Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 74 75 343 (5D, 7F) def2SVP 90 90 C1[X(C14H13BIN2O)] C1[X(C14H13BIN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 349.8780699999999 0 2 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:-1.9124,1.6437,.035;-2.7009,3.7466,-.029;-1.3921,3.8039,.3348;-3.4345,4.5326,-.1769;-.7538,4.6511,.5633;-2.9892,2.4094,-.2078;-3.8838,2.016,-.479;-.9433,2.5022,.3659;.0022,2.1585,.5486;-2.5207,-.567,-1.3343;-2.4186,-.6379,1.3206;-3.4089,-1.5775,-1.2744;-2.2345,-.1882,-2.3233;-3.3085,-1.6476,1.2757;-2.0615,-.3063,2.3031;-3.8704,-2.1764,.0065;-3.8495,-2.0366,-2.1659;-3.6805,-2.152,2.1737;-1.9097,.0365,-.0122;-4.6942,-3.0746,.0118;3.9185,-.5647,1.1673;3.2696,-.3239,-.03;3.9236,-.0154,-1.2087;5.3214,.0541,-1.1811;6.0126,-.1826,.0085;5.3163,-.4913,1.1784;3.3635,-.8093,2.0767;3.3723,.1644,-2.1353;5.8716,.2922,-2.0953;7.1034,-.1282,.0235;5.8624,-.6792,2.1066;.5958,-.4503,-.0599; /usr/local/CompChem/Gaussian/g16/g16 Output=22_PhI_TS.log chk=22_PhI_TS.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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 -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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3434 1.3363 1.6079 1.3596 1.0852 1.3796 1.0851 1.3772 1.0143 1.0225 1.3467 1.097 1.5766 1.3467 1.0967 1.578 1.4875 1.0952 1.4853 1.095 1.2188 2.5527 1.3829 1.3998 1.0931 1.3829 2.677 1.3998 1.0931 1.396 1.0932 1.396 1.0923 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 105.0598 124.4578 130.4075 131.0453 106.0578 122.8961 130.9535 106.2566 122.7882 111.1991 122.2918 126.5077 111.4263 119.9256 128.5417 118.116 120.3653 121.517 118.1486 120.3578 121.4932 123.0279 122.9316 114.0388 123.0516 122.8526 114.0957 118.3702 120.6774 120.9515 113.987 113.6947 101.1167 114.8185 106.9585 104.5285 117.7975 121.4001 120.8018 123.6996 118.0437 118.2559 117.809 121.3765 120.8139 120.1876 119.7903 120.022 120.3092 119.8471 119.8436 120.1971 119.7757 120.027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 19 19 32 32 22 22 9 9 -1 -2 166.2739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5577 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 10 10 11 11 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 32 1 11 32 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 21 23 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 31 -0.075 -179.6628 177.0605 -2.5272 -0.0554 -176.6191 -176.9534 6.4829 51.0085 -83.1775 165.3885 -132.6251 93.1889 -18.2451 -0.3416 -179.8681 179.3286 -0.198 0.1755 179.7419 179.8793 -0.5543 0.1637 176.3555 -179.411 -3.2191 179.8427 0.3436 0.3122 -179.1869 -133.4483 0.2119 115.6779 47.0374 -179.3024 -63.8364 179.572 -0.5092 -0.6152 179.3036 133.7344 -0.0609 -116.9214 -46.4592 179.7456 62.8851 -0.9669 178.6965 178.5728 -1.7638 1.129 -178.5334 -178.7962 1.5413 97.569 -74.9604 -144.8098 42.6607 -18.7696 168.701 -0.0635 -179.7186 -179.7733 0.5716 0.059 -179.7928 179.7706 -0.0812 0.0649 179.7754 179.7193 -0.5702 -0.0618 179.7924 -179.774 0.0802 0.0612 179.9192 -179.7927 0.0654 -0.0597 179.7917 -179.9178 -0.0664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 363 A 343 A 608 363 1443.2472174305 32 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 5 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02340 0.00027 0.00116 0.00357 0.00399 0.00740 0.00944 0.01004 0.01089 0.01173 0.01376 0.01430 0.01511 0.01667 0.01711 0.01860 0.01919 0.01966 0.02019 0.02136 0.02179 0.02343 0.02398 0.02491 0.02714 0.03029 0.03039 0.03569 0.04123 0.04336 0.04725 0.04742 0.05668 0.06390 0.07580 0.09753 0.09913 0.10489 0.10520 0.10618 0.10664 0.10773 0.10967 0.11335 0.11394 0.11565 0.12140 0.12201 0.13312 0.14557 0.16503 0.17220 0.18657 0.19439 0.19722 0.22417 0.22625 0.23681 0.24049 0.24209 0.27446 0.28436 0.29189 0.32030 0.35246 0.35340 0.35811 0.35957 0.36020 0.36070 0.36232 0.36296 0.36507 0.37105 0.38466 0.38583 0.42409 0.42807 0.43012 0.44500 0.46715 0.47820 0.48330 0.48845 0.49578 0.52735 0.53927 0.60588 0.60897 0.86719 1.040267039e-10 -1.36262009e-08 Linear search 1 2 0.00131136 0.00000095 0.00000055 0.00000001 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 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 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 2.53823 2.52784 3.03553 2.56887 2.05076 2.60715 2.05058 2.60365 1.91703 1.92831 2.54696 2.07425 2.97996 2.54700 2.07336 2.98284 2.80868 2.06976 2.80379 2.06934 2.30508 4.67823 2.61772 2.64400 2.06591 2.61755 4.81137 2.64389 2.06583 2.63749 2.06581 2.63745 2.06411 2.06577 1.83222 2.17469 2.27449 2.28666 1.85125 2.14527 2.28549 1.85422 2.14343 1.94208 2.13052 2.21052 1.94500 2.09954 2.23611 2.05815 2.10488 2.11999 2.05908 2.10436 2.11969 2.14731 2.14511 1.99074 2.14818 2.14310 1.99190 2.06425 2.10664 2.11228 1.98373 1.97757 1.78524 1.99705 1.87115 1.82434 2.06355 2.11530 2.10433 2.14571 2.06610 2.07136 2.06380 2.11460 2.10478 2.09765 2.09065 2.09488 2.09783 2.09272 2.09263 2.09783 2.09035 2.09500 2.89644 3.18803 -0.00171 -3.13122 3.08149 -0.04802 -0.00077 -3.07189 -3.07932 0.13275 0.78722 -1.53169 2.79808 -2.42838 1.53589 -0.41752 -0.00692 -3.13897 3.12829 -0.00377 0.00352 3.13235 3.13937 -0.01498 0.00294 3.06717 -3.13009 -0.06586 3.13867 0.00506 0.01696 -3.11665 -2.33289 -0.02336 1.99087 0.82929 3.13883 -1.13013 3.13126 -0.00899 -0.02155 3.12139 2.33811 0.02564 -2.01564 -0.81509 -3.12756 1.11434 -0.01042 3.12368 3.12384 -0.02525 0.01288 -3.12120 -3.12996 0.01916 1.73656 -1.26827 -2.49026 0.78809 -0.29392 2.98443 -0.00218 -3.13824 -3.13831 0.00882 0.00154 -3.13747 3.13770 -0.00131 0.00222 3.13838 3.13826 -0.00876 -0.00162 3.13739 -3.13781 0.00119 0.00108 3.14030 -3.13792 0.00130 -0.00104 3.13797 -3.14026 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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2.05076 2.60716 2.05058 2.60366 1.91703 1.92830 2.54695 2.07425 2.97996 2.54700 2.07336 2.98284 2.80868 2.06976 2.80379 2.06934 2.30508 4.67814 2.61772 2.64400 2.06591 2.61754 4.81142 2.64389 2.06583 2.63750 2.06581 2.63745 2.06411 2.06577 1.83222 2.17474 2.27445 2.28666 1.85124 2.14527 2.28549 1.85422 2.14343 1.94208 2.13050 2.21053 1.94500 2.09958 2.23607 2.05814 2.10488 2.11999 2.05908 2.10436 2.11969 2.14731 2.14511 1.99074 2.14818 2.14310 1.99190 2.06425 2.10663 2.11228 1.98373 1.97756 1.78523 1.99705 1.87118 1.82433 2.06354 2.11530 2.10434 2.14572 2.06602 2.07143 2.06380 2.11460 2.10477 2.09765 2.09066 2.09488 2.09783 2.09272 2.09263 2.09783 2.09035 2.09500 2.89638 3.18783 -0.00170 -3.13116 3.08144 -0.04802 -0.00079 -3.07181 -3.07927 0.13288 0.78625 -1.53265 2.79715 -2.42942 1.53487 -0.41852 -0.00692 -3.13897 3.12828 -0.00377 0.00352 3.13229 3.13937 -0.01504 0.00295 3.06708 -3.13007 -0.06594 3.13865 0.00505 0.01695 -3.11665 -2.33278 -0.02327 1.99097 0.82941 3.13893 -1.13002 3.13125 -0.00898 -0.02153 3.12142 2.33800 0.02555 -2.01577 -0.81517 -3.12762 1.11424 -0.01048 3.12364 3.12377 -0.02530 0.01293 -3.12116 -3.12991 0.01918 1.73831 -1.26643 -2.48846 0.79000 -0.29211 2.98634 -0.00220 -3.13816 -3.13834 0.00889 0.00154 -3.13746 3.13771 -0.00129 0.00225 3.13841 3.13819 -0.00883 -0.00163 3.13738 -3.13783 0.00119 0.00107 3.14030 -3.13793 0.00130 -0.00103 3.13797 -3.14026 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.006407 0.001311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.761091e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3432 1.3377 1.6063 1.3594 1.0852 1.3796 1.0851 1.3778 1.0144 1.0204 1.3478 1.0976 1.5769 1.3478 1.0972 1.5785 1.4863 1.0953 1.4837 1.095 1.2198 2.4756 1.3852 1.3991 1.0932 1.3851 2.5461 1.3991 1.0932 1.3957 1.0932 1.3957 1.0923 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 104.9785 124.6007 130.3189 131.0157 106.0686 122.9147 130.9491 106.239 122.8096 111.273 122.0696 126.6533 111.4404 120.2945 128.1196 117.9231 120.6005 121.4663 117.9766 120.5709 121.4493 123.0317 122.9058 114.0611 123.0817 122.7908 114.1274 118.2728 120.7013 121.0245 113.6593 113.3064 102.287 114.4228 107.2088 104.5268 118.2325 121.1976 120.5691 122.94 118.3791 118.6801 118.2471 121.1574 120.5948 120.1865 119.7855 120.0278 120.1967 119.9042 119.8989 120.1969 119.7682 120.