3.203E-9 6.59E-6 0.0478581 0.0653827 -15.7864898,6.6806699,9.1058198,-0.1194475,-0.0005719,0.0000135 C01[X(C6Au1Cl2F3I3)] 2.0539596 -2.0841878 0.0000756 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0.000001335 -0.000020489 0.000000007 777.6453695999999 AuxInfo=1/1/N:9,11,10,8,7,6,2,1,5,4,3,14;12;13;15/E:(1,2)(4,5)(7,8)(10,11);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:15ClClFFFCC3C3C3C3C3AuII2I/rB:;;;;;s3s6;s4s6;s2s8;s5s9;s1s7s10;s6;s12;s6s12;s12;/rC:;;;;;;;;;;;;;;;