Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 105 106 446 (5D, 7F) def2SVP 114 114 C1[X(C14H14BF6IN3O)] C1[X(C14H14BF6IN3O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 477.8751891999998 0 2 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,16,17,6,32;19,23,27,12;11/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;4.3;/rA:40nC3C3C3C3C3NHHHHI0C3C3C3BN2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:2.4517,-1.1221,-1.1717;2.9204,-2.4218,-1.2008;3.1584,-3.0932,-.0003;2.923,-2.4207,1.2002;2.4542,-1.1211,1.171;2.2157,-.4882,-.0004;3.5233,-4.1217,-.0002;3.0959,-2.9018,-2.1639;3.1005,-2.8999,2.1633;2.2464,-.5242,2.0601;-.958,.094,.0012;-3.3677,-.734,-.0003;1.4322,2.8653,1.2453;1.4306,2.8645,-1.247;1.6005,.9194,-.0004;1.7205,1.6267,1.278;1.7188,1.626,-1.2794;2.2421,-.526,-2.0609;-4.1879,.5258,-.1202;-3.9679,1.0698,-1.0507;-5.2654,.2672,-.1306;-4.018,1.2063,.7273;-3.5088,-1.4447,1.3221;-2.8099,-2.2899,1.4084;-3.3372,-.7666,2.1711;-4.5362,-1.849,1.4183;-3.4394,-1.6396,-1.204;-3.2195,-1.0986,-2.1363;-2.7399,-2.4848,-1.1216;-4.4614,-2.0586,-1.2928;.9436,3.5658,-.0007;.2216,4.5964,-.0006;1.5549,3.7184,2.5215;1.5515,3.717,-2.5238;2.6857,3.3887,-3.1783;.488,3.4848,-3.3223;1.5868,5.0246,-2.1902;2.6895,4.448,2.4677;.492,4.5456,2.6137;1.5908,2.9096,3.6018; /usr/local/CompChem/Gaussian/g16/g16 Output=6_TS_tBuI.log chk=6_TS_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 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=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,25=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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 5 0 0 0 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 33 17 31 34 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.3819 1.3526 1.0909 1.3959 1.0903 1.3959 1.0914 1.3819 1.0903 1.3526 1.0909 1.5362 2.548 2.6883 1.5081 1.508 1.508 1.2721 1.5106 1.54 1.2721 1.5106 1.54 1.4659 1.4659 1.1 1.1082 1.1001 1.1001 1.1 1.1082 1.1 1.1002 1.1082 1.2584 1.35 1.35 1.35 1.35 1.35 1.35 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 13 13 13 38 38 39 14 14 14 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 33 33 31 34 34 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 121.2097 124.1932 114.5971 119.476 119.1586 121.3654 118.6308 120.6844 120.6846 119.4761 121.3652 119.1587 121.2097 124.1944 114.596 119.9909 119.9557 119.958 104.0609 103.9525 103.9202 114.3644 114.3544 114.3639 123.0961 120.0 116.8975 123.0962 120.0003 116.8972 95.7276 114.1599 114.1589 103.0338 103.0212 121.4507 115.3856 115.3855 111.8086 109.5513 111.8066 107.5735 108.3548 107.5663 111.8033 111.821 109.5596 108.2976 107.5728 107.6078 111.8168 111.7996 109.5623 108.3092 107.6056 107.5686 111.157 124.4218 124.4209 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 12 12 11 11 15 15 7 7 -1 -2 178.9181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.921 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 33 16 16 33 33 16 16 16 31 31 31 31 34 17 17 34 34 17 17 17 31 31 31 6 11 17 6 11 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 33 33 33 33 33 33 17 17 31 31 31 31 34 34 34 34 34 34 16 16 16 17 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 32 14 32 38 39 40 38 39 40 15 15 13 32 13 32 35 36 37 35 36 37 13 13 13 14 14 14 -0.1588 179.7916 179.8626 -0.187 0.8158 -175.6303 -179.2037 4.3503 -0.4894 179.6573 179.5613 -0.2919 0.4906 -179.5601 -179.6562 0.2931 0.1564 -179.8661 -179.794 0.1834 -0.8146 175.6314 179.2059 -4.3481 88.1932 -164.7446 -18.8546 -88.254 18.8082 164.6982 -175.2877 68.3647 -58.9572 64.5352 -51.8124 -179.1343 -55.1982 -171.5458 61.1322 60.7839 179.9408 -60.9125 173.5078 -67.3352 51.8115 -51.8969 67.26 -173.5933 -60.7128 60.916 -179.871 -173.5012 -51.8725 67.3406 51.9079 173.5367 -67.2503 -60.9358 60.7024 179.8548 51.8287 173.4669 -67.3807 -173.5758 -51.9376 67.2148 2.4305 -178.5147 -26.2288 153.5649 154.689 -25.5173 102.0217 -137.9783 -17.9783 -78.8662 41.1338 161.1338 -2.4294 178.5157 26.2281 -153.5656 -154.6897 25.5167 -42.0642 77.9358 -162.0642 138.8236 -101.1764 18.8236 168.3916 -89.1275 25.2459 -168.3926 89.1333 -25.2465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 473 A 446 A 790 473 2803.4949712831 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 70 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05508 0.00007 0.00234 0.00293 0.00311 0.00344 0.00432 0.00538 0.00777 0.01190 0.01272 0.01402 0.01688 0.01726 0.01753 0.01803 0.01995 0.02051 0.02274 0.02457 0.02488 0.02552 0.02731 0.03112 0.03142 0.04132 0.04211 0.04234 0.04269 0.04302 0.04348 0.04350 0.04412 0.04475 0.04516 0.04563 0.06124 0.07022 0.09664 0.10493 0.10692 0.10793 0.11189 0.11918 0.11973 0.11980 0.12028 0.12165 0.12177 0.12351 0.12423 0.12658 0.12808 0.13682 0.13949 0.13977 0.14140 0.14689 0.15383 0.16264 0.16365 0.18433 0.18869 0.19058 0.19388 0.20175 0.20295 0.21004 0.22054 0.22350 0.22520 0.22848 0.23061 0.24628 0.24954 0.26205 0.28111 0.29742 0.30817 0.30950 0.31505 0.32752 0.32859 0.32869 0.33938 0.34130 0.34498 0.34656 0.34691 0.34706 0.34719 0.34810 0.35271 0.35430 0.35886 0.36112 0.36781 0.36974 0.37026 0.37117 0.37204 0.37207 0.43865 0.44627 0.45088 0.46781 0.49648 0.50546 0.50685 0.51294 0.55325 0.62155 0.70630 0.75237 8.612086738e-12 0.00000000e+00 Linear search 1 2 0.00037636 0.00000007 0.00000004 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61565 2.54335 2.06302 2.63416 2.05984 2.63416 2.06298 2.61565 2.05984 2.54334 2.06301 2.95647 5.10615 4.73864 2.83660 2.83724 2.83686 2.40948 2.83469 2.88630 2.40950 2.83464 2.88627 2.75654 2.75648 2.07767 2.09427 2.07771 2.07811 2.07790 2.09433 2.07767 2.07787 2.09432 2.29173 2.52171 2.51781 2.51258 2.51255 2.51787 2.52170 2.11133 2.16515 2.00670 2.07910 2.08327 2.12082 2.07874 2.10223 2.10222 2.07910 2.12081 2.08327 2.11133 2.16511 2.00673 2.10675 2.08788 2.08787 1.76551 1.78088 1.77285 2.02576 2.02529 2.02630 2.15938 2.08411 2.03960 2.15939 2.08410 2.03961 1.76351 1.96787 1.96785 1.78449 1.78459 2.13042 2.04361 2.04362 1.95476 1.90338 1.95563 1.87504 1.89590 1.87577 1.95455 1.95397 1.90444 1.89818 1.87458 1.87477 1.95436 1.95545 1.90370 1.89648 1.87496 1.87555 1.98525 2.14857 2.14854 1.93687 1.93834 1.93737 1.88817 1.87919 1.88160 1.93738 1.93832 1.93688 1.88159 1.87921 1.88816 3.16204 3.14388 0.00021 -3.14126 3.13668 -0.00478 0.00352 -3.09802 -3.13339 0.04825 -0.00382 3.13995 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2.09427 2.07771 2.07811 2.07790 2.09433 2.07767 2.07787 2.09432 2.29173 2.52172 2.51781 2.51258 2.51255 2.51787 2.52170 2.11133 2.16515 2.00669 2.07910 2.08327 2.12081 2.07874 2.10222 2.10222 2.07910 2.12081 2.08327 2.11134 2.16511 2.00673 2.10675 2.08787 2.08788 1.76554 1.78088 1.77283 2.02579 2.02527 2.02630 2.15938 2.08411 2.03961 2.15938 2.08410 2.03962 1.76351 1.96787 1.96785 1.78450 1.78458 2.13041 2.04361 2.04362 1.95476 1.90338 1.95564 1.87504 1.89590 1.87577 1.95456 1.95397 1.90443 1.89819 1.87458 1.87477 1.95436 1.95545 1.90369 1.89648 1.87497 1.87555 1.98525 2.14857 2.14854 1.93686 1.93834 1.93737 1.88817 1.87919 1.88160 1.93739 1.93831 1.93688 1.88159 1.87921 1.88816 3.16206 3.14360 0.00021 -3.14126 3.13667 -0.00479 0.00352 -3.09802 -3.13338 0.04825 -0.00382 3.13995 3.13764 -0.00177 0.00379 -3.13769 -3.13998 0.00173 -0.00015 -3.13656 3.14133 0.00491 -0.00355 3.09799 3.13331 -0.04833 1.55171 -2.83902 -0.34083 -1.55027 0.34218 2.84037 2.52545 0.49109 -1.72286 0.43108 -1.60327 2.46596 -1.66965 2.57919 0.36523 1.06028 3.13331 -1.07540 2.97069 -1.23946 0.83502 -0.84047 1.23256 -2.97615 -1.07437 1.06292 3.13581 -2.97574 -0.83845 1.23443 0.83582 2.97311 -1.23719 -1.05342 1.08257 -3.12631 0.84302 2.97901 -1.22987 -2.96834 -0.83235 1.24195 -0.05273 3.10376 -0.15195 3.03202 2.97509 -0.12413 2.14481 -2.03734 0.05574 -0.98289 1.11815 -3.07196 0.05267 -3.10375 0.15198 -3.03198 -2.97513 0.12409 -0.05605 2.03700 -2.14517 3.07172 -1.11841 0.98260 2.71298 -1.69102 0.28272 -2.71296 1.69100 -0.28268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001532 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.234511e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 33 17 31 34 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.3841 1.3459 1.0917 1.3939 1.09 1.3939 1.0917 1.3841 1.09 1.3459 1.0917 1.5645 2.7021 2.5076 1.5011 1.5014 1.5012 1.275 1.5001 1.5274 1.2751 1.5 1.5274 1.4587 1.4587 1.0995 1.1082 1.0995 1.0997 1.0996 1.1083 1.0995 1.0996 1.1083 1.2127 1.3344 1.3324 1.3296 1.3296 1.3324 1.3344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 13 13 13 38 38 39 14 14 14 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 33 33 31 34 34 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 120.9705 124.0537 114.9752 119.1237 119.3625 121.5138 119.1031 120.4486 120.4482 119.1238 121.5135 119.3627 120.9706 124.0517 114.9771 120.7076 119.6265 119.6264 101.1561 102.0371 101.5769 116.0676 116.0405 116.0985 123.7231 119.411 116.8607 123.7238 119.4103 116.8608 101.0419 112.7506 112.7497 102.2439 102.2492 122.0638 117.0903 117.0905 111.9995 109.0559 112.0495 107.4321 108.6269 107.4738 111.9877 111.9541 109.1161 108.7579 107.4055 107.4163 111.9764 112.0393 109.0739 108.66 107.4274 107.461 113.7467 123.1041 123.1021 110.9742 111.0584 111.0034 108.1843 107.6697 107.8077 111.0039 111.0575 110.9749 107.8071 107.671 108.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 12 11 15 7 -1 181.1713 -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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 33 16 16 33 33 16 16 16 31 31 31 31 34 17 17 34 34 17 17 17 31 31 31 6 11 17 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 33 33 33 33 33 33 17 17 31 31 31 31 34 34 34 34 34 34 16 16 16 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0299860857 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 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AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:.6539,3.0079,-1.1652;1.3063,4.2283,-1.1954;1.6435,4.8473,.0071;1.3105,4.2226,1.2079;.658,3.0024,1.1742;.3438,2.4171,.0037;2.1596,5.8092,.0085;1.5444,4.6833,-2.1569;1.552,4.6731,2.1707;.356,2.4458,2.0635;1.6615,-.4988,-.0035;3.7856,-2.1688,-.0038;-1.9254,-.1562,1.2571;-1.928,-.1511,-1.2554;-.3411,1.0105,.0015;-.9691,.6869,1.2777;-.9717,.6921,-1.2746;.3489,2.4555,-2.0561;3.2709,-3.2936,.8466;2.3794,-3.7657,.4095;4.0539,-4.0737,.9274;3.0284,-2.9623,1.8666;4.8562,-1.3139,.6104;5.065,-.4187,.0068;4.5957,-.9992,1.6313;5.7959,-1.8982,.673;3.9358,-2.465,-1.4678;3.0375,-2.9418,-1.8854;4.1571,-1.5596,-2.0513;4.7812,-3.1673,-1.6104;-2.4684,-.7689,.0001;-3.3017,-1.65,-.0008;-2.5879,-.5712,2.5692;-2.5932,-.5608,-2.5678;-2.0838,.1167,-3.5921;-2.4161,-1.859,-2.8095;-3.9051,-.3186,-2.5343;-3.8998,-.3286,2.5395;-2.4106,-1.8705,2.8051;-2.0761,.1019,3.5952; 0.1622944 0.1179049 0.1107760 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 40 MxSgA2= 40. 1 0.8264 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12103 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 7.18D-14 1.00D-09 XBig12= 2.10D-01 1.70D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.18D-14 1.00D-09 XBig12= 1.71D-02 4.01D-02. 117 vectors produced by pass 2 Test12= 7.18D-14 1.00D-09 XBig12= 1.14D-03 5.69D-03. 117 vectors produced by pass 3 Test12= 7.18D-14 1.00D-09 XBig12= 3.08D-05 9.60D-04. 117 vectors produced by pass 4 Test12= 7.18D-14 1.00D-09 XBig12= 5.63D-07 1.08D-04. 117 vectors produced by pass 5 Test12= 7.18D-14 1.00D-09 XBig12= 7.40D-09 1.16D-05. 117 vectors produced by pass 6 Test12= 7.18D-14 1.00D-09 XBig12= 8.09D-11 9.17D-07. 92 vectors produced by pass 7 Test12= 7.18D-14 1.00D-09 XBig12= 7.68D-13 8.27D-08. 45 vectors produced by pass 8 Test12= 7.18D-14 1.00D-09 XBig12= 6.56D-15 6.05D-09. 