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 19 32 22 9 -1 165.9538 -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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 10 10 11 11 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 32 1 11 32 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 21 23 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 -0.098 -179.4056 176.5563 -2.7513 -0.0443 -176.0064 -176.432 7.6059 45.1043 -87.7596 160.3181 -139.1362 87.9999 -23.9224 -0.3962 -179.8499 179.2378 -0.2159 0.2018 179.4704 179.8729 -0.8585 0.1683 175.7358 -179.3408 -3.7732 179.8327 0.2901 0.9718 -178.5709 -133.6648 -1.3382 114.0683 47.5151 179.8418 -64.7517 179.4078 -0.515 -1.2349 178.8424 133.9638 1.4693 -115.4879 -46.7014 -179.196 63.8468 -0.5969 178.9737 178.9826 -1.4468 0.7379 -178.8313 -179.3333 1.0975 99.4976 -72.6665 -142.6816 45.1544 -16.8406 170.9953 -0.125 -179.8078 -179.8119 0.5054 0.0881 -179.7638 179.777 -0.0749 0.1274 179.8162 179.8092 -0.502 -0.0928 179.759 -179.7834 0.0684 0.0617 179.9258 -179.7898 0.0743 -0.0593 179.7922 -179.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0202393050 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 0 349.8780699999999 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AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:1.8567,1.6476,-.0428;2.6594,3.7441,.0689;1.391,3.8108,-.4155;3.3849,4.5244,.2752;.7865,4.662,-.7112;2.9141,2.4063,.2897;3.7754,2.0042,.6439;.9318,2.513,-.4729;.0006,2.1852,-.7308;2.4565,-.5557,1.3304;2.3459,-.6351,-1.3187;3.3302,-1.5803,1.2729;2.1826,-.1687,2.3204;3.2219,-1.6584,-1.273;1.997,-.2999,-2.3034;3.7764,-2.1938,-.0052;3.7686,-2.0393,2.1655;3.5874,-2.1668,-2.1714;1.8327,.0424,.0114;4.5838,-3.1082,-.0087;-3.7991,-.6122,-1.1433;-3.1365,-.3235,.0385;-3.7952,.0345,1.2032;-5.1924,.1034,1.1794;-5.8891,-.1823,.0042;-5.1963,-.5395,-1.1535;-3.2505,-.8949,-2.0456;-3.2429,.2535,2.1209;-5.738,.3796,2.0855;-6.98,-.1282,-.0089;-5.7449,-.766,-2.0715;-.5936,-.4469,.0614; 0.4521720 0.1586422 0.1290041 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= 357 357 357 357 357 MxSgAt= 32 MxSgA2= 32. 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= 357 357 357 357 357 MxSgAt= 32 MxSgA2= 32. 1 0.8009 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9684 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 4.04D-14 1.01D-09 XBig12= 1.70D-01 1.12D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.04D-14 1.01D-09 XBig12= 3.55D-02 7.08D-02. 93 vectors produced by pass 2 Test12= 4.04D-14 1.01D-09 XBig12= 6.36D-04 4.93D-03. 93 vectors produced by pass 3 Test12= 4.04D-14 1.01D-09 XBig12= 1.28D-05 8.30D-04. 93 vectors produced by pass 4 Test12= 4.04D-14 1.01D-09 XBig12= 2.23D-07 9.39D-05. 93 vectors produced by pass 5 Test12= 4.04D-14 1.01D-09 XBig12= 2.14D-09 7.15D-06. 93 vectors produced by pass 6 Test12= 4.04D-14 1.01D-09 XBig12= 2.30D-11 8.65D-07. 86 vectors produced by pass 7 Test12= 4.04D-14 1.01D-09 XBig12= 1.99D-13 6.45D-08. 30 vectors produced by pass 8 Test12= 4.04D-14 1.01D-09 XBig12= 1.80D-15 4.63D-09. 4 vectors produced by pass 9 Test12= 4.04D-14 1.01D-09 XBig12= 2.46D-16 1.30D-09. 2 vectors produced by pass 10 Test12= 4.04D-14 1.01D-09 XBig12= 1.65D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 773 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 347.744 -44.243 209.576 7.403 9.424 199.906 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 C C C H H N H N H C C C H C H C H H B O C C C C C C H H H H H I 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 -0.01703 0.00045 -0.00058 0.00005 0.00004 0.01531 -0.00008 0.00224 -0.00011 -0.01455 -0.01738 0.01647 0.00096 0.01653 0.00101 -0.01411 -0.00108 -0.00116 0.04291 0.02769 -0.00117 0.51907 -0.00206 0.04333 -0.01003 0.04377 0.00721 0.00715 0.00169 0.00082 0.00169 0.00031 -19.15028 0.51010 -0.65066 0.20714 0.15905 4.94732 -0.36910 0.72357 -0.51138 -16.35639 -19.53326 18.51839 4.29259 18.58763 4.50406 -15.86042 -4.82693 -5.20427 61.54493 -16.78546 -1.31775 583.53191 -2.31752 48.71299 -11.27012 49.21025 32.24909 31.96380 7.53834 3.65234 7.57540 0.27763 -6.83330 0.18202 -0.23217 0.07391 0.05675 1.76533 -0.13170 0.25819 -0.18247 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1.232 1.722 10 C 13 0.8102 0.5702 -0.1356 0.3206 -0.2373 0.917 -0.4907 0.7865 0.3751 -0.0677 0.0295 0.0382 -9.09 3.959 5.131 -3.244 1.413 1.831 -3.032 1.321 1.711 11 C 13 0.6463 -0.6145 -0.4524 0.3583 -0.2791 0.8909 0.6738 0.7379 -0.0398 -0.0449 -0.042 0.0869 -6.029 -5.635 11.665 -2.151 -2.011 4.162 -2.011 -1.88 3.891 12 C 13 -0.1692 0.6548 0.7366 0.7577 0.5644 -0.3277 0.6303 -0.5027 0.5916 -0.0033 -0.0016 0.0049 -1.75 -0.847 2.597 -0.624 -0.302 0.927 -0.584 -0.283 0.866 13 H 1 0.69 -0.6178 0.3772 -0.2419 0.2943 0.9246 0.6822 0.7292 -0.0537 -0.0462 -0.0429 0.0891 -6.194 -5.759 11.954 -2.21 -2.055 4.265 -2.066 -1.921 3.987 14 C 13 0.2444 -0.5769 0.7794 0.7624 0.6109 0.2131 0.5991 -0.5421 -0.5892 -0.0036 -0.0014 0.0051 -1.932 -0.763 2.695 -0.689 -0.272 0.961 -0.644 -0.254 0.899 15 H 1 0.7632 0.6442 -0.0501 0.0383 0.0323 0.9987 -0.645 0.7642 0.0 -0.0286 0.0087 0.0199 -3.837 1.173 2.664 -1.369 0.419 0.951 -1.28 0.391 0.889 16 C 13 -0.5893 0.6252 0.5117 0.686 0.7218 -0.0919 0.4268 -0.2968 0.8542 -0.0054 -0.0011 0.0064 -2.87 -0.569 3.439 -1.024 -0.203 1.227 -0.957 -0.19 1.147 17 H 1 0.6186 -0.6108 0.4943 0.702 0.7122 0.0015 -0.353 0.3461 0.8693 -0.0055 -0.001 0.0065 -2.928 -0.541 3.469 -1.045 -0.193 1.238 -0.977 -0.18 1.157 18 H 1 0.0211 0.0864 0.996 -0.1943 0.9776 -0.0807 0.9807 0.1918 -0.0374 -0.062 -0.0597 0.1217 -10.619 -10.219 20.838 -3.789 -3.647 7.436 -3.542 -3.409 6.951 19 B 11 0.026 0.0453 0.9986 -0.6803 0.7327 -0.0155 0.7324 0.679 -0.0499 -0.1529 -0.1518 0.3046 11.062 10.981 -22.043 3.947 3.918 -7.866 3.69 3.663 -7.353 20 O 17 0.0703 0.9741 -0.2151 0.7848 -0.1871 -0.5908 0.6158 0.1273 0.7776 -0.0867 -0.0045 0.0912 -11.639 -0.599 12.238 -4.153 -0.214 4.367 -3.882 -0.2 4.082 21 C 13 -0.0027 0.2252 0.9743 0.0501 0.9731 -0.2248 0.9987 -0.0482 0.0139 -0.4455 -0.3104 0.7559 -59.779 -41.654 101.433 -21.331 -14.863 36.194 -19.94 -13.894 33.834 22 C 13 0.07 0.9697 -0.2341 0.7843 0.0916 0.6136 -0.6165 0.2266 0.7541 -0.0865 -0.0044 0.0909 -11.604 -0.588 12.192 -4.141 -0.21 4.35 -3.871 -0.196 4.067 23 C 13 0.0774 0.217 0.9731 0.0457 0.9742 -0.2208 0.9959 -0.0616 -0.0655 -0.0334 0.0039 0.0295 -4.48 0.523 3.957 -1.598 0.186 1.412 -1.494 0.174 1.32 24 C 13 0.052 0.973 -0.2248 -0.001 0.2251 0.9743 0.9986 -0.0505 0.0127 -0.049 0.0191 0.0298 -6.57 2.568 4.002 -2.344 0.916 1.428 -2.191 0.856 1.335 25 C 13 -0.0812 0.232 0.9693 0.0456 0.9724 -0.2289 0.9957 -0.0256 0.0895 -0.0336 0.0037 0.0299 -4.51 0.5 4.01 -1.609 0.178 1.431 -1.504 0.167 1.338 26 C 13 -0.1313 0.9752 -0.1783 0.9644 0.084 -0.2507 0.2295 0.2048 0.9515 -0.0093 -0.0082 0.0175 -4.96 -4.388 9.348 -1.77 -1.566 3.336 -1.654 -1.464 3.118 27 H 1 -0.1328 0.9539 -0.2693 0.9622 0.1892 0.1957 -0.2376 0.2332 0.943 -0.0093 -0.0082 0.0174 -4.952 -4.354 9.306 -1.767 -1.554 3.321 -1.652 -1.452 3.104 28 H 1 0.7005 0.5201 0.4886 -0.2801 0.8301 -0.4821 -0.6564 0.2009 0.7272 -0.004 -0.004 0.008 -2.141 -2.131 4.271 -0.764 -0.76 1.524 -0.714 -0.711 1.425 29 H 1 0.0783 0.9713 -0.2244 0.9969 -0.0745 0.0255 -0.0081 0.2257 0.9742 -0.0021 6.0E-4 0.0015 -1.147 0.327 0.82 -0.409 0.117 0.292 -0.383 0.109 0.273 30 H 1 0.503 0.6553 -0.5635 -0.5665 0.7424 0.3577 0.6527 0.1393 0.7447 -0.004 -0.004 0.008 -2.149 -2.139 4.288 -0.767 -0.763 1.53 -0.717 -0.713 1.43 31 H 1 2.78937333e-01 4.36818991e+00 -8.60919716e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 1 1 7 1 7 1 6 6 6 1 6 1 6 1 1 5 8 6 6 6 6 6 6 1 1 1 1 1 53 -0.000005319 0.000003949 -0.000005139 0.000004882 -0.000002397 0.000004635 0.000000087 0.000005262 -0.000001770 0.000000305 -0.000000541 -0.000002775 0.000001423 0.000000020 0.000000323 -0.000003883 -0.000005849 0.000002810 0.000000508 -0.000000747 -0.000000291 0.000002611 -0.000002454 -0.000001575 -0.000000424 0.000001976 0.000002560 -0.000001934 0.000001778 -0.000001014 -0.000001468 0.000002351 0.000000435 0.000001302 -0.000000562 0.000000257 0.000001110 -0.000000496 0.000000252 0.000000392 -0.000001238 -0.000001212 0.000000584 0.000000312 -0.000000284 -0.000000739 0.000000505 -0.000001469 -0.000000102 -0.000000336 -0.000000166 0.000001067 -0.000000007 0.000000426 0.009275136 -0.001807320 -0.000178994 -0.000000019 0.000000209 0.000000756 0.000000774 -0.000000893 -0.000000078 0.000236906 0.000009447 -0.000001747 0.000001368 0.000001515 0.000001194 -0.000000734 0.000000365 -0.000000122 0.000000258 0.000000064 -0.000000401 -0.000000726 0.000000200 -0.000000203 -0.000000017 0.000000318 0.000000354 -0.000000350 -0.000000699 -0.000000196 0.000000141 0.000000118 0.000000008 -0.000000060 0.000000190 0.000000323 -0.000000044 0.000000165 0.000000074 -0.009513034 0.001794794 0.000183029 0.009513034 0.001381182 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8025 0.8033 0.8032 open 1 0 1 -1047.81968860896 -1047.81985533477 -0.000166725807 -1047.81986773694 -0.000012402176 -1047.82101371262 -0.001145975678 -1047.82102378622 -0.000010073598 -1047.82102406272 -0.000000276503 -1047.82102444325 -0.000000380524 -1047.82102447973 -0.000000036481 -1047.82102448118 -0.000000001452 -1047.82102448160 -0.000000000424 -1047.82102448173 -0.000000000132 -1047.82102448178 -0.000000000043 -1047.82102448180 -0.000000000021 -1047.82102448182 -0.000000000025 -1047.82102448183 -0.000000000005 -1047.82102448 15 0.8031 8.556682867349e+02 -5.285335702097e+03 1.924986354410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 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. 0.8031 (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 C C C H H N H N H C C C H C H C H H B O C C C C C C H H H H H I 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 -0.02142 0.00035 -0.00063 0.00004 0.00003 0.01785 -0.00012 0.00239 -0.00017 -0.01745 -0.02195 0.01950 0.00108 0.01966 0.00116 -0.01697 -0.00129 -0.00143 0.05708 0.03428 -0.00234 0.49268 -0.00402 0.03743 -0.00880 0.03825 0.00614 0.00603 0.00147 0.00071 0.00149 0.00038 -24.07919 0.39860 -0.70592 0.16110 0.13808 5.76650 -0.53768 0.77368 -0.77569 -19.61846 -24.67991 21.92527 4.82623 22.10118 5.18452 -19.08015 -5.78048 -6.39539 81.87485 -20.77795 -2.63218 553.87180 -4.51905 42.07508 -9.89843 42.99966 27.44362 26.95776 6.58111 3.17241 6.66214 0.34567 -8.59205 0.14223 -0.25189 0.05748 0.04927 2.05763 -0.19186 0.27607 -0.27678 -7.00035 -8.80641 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0.3224 -0.2488 0.9133 -0.4732 0.7932 0.3832 -0.0807 0.0355 0.0452 -10.828 4.761 6.068 -3.864 1.699 2.165 -3.612 1.588 2.024 11 C 13 0.6388 -0.6316 -0.4393 0.3496 -0.2703 0.8971 0.6853 0.7266 -0.0482 -0.054 -0.0504 0.1043 -7.242 -6.758 13.999 -2.584 -2.411 4.995 -2.416 -2.254 4.67 12 C 13 -0.1381 0.6807 0.7195 0.7802 0.5222 -0.3443 0.6101 -0.5138 0.6032 -0.0037 -0.0019 0.0057 -1.99 -1.035 3.025 -0.71 -0.369 1.08 -0.664 -0.345 1.009 13 H 1 0.6836 -0.6367 0.3567 -0.221 0.2852 0.9326 0.6956 0.7164 -0.0542 -0.0561 -0.0519 0.108 -7.526 -6.967 14.492 -2.685 -2.486 5.171 -2.51 -2.324 4.834 14 C 13 0.2447 -0.576 0.78 0.7792 0.5956 0.1953 -0.577 0.56 0.5945 -0.0042 -0.0017 0.006 -2.252 -0.933 3.186 -0.804 -0.333 1.137 -0.751 -0.311 1.063 15 H 1 0.7783 0.6254 -0.0562 0.0428 0.0364 0.9984 -0.6265 0.7794 -0.0015 -0.0337 0.0101 0.0236 -4.524 1.351 3.173 -1.614 0.482 1.132 -1.509 0.451 1.058 16 C 13 -0.5861 0.6336 0.505 0.6925 0.7153 -0.0937 0.4206 -0.2948 0.858 -0.0065 -0.0013 0.0078 -3.448 -0.692 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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)|Beta|Orbitals: 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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)|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) 0 2-A -1047.8210245 0.803127 0. 0.75161 9.868E-9 1.585E-6 -5.6915929,4.4334558,1.258137,-23.2246428,3.384053,-0.5571606 C01 [X(C14H13B1I1N2O1)] -0.1000211 4.4067044 0.0529563 -0.000001671 0.000003192 0.000001830 0.000000808 0.000001352 0.000001063 -0.000001327 0.000000357 -0.000000447 0.000000045 0.000000115 0.000001414 0.000000159 -0.000000335 0.000001617 0.000001673 -0.000000447 0.000001082 -0.000000195 0.000000436 0.000001484 -0.000002317 -0.000003417 -0.000002132 0.000001218 0.000000103 0.000004416 -0.000001437 -0.000002041 0.000000709 0.000000660 -0.000000443 -0.000001086 0.000001244 0.000002438 0.000000166 0.000000127 0.000000562 -0.000000339 0.000000650 0.000000277 0.000000426 0.000000574 -0.000000725 -0.000000387 -0.000001744 -0.000000873 -0.000001788 -0.000000238 0.000000766 -0.000000324 -0.000000026 -0.000000290 -0.000000672 0.000003314 0.000000546 0.000000218 0.000000505 0.000000842 -0.000000599 -0.000000218 -0.000000563 0.000002472 0.000002470 -0.000000464 -0.000006389 -0.000002459 -0.000000123 0.000003754 -0.000000603 0.000000353 -0.000002967 -0.000000115 -0.000001593 0.000003234 0.000000937 0.000001288 -0.000003404 0.000000018 -0.000000578 -0.000001004 0.000000235 0.000001450 -0.000000752 -0.000000162 0.000000426 0.000000462 -0.000000009 -0.000000052 -0.000000422 0.000000290 -0.000001437 -0.000000192 -0.000002407 -0.000001123 -0.000001442 