3 vectors produced by pass 9 Test12= 7.18D-14 1.00D-09 XBig12= 5.68D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 959 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 334.671 11.825 297.781 0.266 -0.066 229.472 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 C C C C C N H H H H I C C C B N N H C H H H C H H H C H H H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 13 13 19 19 19 19 19 19 0.01392 -0.01043 0.01423 -0.01043 0.01391 -0.03918 -0.00113 0.00049 0.00049 -0.00106 0.00018 0.10396 0.03638 0.03730 0.07971 -0.03608 -0.03657 -0.00107 -0.00869 0.00126 0.00761 0.00126 -0.00902 0.00122 0.00124 0.00738 -0.00909 0.00123 0.00121 0.00733 -0.03796 0.08671 -0.01138 -0.01084 0.00209 0.00983 -0.00055 0.00926 0.00529 0.00024 15.64899 -11.73031 15.99598 -11.72367 15.63791 -12.66036 -5.06952 2.21004 2.20586 -4.75732 0.15836 116.86826 40.89856 41.92963 114.33433 -11.65764 -11.81704 -4.76868 -9.77011 5.64999 34.01696 5.62536 -10.13465 5.43725 5.53238 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NGot= 1572864000 LenX= 1572405054 LenY= 1572180852 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8371 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C N H H H H I C C C B N N H C H H H C H H H C H H H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 13 13 19 19 19 19 19 19 0.00816 -0.00602 0.00792 -0.00602 0.00815 -0.03173 -0.00063 0.00027 0.00027 -0.00062 0.00022 0.18180 0.02403 0.02408 0.06721 -0.02976 -0.02979 -0.00062 -0.01986 0.00282 0.01512 0.00276 -0.01996 0.00280 0.00283 0.01517 -0.01982 0.00287 0.00276 0.01518 -0.02304 0.05249 -0.00736 -0.00738 -0.00036 0.00503 0.00312 0.00312 0.00502 -0.00036 9.16868 -6.76426 8.90129 -6.76596 9.16643 -10.25275 -2.80833 1.21744 1.21783 -2.78497 0.20035 204.37920 27.01181 27.07079 96.40291 -9.61540 -9.62664 -2.78505 -22.32769 12.58495 67.59544 12.35023 -22.43719 12.51537 12.65719 67.80012 -22.28050 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:2.1864,-.091,2.2249;2.4006,-.0244,3.5908;2.1397,1.1697,4.2609;1.6745,2.266,3.5366;1.4797,2.1384,2.1721;1.7328,.9764,1.5421;2.2995,1.2459,5.3382;2.7688,-.9047,4.1176;1.4613,3.2194,4.02;1.1233,2.9442,1.5275;-.945,.0938,.0292;-3.5225,-.7164,-.0049;1.6055,2.1718,-1.9071;2.3627,-.2231,-1.85;1.446,.8492,.0094;1.356,2.1437,-.657;2.1253,-.2894,-.599;2.3678,-.9819,1.6204;-4.032,-.0127,-1.229;-3.4938,-.3227,-2.1362;-5.1009,-.2669,-1.3739;-3.9623,1.0806,-1.1356;-4.0299,-.2018,1.3112;-3.4933,-.6468,2.1617;-3.9563,.8931,1.3804;-5.1,-.4697,1.4174;-3.3688,-2.2055,-.1167;-2.834,-2.4963,-1.0323;-2.8419,-2.6321,.749;-4.3736,-2.6713,-.1571;2.043,.9734,-2.6962;2.171,.9851,-3.9021;1.4784,3.4901,-2.6678;3.0266,-1.4066,-2.551;3.335,-2.3638,-1.6813;2.2176,-1.9348,-3.4685;4.1546,-1.0312,-3.1571;2.6256,3.8054,-3.2721;.5256,3.4172,-3.5963;1.1685,4.4873,-1.8447; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 114 C1[X(C14H14BF6IN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:2.1864,-.091,2.2249;2.4006,-.0244,3.5908;2.1397,1.1697,4.2609;1.6745,2.266,3.5366;1.4797,2.1384,2.1721;1.7328,.9764,1.5421;2.2995,1.2459,5.3381;2.7688,-.9047,4.1176;1.4613,3.2194,4.02;1.1233,2.9442,1.5275;-.945,.0938,.0292;-3.5225,-.7164,-.0049;1.6055,2.1718,-1.9071;2.3627,-.2231,-1.85;1.446,.8492,.0094;1.356,2.1437,-.657;2.1253,-.2894,-.599;2.3678,-.9819,1.6204;-4.032,-.0127,-1.229;-3.4938,-.3227,-2.1362;-5.1009,-.2669,-1.3739;-3.9623,1.0806,-1.1356;-4.0299,-.2018,1.3112;-3.4933,-.6468,2.1617;-3.9563,.8931,1.3804;-5.1,-.4697,1.4174;-3.3688,-2.2055,-.1167;-2.834,-2.4963,-1.0323;-2.8419,-2.6321,.749;-4.3736,-2.6713,-.1571;2.043,.9734,-2.6962;2.171,.9851,-3.9021;1.4784,3.4901,-2.6678;3.0266,-1.4066,-2.551;3.335,-2.3638,-1.6813;2.2176,-1.9348,-3.4685;4.1546,-1.0312,-3.1571;2.6256,3.8054,-3.2721;.5256,3.4172,-3.5963;1.1685,4.4873,-1.8447; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 5 0 0 0 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_TS_tBuI.chk" 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 19 23 23 23 27 27 27 31 33 33 33 34 34 34 2 6 18 3 8 4 7 5 9 6 10 15 12 15 19 23 27 16 31 33 17 31 34 16 17 20 21 22 24 25 26 28 29 30 32 38 39 40 35 36 37 1.3841 1.3459 1.0917 1.3939 1.09 1.3939 1.0917 1.3841 1.09 1.3459 1.0917 1.5645 2.7021 2.5076 1.5011 1.5014 1.5012 1.275 1.5001 1.5274 1.2751 1.5 1.5274 1.4587 1.4587 1.0995 1.1082 1.0995 1.0997 1.0996 1.1083 1.0995 1.0996 1.1083 1.2127 1.3344 1.3324 1.3296 1.3296 1.3324 1.3344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 19 19 23 16 16 31 17 17 31 6 6 6 11 11 16 13 14 12 12 12 20 20 21 12 12 12 24 24 25 12 12 12 28 28 29 13 13 14 13 13 13 38 38 39 14 14 14 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 17 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 6 18 18 3 8 8 4 7 7 5 9 9 6 10 10 5 15 15 19 23 27 23 27 27 31 33 33 31 34 34 11 16 17 16 17 17 15 15 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 38 39 40 39 40 40 35 36 37 36 37 37 120.9705 124.0537 114.9752 119.1237 119.3625 121.5138 119.1031 120.4486 120.4482 119.1238 121.5135 119.3627 120.9706 124.0517 114.9771 120.7076 119.6265 119.6264 101.1561 102.0371 101.5769 116.0676 116.0405 116.0985 123.7231 119.411 116.8607 123.7238 119.4103 116.8608 101.0419 112.7506 112.7497 102.2439 102.2492 122.0638 117.0903 117.0905 111.9995 109.0559 112.0495 107.4321 108.6269 107.4738 111.9877 111.9541 109.1161 108.7579 107.4055 107.4163 111.9764 112.0393 109.0739 108.66 107.4274 107.461 113.7467 123.1041 123.1021 110.9742 111.0584 111.0034 108.1843 107.6697 107.8077 111.0039 111.0575 110.9749 107.8071 107.671 108.1834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 12 12 11 11 15 15 7 7 -1 -2 181.1713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.131 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 18 18 2 2 18 18 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 19 19 19 23 23 23 27 27 27 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 31 33 16 16 33 33 16 16 16 31 31 31 31 34 17 17 34 34 17 17 17 31 31 31 6 11 17 6 11 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 16 16 31 31 31 31 33 33 33 33 33 33 17 17 31 31 31 31 34 34 34 34 34 34 16 16 16 17 17 17 3 8 3 8 5 15 5 15 4 7 4 7 5 9 5 9 6 10 6 10 1 15 1 15 11 16 17 11 16 17 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 15 15 14 32 14 32 38 39 40 38 39 40 15 15 13 32 13 32 35 36 37 35 36 37 13 13 13 14 14 14 0.0119 -179.9808 179.7187 -0.274 0.2018 -177.5033 -179.5302 2.7647 -0.2187 179.9059 179.7738 -0.1016 0.217 -179.7762 -179.9076 0.0992 -0.0084 -179.7117 179.985 0.2817 -0.2036 177.5015 179.5252 -2.7696 88.9119 -162.6588 -19.5232 -88.8183 19.611 162.7466 144.7155 28.1584 -98.6925 24.7215 -91.8355 141.3135 -95.6433 147.7996 20.9487 60.7511 179.5273 -61.6138 170.2086 -71.0153 47.8436 -48.1549 70.6213 -170.5199 -61.5601 60.8972 179.6649 -170.4983 -48.0411 70.7267 47.8876 170.3448 -70.8874 -60.3598 62.0239 -179.1277 48.2975 170.6813 -70.4704 -170.0779 -47.6942 71.1542 -3.0216 177.8328 -8.7043 173.7235 170.4614 -7.1107 122.8872 -116.7323 3.1922 -56.3162 64.0642 -176.0112 3.0179 -177.8317 8.7065 -173.7213 -170.4639 7.1083 -3.2091 116.7144 -122.9065 175.9988 -64.0777 56.3015 155.4415 -96.8892 16.1973 -155.4399 96.8884 -16.1954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04611 