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:-1.8495,1.6492,.0312;-2.6504,3.7453,-.1;-1.3815,3.8155,.3824;-3.3754,4.5242,-.3132;-.7759,4.669,.6693;-2.9065,2.4056,-.3077;-3.7686,2.0009,-.6571;-.9234,2.5179,.4519;.0078,2.1917,.7122;-2.4527,-.5667,-1.3201;-2.3395,-.6206,1.3296;-3.3272,-1.59,-1.2518;-2.1794,-.1896,-2.314;-3.2165,-1.6435,1.2947;-1.9894,-.2761,2.3107;-3.7728,-2.1906,.0327;-3.7669,-2.0572,-2.1395;-3.5815,-2.1428,2.1983;-1.827,.0435,-.0075;-4.5809,-3.1041,.0458;3.8053,-.6051,1.148;3.1419,-.3272,-.0359;3.7997,.0189,-1.2047;5.197,.0867,-1.1828;5.8946,-.1882,-.0057;5.2026,-.5336,1.1561;3.2573,-.8785,2.0535;3.2467,.2294,-2.1239;5.742,.3536,-2.0921;6.9856,-.135,.0058;5.7519,-.7517,2.0757;.5987,-.4484,-.0551; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C14H13BIN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:-1.8495,1.6492,.0312;-2.6504,3.7453,-.1;-1.3815,3.8155,.3825;-3.3754,4.5242,-.3132;-.7759,4.669,.6693;-2.9065,2.4056,-.3077;-3.7686,2.0009,-.6571;-.9234,2.5179,.4519;.0078,2.1917,.7122;-2.4527,-.5667,-1.3201;-2.3395,-.6206,1.3296;-3.3272,-1.59,-1.2518;-2.1794,-.1896,-2.314;-3.2165,-1.6435,1.2947;-1.9894,-.2761,2.3107;-3.7728,-2.1906,.0327;-3.7669,-2.0572,-2.1395;-3.5815,-2.1428,2.1983;-1.827,.0435,-.0075;-4.5809,-3.1041,.0458;3.8053,-.6051,1.148;3.1419,-.3272,-.0359;3.7997,.0189,-1.2047;5.197,.0867,-1.1828;5.8946,-.1882,-.0057;5.2026,-.5336,1.1561;3.2573,-.8785,2.0535;3.2467,.2294,-2.1239;5.742,.3536,-2.0921;6.9856,-.135,.0058;5.7519,-.7517,2.0757;.5987,-.4484,-.0551; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_PhI_TS.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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3432 1.3377 1.6063 1.3594 1.0852 1.3796 1.0851 1.3778 1.0144 1.0204 1.3478 1.0976 1.5769 1.3478 1.0972 1.5785 1.4863 1.0953 1.4837 1.095 1.2198 2.4756 1.3852 1.3991 1.0932 1.3851 2.5461 1.3991 1.0932 1.3957 1.0932 1.3957 1.0923 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 104.9785 124.6007 130.3189 131.0157 106.0686 122.9147 130.9491 106.239 122.8096 111.273 122.0696 126.6533 111.4404 120.2945 128.1196 117.9231 120.6005 121.4663 117.9766 120.5709 121.4493 123.0317 122.9058 114.0611 123.0817 122.7908 114.1274 118.2728 120.7013 121.0245 113.6593 113.3064 102.287 114.4228 107.2088 104.5268 118.2325 121.1976 120.5691 122.94 118.3791 118.6801 118.2471 121.1574 120.5948 120.1865 119.7855 120.0278 120.1967 119.9042 119.8989 120.1969 119.7682 120.0347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 19 19 32 32 22 22 9 9 -1 -2 165.9538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6607 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 10 10 11 11 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 32 1 11 32 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 21 23 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 31 -0.098 -179.4056 176.5563 -2.7513 -0.0443 -176.0064 -176.432 7.6059 45.1043 -87.7596 160.3181 -139.1362 87.9999 -23.9224 -0.3962 -179.8499 179.2378 -0.2159 0.2018 179.4704 179.8729 -0.8585 0.1683 175.7358 -179.3408 -3.7732 179.8327 0.2901 0.9718 -178.5709 -133.6648 -1.3382 114.0683 47.5151 179.8418 -64.7517 179.4078 -0.515 -1.2349 178.8424 133.9638 1.4693 -115.4879 -46.7014 -179.196 63.8468 -0.5969 178.9737 178.9826 -1.4468 0.7379 -178.8313 -179.3333 1.0975 99.4976 -72.6665 -142.6816 45.1544 -16.8406 170.9953 -0.125 -179.8078 -179.8119 0.5054 0.0881 -179.7638 179.777 -0.0749 0.1274 179.8162 179.8092 -0.502 -0.0928 179.759 -179.7834 0.0684 0.0617 179.9258 -179.7898 0.0743 -0.0593 179.7922 -179.9234 -0.0719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02989 0.00022 0.00116 0.00430 0.00495 0.00768 0.00949 0.01005 0.01130 0.01350 0.01439 0.01456 0.01528 0.01709 0.01864 0.01890 0.01942 0.02066 0.02131 0.02144 0.02185 0.02366 0.02475 0.02553 0.02739 0.03015 0.03039 0.03625 0.04457 0.04693 0.04740 0.05659 0.05861 0.06483 0.07743 0.09774 0.09888 0.10437 0.10503 0.10557 0.10627 0.10837 0.11071 0.11330 0.11405 0.11586 0.12150 0.12257 0.13461 0.14564 0.16286 0.16822 0.18746 0.19431 0.19631 0.21931 0.22710 0.23477 0.23972 0.24102 0.26905 0.28475 0.28935 0.32147 0.35099 0.35213 0.35790 0.35941 0.35978 0.36043 0.36207 0.36264 0.36497 0.37069 0.38482 0.38600 0.42427 0.42837 0.43075 0.45129 0.46664 0.47763 0.48418 0.48644 0.49448 0.52661 0.53428 0.60351 0.60451 0.86069 R27 R22 D31 D44 D41 1 -0.84931 0.42786 -0.10230 0.09787 0.09752 D34 D10 D13 A36 R16 Angle between quadratic step and forces= 77.81 degrees. 1 2 3 0.00162973 0.00000147 0.00000000 0.00000087 0.00000001 0.00000001 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 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 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 2.53823 2.52784 3.03553 2.56887 2.05076 2.60715 2.05058 2.60365 1.91703 1.92831 2.54696 2.07425 2.97996 2.54700 2.07336 2.98284 2.80868 2.06976 2.80379 2.06934 2.30508 4.67823 2.61772 2.64400 2.06591 2.61755 4.81137 2.64389 2.06583 2.63749 2.06581 2.63745 2.06411 2.06577 1.83222 2.17469 2.27449 2.28666 1.85125 2.14527 2.28549 1.85422 2.14343 1.94208 2.13052 2.21052 1.94500 2.09954 2.23611 2.05815 2.10488 2.11999 2.05908 2.10436 2.11969 2.14731 2.14511 1.99074 2.14818 2.14310 1.99190 2.06425 2.10664 2.11228 1.98373 1.97757 1.78524 1.99705 1.87115 1.82434 2.06355 2.11530 2.10433 2.14571 2.06610 2.07136 2.06380 2.11460 2.10478 2.09765 2.09065 2.09488 2.09783 2.09272 2.09263 2.09783 2.09035 2.09500 2.89644 3.18803 -0.00171 -3.13122 3.08149 -0.04802 -0.00077 -3.07189 -3.07932 0.13275 0.78722 -1.53169 2.79808 -2.42838 1.53589 -0.41752 -0.00692 -3.13897 3.12829 -0.00377 0.00352 3.13235 3.13937 -0.01498 0.00294 3.06717 -3.13009 -0.06586 3.13867 0.00506 0.01696 -3.11665 -2.33289 -0.02336 1.99087 0.82929 3.13883 -1.13013 3.13126 -0.00899 -0.02155 3.12139 2.33811 0.02564 -2.01564 -0.81509 -3.12756 1.11434 -0.01042 3.12368 3.12384 -0.02525 0.01288 -3.12120 -3.12996 0.01916 1.73656 -1.26827 -2.49026 0.78809 -0.29392 2.98443 -0.00218 -3.13824 -3.13831 0.00882 0.00154 -3.13747 3.13770 -0.00131 0.00222 3.13838 3.13826 -0.00876 -0.00162 3.13739 -3.13781 0.00119 0.00108 3.14030 -3.13792 0.00130 -0.00104 3.13797 -3.14026 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00000 -0.00000 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00007 0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00010 -0.00019 0.00001 0.00006 -0.00007 -0.00002 -0.00001 0.00008 0.00007 0.00015 -0.00108 -0.00107 -0.00105 -0.00117 -0.00116 -0.00114 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00006 -0.00001 -0.00006 0.00001 -0.00008 0.00001 -0.00008 -0.00002 -0.00001 -0.00001 -0.00000 0.00010 0.00008 0.00010 0.00011 0.00010 0.00011 -0.00000 0.00001 0.00002 0.00003 -0.00009 -0.00009 -0.00013 -0.00006 -0.00006 -0.00010 -0.00006 -0.00004 -0.00007 -0.00005 0.00005 0.00004 0.00004 0.00003 0.00223 0.00232 0.00229 0.00239 0.00230 0.00240 -0.00002 0.00006 -0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00000 -0.00000 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00007 0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00010 -0.00019 0.00001 0.00006 -0.00007 -0.00002 -0.00001 0.00008 0.00007 0.00015 -0.00108 -0.00107 -0.00105 -0.00117 -0.00116 -0.00114 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00006 -0.00001 -0.00006 0.00001 -0.00008 0.00001 -0.00008 -0.00002 -0.00001 -0.00001 -0.00000 0.00010 0.00008 0.00010 0.00011 0.00010 0.00011 -0.00000 0.00001 0.00002 0.00003 -0.00009 -0.00009 -0.00013 -0.00006 -0.00006 -0.00010 -0.00006 -0.00004 -0.00007 -0.00005 0.00005 0.00004 0.00004 0.00003 0.00223 0.00232 0.00229 0.00239 0.00230 0.00240 -0.00002 0.00006 -0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 2.53823 2.52784 3.03549 2.56887 2.05076 2.60716 2.05058 2.60366 1.91703 1.92830 2.54695 2.07425 2.97996 2.54699 2.07336 2.98284 2.80868 2.06976 2.80379 2.06934 2.30508 4.67816 2.61772 2.64400 2.06591 2.61754 4.81142 2.64389 2.06583 2.63750 2.06581 2.63745 2.06411 2.06577 1.83222 2.17474 2.27444 2.28666 1.85124 2.14527 2.28549 1.85422 2.14343 1.94208 2.13050 2.21053 1.94500 2.09958 2.23606 2.05814 2.10488 2.11999 2.05908 2.10437 2.11968 2.14731 2.14511 1.99074 2.14818 2.14311 1.99190 2.06425 2.10663 2.11228 1.98374 1.97755 1.78522 1.99705 1.87118 1.82433 2.06354 2.11530 2.10433 2.14572 2.06604 2.07142 2.06380 2.11460 2.10477 2.09765 2.09066 2.09488 2.09783 2.09272 2.09263 2.09783 2.09035 2.09500 2.89634 3.18784 -0.00170 -3.13116 3.08142 -0.04803 -0.00078 -3.07181 -3.07925 0.13290 0.78614 -1.53276 2.79703 -2.42955 1.53473 -0.41866 -0.00692 -3.13897 3.12828 -0.00377 0.00352 3.13229 3.13937 -0.01505 0.00295 3.06709 -3.13007 -0.06593 3.13865 0.00505 0.01695 -3.11665 -2.33279 -0.02327 1.99097 0.82941 3.13893 -1.13002 3.13125 -0.00898 -0.02153 3.12142 2.33802 0.02555 -2.01577 -0.81516 -3.12762 1.11424 -0.01048 3.12364 3.12376 -0.02530 0.01293 -3.12116 -3.12991 0.01918 1.73879 -1.26595 -2.48797 0.79048 -0.29162 2.98683 -0.00220 -3.13817 -3.13834 0.00887 0.00154 -3.13746 3.13772 -0.00129 0.00225 3.13841 3.13820 -0.00882 -0.00163 3.13738 -3.13782 0.00119 0.00107 3.14030 -3.13793 0.00130 -0.00103 3.13797 -3.14026 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.008116 0.001630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.650834e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3432 1.3377 1.6063 1.3594 1.0852 1.3796 1.0851 1.3778 1.0144 1.0204 1.3478 1.0976 1.5769 1.3478 1.0972 1.5785 1.4863 1.0953 1.4837 1.095 1.2198 2.4756 1.3852 1.3991 1.0932 1.3851 2.5461 1.3991 1.0932 1.3957 1.0932 1.3957 1.0923 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 104.9785 124.6007 130.3189 131.0157 106.0686 122.9147 130.9491 106.239 122.8096 111.273 122.0696 126.6533 111.4404 120.2945 128.1196 117.9231 120.6005 121.4663 117.9766 120.5709 121.4493 123.0317 122.9058 114.0611 123.0817 122.7908 114.1274 118.2728 120.7013 121.0245 113.6593 113.3064 102.287 114.4228 107.2088 104.5268 118.2325 121.1976 120.5691 122.94 118.3791 118.6801 118.2471 121.1574 120.5948 120.1865 119.7855 120.0278 120.1967 119.9042 119.8989 120.1969 119.7682 120.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 19 32 22 9 -1 165.9538 -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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 10 10 11 11 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 32 1 11 32 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 21 23 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 -0.098 -179.4056 176.5563 -2.7513 -0.0443 -176.0064 -176.432 7.6059 45.1043 -87.7596 160.3181 -139.1362 87.9999 -23.9224 -0.3962 -179.8499 179.2378 -0.2159 0.2018 179.4704 179.8729 -0.8585 0.1683 175.7358 -179.3408 -3.7732 179.8327 0.2901 0.9718 -178.5709 -133.6648 -1.3382 114.0683 47.5151 179.8418 -64.7517 179.4078 -0.515 -1.2349 178.8424 133.9638 1.4693 -115.4879 -46.7014 -179.196 63.8468 -0.5969 178.9737 178.9826 -1.4468 0.7379 -178.8313 -179.3333 1.0975 99.4976 -72.6665 -142.6816 45.1544 -16.8406 170.9953 -0.125 -179.8078 -179.8119 0.5054 0.0881 -179.7638 179.777 -0.0749 0.1274 179.8162 179.8092 -0.502 -0.0928 179.759 -179.7834 0.0684 0.0617 179.9258 -179.7898 0.0743 -0.0593 179.7922 -179.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 363 A 343 A 343 608 363 75 74 1456.8804546214 32 32 32 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 -0.0204181514 0.000000 2.247710 0.000000 2.243897 1.359387 0.000000 3.272971 1.085217 2.227536 0.000000 3.267832 2.226869 1.085120 2.782760 0.000000 1.343175 1.379646 2.188509 2.169853 3.258321 0.000000 2.068852 2.145588 3.173574 2.576804 4.223052 1.014449 0.000000 1.337673 2.189469 1.377795 3.259278 2.167029 2.126557 3.097145 0.000000 2.051280 3.184249 2.162255 4.235306 2.598584 3.094982 4.021490 1.020419 0.000000 2.664587 4.485641 4.821782 5.270905 5.846496 3.172631 2.960330 3.872167 4.218194 0.000000 2.660481 4.604508 4.636118 5.499131 5.555225 3.487121 3.586260 3.553314 3.714908 2.652648 0.000000 3.784429 5.499954 5.972881 6.185951 7.026664 4.127100 3.666400 5.055268 5.411186 1.347792 2.928952 0.000000 2.998313 4.539470 4.893676 5.258644 5.871575 3.359921 3.173143 4.069223 4.428595 1.097643 3.672521 2.099268 0.000000 3.782473 5.595060 5.830924 6.375787 6.796685 4.365648 4.170813 4.825546 5.044259 2.929123 1.347814 2.549412 4.026415 0.000000 2.987098 4.735012 4.563846 5.643457 5.349834 3.858569 4.142225 3.521074 3.554492 3.671723 1.097173 4.025814 4.629415 2.099481 0.000000 4.294531 6.042500 6.474036 6.735387 7.512653 4.689481 4.247833 5.519479 5.827459 2.491888 2.490189 1.486288 3.471274 1.483700 3.469145 0.000000 4.703767 6.250946 6.821892 6.841248 7.878845 4.900224 4.320306 5.977658 6.358753 2.149437 4.016929 1.095271 2.457340 3.502492 5.112313 2.176255 0.000000 4.698503 6.388974 6.605949 7.127313 7.523959 5.236760 5.035709 5.642515 5.820697 4.017135 2.148107 3.503327 5.112931 1.095046 2.456050 2.174570 4.342577 0.000000 1.606331 3.793376 3.818143 4.750502 4.791426 2.614345 2.832452 2.674008 2.915390 1.576927 1.578453 2.543045 2.344904 2.544049 2.345731 2.962876 3.566702 3.567043 0.000000 5.482273 7.117776 7.630903 7.731315 8.676881 5.769403 5.216811 6.719379 7.038967 3.582406 3.583296 2.355466 4.453172 2.356870 4.454609 1.219795 2.556218 2.560493 4.182642 0.000000 6.189186 7.884143 6.857845 8.944659 7.002279 7.498744 8.210527 5.709476 4.736355 6.727197 6.147548 7.589593 6.926383 7.099681 5.919333 7.822081 8.381798 7.617982 5.786110 8.819824 0.000000 5.368838 7.080958 6.147967 8.129436 6.388098 6.642625 7.318448 4.985875 4.089860 5.745017 5.656511 6.702374 5.790038 6.628067 5.642553 7.161605 7.426223 7.313821 4.982773 8.207269 1.385236 0.000000 6.008230 7.530634 6.616469 8.519078 6.787541 7.174533 7.842625 5.594374 4.772203 6.280820 6.672465 7.306436 6.084736 7.631333 6.779248 7.984687 7.901765 8.410483 5.752750 9.030636 2.433968 1.385147 0.000000 7.319024 8.725786 7.722038 9.691916 7.752563 8.474028 9.182661 6.785428 5.911812 7.678748 7.975692 8.687822 7.467733 8.939690 7.998748 9.333805 9.266229 9.667757 7.121805 10.358518 2.801410 2.389649 1.399084 0.000000 7.959205 9.407392 8.313943 10.403582 8.279072 9.180324 9.929425 7.349671 6.390136 8.458634 8.352921 9.410654 8.397527 9.317786 8.217704 9.872664 10.069345 9.923509 7.725137 10.873956 2.422785 2.756456 2.422627 1.395701 0.000000 7.467414 9.030868 7.928610 10.065879 7.940124 8.748632 9.496995 6.880056 5.883043 8.045868 7.544632 8.925916 8.164201 8.493066 7.288609 9.195925 9.676498 8.990953 7.148622 10.176361 1.399143 2.389594 2.801172 2.419799 1.395679 0.000000 6.046396 7.805047 6.807673 8.876000 6.996957 7.372443 8.062330 5.619528 4.667436 6.639448 5.649340 7.401832 7.007696 6.562837 5.287394 