0.00004 0.00210 0.00272 0.00275 0.00289 0.00425 0.00465 0.00753 0.01105 0.01207 0.01399 0.01615 0.01752 0.01762 0.01815 0.01866 0.01977 0.02241 0.02309 0.02515 0.02595 0.02752 0.03124 0.03190 0.03223 0.03276 0.03350 0.04190 0.04194 0.04251 0.04292 0.04386 0.04476 0.04524 0.04538 0.06502 0.07473 0.09049 0.09176 0.10521 0.10855 0.11416 0.11991 0.12001 0.12086 0.12367 0.12571 0.12631 0.12667 0.12838 0.13127 0.13148 0.13685 0.13693 0.14138 0.14307 0.14423 0.15653 0.15993 0.16017 0.18756 0.19533 0.20073 0.20184 0.20533 0.21577 0.21985 0.23128 0.23142 0.23996 0.24273 0.24443 0.24769 0.27085 0.27162 0.28424 0.28479 0.30416 0.30930 0.30934 0.31957 0.32318 0.32830 0.32837 0.33004 0.34286 0.34590 0.34753 0.34780 0.34789 0.34819 0.35010 0.36761 0.37028 0.37117 0.37150 0.37187 0.39387 0.39492 0.39808 0.40041 0.40441 0.41478 0.45000 0.45527 0.51176 0.52806 0.56283 0.56868 0.56969 0.63172 0.73414 0.86414 R13 R14 D91 D94 D27 1 -0.65577 0.58857 0.16181 -0.16179 0.12003 D29 D30 D26 R25 R24 Angle between quadratic step and forces= 81.99 degrees. 1 2 0.00052144 0.00000013 0.00000007 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61565 2.54335 2.06302 2.63416 2.05984 2.63416 2.06298 2.61565 2.05984 2.54334 2.06301 2.95647 5.10615 4.73864 2.83660 2.83724 2.83686 2.40948 2.83469 2.88630 2.40950 2.83464 2.88627 2.75654 2.75648 2.07767 2.09427 2.07771 2.07811 2.07790 2.09433 2.07767 2.07787 2.09432 2.29173 2.52171 2.51781 2.51258 2.51255 2.51787 2.52170 2.11133 2.16515 2.00670 2.07910 2.08327 2.12082 2.07874 2.10223 2.10222 2.07910 2.12081 2.08327 2.11133 2.16511 2.00673 2.10675 2.08788 2.08787 1.76551 1.78088 1.77285 2.02576 2.02529 2.02630 2.15938 2.08411 2.03960 2.15939 2.08410 2.03961 1.76351 1.96787 1.96785 1.78449 1.78459 2.13042 2.04361 2.04362 1.95476 1.90338 1.95563 1.87504 1.89590 1.87577 1.95455 1.95397 1.90444 1.89818 1.87458 1.87477 1.95436 1.95545 1.90370 1.89648 1.87496 1.87555 1.98525 2.14857 2.14854 1.93687 1.93834 1.93737 1.88817 1.87919 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8.354989 8.186680 6.693290 4.245555 4.968016 7.056534 1.527362 3.903757 3.760695 2.423064 4.356930 6.259281 6.686126 6.288336 7.686124 6.144476 7.733240 8.071929 7.257227 8.697369 7.902082 7.557032 8.235319 8.860719 2.579410 2.877191 0.000000 5.024583 6.326476 7.336681 7.237088 6.104807 4.909822 8.354864 6.692494 8.187136 6.259931 4.968128 7.060463 3.903756 1.527350 3.760658 4.356912 2.423056 4.244502 7.315368 6.622907 8.291044 7.552120 8.134011 8.080686 8.337000 9.092217 6.889472 6.151469 6.843323 7.879918 2.579380 2.877122 5.136998 0.000000 4.663014 5.843055 7.016070 7.170745 6.209823 4.910667 7.960879 6.006461 8.196898 6.585109 5.223430 7.249130 4.859455 2.357194 4.092709 5.028246 2.634102 3.707723 7.746291 7.141843 8.698077 8.087811 8.238381 8.021471 8.552471 9.183655 6.885742 6.204446 6.643208 7.863835 3.719767 4.183576 6.220066 1.329586 0.000000 5.984596 7.315487 8.329945 8.186140 6.996612 5.815160 9.363787 7.675547 9.122286 7.068415 5.133291 6.813918 4.435890 2.360187 4.521234 5.028008 3.309097 5.179569 6.911357 6.082250 7.792923 7.261253 8.054746 8.122378 8.344173 8.919952 6.520313 5.636345 6.623524 7.412874 3.014139 2.952359 5.533345 1.332398 2.150954 0.000000 5.807278 7.044493 7.995746 7.863138 6.753032 5.654977 8.988711 7.406679 8.765492 6.851218 6.117552 8.305074 4.280233 2.360643 4.571585 4.915593 3.348574 5.101051 8.472073 7.748750 9.456719 8.627348 9.361617 9.323623 9.491005 10.338780 8.199050 7.449976 8.171393 9.188055 2.947933 2.924997 5.276808 1.334427 2.150729 2.160013 0.000000 6.752239 7.862409 7.995616 7.045037 5.807932 5.654854 8.988578 8.764382 7.407719 5.102478 6.117462 8.301830 2.360647 4.280273 4.571523 3.348458 4.915582 6.849934 7.942021 7.468512 8.937874 7.442421 9.019927 9.316103 8.570173 9.997650 9.056466 8.633372 9.354338 10.031917 2.948069 2.925296 1.334433 5.276906 6.410415 5.758065 5.073882 0.000000 6.996600 8.186194 8.330190 7.315905 5.985006 5.815315 9.364049 9.122239 7.676113 5.180200 5.133353 6.809693 2.360187 4.435820 4.521348 3.309209 5.028020 7.068194 6.175769 5.681067 7.083031 5.626371 7.611335 8.113100 7.157186 8.478955 7.673858 7.268446 8.174047 8.538145 3.014048 2.952213 1.332369 5.533212 6.706710 5.614550 5.757698 2.160006 0.000000 6.209610 7.170620 7.016279 5.843622 4.663595 4.910757 7.961111 8.196601 6.007333 3.708796 5.223129 7.243557 2.357206 4.859481 4.092745 2.634106 5.028280 6.584618 6.904686 6.705132 7.882251 6.199526 7.679212 8.008935 7.041493 8.631787 8.268407 8.090174 8.572998 9.209166 3.719811 4.183656 1.329598 6.220103 7.187396 6.706803 6.410447 2.150726 2.150948 0.000000 C14H14BF6IN3O(2) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:.6539,3.0079,-1.1652;1.3063,4.2283,-1.1954;1.6435,4.8473,.0071;1.3105,4.2226,1.2079;.658,3.0024,1.1742;.3438,2.4171,.0037;2.1596,5.8092,.0085;1.5444,4.6833,-2.1569;1.552,4.6731,2.1707;.356,2.4458,2.0635;1.6615,-.4988,-.0035;3.7856,-2.1688,-.0038;-1.9254,-.1562,1.2571;-1.928,-.1511,-1.2554;-.3411,1.0105,.0015;-.9691,.6869,1.2777;-.9717,.6921,-1.2746;.3489,2.4555,-2.0561;3.2709,-3.2936,.8466;2.3794,-3.7657,.4095;4.0539,-4.0737,.9274;3.0284,-2.9623,1.8666;4.8562,-1.3139,.6104;5.065,-.4187,.0068;4.5957,-.9992,1.6313;5.7959,-1.8982,.673;3.9358,-2.465,-1.4678;3.0375,-2.9418,-1.8854;4.1571,-1.5596,-2.0513;4.7812,-3.1673,-1.6104;-2.4684,-.7689,.0001;-3.3017,-1.65,-.0008;-2.5879,-.5712,2.5692;-2.5932,-.5608,-2.5678;-2.0838,.1167,-3.5921;-2.4161,-1.859,-2.8095;-3.9051,-.3186,-2.5343;-3.8998,-.3286,2.5395;-2.4106,-1.8705,2.8051;-2.0761,.1019,3.5952; 0.1622944 0.1179049 0.1107760 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1701.65156192976 -1701.65156193 1 0.8371 1.506076504980e+03 -9.544703366512e+03 3.528780562516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572405054 LenY= 1572180852 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8371 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12110 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.18D-14 1.00D-09 XBig12= 5.43D+02 1.84D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.18D-14 1.00D-09 XBig12= 5.74D+01 1.83D+00. 120 vectors produced by pass 2 Test12= 7.18D-14 1.00D-09 XBig12= 3.07D+00 3.36D-01. 120 vectors produced by pass 3 Test12= 7.18D-14 1.00D-09 XBig12= 7.41D-02 4.81D-02. 