7.431489 8.264989 6.956235 5.563125 8.391791 1.093233 2.164004 3.422776 3.894625 3.416488 2.169927 0.000000 5.712407 7.157764 6.368803 8.097913 6.610019 6.774681 7.382665 5.409414 4.731206 5.810626 6.622352 6.876623 5.445623 7.547691 6.880247 7.731799 7.377012 8.422256 5.500624 8.780258 3.422475 2.163468 1.093191 2.170112 3.416506 3.894343 4.321855 0.000000 7.988583 9.268454 8.297687 10.182584 8.290345 9.065907 9.758229 7.455427 6.642532 8.282244 8.829953 9.313127 7.943093 9.783293 8.919359 10.075618 9.809862 10.562577 7.856960 11.094571 3.894585 3.384125 2.161482 1.093180 2.161031 3.410122 4.987798 2.498532 0.000000 9.013455 10.388464 9.260432 11.364842 9.151956 10.217894 10.984193 8.353947 7.389284 9.540684 9.431077 10.490562 9.454164 10.393169 9.267219 10.952958 11.131606 10.977323 8.814404 11.941559 3.411632 3.848733 3.411541 2.158965 1.092278 2.158889 4.318057 4.318254 2.487306 0.000000 8.229543 9.775230 8.637743 10.809654 8.600744 9.519239 10.280245 7.608280 6.596747 8.881466 8.126782 9.705934 9.082459 9.046364 7.759385 9.846989 10.491890 9.437320 7.900121 10.789886 2.161330 3.383986 3.894326 3.410152 2.161067 1.093158 2.497892 4.987495 4.311934 2.487301 0.000000 3.225132 5.305319 4.721610 6.370818 5.348090 4.527236 5.043291 3.372414 2.812194 3.305344 3.252767 4.260086 3.589953 4.219713 3.510694 4.706676 5.098194 5.042178 2.475611 5.821682 3.428415 2.546067 3.433093 4.764662 5.302510 4.761290 3.420416 3.428010 5.589779 6.394788 5.584552 0.000000 C14H13BIN2O(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 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:1.8567,1.6476,-.0428;2.6594,3.7441,.0689;1.391,3.8108,-.4155;3.3849,4.5244,.2752;.7865,4.662,-.7112;2.9141,2.4063,.2897;3.7754,2.0042,.6439;.9318,2.513,-.4729;.0006,2.1852,-.7308;2.4565,-.5557,1.3304;2.3459,-.6351,-1.3187;3.3302,-1.5803,1.2729;2.1826,-.1687,2.3204;3.2219,-1.6584,-1.273;1.997,-.2999,-2.3034;3.7764,-2.1938,-.0052;3.7686,-2.0393,2.1655;3.5874,-2.1668,-2.1714;1.8327,.0424,.0114;4.5838,-3.1082,-.0087;-3.7991,-.6122,-1.1433;-3.1365,-.3235,.0385;-3.7952,.0345,1.2032;-5.1924,.1034,1.1794;-5.8891,-.1823,.0042;-5.1963,-.5395,-1.1535;-3.2505,-.8949,-2.0456;-3.2429,.2535,2.1209;-5.738,.3796,2.0855;-6.98,-.1282,-.0089;-5.7449,-.766,-2.0715;-.5936,-.4469,.0614; 0.4521720 0.1586422 0.1290041 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= 357 357 357 357 357 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1047.82102448183 -1047.82102448 1 0.8031 8.556682863344e+02 -5.285335701725e+03 1.924986354439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 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. 0.8031 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9684 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.04D-14 1.01D-09 XBig12= 4.36D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.04D-14 1.01D-09 XBig12= 4.70D+01 1.11D+00. 96 vectors produced by pass 2 Test12= 4.04D-14 1.01D-09 XBig12= 2.84D+00 2.66D-01. 96 vectors produced by pass 3 Test12= 4.04D-14 1.01D-09 XBig12= 7.53D-02 2.79D-02. 96 vectors produced by pass 4 Test12= 4.04D-14 1.01D-09 XBig12= 1.12D-03 3.66D-03. 96 vectors produced by pass 5 Test12= 4.04D-14 1.01D-09 XBig12= 1.45D-05 4.28D-04. 96 vectors produced by pass 6 Test12= 4.04D-14 1.01D-09 XBig12= 1.46D-07 3.38D-05. 83 vectors produced by pass 7 Test12= 4.04D-14 1.01D-09 XBig12= 1.27D-09 4.54D-06. 26 vectors produced by pass 8 Test12= 4.04D-14 1.01D-09 XBig12= 9.97D-12 3.74D-07. 3 vectors produced by pass 9 Test12= 4.04D-14 1.01D-09 XBig12= 8.61D-14 2.75D-08. 2 vectors produced by pass 10 Test12= 4.04D-14 1.01D-09 XBig12= 8.40D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 786 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.40 Bohr**3. 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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) 0 2-A -1047.8210245 0.803127 0. 0.75161 2.108E-9 1.586E-6 0.2459431 0.2634139 -1047.5576106 -1047.5566664 -1047.6279321 -5.6915882,4.4334575,1.2581306,-23.2246383,3.3840466,-0.5571584 C01 [X(C14H13B1I1N2O1)] -0.10002 4.4067046 0.0529559 0.2360822 -0.0098404 0.0760163 -0.4386156 0.5066859 -0.0086552 0.0962664 -0.0676302 0.1028961 0.0606527 0.0066017 0.0675372 0.2048378 0.0170263 0.0817112 0.0436979 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AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:-1.8495,1.6492,.0312;-2.6504,3.7453,-.1;-1.3815,3.8155,.3824;-3.3754,4.5242,-.3132;-.7759,4.669,.6693;-2.9065,2.4056,-.3077;-3.7686,2.0009,-.6571;-.9234,2.5179,.4519;.0078,2.1917,.7122;-2.4527,-.5667,-1.3201;-2.3395,-.6206,1.3296;-3.3272,-1.59,-1.2518;-2.1794,-.1896,-2.314;-3.2165,-1.6435,1.2947;-1.9894,-.2761,2.3107;-3.7728,-2.1906,.0327;-3.7669,-2.0572,-2.1395;-3.5815,-2.1428,2.1983;-1.827,.0435,-.0075;-4.5809,-3.1041,.0458;3.8053,-.6051,1.148;3.1419,-.3272,-.0359;3.7997,.0189,-1.2047;5.197,.0867,-1.1828;5.8946,-.1882,-.0057;5.2026,-.5336,1.1561;3.2573,-.8785,2.0535;3.2467,.2294,-2.1239;5.742,.3536,-2.0921;6.9856,-.135,.0058;5.7519,-.7517,2.0757;.5987,-.4484,-.0551; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C14H13BIN2O)] 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 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:-1.8495,1.6492,.0312;-2.6504,3.7453,-.1;-1.3815,3.8155,.3825;-3.3754,4.5242,-.3132;-.7759,4.669,.6693;-2.9065,2.4056,-.3077;-3.7686,2.0009,-.6571;-.9234,2.5179,.4519;.0078,2.1917,.7122;-2.4527,-.5667,-1.3201;-2.3395,-.6206,1.3296;-3.3272,-1.59,-1.2518;-2.1794,-.1896,-2.314;-3.2165,-1.6435,1.2947;-1.9894,-.2761,2.3107;-3.7728,-2.1906,.0327;-3.7669,-2.0572,-2.1395;-3.5815,-2.1428,2.1983;-1.827,.0435,-.0075;-4.5809,-3.1041,.0458;3.8053,-.6051,1.148;3.1419,-.3272,-.0359;3.7997,.0189,-1.2047;5.197,.0867,-1.1828;5.8946,-.1882,-.0057;5.2026,-.5336,1.1561;3.2573,-.8785,2.0535;3.2467,.2294,-2.1239;5.742,.3536,-2.0921;6.9856,-.135,.0058;5.7519,-.7517,2.0757;.5987,-.4484,-.0551; chk=22_PhI_TS.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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 902 A 790 A 790 1248 902 75 74 1456.8804546214 32 32 32 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 -0.0204181514 0.000000 2.247710 0.000000 2.243897 1.359387 0.000000 3.272971 1.085217 2.227536 0.000000 3.267832 2.226869 1.085120 2.782760 0.000000 1.343175 1.379646 2.188509 2.169853 3.258321 0.000000 2.068852 2.145588 3.173574 2.576804 4.223052 1.014449 0.000000 1.337673 2.189469 1.377795 3.259278 2.167029 2.126557 3.097145 0.000000 2.051280 3.184249 2.162255 4.235306 2.598584 3.094982 4.021490 1.020419 0.000000 2.664587 4.485641 4.821782 5.270905 5.846496 3.172631 2.960330 3.872167 4.218194 0.000000 2.660481 4.604508 4.636118 5.499131 5.555225 3.487121 3.586260 3.553314 3.714908 2.652648 0.000000 3.784429 5.499954 5.972881 6.185951 7.026664 4.127100 3.666400 5.055268 5.411186 1.347792 2.928952 0.000000 2.998313 4.539470 4.893676 5.258644 5.871575 3.359921 3.173143 4.069223 4.428595 1.097643 3.672521 2.099268 0.000000 3.782473 5.595060 5.830924 6.375787 6.796685 4.365648 4.170813 4.825546 5.044259 2.929123 1.347814 2.549412 4.026415 0.000000 2.987098 4.735012 4.563846 5.643457 5.349834 3.858569 4.142225 3.521074 3.554492 3.671723 1.097173 4.025814 