120 vectors produced by pass 4 Test12= 7.18D-14 1.00D-09 XBig12= 1.64D-03 5.82D-03. 120 vectors produced by pass 5 Test12= 7.18D-14 1.00D-09 XBig12= 2.14D-05 5.01D-04. 120 vectors produced by pass 6 Test12= 7.18D-14 1.00D-09 XBig12= 2.19D-07 4.19D-05. 91 vectors produced by pass 7 Test12= 7.18D-14 1.00D-09 XBig12= 2.12D-09 3.32D-06. 39 vectors produced by pass 8 Test12= 7.18D-14 1.00D-09 XBig12= 1.81D-11 3.43D-07. 3 vectors produced by pass 9 Test12= 7.18D-14 1.00D-09 XBig12= 1.43D-13 3.28D-08. 3 vectors produced by pass 10 Test12= 7.18D-14 1.00D-09 XBig12= 1.33D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 976 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.649 -58.401 292.080 -0.149 0.090 188.138 358.860 -6.156 283.596 -0.020 0.000 224.139 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 C C C C C N H H H H I C C C B N N H C H H H C H H H C H H H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 13 13 19 19 19 19 19 19 0.00816 -0.00602 0.00792 -0.00602 0.00815 -0.03173 -0.00063 0.00027 0.00027 -0.00062 0.00022 0.18180 0.02403 0.02408 0.06721 -0.02976 -0.02979 -0.00062 -0.01986 0.00282 0.01512 0.00276 -0.01996 0.00280 0.00283 0.01517 -0.01982 0.00287 0.00276 0.01518 -0.02304 0.05249 -0.00736 -0.00738 -0.00036 0.00503 0.00312 0.00312 0.00502 -0.00036 9.16863 -6.76422 8.90125 -6.76592 9.16637 -10.25270 -2.80831 1.21743 1.21781 -2.78495 0.20035 204.37929 27.01159 27.07057 96.40276 -9.61532 -9.62656 -2.78503 -22.32765 12.58494 67.59542 12.35022 -22.43716 12.51536 12.65718 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C14H14BF6IN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:2.1864,-.091,2.2249;2.4006,-.0244,3.5908;2.1397,1.1697,4.2609;1.6745,2.266,3.5366;1.4797,2.1384,2.1721;1.7328,.9764,1.5421;2.2995,1.2459,5.3381;2.7688,-.9047,4.1176;1.4613,3.2194,4.02;1.1233,2.9442,1.5275;-.945,.0938,.0292;-3.5225,-.7164,-.0049;1.6055,2.1718,-1.9071;2.3627,-.2231,-1.85;1.446,.8492,.0094;1.356,2.1437,-.657;2.1253,-.2894,-.599;2.3678,-.9819,1.6204;-4.032,-.0127,-1.229;-3.4938,-.3227,-2.1362;-5.1009,-.2669,-1.3739;-3.9623,1.0806,-1.1356;-4.0299,-.2018,1.3112;-3.4933,-.6468,2.1617;-3.9563,.8931,1.3804;-5.1,-.4697,1.4174;-3.3688,-2.2055,-.1167;-2.834,-2.4963,-1.0323;-2.8419,-2.6321,.749;-4.3736,-2.6713,-.1571;2.043,.9734,-2.6962;2.171,.9851,-3.9021;1.4784,3.4901,-2.6678;3.0266,-1.4066,-2.551;3.335,-2.3638,-1.6813;2.2176,-1.9348,-3.4685;4.1546,-1.0312,-3.1571;2.6256,3.8054,-3.2721;.5256,3.4172,-3.5963;1.1685,4.4873,-1.8447; chk=6_TS_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 12 16 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 5 0 0 0 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_TS_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1169 A 1021 A 1021 1622 1169 106 105 2808.2245760249 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0298389391 0.000000 1.384142 0.000000 2.395201 1.393939 0.000000 2.745600 2.403385 1.393935 0.000000 2.339397 2.745600 2.395199 1.384141 0.000000 1.345881 2.375819 2.755889 2.375816 1.345877 0.000000 3.390038 2.162674 1.091682 2.162667 3.390033 3.847570 0.000000 2.140927 1.090021 2.172470 3.404255 3.835030 3.353380 2.516951 0.000000 3.835028 3.404251 2.172462 1.090019 2.140927 3.353376 2.516935 4.327561 0.000000 3.290779 3.834175 3.413680 2.190857 1.091696 2.060101 4.334572 4.922439 2.530315 0.000000 3.829009 4.887928 5.346081 4.886916 3.827776 3.199748 6.327667 5.612917 5.611314 3.827225 0.000000 6.160744 6.963488 7.335842 6.960242 6.157203 5.733805 8.142109 7.524008 7.518573 6.109962 2.702057 0.000000 4.746724 5.973428 6.271666 5.444889 4.081299 3.652686 7.337055 6.864068 6.020695 3.553253 3.817309 6.185142 0.000000 4.080861 5.444522 6.271605 5.973659 4.747031 3.652660 7.336989 6.020123 6.864464 4.793309 3.817408 6.187365 2.512459 0.000000 2.518105 3.807977 4.319667 3.807972 2.518100 1.564497 5.411249 4.658715 4.658709 2.607297 2.507583 5.209366 2.333992 2.333977 0.000000 3.740176 4.882120 5.074309 4.207406 2.831846 2.518045 6.134978 5.838289 4.800294 2.338195 3.157091 5.692527 1.275043 2.835218 1.458700 0.000000 2.831530 4.207153 5.074233 4.882211 3.740325 2.518006 6.134900 4.799932 5.838463 3.997723 3.157177 5.694941 2.835227 1.275055 1.458668 2.552374 0.000000 1.091704 2.190886 3.413703 3.834181 3.290772 2.060090 4.334605 2.530351 4.922444 4.119607 3.829312 6.116150 4.792710 3.552406 2.607269 3.997401 2.337583 0.000000 7.113667 8.037910 8.344262 7.776035 6.824489 6.472237 9.208639 8.696697 8.256836 6.551246 3.335241 1.501066 6.083816 6.428238 5.682003 5.831603 6.195565 7.072155 0.000000 7.165080 8.223821 8.653732 8.098963 7.025309 6.521892 9.585886 8.869589 8.660229 6.738966 3.370294 2.167591 5.681356 5.864375 5.511722 5.638429 5.825643 6.993225 1.099458 0.000000 8.129428 8.998823 9.286603 8.742645 7.852649 7.533133 10.104745 9.617471 9.182131 7.580909 4.401174 2.137208 7.155908 7.478936 6.783919 6.929389 7.267630 8.078268 1.108241 1.779621 0.000000 7.104444 8.002894 8.146488 7.416746 6.455689 6.294077 9.008201 8.766192 7.782769 6.035661 3.381527 2.168223 5.725912 6.497390 5.533071 5.444611 6.262841 7.205528 1.099478 1.786020 1.780112 0.000000 6.284068 6.824852 6.974625 6.601661 6.047564 5.886387 7.640235 7.388649 7.013975 6.041459 3.353713 1.501400 6.909988 7.131517 5.725791 6.195348 6.445298 6.452435 2.547174 3.490906 2.891509 2.763309 0.000000 5.707242 6.096534 6.279899 6.089397 5.699855 5.507352 6.872315 6.565551 6.553580 5.883078 3.404473 2.167918 7.106146 7.111039 5.591775 6.264804 6.270406 5.895589 3.491286 4.310149 3.902448 3.751836 1.099688 0.000000 6.278100 6.792428 6.747931 6.183775 5.632690 5.691961 7.411000 7.480058 6.459846 5.480016 3.395960 2.167420 6.585988 7.184082 5.573729 5.825368 6.503930 6.600507 2.763172 3.749492 3.200287 2.523009 1.099579 1.787756 0.000000 7.340816 7.821794 7.948982 7.607136 7.117885 6.985252 8.547986 8.330573 7.964570 7.099048 4.416898 2.138297 7.936820 8.150402 6.824420 7.267247 7.503521 7.488074 2.890139 3.902532 2.798647 3.196214 1.108274 1.779529 1.779565 0.000000 6.388605 7.196379 7.803766 7.666501 6.900436 6.237126 8.590507 7.569097 8.358968 7.028630 3.344068 1.501201 6.863600 6.307436 5.703440 6.444410 5.838521 6.117416 2.546629 2.763852 2.887746 3.491251 2.547716 2.763445 3.491155 2.892037 0.000000 6.449738 7.408338 8.136032 7.992515 7.096250 6.288264 8.996609 7.774685 