4.629415 2.099481 0.000000 4.294531 6.042500 6.474036 6.735387 7.512653 4.689481 4.247833 5.519479 5.827459 2.491888 2.490189 1.486288 3.471274 1.483700 3.469145 0.000000 4.703767 6.250946 6.821892 6.841248 7.878845 4.900224 4.320306 5.977658 6.358753 2.149437 4.016929 1.095271 2.457340 3.502492 5.112313 2.176255 0.000000 4.698503 6.388974 6.605949 7.127313 7.523959 5.236760 5.035709 5.642515 5.820697 4.017135 2.148107 3.503327 5.112931 1.095046 2.456050 2.174570 4.342577 0.000000 1.606331 3.793376 3.818143 4.750502 4.791426 2.614345 2.832452 2.674008 2.915390 1.576927 1.578453 2.543045 2.344904 2.544049 2.345731 2.962876 3.566702 3.567043 0.000000 5.482273 7.117776 7.630903 7.731315 8.676881 5.769403 5.216811 6.719379 7.038967 3.582406 3.583296 2.355466 4.453172 2.356870 4.454609 1.219795 2.556218 2.560493 4.182642 0.000000 6.189186 7.884143 6.857845 8.944659 7.002279 7.498744 8.210527 5.709476 4.736355 6.727197 6.147548 7.589593 6.926383 7.099681 5.919333 7.822081 8.381798 7.617982 5.786110 8.819824 0.000000 5.368838 7.080958 6.147967 8.129436 6.388098 6.642625 7.318448 4.985875 4.089860 5.745017 5.656511 6.702374 5.790038 6.628067 5.642553 7.161605 7.426223 7.313821 4.982773 8.207269 1.385236 0.000000 6.008230 7.530634 6.616469 8.519078 6.787541 7.174533 7.842625 5.594374 4.772203 6.280820 6.672465 7.306436 6.084736 7.631333 6.779248 7.984687 7.901765 8.410483 5.752750 9.030636 2.433968 1.385147 0.000000 7.319024 8.725786 7.722038 9.691916 7.752563 8.474028 9.182661 6.785428 5.911812 7.678748 7.975692 8.687822 7.467733 8.939690 7.998748 9.333805 9.266229 9.667757 7.121805 10.358518 2.801410 2.389649 1.399084 0.000000 7.959205 9.407392 8.313943 10.403582 8.279072 9.180324 9.929425 7.349671 6.390136 8.458634 8.352921 9.410654 8.397527 9.317786 8.217704 9.872664 10.069345 9.923509 7.725137 10.873956 2.422785 2.756456 2.422627 1.395701 0.000000 7.467414 9.030868 7.928610 10.065879 7.940124 8.748632 9.496995 6.880056 5.883043 8.045868 7.544632 8.925916 8.164201 8.493066 7.288609 9.195925 9.676498 8.990953 7.148622 10.176361 1.399143 2.389594 2.801172 2.419799 1.395679 0.000000 6.046396 7.805047 6.807673 8.876000 6.996957 7.372443 8.062330 5.619528 4.667436 6.639448 5.649340 7.401832 7.007696 6.562837 5.287394 7.431489 8.264989 6.956235 5.563125 8.391791 1.093233 2.164004 3.422776 3.894625 3.416488 2.169927 0.000000 5.712407 7.157764 6.368803 8.097913 6.610019 6.774681 7.382665 5.409414 4.731206 5.810626 6.622352 6.876623 5.445623 7.547691 6.880247 7.731799 7.377012 8.422256 5.500624 8.780258 3.422475 2.163468 1.093191 2.170112 3.416506 3.894343 4.321855 0.000000 7.988583 9.268454 8.297687 10.182584 8.290345 9.065907 9.758229 7.455427 6.642532 8.282244 8.829953 9.313127 7.943093 9.783293 8.919359 10.075618 9.809862 10.562577 7.856960 11.094571 3.894585 3.384125 2.161482 1.093180 2.161031 3.410122 4.987798 2.498532 0.000000 9.013455 10.388464 9.260432 11.364842 9.151956 10.217894 10.984193 8.353947 7.389284 9.540684 9.431077 10.490562 9.454164 10.393169 9.267219 10.952958 11.131606 10.977323 8.814404 11.941559 3.411632 3.848733 3.411541 2.158965 1.092278 2.158889 4.318057 4.318254 2.487306 0.000000 8.229543 9.775230 8.637743 10.809654 8.600744 9.519239 10.280245 7.608280 6.596747 8.881466 8.126782 9.705934 9.082459 9.046364 7.759385 9.846989 10.491890 9.437320 7.900121 10.789886 2.161330 3.383986 3.894326 3.410152 2.161067 1.093158 2.497892 4.987495 4.311934 2.487301 0.000000 3.225132 5.305319 4.721610 6.370818 5.348090 4.527236 5.043291 3.372414 2.812194 3.305344 3.252767 4.260086 3.589953 4.219713 3.510694 4.706676 5.098194 5.042178 2.475611 5.821682 3.428415 2.546067 3.433093 4.764662 5.302510 4.761290 3.420416 3.428010 5.589779 6.394788 5.584552 0.000000 C14H13BIN2O(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 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,32,6,8,20;25,24,26,23,21,22/E:(1,2)(3,4)(5,6)(11,12);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,13.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1C3C2C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s19;/rC:1.8567,1.6476,-.0428;2.6594,3.7441,.0689;1.391,3.8108,-.4155;3.3849,4.5244,.2752;.7865,4.662,-.7112;2.9141,2.4063,.2897;3.7754,2.0042,.6439;.9318,2.513,-.4729;.0006,2.1852,-.7308;2.4565,-.5557,1.3304;2.3459,-.6351,-1.3187;3.3302,-1.5803,1.2729;2.1826,-.1687,2.3204;3.2219,-1.6584,-1.273;1.997,-.2999,-2.3034;3.7764,-2.1938,-.0052;3.7686,-2.0393,2.1655;3.5874,-2.1668,-2.1714;1.8327,.0424,.0114;4.5838,-3.1082,-.0087;-3.7991,-.6122,-1.1433;-3.1365,-.3235,.0385;-3.7952,.0345,1.2032;-5.1924,.1034,1.1794;-5.8891,-.1823,.0042;-5.1963,-.5395,-1.1535;-3.2505,-.8949,-2.0456;-3.2429,.2535,2.1209;-5.738,.3796,2.0855;-6.98,-.1282,-.0089;-5.7449,-.766,-2.0715;-.5936,-.4469,.0614; 0.4521720 0.1586422 0.1290041 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= 870 870 870 870 870 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1048.26063745465 -1048.35320465953 -0.092567204887 -1048.63958967149 -0.286385011958 -1048.64024967906 -0.000660007566 -1048.64029708745 -0.000047408388 -1048.64030597347 -0.000008886028 -1048.64030722136 -0.000001247889 -1048.64030775836 -0.000000536995 -1048.64030804476 -0.000000286405 -1048.64030824417 -0.000000199408 -1048.64030836433 -0.000000120154 -1048.64030840440 -0.000000040078 -1048.64030841641 -0.000000012003 -1048.64030841806 -0.000000001653 -1048.64030841843 -0.000000000376 -1048.64030841857 -0.000000000140 -1048.64030841860 -0.000000000029 -1048.64030841864 -0.000000000036 -1048.64030842 18 0.8015 8.603776469581e+02 -5.291559024795e+03 1.925681032948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571217580 LenY= 1570403074 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. 0.8015 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 C C C H H N H N H C C C H C H C H H B O C C C C C C H H H H H I 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 -0.01619 0.00017 -0.00059 0.00004 0.00003 0.01458 -0.00012 0.00091 -0.00019 -0.00709 -0.01017 0.00729 0.00095 0.00705 0.00105 -0.00976 -0.00113 -0.00126 0.02696 0.01021 0.00337 0.34036 0.00202 0.02798 -0.00388 0.02864 0.00606 0.00595 0.00187 0.00070 0.00189 0.00131 -18.19759 0.19134 -0.66206 0.19320 0.14516 4.71190 -0.51998 0.29364 -0.83613 -7.97424 -11.42837 8.19932 4.24257 7.92319 4.67471 -10.97521 -5.03644 -5.65147 38.66810 -6.18750 3.78400 382.63487 2.27637 31.45393 -4.35988 32.19518 27.10854 26.61065 8.38101 3.14736 8.45496 1.17749 -6.49335 0.06827 -0.23624 0.06894 0.05180 1.68132 -0.18554 0.10478 -0.29835 -2.84541 -4.07793 2.92572 1.51385 2.82719 1.66805 -3.91623 -1.79713 -2.01659 13.79774 -2.20785 1.35023 136.53364 0.81227 11.22354 -1.55571 11.48804 9.67300 9.49534 2.99055 1.12306 3.01694 0.42016 -6.07006 0.06382 -0.22084 0.06445 0.04842 1.57172 -0.17345 0.09795 -0.27890 -2.65992 -3.81210 2.73500 1.41517 2.64289 1.55932 -3.66093 -1.67998 -1.88513 12.89829 -2.06393 1.26221 127.63325 0.75932 10.49190 -1.45430 10.73916 9.04244 8.87636 2.79561 1.04985 2.82027 0.39277 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 0.003405 -0.000165 -0.000354 0.000105 -0.000221 -0.009466 0.001291 -0.005793 0.001239 -0.041466 -0.041005 0.018672 0.000457 0.021179 0.000276 -0.009956 -0.001305 -0.002061 0.144917 0.122346 0.028085 0.720431 0.027192 0.027720 0.026721 0.028494 -0.006117 -0.005917 0.000939 0.000788 0.000971 -0.054972 0.000597 0.002147 0.000347 0.000636 0.000988 0.002200 0.000004 -0.003532 0.001859 0.006123 0.007409 0.031082 -0.000972 0.029235 -0.000409 0.002005 -0.002470 -0.002072 -0.066825 0.061265 -0.073287 -0.307469 -0.066399 0.000272 -0.039415 -0.000384 -0.006993 -0.006502 -0.002912 -0.001858 -0.003172 0.029640 -0.004002 -0.001982 0.000006 -0.000741 -0.000768 0.007266 -0.001294 0.009325 -0.003098 0.035343 0.033596 -0.049754 0.000514 -0.050414 0.000133 0.007951 0.003774 0.004132 -0.078092 -0.183610 0.045202 -0.412962 0.039207 -0.027992 0.012694 -0.028110 0.013110 0.012418 0.001973 0.001070 0.002201 0.025332 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 -0.003315 -0.001123 0.000639 0.000635 0.000249 0.003910 0.001249 -0.001173 0.001865 -0.053660 -0.053929 0.076832 -0.002149 0.078930 -0.002054 -0.023766 0.000852 0.001022 0.042892 0.274145 0.002641 -0.046347 -0.021072 -0.001994 -0.003451 0.000043 0.001548 -0.001225 -0.001530 -0.000260 0.001102 -0.014324 0.001886 -0.000774 -0.001043 0.000020 -0.000094 0.002293 0.001655 0.004755 -0.000378 -0.001476 0.012172 -0.004074 0.002877 -0.006707 -0.002945 0.001681 0.004736 -0.004254 -0.009046 -0.022337 0.046314 0.012040 -0.040505 -0.003643 0.000919 0.003996 0.004980 -0.005130 -0.004711 0.000064 0.004867 0.000849 0.004438 0.001308 -0.000541 0.000146 -0.000271 0.014577 0.000587 -0.006178 -0.002029 -0.009152 0.012857 -0.006389 -0.003091 -0.005161 0.003559 0.001308 -0.003674 0.004081 -0.001955 -0.020023 0.028010 -0.031415 0.038832 -0.008053 0.015537 -0.008639 0.005433 0.006201 0.001711 0.000874 0.001350 -0.000064 -0.294 -0.5382 0.7899 0.5569 0.5752 0.5992 0.7768 -0.6161 -0.1306 -0.0077 0.002 0.0057 -1.037 0.27 0.767 -0.37 0.096 0.274 -0.346 0.09 0.256 1 C 13 0.2146 -0.2182 0.952 0.9012 0.4199 -0.1069 -0.3765 0.8809 0.2867 -0.0025 -6.0E-4 0.0031 -0.33 -0.08 0.41 -0.118 -0.029 0.146 -0.11 -0.027 0.137 2 C 13 0.7868 -0.1093 0.6075 -0.2924 0.8007 0.5228 -0.5435 -0.589 0.598 -0.0012 -2.0E-4 0.0015 -0.167 -0.032 0.2 -0.06 -0.011 0.071 -0.056 -0.011 0.067 3 C 13 0.0803 -0.1398 0.9869 0.8316 -0.5365 -0.1437 0.5496 0.8322 0.0732 -8.0E-4 -3.0E-4 0.0011 -0.406 -0.165 0.57 -0.145 -0.059 0.203 -0.135 -0.055 0.19 4 H 1 0.1005 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-10.541 4.582 5.959 -3.761 1.635 2.126 -3.516 1.528 1.988 11 C 13 0.6462 -0.6248 -0.4382 0.3524 -0.265 0.8975 0.6769 0.7344 -0.049 -0.0529 -0.0495 0.1023 -7.093 -6.638 13.731 -2.531 -2.369 4.9 -2.366 -2.214 4.58 12 C 13 -0.0502 0.7666 0.6402 0.8133 0.4034 -0.4193 0.5797 -0.4996 0.6437 -0.0034 -0.0021 0.0055 -1.821 -1.116 2.937 -0.65 -0.398 1.048 -0.607 -0.372 0.98 13 H 1 0.691 -0.6309 0.3528 -0.2213 0.28 0.9341 0.6882 0.7235 -0.0538 -0.0543 -0.0504 0.1047 -7.289 -6.759 14.048 -2.601 -2.412 5.013 -2.431 -2.255 4.686 14 C 13 0.2057 -0.6453 0.7357 0.812 0.5321 0.2398 -0.5462 0.5481 0.6334 -0.0038 -0.0019 0.0058 -2.033 -1.035 3.069 -0.726 -0.369 1.095 -0.678 -0.345 1.024 15 H 1 0.7873 0.6138 -0.0582 0.0458 0.0359 0.9983 -0.6148 0.7887 -1.0E-4 -0.0286 0.0081 0.0205 -3.839 1.084 2.755 -1.37 0.387 0.983 -1.28 0.361 0.919 16 C 13 -0.5926 0.6249 0.5082 0.6765 0.7286 -0.1072 0.4373 -0.2803 0.8545 -0.0063 -0.0011 0.0074 -3.343 -0.607 3.95 -1.193 -0.217 1.41 -1.115 -0.202 1.318 17 H 1 0.6241 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3.46252 3.46679 3.47287 3.48296 3.49216 3.50050 3.50142 3.51628 3.52596 3.53484 3.53571 3.56372 3.56947 3.57644 3.58010 3.58498 3.58751 3.58848 3.59950 3.60027 3.60730 3.61561 3.61956 3.62405 3.63236 3.64194 3.65618 3.66497 3.67308 3.67603 3.68266 3.70428 3.70902 3.72597 3.73415 3.74121 3.74324 3.75687 3.76120 3.77022 3.77767 3.79302 3.80672 3.81370 3.82679 3.84434 3.84604 3.85019 3.85309 3.85522 3.85598 3.86231 3.87154 3.87957 3.89556 3.89668 3.89840 3.90340 3.90719 3.91211 3.92663 3.93048 3.94631 3.95033 3.96252 3.97009 3.97352 3.97501 3.97622 3.98410 3.98554 3.99150 3.99612 4.01440 4.02029 4.03865 4.05061 4.07755 4.08668 4.10705 4.12065 4.12771 4.15602 4.16971 4.17287 4.17370 4.17484 4.18346 4.18503 4.19022 4.20599 4.23109 4.24637 4.25381 4.28123 4.28215 4.28417 4.28820 4.30867 4.31292 4.32216 4.32569 4.33430 4.35110 4.37578 4.37639 4.37969 4.38349 4.38571 4.38735 4.39334 4.40851 4.41138 4.41707 4.42285 4.42768 4.43309 4.43517 4.43808 4.49379 4.49763 4.51469 4.52693 4.56130 4.56272 4.58641 4.61516 4.64211 4.64743 4.65463 4.67737 4.69415 4.70437 4.71902 4.72244 4.73316 4.74233 4.74699 4.75421 4.75940 4.78028 4.78062 4.79392 4.80712 4.80912 4.81763 4.82442 4.83603 4.84617 4.85895 4.86576 4.87775 4.88458 4.93096 4.95401 4.96661 4.97006 4.98729 4.98958 5.01218 5.01721 5.02691 5.04307 5.04449 5.04767 5.05644 5.10373 5.11501 5.14007 5.14357 5.15159 5.17102 5.18372 5.23729 5.24260 5.25067 5.25716 5.30523 5.32795 5.32837 5.33493 5.34056 5.36920 5.39889 5.40822 5.41341 5.42110 5.43585 5.46833 5.47496 5.48881 5.49679 5.50865 5.51460 5.54138 5.54769 5.56233 5.58744 5.61336 5.62630 5.65419 5.67886 5.71687 5.71785 5.71953 5.75319 5.76203 5.76701 5.80412 5.82551 5.89004 5.92743 6.01420 6.03177 6.09508 6.11024 6.20227 6.21153 6.25722 6.31667 6.47145 6.50714 6.57746 6.65551 6.70558 6.75136 6.84826 6.92724 6.93637 6.95595 7.22746 7.24236 15.53969 22.40641 22.95363 22.96095 22.98451 22.99527 23.16200 23.26234 23.29388 23.29569 23.39486 23.45336 23.61673 23.77674 23.99936 32.94632 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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) GINC-NODO01 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1048.6403084 S2=0.801499 S2-1=0. S2A=0.751461 RMSD=4.305e-09 Dipole=0.0337325,4.3701606,0.0413896 Quadrupole=-6.1998871,4.2451274,1.9547598,-23.8025516,3.3877943,-0.5877888 PG=C01 [X(C14H13B1I1N2O1)] 0 -1.8494994937 1.6492072988 0.0311566325 0 -2.6504246018 3.7452763125 -0.1000426058 0 -1.3814842827 3.8154548633 0.3824498217 0 -3.3754138718 4.5241606565 -0.3131778121 0 -0.7758746772 4.6689555994 0.6692591556 0 -2.9064733078 2.4055934187 -0.3076734793 0 -3.7685572671 2.0008552427 -0.6571102008 0 -0.9233835457 2.5179050678 0.4519209969 0 0.007823192 2.1917356693 0.7121581677 0 -2.4526774174 -0.5667291288 -1.3200749779 0 -2.339522565 -0.6206059169 1.3296104195 0 -3.3272261635 -1.5899799795 -1.2517678193 0 -2.1794045945 -0.1896005839 -2.3140151699 0 -3.2164732424 -1.6435134115 1.2946743515 0 -1.9893616052 -0.276130803 2.3106883021 0 -3.7727565263 -2.1905941057 0.0326843805 0 -3.766917251 -2.0571807829 -2.13946909 0 -3.5815438429 -2.1428141853 2.198304323 0 -1.8270299953 0.043498739 -0.0074871 0 -4.5809328418 -3.1041467825 0.0458212246 0 3.8053210162 -0.6050757473 1.1479523873 0 3.1418507507 -0.3272413121 -0.0358945809 0 3.7997166226 0.018893701 -1.204669317 0 5.1969854248 0.0867172068 -1.1828389288 0 5.8946316561 -0.1881865035 -0.0056815649 0 5.2026113786 -0.5335684124 1.1561012848 0 3.257304455 -0.8785382693 2.0535204643 0 3.2467416177 0.2294434453 -2.1238826017 0 5.7419842127 0.3536161098 -2.0921153001 0 6.9855552998 -0.1350418697 0.0058449475 0 5.7518735718 -0.7516627818 2.0757423119 0 0.5987428951 -0.448444755 -0.0551086226