8.754720 7.198043 3.376930 2.167423 6.501161 5.730755 5.531353 6.263068 5.445397 6.032306 2.764440 2.525576 3.197815 3.752052 3.490953 3.749318 4.309164 3.904239 1.099454 0.000000 5.824008 6.508380 7.183543 7.222155 6.592347 5.880263 7.907767 6.768388 7.966026 6.886490 3.398067 2.168278 7.064758 6.296463 5.572471 6.512040 5.654890 5.533812 3.491395 3.752681 3.899233 4.311738 2.762930 2.522274 3.750711 3.197177 1.099559 1.786454 0.000000 7.440784 8.181782 8.757553 8.637083 7.925876 7.313030 9.490621 8.509248 9.284139 8.036641 4.408603 2.137577 7.890947 7.364577 6.803631 7.500790 6.935681 7.173528 2.886831 3.194813 2.791224 3.899154 2.893532 3.201660 3.904279 2.802490 1.108267 1.779585 1.780053 0.000000 5.036951 6.375676 6.960535 6.376013 5.037361 4.249613 8.043035 7.105082 7.105634 4.750720 4.138740 6.408837 1.500051 1.500026 2.773408 2.449407 2.449402 4.749934 6.326965 5.713998 7.370360 6.205673 7.370173 7.541568 7.253676 8.368191 6.785733 6.212280 6.980744 7.804059 0.000000 6.220813 7.564038 8.165146 7.564424 6.221264 5.461792 9.244802 8.261031 8.261675 5.866528 5.094927 7.106263 2.389140 2.389096 3.980388 3.540750 3.540729 5.865667 6.827730 6.076068 7.799983 6.729005 8.187618 8.456794 8.090485 9.125826 7.429512 6.738372 7.735974 8.380069 1.212733 0.000000 6.104481 7.236840 7.336795 6.326977 5.025135 4.909873 8.354989 8.186680 6.693290 4.245555 4.968016 7.056534 1.527362 3.903757 3.760695 2.423064 4.356930 6.259281 6.686126 6.288336 7.686124 6.144476 7.733240 8.071929 7.257227 8.697369 7.902082 7.557032 8.235319 8.860719 2.579410 2.877191 0.000000 5.024583 6.326476 7.336681 7.237088 6.104807 4.909822 8.354864 6.692494 8.187136 6.259931 4.968128 7.060463 3.903756 1.527350 3.760658 4.356912 2.423056 4.244502 7.315368 6.622907 8.291044 7.552120 8.134011 8.080686 8.337000 9.092217 6.889472 6.151469 6.843323 7.879918 2.579380 2.877122 5.136998 0.000000 4.663014 5.843055 7.016070 7.170745 6.209823 4.910667 7.960879 6.006461 8.196898 6.585109 5.223430 7.249130 4.859455 2.357194 4.092709 5.028246 2.634102 3.707723 7.746291 7.141843 8.698077 8.087811 8.238381 8.021471 8.552471 9.183655 6.885742 6.204446 6.643208 7.863835 3.719767 4.183576 6.220066 1.329586 0.000000 5.984596 7.315487 8.329945 8.186140 6.996612 5.815160 9.363787 7.675547 9.122286 7.068415 5.133291 6.813918 4.435890 2.360187 4.521234 5.028008 3.309097 5.179569 6.911357 6.082250 7.792923 7.261253 8.054746 8.122378 8.344173 8.919952 6.520313 5.636345 6.623524 7.412874 3.014139 2.952359 5.533345 1.332398 2.150954 0.000000 5.807278 7.044493 7.995746 7.863138 6.753032 5.654977 8.988711 7.406679 8.765492 6.851218 6.117552 8.305074 4.280233 2.360643 4.571585 4.915593 3.348574 5.101051 8.472073 7.748750 9.456719 8.627348 9.361617 9.323623 9.491005 10.338780 8.199050 7.449976 8.171393 9.188055 2.947933 2.924997 5.276808 1.334427 2.150729 2.160013 0.000000 6.752239 7.862409 7.995616 7.045037 5.807932 5.654854 8.988578 8.764382 7.407719 5.102478 6.117462 8.301830 2.360647 4.280273 4.571523 3.348458 4.915582 6.849934 7.942021 7.468512 8.937874 7.442421 9.019927 9.316103 8.570173 9.997650 9.056466 8.633372 9.354338 10.031917 2.948069 2.925296 1.334433 5.276906 6.410415 5.758065 5.073882 0.000000 6.996600 8.186194 8.330190 7.315905 5.985006 5.815315 9.364049 9.122239 7.676113 5.180200 5.133353 6.809693 2.360187 4.435820 4.521348 3.309209 5.028020 7.068194 6.175769 5.681067 7.083031 5.626371 7.611335 8.113100 7.157186 8.478955 7.673858 7.268446 8.174047 8.538145 3.014048 2.952213 1.332369 5.533212 6.706710 5.614550 5.757698 2.160006 0.000000 6.209610 7.170620 7.016279 5.843622 4.663595 4.910757 7.961111 8.196601 6.007333 3.708796 5.223129 7.243557 2.357206 4.859481 4.092745 2.634106 5.028280 6.584618 6.904686 6.705132 7.882251 6.199526 7.679212 8.008935 7.041493 8.631787 8.268407 8.090174 8.572998 9.209166 3.719811 4.183656 1.329598 6.220103 7.187396 6.706803 6.410447 2.150726 2.150948 0.000000 C14H14BF6IN3O(2) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8751891999998 AuxInfo=1/0/N:3,2,4,1,5,31,13,14,33,34,15,38,39,40,35,36,37,11,16,17,6,32;19,23,27,12/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;4.3/rA:40nC3C3C3C3C3NHHHHIC3C3C3B4N2N2HCHHHCHHHCHHHC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s6s11;s13s15;s14s15;s1;s12;s19;s19;s19;s12;s23;s23;s23;s12;s27;s27;s27;s13s14;s31;s13;s14;s34;s34;s34;s33;s33;s33;/rC:.6539,3.0079,-1.1652;1.3063,4.2283,-1.1954;1.6435,4.8473,.0071;1.3105,4.2226,1.2079;.658,3.0024,1.1742;.3438,2.4171,.0037;2.1596,5.8092,.0085;1.5444,4.6833,-2.1569;1.552,4.6731,2.1707;.356,2.4458,2.0635;1.6615,-.4988,-.0035;3.7856,-2.1688,-.0038;-1.9254,-.1562,1.2571;-1.928,-.1511,-1.2554;-.3411,1.0105,.0015;-.9691,.6869,1.2777;-.9717,.6921,-1.2746;.3489,2.4555,-2.0561;3.2709,-3.2936,.8466;2.3794,-3.7657,.4095;4.0539,-4.0737,.9274;3.0284,-2.9623,1.8666;4.8562,-1.3139,.6104;5.065,-.4187,.0068;4.5957,-.9992,1.6313;5.7959,-1.8982,.673;3.9358,-2.465,-1.4678;3.0375,-2.9418,-1.8854;4.1571,-1.5596,-2.0513;4.7812,-3.1673,-1.6104;-2.4684,-.7689,.0001;-3.3017,-1.65,-.0008;-2.5879,-.5712,2.5692;-2.5932,-.5608,-2.5678;-2.0838,.1167,-3.5921;-2.4161,-1.859,-2.8095;-3.9051,-.3186,-2.5343;-3.8998,-.3286,2.5395;-2.4106,-1.8705,2.8051;-2.0761,.1019,3.5952; 0.1622944 0.1179049 0.1107760 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1147 1147 1147 1147 1147 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1702.56303101696 -1702.73348856310 -0.170457546134 -1703.25733830406 -0.523849740965 -1703.25911762868 -0.001779324621 -1703.25915003401 -0.000032405334 -1703.25917188123 -0.000021847218 -1703.25917321247 -0.000001331240 -1703.25917385306 -0.000000640583 -1703.25917408706 -0.000000234006 -1703.25917431765 -0.000000230586 -1703.25917438029 -0.000000062643 -1703.25917440890 -0.000000028612 -1703.25917441467 -0.000000005764 -1703.25917441707 -0.000000002403 -1703.25917441837 -0.000000001299 -1703.25917441882 -0.000000000453 -1703.25917441898 -0.000000000162 -1703.25917441905 -0.000000000067 -1703.25917441902 0.000000000035 -1703.25917441906 -0.000000000045 -1703.25917442 20 0.8373 1.512986362344e+03 -9.554360745548e+03 3.529920471700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570106114 LenY= 1568738384 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8373 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 C C C C C N H H H H I C C C B N N H C H H H C H H H C H H H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 13 17 13 13 19 19 19 19 19 19 0.00308 -0.00301 0.00285 -0.00301 0.00308 -0.02096 -0.00061 0.00025 0.00025 -0.00058 0.00085 0.09065 0.00766 0.00768 0.03925 -0.01447 -0.01448 -0.00058 -0.01273 0.00294 0.01615 0.00289 -0.01280 0.00293 0.00296 0.01619 -0.01268 0.00300 0.00289 0.01622 -0.01474 0.01643 -0.00553 -0.00554 -0.00032 0.00319 0.00168 0.00168 0.00319 -0.00032 3.46319 -3.38001 3.20306 -3.38025 3.46184 -6.77143 -2.70706 1.11465 1.11497 -2.59063 0.76832 101.91225 8.60788 8.63151 56.29411 -4.67694 -4.67922 -2.59194 -14.31239 13.15255 72.16891 12.93945 -14.39360 13.08613 13.24536 72.36859 -14.25139 13.41933 12.90487 72.47926 -16.56618 -9.95950 -6.21804 -6.22855 -1.34728 13.42646 7.08675 7.07058 13.41564 -1.34565 1.23575 -1.20607 1.14293 -1.20616 1.23527 -2.41621 -0.96595 0.39774 0.39785 -0.92440 0.27416 36.36482 3.07151 3.07994 20.08714 -1.66885 -1.66966 -0.92487 -5.10702 4.69316 25.75166 4.61712 -5.13599 4.66946 4.72627 25.82291 -5.08525 4.78835 4.60478 25.86240 -5.91122 -3.55380 -2.21875 -2.22250 -0.48074 4.79089 2.52873 2.52296 4.78703 -0.48016 1.15520 -1.12745 1.06843 -1.12753 1.15475 -2.25870 -0.90298 0.37181 0.37191 -0.86414 0.25628 33.99427 2.87128 2.87916 18.77769 -1.56006 -1.56082 -0.86458 -4.77410 4.38722 24.07296 4.31613 -4.80119 4.36506 4.41818 24.13956 -4.75375 4.47621 4.30460 24.17648 -5.52588 -3.32213 -2.07411 -2.07762 -0.44941 4.47858 2.36388 2.35849 4.47498 -0.44886 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 0.028700 -0.013862 0.029587 -0.013864 0.028669 -0.030791 0.000636 -0.000375 -0.000377 -0.000985 -0.041171 0.310025 0.006211 0.006177 0.059495 -0.053953 -0.054125 -0.000986 -0.008753 0.001144 -0.003205 -0.003222 0.011272 0.001444 -0.002954 0.006990 -0.006587 -0.004459 -0.004454 -0.001994 -0.004442 0.208401 -0.000411 -0.000411 0.000539 -0.004573 0.005302 0.005247 -0.004588 0.000545 -0.006827 0.004349 -0.005884 0.004350 -0.006808 -0.003412 0.002657 0.000888 0.000893 -0.000247 -0.000062 0.064713 0.063537 0.063567 0.009830 0.006352 0.006318 -0.000255 0.010878 0.004692 0.005679 -0.003656 -0.005819 0.005054 -0.000699 -0.002866 -0.006160 -0.003132 -0.005608 -0.002599 -0.002625 0.095796 -0.000726 -0.000721 0.000125 0.000474 -0.002851 -0.002795 0.000586 0.000121 -0.021873 0.009513 -0.023703 0.009514 -0.021861 0.034204 -0.003293 -0.000513 -0.000516 0.001232 0.041233 -0.374737 -0.069748 -0.069745 -0.069325 0.047601 0.047806 0.001240 -0.002125 -0.005836 -0.002475 0.006878 -0.005453 -0.006498 0.003654 -0.004124 0.012747 0.007591 0.010061 0.004592 0.007067 -0.304196 0.001137 0.001132 -0.000664 0.004099 -0.002450 -0.002451 0.004002 -0.000666 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 -0.025036 0.012861 -0.027923 0.012865 -0.025034 0.031234 0.001253 0.000611 0.000609 -0.000025 0.062904 -0.548436 -0.111248 -0.111415 -0.095443 0.086801 0.087068 -0.000021 0.002221 0.007823 -0.001130 0.001937 0.008853 0.008516 0.003481 0.001996 -0.002944 0.001414 0.000543 -0.003612 0.029715 -0.453272 -0.001474 -0.001480 -0.001903 0.011550 0.010525 0.010536 0.011549 -0.001906 0.000293 0.000412 -0.000159 -0.000268 -0.000590 0.000185 -0.000004 0.000332 -0.000330 -0.000360 0.000084 0.000310 0.009046 -0.009677 -0.000327 0.004586 -0.003979 0.000367 -0.001441 -0.002719 -0.000561 -0.004700 0.008983 -0.000186 0.006043 0.004434 -0.007526 0.004944 -0.003358 -0.003836 0.000066 -0.001507 -0.000354 0.000353 -0.001840 0.012259 0.011582 -0.011541 -0.012189 0.001822 0.000068 0.000351 0.000090 -0.000422 0.000090 -0.000141 0.000011 0.000438 -0.000435 -0.000666 -0.000055 -0.000270 -0.013757 0.014560 0.000254 -0.003990 0.003622 0.000661 -0.012283 -0.002561 -0.006003 -0.006581 0.003821 0.000682 0.006906 0.001689 0.008632 0.005897 -0.004312 0.004344 -0.000048 0.001333 0.000799 -0.000804 -0.000608 0.016613 0.007040 -0.007051 -0.016608 0.000617 -0.0451 -0.0794 0.9958 0.4568 0.8849 0.0913 0.8884 -0.459 0.0036 -0.0219 -0.0197 0.0416 -2.938 -2.649 5.587 -1.048 -0.945 1.994 -0.98 -0.884 1.864 1 C 13 0.8882 -0.4593 -0.0068 -0.1284 -0.2626 0.9563 0.4411 0.8486 0.2922 -0.0205 0.0094 0.0112 -2.753 1.256 1.497 -0.982 0.448 0.534 -0.918 0.419 0.499 2 C 13 0.0018 -0.0022 1.0 0.4816 0.8764 0.001 0.8764 -0.4816 -0.0027 -0.0237 -0.0212 0.0449 -3.181 -2.849 6.029 -1.135 -1.016 2.151 -1.061 -0.95 2.011 3 C 13 0.8882 -0.4594 0.0015 0.1321 0.2585 0.9569 0.44 0.8497 -0.2903 -0.0205 0.0094 0.0112 -2.753 1.256 1.497 -0.982 0.448 0.534 -0.918 0.419 0.499 4 C 13 0.0488 0.0751 0.996 0.4567 0.8851 -0.0891 0.8883 -0.4592 -0.0089 -0.0219 -0.0197 0.0416 -2.937 -2.648 5.585 -1.048 -0.945 1.993 -0.98 -0.883 1.863 5 C 13 0.8371 -0.5471 -0.0027 0.5471 0.8371 0.001 0.0017 -0.0023 1.0 -0.0512 0.017 0.0342 -1.975 0.656 1.319 -0.705 0.234 0.471 -0.659 0.219 0.44 6 N 14 0.0016 -0.0021 1.0 0.9021 -0.4315 -0.0024 0.4315 0.9021 0.0012 -0.0033 0.0 0.0033 -1.757 0.02 1.737 -0.627 0.007 0.62 -0.586 0.007 0.58 7 H 1 -0.6753 0.0543 0.7355 0.6324 -0.4706 0.6154 0.3795 0.8807 0.2834 -8.0E-4 -5.0E-4 0.0013 -0.419 -0.27 0.689 -0.15 -0.096 0.246 -0.14 -0.09 0.23 8 H 1 0.6737 -0.0535 0.7371 0.6353 -0.4677 -0.6146 0.3776 0.8823 -0.281 -8.0E-4 -5.0E-4 0.0013 -0.419 -0.27 0.689 -0.15 -0.096 0.246 -0.14 -0.09 0.23 9 H 1 0.9582 0.1976 0.2071 -0.2553 0.9171 0.3063 -0.1294 -0.3463 0.9291 -0.0011 -5.0E-4 0.0015 -0.57 -0.247 0.816 -0.203 -0.088 0.291 -0.19 -0.082 0.272 10 H 1 0.8095 -0.5871 -8.0E-4 0.0 -0.0013 1.0 0.5871 0.8095 0.001 -0.0868 0.0412 0.0456 -9.33 4.432 4.897 -3.329 1.582 1.748 -3.112 1.478 1.634 11 I 127 0.0818 0.1027 0.9913 0.6198 0.7737 -0.1313 0.7805 -0.6252 4.0E-4 -0.3747 -0.3746 0.7494 -50.286 -50.27 100.556 -17.943 -17.937 35.881 -16.774 -16.768 33.542 12 C 13 0.777 0.6145 0.1366 -0.1532 -0.0257 0.9879 -0.6106 0.7885 -0.0742 -0.0802 -0.0708 0.151 -10.76 -9.5 20.259 -3.839 -3.39 7.229 -3.589 -3.169 6.758 13 C 13 0.7768 0.615 -0.1356 0.1552 0.0217 0.9876 -0.6104 0.7882 0.0786 -0.0804 -0.0709 0.1513 -10.783 -9.52 20.303 -3.847 -3.397 7.245 -3.597 -3.176 6.772 14 C 13 0.0015 -0.0014 1.0 0.6116 0.7911 2.0E-4 0.7911 -0.6116 -0.002 -0.0693 -0.064 0.1333 -11.87 -10.951 22.82 -4.235 -3.907 8.143 -3.959 -3.653 7.612 15 B 11 0.8143 -0.5793 -0.037 0.0471 0.0024 0.9989 0.5786 0.8151 -0.0292 -0.1159 0.0478 0.0681 -4.471 1.844 2.627 -1.595 0.658 0.937 -1.491 0.615 0.876 16 N 14 0.8143 -0.5795 0.0325 -0.0449 -0.007 0.999 0.5787 0.815 0.0317 -0.1162 0.048 0.0683 -4.483 1.85 2.633 -1.6 0.66 0.94 -1.495 0.617 0.878 17 N 14 0.9589 0.1932 -0.2077 -0.2507 0.9196 -0.3023 0.1326 0.342 0.9303 -0.0011 -5.0E-4 0.0015 -0.57 -0.249 0.819 -0.204 -0.089 0.292 -0.19 -0.083 0.273 18 H 1 0.1644 0.4954 0.853 0.9817 -0.1668 -0.0924 0.0965 0.8525 -0.5137 -0.0095 -0.009 0.0185 -1.28 -1.207 2.487 -0.457 -0.431 0.887 -0.427 -0.403 0.829 19 C 13 0.3522 -0.0314 0.9354 0.7049 -0.6485 -0.2872 0.6157 0.7605 -0.2063 -0.0068 -0.0049 0.0117 -3.614 -2.638 6.253 -1.29 -0.941 2.231 -1.206 -0.88 2.086 20 H 1 0.3448 0.4544 0.8214 0.9367 -0.1096 -0.3325 -0.061 0.8841 -0.4634 -0.006 -0.0029 0.0089 -3.218 -1.533 4.751 -1.148 -0.547 1.695 -1.073 -0.511 1.585 21 H 1 0.1356 0.8746 0.4654 0.9374 -0.2654 0.2257 -0.3209 -0.4057 0.8558 -0.0069 -0.0049 0.0118 -3.659 -2.615 6.275 -1.306 -0.933 2.239 -1.221 -0.872 2.093 22 H 1 -0.3815 0.924 -0.0251 -0.3524 -0.1203 0.9281 0.8545 0.3629 0.3716 -0.0096 -0.0094 0.0189 -1.285 -1.256 2.541 -0.459 -0.448 0.907 -0.429 -0.419 0.848 23 C 13 0.3004 -0.2694 0.915 0.7172 -0.5686 -0.4029 0.6288 0.7772 0.0224 -0.0068 -0.0052 0.012 -3.607 -2.777 6.383 -1.287 -0.991 2.278 -1.203 -0.926 2.129 24 H 1 0.7306 0.2885 -0.6189 -0.5364 0.8032 -0.2589 0.4224 0.5212 0.7416 -0.0067 -0.0053 0.0119 -3.574 -2.801 6.375 -1.275 -1.0 2.275 -1.192 -0.934 2.127 25 H 1 -0.2606 -0.3242 0.9094 -0.2923 0.9242 0.2457 0.9201 0.2018 0.3357 -0.006 -0.003 0.009 -3.2 -1.626 4.826 -1.142 -0.58 1.722 -1.067 -0.543 1.61 26 H 1 0.0629 0.9375 -0.3423 0.9504 0.0484 0.3073 -0.3046 0.3446 0.8879 -0.0095 -0.0092 0.0187 -1.276 -1.231 2.507 -0.455 -0.439 0.894 -0.426 -0.41 0.836 27 C 13 0.7489 0.4774 -0.4596 -0.5911 0.7947 -0.1378 0.2994 0.3749 0.8774 -0.0066 -0.0052 0.0118 -3.517 -2.778 6.295 -1.255 -0.991 2.246 -1.173 -0.927 2.1 28 H 1 0.1814 0.9434 0.2778 0.9622 -0.2286 0.1481 -0.2032 -0.2404 0.9492 -0.0068 -0.0051 0.0119 -3.614 -2.721 6.335 -1.29 -0.971 2.26 -1.205 -0.908 2.113 29 H 1 0.6142 0.7829 -0.0988 0.6672 -0.4484 0.5947 -0.4213 0.4312 0.7978 -0.006 -0.003 0.009 -3.191 -1.593 4.784 -1.139 -0.568 1.707 -1.064 -0.531 1.596 30 H 1 0.7178 -0.6962 -0.002 0.001 -0.0018 1.0 0.6962 0.7178 6.0E-4 -0.0333 0.0071 0.0262 -4.464 0.948 3.515 -1.593 0.338 1.254 -1.489 0.316 1.173 31 C 13 0.6621 0.7494 -0.0027 0.0034 6.0E-4 1.0 0.7494 -0.6621 -0.0022 -0.3047 -0.3042 0.6089 22.045 22.012 -44.057 7.866 7.854 -15.72 7.353 7.342 -14.696 32 O 17 0.6403 0.759 -0.1176 0.6333 -0.435 0.6401 -0.4347 0.4843 0.7592 -0.0021 2.0E-4 0.0018 -0.281 0.033 0.248 -0.1 0.012 0.089 -0.094 0.011 0.083 33 C 13 0.6407 0.7585 0.1189 -0.6317 0.4328 0.6432 0.4364 -0.4872 0.7564 -0.0021 2.0E-4 0.0019 -0.281 0.033 0.249 -0.1 0.012 0.089 -0.094 0.011 0.083 34 C 13 0.6031 0.4989 0.6224 -0.1496 -0.6957 0.7026 0.7835 -0.5169 -0.3449 -0.0029 3.0E-4 0.0026 -1.474 0.166 1.308 -0.526 0.059 0.467 -0.492 0.055 0.436 35 F 19 -0.2621 0.7996 -0.5403 0.8474 -0.0773 -0.5254 0.4619 0.5955 0.6573 -0.0145 -0.0132 0.0278 -7.301 -6.643 13.945 -2.605 -2.371 4.976 -2.435 -2.216 4.651 36 F 19 -0.6696 0.2701 0.6919 -0.1924 0.8366 -0.5129 0.7174 0.4766 0.5082 -0.0109 -0.0096 0.0205 -5.48 -4.815 10.295 -1.955 -1.718 3.673 -1.828 -1.606 3.434 37 F 19 0.671 -0.2725 0.6896 -0.1915 0.8348 0.5162 0.7163 0.4784 -0.5079 -0.0109 -0.0096 0.0205 -5.471 -4.807 10.279 -1.952 -1.715 3.668 -1.825 -1.604 3.429 38 F 19 -0.2583 0.7974 0.5453 0.8489 -0.0821 0.5222 -0.4612 -0.5978 0.6557 -0.0145 -0.0132 0.0277 -7.288 -6.631 13.919 -2.601 -2.366 4.967 -2.431 -2.212 4.643 39 F 19 PT17092.200S 2024-07-22T19:44:18.000 -24.82962 -24.82961 -24.82887 -24.82886 -24.82838 -24.82834 -19.25197 -14.54703 -14.43866 -14.43866 -10.52511 -10.52510 -10.38660 -10.38658 -10.38640 -10.36677 -10.35739 -10.35739 -10.35354 -10.35352 -10.33817 -10.29017 -10.28798 -10.28665 -6.93075 -6.89776 -4.94886 -4.93965 -4.93957 -1.98320 -1.98063 -1.98052 -1.97253 -1.97252 -1.41462 -1.41456 -1.32200 -1.32195 -1.32162 -1.32160 -1.16205 -1.13863 -1.05292 -1.00987 -0.97141 -0.92878 -0.92753 -0.84609 -0.83134 -0.80125 -0.79947 -0.79586 -0.79405 -0.78116 -0.75540 -0.73732 -0.72084 -0.70222 -0.68271 -0.67952 -0.67903 -0.67545 -0.64314 -0.64017 -0.63524 -0.61691 -0.61115 -0.59505 -0.57799 -0.57002 -0.56899 -0.55856 -0.55319 -0.55302 -0.55045 -0.54991 -0.54801 -0.54117 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1703.2591744 S2=0.837317 S2-1=0. S2A=0.752353 RMSD=1.526e-09 Dipole=-0.8128953,-0.1444456,4.5971416 Quadrupole=2.3296351,-9.8508687,7.5212335,4.6741995,14.6826356,5.0870091 PG=C01 [X(C14H14B1F6I1N3O1)] 0 2.1864282372 -0.09104306 2.2249204444 0 2.4005743298 -0.0243965231 3.5907713494 0 2.1396858464 1.1697154857 4.2609193767 0 1.674469379 2.2660385816 3.5365541036 0 1.4796889765 2.1384214455 2.1721420969 0 1.7327892245 0.9763664955 1.542100413 0 2.2995006548 1.2458838816 5.3381501783 0 2.7687973155 -0.9047266755 4.1176260651 0 1.4613287506 3.2194435726 4.0200112444 0 1.1233124224 2.9441927052 1.5275277385 0 -0.9449882053 0.0938105991 0.0291593968 0 -3.5224901987 -0.71639864 -0.0048649316 0 1.6054627074 2.1717942276 -1.9070814472 0 2.362720233 -0.2231490429 -1.8499898714 0 1.4460348824 0.8491840147 0.0093750793 0 1.3560031968 2.1436523674 -0.6569965475 0 2.1252524016 -0.289351245 -0.5989941514 0 2.3677722293 -0.9818541301 1.6204467275 0 -4.0319896439 -0.0127244432 -1.2289774148 0 -3.4938187882 -0.3227264103 -2.1362141617 0 -5.1009164573 -0.2668903138 -1.3738692045 0 -3.962317507 1.0805667579 -1.1356417219 0 -4.0298649587 -0.2017857028 1.3111695203 0 -3.4933436873 -0.6467502832 2.1617375631 0 -3.9562655114 0.8931418806 1.3803885656 0 -5.1000068141 -0.4696988605 1.4174199878 0 -3.3687506471 -2.2055116533 -0.1167203249 0 -2.8339752156 -2.496310815 -1.0322798499 0 -2.8418678287 -2.6320937418 0.7489890068 0 -4.3735608272 -2.6713270139 -0.1570834632 0 2.0429834949 0.9734368753 -2.6961754119 0 2.1709701394 0.9851296158 -3.9020796192 0 1.4783737488 3.4901338059 -2.6677807433 0 3.0266115895 -1.4066075078 -2.5510417139 0 3.335006182 -2.3638447119 -1.6813360221 0 2.2175651791 -1.9348442266 -3.4684810431 0 4.1546336846 -1.0312437825 -3.1571481158 0 2.625575295 3.8053904311 -3.2721418437 0 0.5256121917 3.4171766803 -3.5962904186 0 1.1685173784 4.48730841 -1.8446996258